smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OCCc1c(O)ccc2c1O[C@H]1C[C@H]2Oc2cc(O)ccc21 2356417220 VFQJJICIZYJQOU-JKSUJKDBSA-N 300.310 2.590 0 1 DFAF O=C1c2cccc3ccc(-c4ccc(O)cc4)c(c23)[C@H](O)[C@H]1O 100821923 OVOZGVQCKWVCQO-OALUTQOASA-N 306.317 2.803 0 1 DFAF endogenous,in-man CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)c(C)c2)CC1 61926274 CBBIYNMKYARZPO-ZDUSSCGKSA-N 307.365 2.940 0 3 DFAF N[C@@H](CCc1ccccc1)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702291 FKLBOZQFXDSBBH-IAGOWNOFSA-N 318.357 2.702 0 1 DFAF Cc1cc(C)c2c(C(=O)N(C)C)cc(-c3cnc(N)nc3)nc2c1 63856065 XURRCKOGVBHNAR-UHFFFAOYSA-N 321.384 2.593 0 1 DFAF c1c2c(cc3c1O[C@H]1c4ccc5c(c4OC[C@@H]31)OCO5)OCO2 14763431 XEVNFKSGEIUCCG-BONVTDFDSA-N 312.277 2.754 0 1 DFAF biogenic O=C(c1ccc(Cl)cc1)N1CCN(c2cccnc2)CC1 72181382 OSMXLOSLIMVOOB-UHFFFAOYSA-N 301.777 2.697 0 1 DFAF O=c1[nH]c2ccccc2c2c(=O)n(-c3cccc(Cl)c3)[nH]c12 135801189 XUVKDAMSFVGWGX-UHFFFAOYSA-N 311.728 2.814 0 1 DFAF Cc1cc2c(-c3ccc(NS(C)(=O)=O)cc3)ccnc2[nH]1 40412734 WPDHZQKGFNEVJJ-UHFFFAOYSA-N 301.371 2.910 0 1 DFAF Cc1cc([C@H](CN)C(=O)Nc2ccc3cnccc3c2)ccc1O 145785714 JQJZTJLGOHMYCT-KRWDZBQOSA-N 321.380 2.930 0 1 DFAF O=S(=O)(Cc1ccccc1)c1nnc(-c2ccccc2)o1 95665629 CSYCZDLZUQOAMB-UHFFFAOYSA-N 300.339 2.711 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@H]2O 254044259 CXGDRQWRJUSSAR-SDWFYRCOSA-N 308.462 2.722 0 3 DFAF CN(C)C(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587090196 NHMSGMBMSZGBGH-UHFFFAOYSA-N 316.311 2.800 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2cc(O)ccc2[nH]1 586967770 DMMIVDCYAYHVQB-UHFFFAOYSA-N 301.327 2.507 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc(CN(C)C)s1)O2 587411223 BYJTVKDHXSXSCT-AWEZNQCLSA-N 317.414 2.802 0 1 DFAF C[C@@]1(c2cn[nH]c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591177 BKDOTOUUOFJTFX-YJBOKZPZSA-N 322.320 2.992 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=N)S 587869541 JYGPZKLUFBLZQS-UHFFFAOYSA-N 302.281 2.685 0 1 DFAF O=C(O)/C=C/C=C/c1nc2nc(Cl)nc(C(F)(F)F)c2[nH]1 587966295 AXDVKSFJVGAQGV-ZPUQHVIOSA-N 318.642 2.679 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1 586951395 ZXSNYHXSZFYBCR-UHFFFAOYSA-N 305.334 2.741 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2cc(Cl)cnc2[nH]1 587229042 ZEXLUCAPHAEKDR-UHFFFAOYSA-N 314.776 2.513 0 1 DFAF C[C@]1(CC(=O)Cc2ccccc2)NCCc2nc3ccccn3c21 962981924 HSNRDMFSISPOSW-HXUWFJFHSA-N 319.408 2.897 0 1 DFAF Nc1oc2cnccc2c1Nc1ccc(N2CCOCC2)cc1 222944803 OSKMZSUCTQCFGO-UHFFFAOYSA-N 310.357 2.990 0 1 DFAF CCCn1c(-c2ccc(C(=N)N)cc2)nc2cc(C(=N)N)ccc21 1772578288 UWLRDURFHBNHQD-UHFFFAOYSA-N 320.400 2.681 0 1 DFAF COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(O)ccc3cc1-2 5999210 XXLNLCVMHJBPLJ-UHFFFAOYSA-O 324.356 2.779 0 1 DFAF COCCN1CCC[C@@]2(CCN(CCCC(F)(F)F)C2)C1 15076153 MJJULDSDSFQPLM-AWEZNQCLSA-N 308.388 2.763 0 1 DFAF O[C@@H](CCc1ccccc1)C[C@@H](O)C[C@@H](O)c1ccccc1 15121948 SHAZKLZWCSSUKD-IPMKNSEASA-N 300.398 2.855 0 1 DFAF CN1C(=O)C=C[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]12 169713506 YHFQMWFGXWPJJT-KINXBYQESA-N 303.446 2.987 0 1 DFAF CCCCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C)c1 201447585 OLCLBTBTQRQPFX-HNNXBMFYSA-N 303.406 2.908 0 3 DFAF Cc1ccc(Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)cc1 1857617052 OWDAVCUULPLPFK-UHFFFAOYSA-N 316.364 2.984 0 1 DFAF CCc1nc(-c2ccc(Oc3ccnc(C(=O)NC)c3)cc2)no1 1857639024 BSWCCBWAWTXNSQ-UHFFFAOYSA-N 324.340 2.846 0 1 DFAF COc1ccc(OC)c(-c2sc3nc(N)nc(N)c3c2C)c1 3814992 HZLAEKPBPKLCAR-UHFFFAOYSA-N 316.386 2.848 0 1 DFAF COc1ccc(C)cc1Nc1nc2ccccc2n2nnnc12 4824095 URBZASYVHMURMV-UHFFFAOYSA-N 306.329 2.733 0 1 DFAF CCCN(C)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1 28866195 FVEOEDXGPAIVKA-UHFFFAOYSA-N 307.344 2.794 0 1 DFAF Nc1cc(Cl)ccc1C(=O)NCCCCCn1ccnc1 26382982 NDOOBTASLPXAPU-UHFFFAOYSA-N 306.797 2.719 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 2356517825 VTVQHYQGTTVKDE-XGWTYTTDSA-N 310.397 2.730 0 1 DFAF CC[C@]12CC[C@H](O)N3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@H]32 2356568150 GPZAAEDJFTXBIR-CAMMJAKZSA-N 312.413 2.944 0 1 DFAF O=C(NCCc1cccs1)n1sc2ccccc2c1=O 38304521 UZQYVRYDJUXDFW-UHFFFAOYSA-N 304.396 2.925 0 1 DFAF CO[C@H]1C=CC2=CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 14692276 RKCJHMMSHHJAEB-HNAYVOBHSA-N 311.381 2.774 0 1 DFAF biogenic COc1c(O)c2c(c(O)c1OC)C(=O)C[C@H](c1ccccc1)O2 14728477 KZDDYSMOBDHKFT-LLVKDONJSA-N 316.309 2.822 0 1 DFAF biogenic CC(C)(C)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2CC(O)C3)cc1 49785406 DJLICOBFOFJIQN-YIONKMFJSA-N 323.458 2.661 0 1 DFAF CC[C@@H](C)[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 49046642 ZVPBSBNCFUFURP-BXUZGUMPSA-N 312.435 2.591 0 1 DFAF Cc1cc(C[C@H]2COC[C@@H]2NCc2ccc(C)c(C)c2)on1 299841901 BHEPQIZWCHAJHL-WMZOPIPTSA-N 300.402 2.947 0 1 DFAF CC[C@@]1([C@@H](C)CN(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428860 LUPGQJXUKYFHPF-FVMIAERFSA-N 303.402 2.789 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1n[nH]c3cc(N)ccc13)O2 587396742 ONNJASMYOUOWGT-OAHLLOKOSA-N 308.341 2.742 0 1 DFAF Cn1ccnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576187 IBTDNQNRONPZKD-PBHICJAKSA-N 322.320 2.829 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CO2)N1 587830884 GMRNSLVRCFEQOA-HYJLZEBJSA-N 300.171 2.736 0 1 DFAF O=C1C[C@H](CNC(=O)C2CCC2)Oc2c1ccc1c2CCCC1 587510160 FSJYBNYJKQZIFO-CQSZACIVSA-N 313.397 2.816 0 1 DFAF Cc1ccc(-c2ccc(-c3nc4c(O)nc(O)nc4[nH]3)cc2)o1 586905519 SDCAAWZMKUBHTE-UHFFFAOYSA-N 308.297 3.000 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@@H](O)[C@H]4O)cc1 15044659 SPLDXWBMWDTALK-FHWLQOOXSA-N 308.333 2.654 0 1 DFAF endogenous,in-man O=C(Cc1ccccc1)N1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 169294830 FIOPMBNBJLVGJI-QRVBRYPASA-N 310.441 2.586 0 1 DFAF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2ccccc2)[C@H]1C 169714782 YBSGHBBOEYZGSD-NHYWBVRUSA-N 315.369 2.904 0 1 DFAF CC(=O)N1CCN(Cc2ccccc2C(=O)O)c2ccccc21 1857754217 XPBZBRSTASEGTJ-UHFFFAOYSA-N 310.353 2.758 0 1 DFAF O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2C(=O)O)n1 198450 UGYPKDYYVUSSPB-UHFFFAOYSA-N 308.293 2.936 0 3 DFAF CCOC(=O)CSc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C 421744 ZNMKSGIVCSDKRG-PSLIRLAXSA-N 307.419 2.702 0 1 DFAF COc1cc2c(c3c1C=C[C@](C)(CCC(=O)O)CO3)C(=O)OC2 2356433933 ZIQFNVYQHGVRCV-QGZVFWFLSA-N 318.325 2.642 0 1 DFAF CC(C)(C)N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1 6809506 IAILNENDGXBAOK-LSDHHAIUSA-N 310.463 2.664 0 1 DFAF CCNC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N 103147453 IDVAPOIEFWYEGC-UHFFFAOYSA-N 306.387 2.764 0 1 DFAF CCCCN(CC)C(=O)Cc1nc(-c2ccc(OC)cc2)no1 20515869 SLIRZHMPBFLRJO-UHFFFAOYSA-N 317.389 2.936 0 1 DFAF c1ccc(-c2cn3c(n2)CO[C@H](CNCc2cccnc2)C3)cc1 2356724022 ZPVFZOHWCCTSEL-QGZVFWFLSA-N 320.396 2.634 0 1 DFAF CC(C)C[C@@H]1COc2c(Cl)cccc2S(=O)(=O)N1C 72119589 JZMNVNYCAFQCLW-SNVBAGLBSA-N 303.811 2.768 0 1 DFAF COc1cccc(OC[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587400501 QCZQXUKZOBJQAI-CQSZACIVSA-N 313.353 2.999 0 1 DFAF Oc1nc(O)c2nc(-c3cc(Cl)nc4ccccc34)[nH]c2n1 587084912 JEKZPGWXSMMVAT-UHFFFAOYSA-N 313.704 2.633 0 1 DFAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cncnc2[nH]1 587109349 MRDSAQYAVUNIQZ-UHFFFAOYSA-N 308.219 2.737 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn3c(n1)SCC3)O2 587415335 RFJQDWIDUWZPOR-CYBMUJFWSA-N 301.371 2.586 0 1 DFAF CC[C@H](C)n1nccc1[C@H]1NCCc2c1c(C(C)C)nn2C 962915896 VYADJVUXZZJHJH-YVEFUNNKSA-N 301.438 2.946 0 1 DFAF Cc1cc(Cl)cc2c1OCC[C@]21c2c(cnn2C)CCN1C 963956824 ZKIBJNZTBLCGHX-QGZVFWFLSA-N 317.820 2.896 0 1 DFAF CCCNC(=O)[C@@H]1CC(c2ccccc2C(F)(F)F)=NO1 12726497 GHNIUUMBRQKWQQ-LBPRGKRZSA-N 300.280 2.725 0 3 DFAF COCCCNc1nccn2c(-c3ccccc3OC)cnc12 1857585320 JTDZEVBKTFVFAN-UHFFFAOYSA-N 312.373 2.853 0 1 DFAF CC(C)=CCC/C(C)=C\CC(P(=O)(O)O)P(=O)(O)O 29123515 HMRLDZHPNDPQNS-YFHOEESVSA-N 312.239 2.751 0 1 DFAF c1ccc(-c2cnnc(NC[C@@H]3COc4ccccc4O3)n2)cc1 23214645 IWRNGMOGEMPCTK-CQSZACIVSA-N 320.352 2.791 0 1 DFAF O=C(NC=Cc1ccc(O)cc1)c1cc(O)c2cccc(O)c2n1 2356756249 KWKWBUHGGDKPDV-UHFFFAOYSA-N 322.320 2.752 0 1 DFAF CC(C)NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1 64513298 KXXBJORBAZATQM-UHFFFAOYSA-N 321.384 2.859 0 1 DFAF O=C(Nc1ccc(-c2ccncc2)c(-c2ccncn2)n1)C1CC1 49090028 RKZCVMYYPOBFIR-UHFFFAOYSA-N 317.352 2.949 0 1 DFAF O=C(O)C(=O)c1c[nH]c2cc(Cc3cccc(C(=O)O)c3)ccc12 49115136 LSRLYRRXBVMWMZ-UHFFFAOYSA-N 323.304 2.724 0 1 DFAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@@]12CCCCCC2=O 84534314 BFRKKGWIYDVWGY-RTBURBONSA-N 312.413 2.998 0 1 DFAF CC(C)[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C 49036563 CWAMDNKPRNQARP-ZDUSSCGKSA-N 312.435 2.591 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OCO3)CC2=O 238776710 HJWPHOMVWPXXPK-AWEZNQCLSA-N 314.293 2.836 0 1 DFAF O=c1cc(CO)oc([C@H](c2ccccc2)c2ccc(O)cc2)c1O 299827632 GTIQXIOYFJHZPA-QGZVFWFLSA-N 324.332 2.724 0 1 DFAF CCCO[P@](=O)(O)OCCSC(=S)N1CCCC1 299828989 YOSGHVXWTHWGQO-UHFFFAOYSA-N 313.381 2.644 0 1 DFAF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630209 VQTGSVHJNNTATC-UHFFFAOYSA-N 316.663 2.627 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ncc[nH]c-2n1 586915167 BOORIMKGEVAWTN-SJCJKPOMSA-N 308.341 2.521 0 1 DFAF COCC(=O)Cc1nc2cc(Br)c(C)c(C)c2[nH]1 587563564 UPKASFNAYNHHCL-UHFFFAOYSA-N 311.179 2.700 0 1 DFAF Cn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)cn1 587632403 WIIRLIPBJVLILG-UHFFFAOYSA-N 307.712 2.988 0 1 DFAF Cc1nc(Br)sc1-c1nc2cc(N)ncc2[nH]1 587010808 GVCVYCIZWFJGNQ-UHFFFAOYSA-N 310.180 2.735 0 1 DFAF C[C@H](c1nc2c(O)nc(N)nc2[nH]1)c1ccccc1C(F)(F)F 587098137 NSLPICRGDOJVQY-LURJTMIESA-N 323.278 2.811 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc[nH]2)N1 587796030 ZLTPQJJUXSKSBX-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3C(=O)COCC3=O)c2c1 587642561 MOKLIGSOGYUKLL-SNVBAGLBSA-N 300.358 2.880 0 1 DFAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccnc(O)c2[nH]1 586882422 SKNVYZCHQGLMPM-UHFFFAOYSA-N 309.325 2.592 0 1 DFAF COC(=O)c1scnc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587411250 CFQQVCDAYOPUMK-NSHDSACASA-N 318.354 2.527 0 1 DFAF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(O)[C@H]2C1 15057659 POZYOVPQCDLBIQ-NJNCZSALSA-N 310.390 2.526 0 1 DFAF biogenic CCOC(=O)[C@H](C)c1nc2ccc(C(F)(F)F)cc2[nH]c1=O 3588702 XASNNFVQYWSPSR-SSDOTTSWSA-N 314.263 2.609 0 1 DFAF CC1(C)CC(=O)[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3C=C[C@@](CO)(C3)C[C@H]12 2356484157 KKTZGRHKRAHOHR-FNPPUHCGSA-N 318.457 2.954 0 1 DFAF CC(=O)N1CCc2cc(C(=O)CN3C[C@@H](C)C[C@@H](C)C3)ccc21 6737108 MCDFPQPDHYTJJW-OKILXGFUSA-N 314.429 2.756 0 1 DFAF Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1 8830333 UATBAFSQEUUOOO-UHFFFAOYSA-N 312.394 2.871 0 3 DFAF COc1c(O)cc2c(c1OC)O[C@H]1c3ccc(O)cc3OC[C@@H]21 58581857 CHQXHOMGCLNJIG-FZMZJTMJSA-N 316.309 2.725 0 1 DFAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cccc(C(F)(F)F)c1 61906492 QRZCFEKLTNMCKH-AWEZNQCLSA-N 315.291 2.873 0 3 DFAF CC(=O)OCC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356753600 LMYKUXLTKAEJLC-DISONHOPSA-N 312.450 2.906 0 1 DFAF CN1C2=C3N[C@@H]4C=CC=CC4=C3CCN2C(=O)c2ccccc21 2356825577 HEPVDEDDWGVTPS-OAHLLOKOSA-N 303.365 2.546 0 1 DFAF C[C@@H]1Nc2ccc(N3CCOCC3)cc2C(=O)N1c1ccccc1 72113871 BFABFIFAPOICCB-CQSZACIVSA-N 323.396 2.942 0 1 DFAF Cn1c2c(c3ccccc31)[C@H]1CCCC[C@H]1[C@H]1C(=O)NC(=O)[C@@H]21 138898325 SKKYVSNEQAPJDQ-IRHXVLAXSA-N 308.381 2.822 0 1 DFAF Cn1nc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(F)c1O 587154561 DRTLUHYZKLZOQH-UHFFFAOYSA-N 300.215 2.827 0 1 DFAF COC(=O)c1cccc2nc([C@H](C)Sc3ncccn3)[nH]c12 586963317 HFJNCDYTAXPPJH-VIFPVBQESA-N 314.370 2.993 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](c1ccc(F)cc1)C3 587369829 PQKJGAIBQWGINZ-JTQLQIEISA-N 311.316 2.848 0 1 DFAF N=C(N)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587115003 CRIVUJVYYQNAES-UHFFFAOYSA-N 305.263 2.928 0 1 DFAF O=C1COc2cc3[nH]c([C@H]4C[C@H]5C=CC[C@@H](C4)C5=O)nc3cc2N1 586886956 RBNNVNCOYWQAOC-VWYCJHECSA-N 323.352 2.533 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4c(N)cccc41)[C@@H](C2)C3=O 587434067 QHIQKULEDIMLPY-LIRRHRJNSA-N 307.349 2.867 0 1 DFAF CCOC(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086121 SPFYTQQGJPVDCR-UHFFFAOYSA-N 302.721 2.850 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CO 587397754 AXLSOMSMPZLZKV-KRWDZBQOSA-N 313.353 2.785 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CO2)N1 587831217 HJCWSUBKTRKRMK-OHILOLKFSA-N 300.171 2.736 0 1 DFAF COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C 13580846 WRYKYFPFYKSJNN-UHFFFAOYSA-N 301.375 2.591 0 1 DFAF O=C(Cn1cc(-c2ccccc2Cl)nn1)Nc1nccs1 1857588928 IAIJQSKUAHGDIH-UHFFFAOYSA-N 319.777 2.694 0 1 DFAF COc1ccccc1[C@H]1C[C@H](c2ccc(O)cc2)NN1C(C)=O 28137175 GJLBMGFVFZXQTH-IAGOWNOFSA-N 312.369 2.940 0 1 DFAF CC1=C[C@H](O)[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(O)C=CC=CC(=O)O 2356572964 UIZBWUKMTZMEGS-DZVRLBOMSA-N 306.402 2.534 0 1 DFAF COc1cc2ccn(CCC(=O)O)c3ccnc(c1OC)c23 2356852027 QMJHOLKEDRKCAY-UHFFFAOYSA-N 300.314 2.681 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C=O)CC2 13481262 GMORLRAMBXQBJI-OAHLLOKOSA-N 309.365 2.983 0 1 DFAF biogenic Fc1ccc([C@H]2[C@@H](c3ccncc3)N[C@H]3SCCN23)cc1 45253536 XGMVHNIBSBJMQP-OWCLPIDISA-N 301.390 2.939 0 1 DFAF CN1CC[C@]2(CCCCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49068375 IZTBFQJYDHFGLO-IRXDYDNUSA-N 318.804 2.952 0 1 DFAF CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](O)[C@]4(CO)C=C[C@]3(C4)[C@@H](O)C[C@H]12 238760204 AQCWXXFWDZMZFD-KHUABEEFSA-N 320.473 2.889 0 1 DFAF C1=C2CCCN3[C@H]4CCC[C@H](N4)[C@]4(C[C@H]1[C@@H]1CCCCN1C4)[C@H]23 238732611 KNWAHXHMMOLUAW-RPZLJYRGSA-N 313.489 2.733 0 1 DFAF COc1ccc2c(c1OC1CCCC1)CC[C@]21CNC(=O)C1 95572063 PWCZBGKUUMJJEK-SFHVURJKSA-N 301.386 2.721 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCCc1cccc(F)c1 261104610 HDZWTAJVYGVJEQ-XTSSAODFSA-N 311.400 2.519 0 1 DFAF COc1ccccc1[C@H]1Cn2ccnc2CN1Cc1c[nH]nc1C 299850410 DBZUXHHWDPLNMS-MRXNPFEDSA-N 323.400 2.680 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1cnc2ccccc2n1 587652752 IDGDKPRMZVQJAT-UHFFFAOYSA-N 308.728 2.982 0 1 DFAF Cc1cc(C)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2c1 587256663 LTZLZDQGQGZPHI-GFCCVEGCSA-N 303.406 2.781 0 1 DFAF N[C@H](Cc1nc2cnc(Cl)[nH]c-2n1)c1ccccc1Cl 587055371 BDOGGXIFIRPTQM-SECBINFHSA-N 308.172 2.854 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1sc(O)nc1Cl)[C@@H](C2)C3=O 587450805 KYAGRYPTJLUTDO-WRWORJQWSA-N 323.757 2.999 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1 586950744 KYFYXWVGLOJNJU-UHFFFAOYSA-N 323.324 2.880 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2cc(F)c(F)cc2[nH]1 587229015 YAQXKXFQPOPKBB-UHFFFAOYSA-N 315.323 2.743 0 1 DFAF OCc1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587118797 QLHAORLIRGBIFN-UHFFFAOYSA-N 310.279 2.513 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H](c3ccccc3C=O)c3cccc1c32 963028236 LTUFILPBRAWTLJ-BFUOFWGJSA-N 306.365 2.642 0 1 DFAF COc1cc(C=O)c(OCc2cccnc2-c2[nH]ncc2C)cn1 146503917 UTVYKQIAACPLMS-UHFFFAOYSA-N 324.340 2.575 0 1 DFAF O=C(Cn1cc2c(n1)CCCC2)NCc1cccc(Cl)c1 5146761 IOTAEXWEDZFABT-UHFFFAOYSA-N 303.793 2.732 0 3 DFAF CC[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O 5651684 KMVJBESLNMZCAQ-KZYORJDKSA-N 302.414 2.970 0 1 DFAF COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCC1 13762231 XGUOOLNVJFTMPT-UHFFFAOYSA-N 313.785 2.575 0 1 DFAF COc1ccc(Cl)c2c1CC[C@@](C)(CN1CCOCC1)C2=O 169319350 HDORSKHFDRBIIQ-KRWDZBQOSA-N 323.820 2.816 0 1 DFAF CC(=O)c1cccc(-c2cncc(C(=O)[C@@H]3CCN(C)C3=O)c2)c1 205750958 FFWMQSYGEBEXCJ-KRWDZBQOSA-N 322.364 2.612 0 1 DFAF COC(=O)[C@H](C(C)=O)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC 13817855 HJECTSCQBYPVQW-CABCVRRESA-N 317.341 2.549 0 1 DFAF c1ccc(-c2nnn(-c3ccccc3Oc3cccnc3)n2)nc1 28396514 PQTOTYDYUAADCW-UHFFFAOYSA-N 316.324 2.912 0 1 DFAF CSc1ccc(C(=O)c2cccc(CC(=O)O)c2N)cc1 28771477 HNFPHKAYJSPLSM-UHFFFAOYSA-N 301.367 2.849 0 1 DFAF O=C(CNC(=O)c1cc2ccccc2cn1)OCc1ccccc1 71341024 OLTWYANHWGGHLP-UHFFFAOYSA-N 320.348 2.708 0 1 DFAF NCCCOc1cccc2ccc(-c3nnc4ccccn34)nc12 96174954 LLIAUBZSOICLJD-UHFFFAOYSA-N 319.368 2.672 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1c(C)noc1C 100028300 PTQTUHGWGGIJET-YEQVNJDRSA-N 320.345 2.713 0 1 DFAF CN1[C@H]2CC[C@H]1CC1(CN=C(c3cn(C)c4ccccc34)O1)C2 100754903 XVKACSKLAHKHES-KBPBESRZSA-N 309.413 2.951 0 1 DFAF COC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C[C@H]2CC[C@H]1N2 101023199 LMRGRSBZWRBHCS-AAVRWANBSA-N 324.218 2.846 0 1 DFAF NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3CC2CC2)c1 101366375 AQEIRYQRLMXQPR-SCAQPMJSSA-N 300.402 2.570 0 1 DFAF CCOCCCn1cnc2c3ccc(OC)cc3nc-2c1O 101868368 WESXUSXALICULW-UHFFFAOYSA-N 301.346 2.677 0 1 DFAF O=C1N(c2ccc(C#Cc3cccnc3)cn2)C[C@H]2CCCCN12 144079386 UTZDAUNSQCXFPR-QGZVFWFLSA-N 318.380 2.671 0 1 DFAF CCN(CC)CCn1c2c3c(n[nH]c(=O)c4cccc1c34)CCC2 150201839 PNRLVHMYIPKIQD-UHFFFAOYSA-N 324.428 2.708 0 1 DFAF O=C(NCc1nc2cccc(O)c2[nH]1)c1cc2c(s1)CCC2 587035390 SVSZYAHYTCBBNB-UHFFFAOYSA-N 313.382 2.749 0 1 DFAF Cc1ccc(NC2(c3nc4c(O)nc(N)nc4[nH]3)CCCC2)cc1 587236873 GVZLHMPGITXCCH-UHFFFAOYSA-N 324.388 2.831 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCO)cc1)O2 587401304 VWRDXKSYONBTOA-KRWDZBQOSA-N 313.353 2.655 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@H](C)[C@@H]1C 587483600 FZQCUGZRQVIHGZ-GBNMTWHSSA-N 304.342 2.630 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccnc(O)n1 587871964 RDKDFDBOCIVXTC-UHFFFAOYSA-N 300.293 2.573 0 1 DFAF CC(=O)CC[C@]1(c2ccco2)NCCc2nc3ccccn3c21 962992904 ZKAKWBLKTQDXFA-GOSISDBHSA-N 309.369 2.686 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1c[nH]nc1C 963609435 NHDPZFVHZXFITP-QGHHPUGFSA-N 301.390 2.533 0 1 DFAF COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1 59185345 TVBLCSQOLNHLAF-UHFFFAOYSA-N 314.385 2.819 0 1 DFAF CCOC(=O)[C@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948228 RFZWVABYIIVIJU-MGPLVRAMSA-N 300.358 2.584 0 1 DFAF CN([C@@H]1CCCC[C@H]1N1CCCC1)S(=O)(=O)c1ccccc1 26836439 HIBDABZFAXNNBV-IAGOWNOFSA-N 322.474 2.714 0 1 DFAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@H](C)[C@@](C)(O)C3 2356594485 ARRDBBNYVHXBPR-YYSFKGJASA-N 316.353 2.694 0 1 DFAF CC(=CCC[C@]1(CO)[C@@H]2CC[C@H](C)[C@@H]3CC=C(CO)[C@@H]1[C@@H]32)CO 2356610319 XWUIGIQNNFPWFK-MWVHYEFZSA-N 320.473 2.915 0 1 DFAF CC(=CCC[C@@]1(CO)[C@H]2C(CO)=CC[C@H]3[C@@H](C)CC[C@@H]1[C@H]32)CO 2356610324 XWUIGIQNNFPWFK-XVAUXIKLSA-N 320.473 2.915 0 1 DFAF C[C@H]1C[C@@H](C)C[C@H]2C=C[C@@](C)(O)[C@@](O)(C=CC=CC(=O)O)[C@H]12 2356744936 QFABOEVEKNNDEB-ZGNWYHJTSA-N 306.402 2.534 0 1 DFAF CCOCCn1c(N2CCCN(CC)CC2)nc2ccccc21 38142535 BZVLDHBAVGTEJA-UHFFFAOYSA-N 316.449 2.605 0 1 DFAF CCOCCOC(=O)c1c(C(C)C)nn(-c2ccccc2)c1N 40953524 IOWOOJVKVRLCLI-UHFFFAOYSA-N 317.389 2.771 0 1 DFAF O=C(O)c1c(NC(=S)N2CCOCC2)sc2ccccc12 43123558 ZZLVPCUAOKNJCF-UHFFFAOYSA-N 322.411 2.629 0 1 DFAF CCN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1 82134040 LBOWKTMLTXZXRJ-UHFFFAOYSA-N 310.401 2.836 0 1 DFAF O=C(Nc1ccccc1)c1ccc2c(C(=O)O)ccc(O)c2n1 473150915 NIEBTAYVZGLSHW-UHFFFAOYSA-N 308.293 2.891 0 1 DFAF Oc1nc(S)nc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587950645 DWOSHNFEYBJIAR-UHFFFAOYSA-N 314.370 2.946 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC3(C[C@H]1C)OCCO3)O2 587409804 UJZIDQFUDUXIDR-SJKOYZFVSA-N 317.385 2.844 0 1 DFAF Cc1ccc(CSCCc2nc3c(O)nc(O)nc3[nH]2)cc1 586970563 GPJAKYMDBVFRJV-UHFFFAOYSA-N 316.386 2.548 0 1 DFAF C[C@H](CSc1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587171762 SDZDMWCFZCMGKM-SSDOTTSWSA-N 320.349 2.799 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2C)N1 587760930 RCGXGXXNJPWDHJ-XLKFXECMSA-N 324.197 2.945 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cnncc2[nH]1 586916176 KXKHWJDPVYQMNQ-SJKOYZFVSA-N 308.341 2.569 0 1 DFAF CS(=O)(=O)c1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 586927688 WUYCBLFBWZJUMB-UHFFFAOYSA-N 312.354 2.510 0 1 DFAF Oc1nc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cs1 587018420 ZYKPKIRNCGYAAS-UHFFFAOYSA-N 321.671 2.806 0 1 DFAF Cc1nc(N)ncc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587512584 YXXUFZPIIGWHLQ-LJQANCHMSA-N 323.396 3.127 0 1 DFAF NC(=O)c1cccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587056059 GXRILEMZOPITPR-GFCCVEGCSA-N 314.776 2.558 0 1 DFAF COc1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2n1 587016317 JSBDWFCQFNTFJO-SNVBAGLBSA-N 302.359 2.942 0 1 DFAF O=C(Cc1nc2cccc(C(=O)O)c2[nH]1)OCc1ccccc1 587783077 VYEHTSJVVRDQLI-UHFFFAOYSA-N 310.309 2.547 0 1 DFAF NC(=O)c1ccc(Nc2ccc3nc(O)[nH]c3c2)c(Cl)c1 1772604181 KFAKXGZEDNIJHF-UHFFFAOYSA-N 302.721 2.764 0 1 DFAF COc1cccc(C(=O)[C@H]2CCCN(C3CCOCC3)C2)c1 12074573 NBCPNQGOYNJJFV-HNNXBMFYSA-N 303.402 2.769 0 3 DFAF COc1ccc2oc(=O)n3nc(-c4ccccc4F)nc3c2c1 13741687 KSRFOSWLHBOAKE-UHFFFAOYSA-N 311.272 2.650 0 1 DFAF CC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C 13862897 FOQUFWLSTRWRNU-AWEZNQCLSA-N 312.406 2.638 0 1 DFAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCSCC1 169348440 QWHGTWMOOIRLED-ZPUQHVIOSA-N 303.383 2.560 0 1 DFAF CN1CCN(c2ccnc(-c3ccccc3C(F)(F)F)n2)CC1 4267911 FIEWMDQEAPHSBE-UHFFFAOYSA-N 322.334 2.914 0 1 DFAF NCc1cnnc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1 1857584616 YUMQKJJCXTUHCO-UHFFFAOYSA-N 320.352 2.980 0 1 DFAF C[C@@H]1CC=CCCC=C[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1 253650563 DRIZFYXNZQASTN-TZMCWYRMSA-N 318.369 2.843 0 1 DFAF N[C@@H]1C[C@@H](N)c2c(Br)sc(Br)c21 1655375 AGOSPOJAHAQBDE-PWNYCUMCSA-N 312.030 2.676 0 1 DFAF O=c1c2ccccc2c(C(=S)Nc2ccccn2)c2n1CCN2 100086767 JVMMZBYQLPMAHY-UHFFFAOYSA-N 322.393 2.610 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1 61907170 XUYVPMKCSNZFLM-QGZVFWFLSA-N 307.365 2.940 0 3 DFAF Cc1cc(Nc2cccc(Cl)c2)n2nc(CN(C)C)nc2n1 73314728 LFTCXJMYMJRJEM-UHFFFAOYSA-N 316.796 2.891 0 1 DFAF COc1ccc2c(=O)c3c(n(Cc4ccccc4)c2c1)OCC3=O 43103268 GUAIXKMHFDVZEQ-UHFFFAOYSA-N 321.332 2.634 0 1 DFAF CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1OC(C)=O 238786062 QHXMFFURBASZNH-OOIOKDSXSA-N 312.406 2.757 0 1 DFAF COc1cnc([C@@H](OC)OC(C)=O)c2[nH]c3ccccc3c12 299861261 IAOALHKOMLYVFO-INIZCTEOSA-N 300.314 2.933 0 1 DFAF C=C1NNC(=O)C(c2nc(-c3ccc(F)cc3)cs2)=C1C 587922912 JGYODDWKTVARCX-UHFFFAOYSA-N 301.346 2.871 0 1 DFAF Cc1nc2[nH]c(-c3c(N)cccc3O)nc2cc1Br 587250349 NDVZAAHNNAPDKU-UHFFFAOYSA-N 319.162 2.984 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(C(=O)O)cc2[nH]1 587240842 XVMGTCWAZIRXAA-UHFFFAOYSA-N 310.313 2.727 0 1 DFAF Nc1c(Cl)ncnc1-n1nc2cc1Oc1ccc(F)cc1-2 587873838 JZKDSANJWSGFRV-UHFFFAOYSA-N 303.684 2.810 0 1 DFAF O=C(O)c1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587969982 WKPRUSUFPRGLEA-GNBKPXKDSA-N 310.353 2.908 0 1 DFAF C[C@@H](O)c1ncc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)s1 587021611 JDKFVWCLSYBIBO-SCSAIBSYSA-N 315.280 2.500 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cccc(O)c2[nH]1 587052414 SGIOIRLANDPNDV-SNVBAGLBSA-N 303.749 2.870 0 1 DFAF CCOC(=O)[C@]1(CC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962620875 AKNCNPXXSBQOOQ-SGTLLEGYSA-N 321.417 2.749 0 1 DFAF NCCc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12 14975907 QJPZZNCRSUFRMX-UHFFFAOYSA-N 318.373 2.519 0 1 DFAF CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCCC1 15672073 HECMVWUSSDIWCV-UHFFFAOYSA-N 310.806 2.909 0 1 DFAF Cc1nc(N2CCCC[C@@H]2C)c2nnn(Cc3ccccc3)c2n1 201451637 PTIGYLWBGJDGRK-ZDUSSCGKSA-N 322.416 2.957 0 3 DFAF COC(=O)c1cc(-c2ccc(Cl)s2)c(=O)n2c1CCC2 203461268 LYFYBYATKJGDRF-UHFFFAOYSA-N 309.774 2.963 0 3 DFAF O=C1C[C@@](O)(c2ccccc2)[C@@H](O)c2oc3ccc(O)cc3c21 2356335087 SOFAUABQOBNYPM-ZWKOTPCHSA-N 310.305 2.646 0 1 DFAF CCN(C)c1nc([C@H](C)c2c(F)cccc2F)c(C)c(=O)[nH]1 28866711 HDOCGJCVEXCJAE-SECBINFHSA-N 307.344 2.964 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@H]1CCC2=O 28526094 RFMKWBMPDNCUNR-GDOWYXQVSA-N 306.446 2.930 0 3 DFAF CN1CCC(OC(=O)[C@@](C)(c2ccccc2)N2CCCC2)CC1 73157276 FWPJONCBQIJIRI-LJQANCHMSA-N 316.445 2.635 0 1 DFAF CC(C)Cc1nc2nc(N3C[C@@H](C)C[C@H](C)C3)ccc2[nH]c1=O 82231570 IYIXRGQFSKFQPT-STQMWFEESA-N 314.433 2.999 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 254046516 RFMKWBMPDNCUNR-UFOGPERNSA-N 306.446 2.930 0 3 DFAF CC(C)C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587556170 VIPISZBYYMLLQN-UHFFFAOYSA-N 324.340 2.698 0 1 DFAF COc1cncc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587055881 FJJSUFFHMVYNAX-LLVKDONJSA-N 302.765 2.862 0 1 DFAF CSCC(C)(C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586969348 QMWJANSWHNUNGE-UHFFFAOYSA-N 318.490 2.955 0 1 DFAF C[C@@H](Oc1ccc(F)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587168746 KXIWOMMXMPFDSV-ZCFIWIBFSA-N 307.716 2.650 0 1 DFAF Cc1ccc(CCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1N 587250215 JZZXHBFYSYPONA-UHFFFAOYSA-N 322.368 2.570 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2[nH]1 587232271 VMGLGEPLQGYUDI-QWHCGFSZSA-N 301.390 2.599 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncc([C@H](C)O)s1)[C@@H](C2)C3=O 587448763 CFMBIZMRLCEQTL-BMMGVPDUSA-N 317.366 2.694 0 1 DFAF Nc1nccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587135396 YZCHYKMBVNPTSS-UHFFFAOYSA-N 314.267 3.052 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1c(F)cc(F)cc1F 587368626 TWZDXELWPNHTSG-UHFFFAOYSA-N 307.231 2.829 0 1 DFAF Cc1ncsc1CCc1nc2cnc(C(F)(F)F)[nH]c-2n1 587026248 BMEMCPOFGOLXMR-UHFFFAOYSA-N 313.308 2.873 0 1 DFAF CCCCCC[S@@](=O)c1nsnc1C1=CCCN(C)C1 13456720 PMHYNEYTAFMLLW-FQEVSTJZSA-N 313.492 2.945 0 1 DFAF CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 15935015 ULSYYOMFNIYPKM-AWEZNQCLSA-N 315.410 2.547 0 3 DFAF O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1cccnc1 1857775269 MCEVWKLGFYQYRT-UHFFFAOYSA-N 318.380 2.821 0 1 DFAF O=C(O)c1cc(Cl)cc2c1N[C@@]1(N2)C(=O)Nc2ccccc21 1655189 VAOMJLCKEPRMGO-OAHLLOKOSA-N 315.716 2.681 0 1 DFAF CC(=O)Nc1cccc(-c2cncc(NCc3cc(C)[nH]n3)n2)c1 28567650 GIHLYUUIMBKART-UHFFFAOYSA-N 322.372 2.746 0 1 DFAF O=C(NC1C[C@H]2CC[C@H](C1)N2C[C@H]1CCCO1)c1ccccc1 101444604 MKDFWWSSCBFLQD-KZNAEPCWSA-N 314.429 2.591 0 1 DFAF CCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21 103224145 SEHZPOBOTHQMOI-FRFSOERESA-N 307.459 2.702 0 1 DFAF COc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356555398 UDSADANIWNCSQW-XJKSGUPXSA-N 319.380 2.663 0 1 DFAF Cc1cc(O)c2c(c1)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@@H](O)[C@H](O)C2=O 2356789105 CWPUHNJQKHPCQG-SMGZUVQUSA-N 318.413 2.775 0 1 DFAF Cc1cc(=O)oc2cc(OCc3nnc(S)s3)ccc12 34151343 ZPMXSQJCRILBCE-UHFFFAOYSA-N 306.368 2.821 0 1 DFAF Cc1ccc2c(O)c(C(=O)NCCc3ccc(O)cc3)ccc2n1 40878861 QAWRJIIWZFTKHR-UHFFFAOYSA-N 322.364 2.927 0 1 DFAF CC(=O)N(c1ccccc1)C1CCN(c2cc(N)ccn2)CC1 40953205 LUMFZRAFBFWZRW-UHFFFAOYSA-N 310.401 2.686 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 253640318 KWHGMPGPUYLMAE-FPCVCCKLSA-N 322.836 2.926 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H]4C[C@H]1CCC4=O)[C@@H](C2)C3=O 587447335 QHQYJKJVDVCULH-JCRPUTPHSA-N 312.365 2.961 0 1 DFAF CO[C@H](C)COC1CCC(c2nc3ccnc(O)c3[nH]2)CC1 587952260 NSUWBJBHBMONCB-VOMCLLRMSA-N 305.378 2.741 0 1 DFAF Cc1ccnc2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc12 587041781 GEMVHAJFTUKWCJ-JTQLQIEISA-N 304.419 2.886 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)NO 587862979 NVFMVNFOJLQELZ-UHFFFAOYSA-N 301.224 2.524 0 1 DFAF COc1ccc(-c2coc3cc4c(c(O)c3c2=O)OCO4)cc1 13334835 CJHORFGEYKXOTK-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF biogenic Cn1cc(-c2noc(C34CCN(CC3)CC4)n2)c2ccccc21 13860832 LZJZTWXZBSHJGM-UHFFFAOYSA-N 308.385 2.966 0 1 DFAF CCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)O)c2)cn1 169313073 OHZKXKVIHHZGBX-UHFFFAOYSA-N 320.736 2.637 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)OCO4)c12 206731794 MIVFGKXUCKNNID-UHFFFAOYSA-N 311.297 2.530 0 1 DFAF c1ccc(OCCNC[C@H]2OCCO[C@@H]2c2ccccc2)cc1 1857604851 ZVHRVSHMCKYIMH-RTBURBONSA-N 313.397 2.812 0 1 DFAF CC(C)Oc1ccc(C(=O)CCN[C@H](C(=O)O)C(C)C)cc1 2922119 XRDMCLDDPOQIDT-INIZCTEOSA-N 307.390 2.745 0 1 DFAF COc1cc2nc(O)n3nc(-c4ccccc4)nc3c2cc1OC 8762829 DOCBXBUYXFDSFQ-UHFFFAOYSA-N 322.324 2.667 0 1 DFAF C[C@H](Oc1ccc(F)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 102005168 SCYITFBRSZEGAK-UBHSHLNASA-N 307.365 2.761 0 1 DFAF C[C@@]12CCC(=O)N[C@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(N)=O 26383262 RNJIKXUNSNWFNJ-HPPMSIAFSA-N 318.461 2.609 0 1 DFAF OC[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(cc3c21)OCO4 13359464 DZUOHNCFUWDWBB-OAHLLOKOSA-N 312.277 2.960 0 1 DFAF biogenic NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(O)c3)ccc21 49110569 ZEYRKYDLUSGEGJ-ZDUSSCGKSA-N 317.410 2.604 0 1 DFAF COc1ccc(CCn2ccc3c(c2=O)C(=O)OC3(C)C)cc1 84711669 GHQSTDZOADKDRE-UHFFFAOYSA-N 313.353 2.505 0 1 DFAF Cc1ccccc1CN1CCN(c2ccccc2C)C(=O)C1=O 95565715 FIPDSABPJSYPBK-UHFFFAOYSA-N 308.381 2.679 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@H]5NC[C@H](O5)[C@@]43C)[C@@H]1CC[C@@H]2O 238738555 YSWTYFXVDJHSAA-XAHYWISFSA-N 305.462 2.924 0 1 DFAF Nc1cccc(C(=O)O)c1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587248166 GRNUEKIKURJLLN-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF CCn1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587430032 DBVDKKRLPPGJOX-ACJLOTCBSA-N 312.369 2.883 0 1 DFAF COCC(=O)Cc1nc2ccc(OCc3ccccc3)cc2[nH]1 587562672 CLYVHLHWEOZPEI-UHFFFAOYSA-N 310.353 2.900 0 1 DFAF COc1ccc(C=O)cc1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587787629 PHSZOXLMIKLOEY-UHFFFAOYSA-N 323.352 2.753 0 1 DFAF CCS(=O)(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587532928 RCEIQXGAMZLWLH-KRWDZBQOSA-N 322.426 2.724 0 1 DFAF Cc1nc(C)c(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)s1 587011765 NCLMWVHCPQRRPI-UHFFFAOYSA-N 321.427 2.631 0 1 DFAF COc1cc2c(cc1OC)[C@](C)(c1cncnc1)N(C)[C@@H](C)C2 962634819 LWYBLVVYRWCUJD-SGTLLEGYSA-N 313.401 2.634 0 1 DFAF Cc1n[nH]c2c1[C@@H](c1cccc(Br)c1)CC(=O)N2 205756 LXPSIJYNDXFGKA-SNVBAGLBSA-N 306.163 2.955 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13CC(=O)[C@@H](CC[C@H]12)C3 2356381097 AEWXPTPDMUDJQX-NOPAXMLDSA-N 306.446 2.932 0 1 DFAF O=c1cc(O)oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCC3 6557739 DBEFATOFCJQNHX-UHFFFAOYSA-N 323.348 2.918 0 1 DFAF CCN(CC)[C@@H](C)CN1CCc2c(c(=O)oc3ccccc23)C1 27744969 PSVWNTZGRKDRLC-AWEZNQCLSA-N 314.429 2.881 0 1 DFAF CCOc1ccccc1[C@@H]1N(c2ccccn2)C(=O)[C@H]2CCCN12 58046605 SPAHCAOHZNBQOI-QAPCUYQASA-N 323.396 2.990 0 1 DFAF CC(=O)C1=COC[C@H]2[C@@H]1C[C@H]1N[C@@H]2Cc2c1n(C)c1ccccc21 14417363 ZWMUESOHEAZCPY-BVPBIZIASA-N 322.408 2.873 0 1 DFAF biogenic COc1c(C)c2c(c3c1C=C[C@](C)(CCC(=O)O)O3)C(=O)OC2 14611606 NPHAJGGSBOVYMR-QGZVFWFLSA-N 318.325 2.703 0 1 DFAF biogenic Cc1ccccc1Cn1nc(-c2nc(CN)no2)c2ccccc21 40394905 VNRIKBRXURWTIN-UHFFFAOYSA-N 319.368 2.902 0 1 DFAF O=C(O)/C(=C\c1ccccc1)Oc1cccc(C(=O)O)c1O 89469899 GJZVTQNBNWGGSJ-UKTHLTGXSA-N 300.266 2.595 0 1 DFAF in-vitro CCC(=O)N(Cc1ccccc1)c1cccc(-c2nnn[nH]2)c1 84707825 AFEKWGFNMVZZCJ-UHFFFAOYSA-N 307.357 2.810 0 1 DFAF O=C(O)C[C@H](NC(=O)c1ncccc1F)c1ccccc1Cl 261149386 ONNZWYKVKHMITK-LBPRGKRZSA-N 322.723 2.820 0 1 DFAF COc1cc2ncn(Cc3ccc(F)cc3)c(=O)c2cc1OC 299840935 WYDAPGWFSRZEKI-UHFFFAOYSA-N 314.316 2.601 0 1 DFAF OC[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc32)c2ccccc21 653830220 OFGUEHMZAJSXIP-WDEREUQCSA-N 314.776 2.743 0 1 DFAF CS(=O)(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1 586885239 LGKBDSWZGTVRBQ-SNVBAGLBSA-N 306.387 2.583 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)N(C)c3ccccc31)O2 587398432 HBAIDDYTMTVAPN-IBGZPJMESA-N 322.364 2.804 0 1 DFAF CC[C@H]1OCCC[C@@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586914523 WFASQSBCMGQPND-IONNQARKSA-N 300.284 2.996 0 1 DFAF CSc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368226 KKYUIGWSWCAYET-UHFFFAOYSA-N 303.318 2.964 0 1 DFAF O=C1COc2cc3[nH]c(-c4cc(S)ccc4F)nc3cc2N1 587142593 HCOLRHSFIIQBSM-UHFFFAOYSA-N 315.329 2.989 0 1 DFAF CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3cc(F)ccc23)cn1 587635846 OILDNKUIVFJYEG-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1 13492028 JJWQVKYEWNXSIB-UHFFFAOYSA-N 312.348 2.619 0 1 DFAF COc1ccc(-c2nc3c(=O)[nH]c4ccc(C)cc4n3n2)cc1 13677404 NBEMRJHTWXYMPT-UHFFFAOYSA-N 306.325 2.555 0 1 DFAF CCC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)NC1CCCCC1 1379345 ZZCAKQHPKIVZIS-AWEZNQCLSA-N 309.454 2.798 0 3 DFAF CC1=C[C@H](CN(C)CCO)[C@@H](C(C)C)C[C@H]1Cc1nnc(C)o1 2356307088 XDYBSXHVWJXPHQ-GVDBMIGSSA-N 321.465 2.699 0 1 DFAF C[C@]1(c2ccccn2)N=c2ccccc2=C2Nc3ccccc3N21 104028888 HPEBQIMUCYNFAN-FQEVSTJZSA-N 312.376 2.586 0 3 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]3C[C@H]4OC(=O)C=C4C=C3CC[C@H]12 2356358911 ZRFNHBGRLCSQDP-KGDADVNPSA-N 316.397 2.561 0 1 DFAF CC(=CC(=O)O)C=C(C)C[C@H](C)C=CCC[C@H]1OC(=O)[C@H]1CO 2356852855 QUCDEPYCVWHNEJ-UHOFOFEASA-N 322.401 2.860 0 1 DFAF COc1ccnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 72119711 QFMUUVMGIISNKW-UHFFFAOYSA-N 314.374 2.564 0 1 DFAF CCCC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 40639294 YZCPKNRDEVZJQZ-PKOBYXMFSA-N 317.429 2.702 0 1 DFAF O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccs1 299852216 OXEGLSJFNFBSPI-UHFFFAOYSA-N 307.352 2.693 0 1 DFAF CC(C)[C@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21 587826702 LJLWEWXIGBTDJN-OTYXRUKQSA-N 316.214 2.966 0 1 DFAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2c1 586916803 DWFDXXBFBDJKCX-HZMBPMFUSA-N 308.403 2.844 0 1 DFAF Cc1cccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961594 KHIRXEZRXJJDMA-QMMMGPOBSA-N 301.375 2.802 0 1 DFAF OCc1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 586895309 WPQMJMBRJUKNKY-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF N=c1[nH]c(-c2cccc(-c3nc4cc[nH]c(=N)c4[nH]3)c2)cs1 587021542 NIRJWCPSGXKOGP-UHFFFAOYSA-N 308.370 2.574 0 1 DFAF COc1cc(-c2nc3cccc(C(=O)O)c3[nH]2)cc(OC)c1O 587784784 DJAVFVKYIUMSKU-UHFFFAOYSA-N 314.297 2.651 0 1 DFAF Cc1cc(Br)c2[nH]c(C[C@H]3COCCO3)nc2c1 586909571 GXVPBHPLGHBQFH-VIFPVBQESA-N 311.179 2.592 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccn(C)n2)N1 587764779 QWFGHRKZRNUAEA-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccccc1C(=O)O)[C@@H](C2)C3=O 587449943 KONCPIKEWDIULK-GUYCJALGSA-N 310.305 2.882 0 1 DFAF COc1ccc2c(c1O)OC[C@H]1c3ccc(O)c(OC)c3O[C@H]21 14763463 AHWUIMDBTDTTRI-IINYFYTJSA-N 316.309 2.725 0 1 DFAF endogenous,in-man COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 169368043 GOJWRHCDABBPFH-QGGOSDPESA-N 318.804 2.774 0 1 DFAF COc1cc(F)ccc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100807518 XRXLRNYUHCEXTM-STQMWFEESA-N 307.369 2.581 0 1 DFAF O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccccc1 28525585 AGUPFDFSGDERMK-RTBURBONSA-N 321.424 2.517 0 1 DFAF CC(=CCC[C@]1(CO)[C@@H]2CC[C@H](C)[C@@H]3CC=C(CO)[C@@H]1[C@H]32)CO 2356610317 XWUIGIQNNFPWFK-BWAKRKKZSA-N 320.473 2.915 0 1 DFAF CCc1ncc(-c2nccn2-c2cccc(CC(=O)O)c2)cn1 77287166 JIBRMSNZNUIHIO-UHFFFAOYSA-N 308.341 2.519 0 1 DFAF O=c1sn(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1 84713704 IFFKJGLKNINIKU-UHFFFAOYSA-N 318.785 2.762 0 1 DFAF Cc1cc(OCP(=O)(O)O)c2c(c1C)Cc1scnc1-2 45392813 JTFFQXHTTCRMPG-UHFFFAOYSA-N 311.299 2.845 0 1 DFAF CCOP(=O)(CC(=O)Nc1cccc(OC)c1)OCC 96907973 RUHCALISRLXHIW-UHFFFAOYSA-N 301.279 2.900 0 1 DFAF O=C1N[C@@H]2S[C@@H]3CCCC[C@H]3[C@H]2C(=O)N1Cc1ccco1 618016455 PMOBLZIXKBLPCR-FDYHWXHSSA-N 306.387 2.579 0 1 DFAF Nc1nc(O)c2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2n1 587152913 HJODECVEFIVTRW-UHFFFAOYSA-N 321.315 3.114 0 1 DFAF CC[C@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887693 HGGSIDLRSRLKSO-XHDPSFHLSA-N 307.419 2.717 0 1 DFAF N=C(N)c1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1 587058646 HWDIYMFCTVUNKD-LBPRGKRZSA-N 313.792 2.743 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]21 587398215 CRDSOFZIOURGSV-VCZPNBCRSA-N 315.369 2.500 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](O)C3 586990140 DEEMEIJCFIMLJP-VIFPVBQESA-N 303.317 2.611 0 1 DFAF Oc1nc2cc3nc([C@H]4Cc5cc(F)ccc5O4)[nH]c3cc2[nH]1 587173585 FOGXBWDUXUYCKK-CQSZACIVSA-N 310.288 2.960 0 1 DFAF COc1cc2c(cc1OC)[C@@](C)(c1cncnc1)N(C)[C@@H](C)C2 962634817 LWYBLVVYRWCUJD-KPZWWZAWSA-N 313.401 2.634 0 1 DFAF O[C@@H](Cn1ncc2c(N3CCCCC3)ncnc21)c1ccccc1 13682883 DVUQHEVEDSUZRQ-INIZCTEOSA-N 323.400 2.550 0 1 DFAF Clc1ccc(Cn2nc(-c3nnn[nH]3)c3ccccc32)cc1 167684822 SSIZOPDILFHZBM-UHFFFAOYSA-N 310.748 2.918 0 1 DFAF C[C@H]1CCCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2 1857560855 NQIHRGRHGKXFDW-HNNXBMFYSA-N 316.445 2.958 0 1 DFAF Nc1nc(SCc2cnc(-c3ccccc3)o2)nc2[nH]cnc12 6720144 JSYGHVKZYWRSEI-UHFFFAOYSA-N 324.369 2.882 0 1 DFAF CCN(CC(C)(C)O)C(=O)c1ccc(C(=O)C(F)(F)F)cc1 28880575 IGOKNJQCAROEMZ-UHFFFAOYSA-N 317.307 2.665 0 1 DFAF C[C@H](c1c(F)cccc1Cl)S(=O)(=O)c1cccc[n+]1[O-] 27527249 MJFXLVYMKMDKIX-SECBINFHSA-N 315.753 2.647 0 1 DFAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1CC[C@H]2O 2356506706 IXECWNGCZFMRBF-ZMFCCABISA-N 306.446 2.930 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)O 2356708745 BDUIIOHQSYPXRT-QLFBSQMISA-N 323.433 2.944 0 1 DFAF O=C(c1cccc(F)c1)N1C[C@H]2ON=C(c3ccccc3)[C@H]2C1 74379109 HLWJDTAPXBTFHZ-JKSUJKDBSA-N 310.328 2.701 0 3 DFAF Cc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1 40973851 RJGVKCJCLAXBPM-UHFFFAOYSA-N 323.381 2.853 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@H](CC(C)C)CN1CC2 90528848 HTTGVFNTQCNCHU-OIISXLGYSA-N 318.461 2.996 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nc(C)c(C)nc1C)[C@@H](C2)C3=O 587436421 QJVZVXRMIMKTTI-SCLBCKFNSA-N 310.353 2.899 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc12 587152425 MZZJSMALKQPONN-RNFRBKRXSA-N 320.324 2.897 0 1 DFAF NC(=O)c1cccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587056061 GXRILEMZOPITPR-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF O=C(CCc1nc2c(Cl)ncnc2[nH]1)Nc1cccc(F)c1 587163155 NPBYKEQWSKLOSZ-UHFFFAOYSA-N 319.727 2.717 0 1 DFAF COC(=O)c1cc2nc(-c3csc4c3CCOC4)[nH]c2cn1 587031328 DKWZMNGHXLBUBP-UHFFFAOYSA-N 315.354 2.546 0 1 DFAF Nc1ncc(-c2nc3cnncc3[nH]2)c(-c2ccccc2Cl)n1 587060633 KSDPCJZWQVFXCQ-UHFFFAOYSA-N 323.747 2.713 0 1 DFAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587583180 ULNSAYUPEFPRAI-CRAIPNDOSA-N 322.320 2.829 0 1 DFAF O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 1772580410 FTYFIFKVCSOYCK-HNNXBMFYSA-N 308.337 2.710 0 1 DFAF COc1ccc(C(=O)[C@@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589425 RMMPYBATSFIVOC-QGZVFWFLSA-N 309.321 2.922 0 1 DFAF biogenic,in-vitro COc1ccccc1-c1nc(-c2ccccc2)nc(N)c1CN 14948306 WATHNSGVYPMULE-UHFFFAOYSA-N 306.369 2.860 0 1 DFAF COC(=O)c1cc(=O)c2cc(C(=O)c3ccccc3)ccc2[nH]1 169314537 JJASWJQEISEKKK-UHFFFAOYSA-N 307.305 2.546 0 1 DFAF CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H]1CCN(C#N)C1 1857587299 KWNPSLOQFQUTQM-LBPRGKRZSA-N 312.295 2.724 0 1 DFAF COc1ccc(/C=C/C(=O)N[C@H](C)c2n[nH]c(=S)o2)cc1 103215688 VUFCAEJPCJZSSG-WHXYTISESA-N 305.359 2.631 0 1 DFAF O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 101160012 RPKQGAUIYCEYFA-FIQHERPVSA-N 312.152 2.660 0 1 DFAF COCCNC(=O)[C@@]1(C)CCCN(Cc2cc(C)ccc2C)C1 61897840 ORDZWPWAMFPTOA-IBGZPJMESA-N 318.461 2.668 0 3 DFAF Cc1ccc2c(c1)c1c(n2CCc2cnccn2)CCN(C)C1 71294761 DUUHEGAGOHEODE-UHFFFAOYSA-N 306.413 2.970 0 1 DFAF CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12 72177994 OTCHEEHVDZYGKM-UHFFFAOYSA-N 300.339 2.963 0 1 DFAF CCc1c(Oc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O 43059438 WXVUWJSLIKNMLC-UHFFFAOYSA-N 312.369 2.858 0 1 DFAF NC/C=C(/F)COc1ccc(C(=O)NCc2ccccc2)cc1 84757393 ZHEASPQKHRFKHU-MHWRWJLKSA-N 314.360 2.808 0 1 DFAF CC(=O)Oc1ccc2c3c([nH]c2c1)C(C)(C)N(C(C)=O)CC3 238769563 UHIWNNKBKPZAMM-UHFFFAOYSA-N 300.358 2.733 0 1 DFAF COc1ccc([C@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1 96248442 IMSIRAFLQWGKLO-NVXWUHKLSA-N 302.418 2.701 0 1 DFAF COC[C@@H]1CCN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1 143953107 ZBKCKCQRZKJQCV-KRWDZBQOSA-N 322.364 2.843 0 1 DFAF Oc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)no2)cc1 473152619 UPNOGSPTLVBMAK-UHFFFAOYSA-N 322.368 2.769 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cnncc2[nH]1 587235067 FJNSGKISIOUFIG-GHMZBOCLSA-N 317.393 2.904 0 1 DFAF Cn1nnc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1C(F)F 587128255 ICZBJBINBQFWTB-UHFFFAOYSA-N 321.184 2.852 0 1 DFAF Nc1ccc2oc(-c3nc4c(S)nc(S)nc4[nH]3)cc2c1 587253000 XFSARCDCVNHUKJ-UHFFFAOYSA-N 315.383 2.926 0 1 DFAF CN(C)C(=O)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586896760 XIIPIUBRWNPWBK-UHFFFAOYSA-N 309.369 2.756 0 1 DFAF C[C@H](Oc1ccc(F)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587168745 KXIWOMMXMPFDSV-LURJTMIESA-N 307.716 2.650 0 1 DFAF CCn1cc(-c2[nH]c3cccc(F)c3c2C(=O)C(=O)OC)cn1 587634894 BMTAWIGQEGQWRB-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF O=C1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990571 LTHKVESJHRUNIP-UHFFFAOYSA-N 301.301 2.820 0 1 DFAF CN(C)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1 146456965 FRSFPMMQGXIOOY-UHFFFAOYSA-N 308.341 2.699 0 1 DFAF CN(C)C(=O)[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3N2O1 13436989 CIIWLVZNBDXUIV-ROUUACIJSA-N 308.381 2.931 0 1 DFAF C[C@H](C(=O)NS(C)(=O)=O)c1ccc(-c2ccccc2)c(F)c1 13646050 OGVRRESTIPQZPD-NSHDSACASA-N 321.373 2.672 0 1 DFAF CN1CCN(c2nc(-c3ccoc3)cc(-c3ccoc3)n2)CC1 13808403 CUMRTMUEBSGUNS-UHFFFAOYSA-N 310.357 2.748 0 1 DFAF CC(=O)N1N=C(c2cnccn2)OC12CCC(C(C)(C)C)CC2 204703 FAOKRFKZLYMVQA-UHFFFAOYSA-N 316.405 2.950 0 1 DFAF c1cncc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1 4258452 ZAQFEYZBEQAOHQ-UHFFFAOYSA-N 305.385 2.856 0 1 DFAF Cc1ccc([C@H]2OC[C@@H](NC(=O)Cc3ccccc3)CO2)cc1 101101360 HNRSFBQFDNQHAF-UAPYVXQJSA-N 311.381 2.768 0 1 DFAF COCc1nc(CNc2cc(C)nc(-c3ccccc3)n2)no1 65453135 DWJRHULFOVKMMP-UHFFFAOYSA-N 311.345 2.594 0 1 DFAF CCc1cc(O)n2nc(NCc3c(F)cccc3Cl)nc2n1 21178439 ANTIDOXEKHATSS-UHFFFAOYSA-N 321.743 2.797 0 1 DFAF O=S(=O)(Nc1ccccc1F)c1ccc(O)c2ncccc12 64728466 ZGCDGLHPUDNSIN-UHFFFAOYSA-N 318.329 2.880 0 1 DFAF CC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 28524909 CCNLTWYOJRYHNZ-UHFFFAOYSA-N 319.324 2.836 0 1 DFAF CCCC[C@H](C)[C@@H]1[C@H]2C=C[C@@H]3[C@H](C)[C@H](O)[C@H](O)[C@H]3[C@@]1(C)OC2=O 2356787944 BTXBETBEKXAOJM-XNVVFDCGSA-N 322.445 2.534 0 1 DFAF CCOC(=O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1 34109885 WSXJMYMROKBIMX-UHFFFAOYSA-N 304.367 2.690 0 1 DFAF CCOc1ccccc1-c1nc(CN2CCN(CC)CC2)co1 72142764 IUDZKMTYPZNZTE-UHFFFAOYSA-N 315.417 2.878 0 1 DFAF CCC(CC)C(=O)Nc1cc(C(=O)O)c(F)cc1NC(C)=O 43079001 UFQYBVSZPRKHEB-UHFFFAOYSA-N 310.325 2.857 0 1 DFAF CC(C)C[C@@H](N)C(=O)NCCCNc1nsc2ccccc12 45369303 QXASPZCJGDLZDK-CYBMUJFWSA-N 320.462 2.588 0 1 DFAF CC1(C)OC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1O 144734538 DCYFLSDRPJLIEY-INIZCTEOSA-N 322.364 2.578 0 1 DFAF N[C@]1(c2nc3ccc(C(=O)O)cc3[nH]2)C[C@H]1c1ccccc1F 587156057 LJEILNWQQYEULB-APPDUMDISA-N 311.316 2.742 0 1 DFAF O=C(CCN1CCCCC1)n1ncc2ccc(Cl)cc2c1=O 587653562 BPFYXIVZEQVILF-UHFFFAOYSA-N 319.792 2.566 0 1 DFAF Cc1ccc(CCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1N 587249595 CNXIOTDLMJQHKC-UHFFFAOYSA-N 322.412 2.941 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(C)c1C(F)F)O2 587381672 HQONXPVFTNDRFY-LBPRGKRZSA-N 307.300 2.955 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(C(=O)O)s1)[C@@H](C2)C3=O 587449723 GRTZTIDVAJUOTD-VFZGTOFNSA-N 316.334 2.944 0 1 DFAF NC(=O)c1cccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587017592 YHRSGMGFHPHDMK-LLVKDONJSA-N 314.370 2.637 0 1 DFAF CSc1ccc2c(c1)CCc1cc3c(O)nc(O)nc3nc1-2 587562702 JBYDAJHZDPWKOV-UHFFFAOYSA-N 311.366 2.924 0 1 DFAF Cn1ncc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587516911 GFRQZWIRGJZFCR-SFHVURJKSA-N 311.385 2.762 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(-c3cncc(N)c3)nc2c1 587253989 JILHJQLKQQVCHV-UHFFFAOYSA-N 302.721 2.647 0 1 DFAF COc1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cc1F 587250687 WPDKPJCNUWMURP-UHFFFAOYSA-N 315.304 2.587 0 1 DFAF O=C1[C@@H]2C[C@@]34CCCN5C[C@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@@H]54 1578717 RFDVSXYPLPEIGZ-ZLARMEDBSA-N 306.409 2.566 0 1 DFAF biogenic,in-vitro O=C1C[C@H](c2ccccc2)/C(=C\I)O1 100696474 BTNAULOGRAPUBV-YIXGCBLDSA-N 300.095 2.994 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 118917903 RFMKWBMPDNCUNR-CWBKUMBBSA-N 306.446 2.930 0 1 DFAF O=C1OCC(N2CCCC2)=C1c1ccc(Br)cc1 66156760 QFIVVEZGWOUQRX-UHFFFAOYSA-N 308.175 2.813 0 1 DFAF CC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 29342744 NMPPOXQBIFUGRB-SJORKVTESA-N 303.402 2.948 0 1 DFAF O=C(Nc1cnc(-c2ccncn2)c(-c2ccco2)n1)C1CC1 34997650 OLQHRWUOMJTQKH-UHFFFAOYSA-N 307.313 2.542 0 1 DFAF Cn1cc(-c2ccc(-c3cn[nH]n3)cc2)c(-c2ccncc2)n1 71341383 FMVRIEFJBLSHBW-UHFFFAOYSA-N 302.341 2.934 0 1 DFAF COc1ccc(-c2cc(-c3cccc(C(N)=O)c3)cnc2N)cn1 95576522 HLTIWYKJJFPFQY-UHFFFAOYSA-N 320.352 2.500 0 1 DFAF CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)/C=C\c1ccccc1 90413168 KZAOEMMZRGEBST-CXGKVVKOSA-N 300.402 2.811 0 1 DFAF biogenic,in-vitro CCCNC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1 261084859 CIBROVJSVYHTBT-UHFFFAOYSA-N 310.361 2.860 0 1 DFAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C)(C(=O)O)C1 587479934 DDIUQZABLGJYJO-UHFFFAOYSA-N 304.342 2.933 0 1 DFAF N=c1[nH]c2nc(/C=C/c3ccc(F)cc3F)nc-2c(Cl)[nH]1 587149558 NIAQKUSMBCQDNL-DUXPYHPUSA-N 307.691 2.819 0 1 DFAF COc1cc2c3c(c1)O[C@H](C1CCN(C(C)C)CC1)[C@@H](C2)C3=O 587438188 NKHGGTBUISYEJV-HNAYVOBHSA-N 315.413 2.932 0 1 DFAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)[C@H]1[C@H]3C[C@@H]2[C@H](C(=O)O)[C@H]31 587529513 OOQQHJDLFCCOKN-FYKOYXPFSA-N 324.376 2.866 0 1 DFAF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]2CCO[C@@H]2C1(C)C 587451386 HLLWHUIWEPRQRZ-CWRJPMGBSA-N 300.354 2.626 0 1 DFAF Fc1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587127838 BUMBUGUJAWYPEO-UHFFFAOYSA-N 304.235 2.744 0 1 DFAF COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5[C@@H]6C[C@H]7[C@H]5C[C@H]4[C@@H]7[C@H]61)[C@@H](C2)C3=O 587448055 YFDPHGGICPVYRJ-YEYLACAGSA-N 320.388 2.959 0 1 DFAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(CCO)cc2[nH]1 587164338 SPMYKIDHSZICAS-KRWDZBQOSA-N 313.376 2.888 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1ccnn1C)N(C)[C@H](C)C2 962625028 LKXLDTCBWRITCV-XIKOKIGWSA-N 315.417 2.577 0 1 DFAF Cn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21 13447716 AXRADSPPGKCCQJ-UHFFFAOYSA-N 302.333 2.746 0 1 DFAF CC(=O)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc21 13735016 PFSCOMOMUBXDBR-UHFFFAOYSA-N 321.340 2.666 0 1 DFAF COc1ccc(C2=Nc3nnnn3[C@H](c3ccc(F)cc3)C2)cc1 169693091 JAGVMVQNTKMYTG-INIZCTEOSA-N 323.331 2.935 0 1 DFAF c1ccc(OCCNC[C@H]2OCCO[C@H]2c2ccccc2)cc1 1857615280 ZVHRVSHMCKYIMH-MOPGFXCFSA-N 313.397 2.812 0 1 DFAF O=c1cc(CCc2ccc(C(F)(F)F)cc2Cl)[nH][nH]c1=O 205734421 NCQHKFSSNRZHOE-UHFFFAOYSA-N 318.682 2.521 0 1 DFAF O=C1NC(=O)N(Cc2ccccc2)CCN1Cc1ccccc1 13652000 COZOBWSJKVWTNP-UHFFFAOYSA-N 309.369 2.834 0 1 DFAF CCOc1ccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)cc1 2461892 ZCVOQPCUQZWDQV-UHFFFAOYSA-N 324.336 2.960 0 1 DFAF CC=C1CO[C@H](O)[C@@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C 2356496188 FEDYHEMKHJSLQB-XGWLOPGHSA-N 324.424 2.997 0 1 DFAF Cc1cc(C)cc(-n2ccn(Cc3ccccc3C)c(=O)c2=O)c1 8588292 JKCWQWNZARAADW-UHFFFAOYSA-N 320.392 2.973 0 1 DFAF COc1ccc(-[n+]2noc(O)c2CNc2ccc(C)cc2)cc1 103172883 MJFDAMLXMYIZCA-UHFFFAOYSA-O 312.349 2.586 0 1 DFAF O=C(NCC1CC1)[C@@H]1Cc2c(-c3cccc(F)c3)ccnc2O1 61904815 KQLSMFJFDVZXIE-INIZCTEOSA-N 312.344 2.717 0 3 DFAF Nc1[nH]nc(NCc2ncc[nH]2)c1-c1nc2ccccc2s1 114399847 ARAKKJMWIDLLLO-UHFFFAOYSA-N 311.374 2.604 0 1 DFAF CCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1 64559419 SXQICJLLTTTZCA-UJHHCITNSA-N 321.534 2.651 0 1 DFAF Cc1c(N2CC(O)=NS2(=O)=O)csc1-c1ccccc1 28886833 WUMJUGAVGMXMSS-UHFFFAOYSA-N 308.384 2.745 0 1 DFAF CC(=O)N[C@](C)(c1ccccc1)c1nc(-c2cncnc2)cs1 61897109 MXYAGNYZDPFBLG-QGZVFWFLSA-N 324.409 3.000 0 3 DFAF CCCN1CCCC[C@@H](NC(=O)c2ccc(C)cc2C)C1=O 199262228 CFCAWASVMSUJRK-MRXNPFEDSA-N 302.418 2.824 0 3 DFAF Cn1c(=O)oc2cc(-c3cncc([C@H](O)C(F)(F)F)c3)ccc21 299824220 GQVSMEMOQJCMIH-ZDUSSCGKSA-N 324.258 2.789 0 1 DFAF NS(=O)(=O)c1cccc2nc(CC3CCCCCC3)[nH]c12 587961788 XJHWATLXROKCMH-UHFFFAOYSA-N 307.419 2.723 0 1 DFAF C[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350663 HYQWEDVDCNMWEJ-YOEHRIQHSA-N 316.284 2.734 0 1 DFAF CC(=O)NC1(c2nc3ccc(CO)cc3[nH]2)CCC(C)CC1 587234730 UMBCHYMSGXLMTF-UHFFFAOYSA-N 301.390 2.597 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CC1COC1 587617817 QZUCBIPKPZMWJI-HOTGVXAUSA-N 312.321 2.759 0 1 DFAF CC[C@H](C)c1nc(OC)c(C(=O)c2ccc(O)cc2)nc1O 5115077 RNMOAWSVAHZYEV-VIFPVBQESA-N 302.330 2.641 0 1 DFAF biogenic CCn1c(NC(=O)c2ccc(F)cc2)c2ccccc2nc1=O 13143964 GNDAIDWQWRJDQB-UHFFFAOYSA-N 311.316 2.808 0 3 DFAF Fc1ccccc1CNC(=S)N1CCC(c2cnc[nH]2)CC1 13808019 UMBUDSJDACRXSI-UHFFFAOYSA-N 318.421 2.803 0 1 DFAF CCc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@H]2C[C@H]23)cc1 169302612 CBDMMLUXXBUSJP-WBAHDQRJSA-N 311.381 2.956 0 1 DFAF CC(=O)/N=c1\sccn1C[C@@H](O)c1ccc2ccccc2c1 169314201 IXZXHPLNUATHNI-OTZFSBHDSA-N 312.394 2.884 0 1 DFAF Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2cnnc2)cc1 1857654455 MSSAEMSWMVPRAQ-UHFFFAOYSA-N 323.747 2.768 0 1 DFAF Cc1sc(-c2ccccc2)nc1OC(=O)N1CCN(C)CC1 1857767309 ASAKVUGDOMPOGH-UHFFFAOYSA-N 317.414 2.865 0 1 DFAF O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCCCCC1 201512 COQCNXPOALWWLM-UHFFFAOYSA-N 300.358 2.811 0 1 DFAF C[C@@H]1CCCCN1C(=O)Cn1ncc2c3ccccc3nc-2c1O 103535948 GYSOURXGALOUQJ-GFCCVEGCSA-N 324.384 2.643 0 1 DFAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cccc(C(F)(F)F)c1 61906493 QRZCFEKLTNMCKH-CQSZACIVSA-N 315.291 2.873 0 3 DFAF COc1cc(OC)c2c(=O)n(CCN3CCCCC3)sc2c1 29393628 QEKDKAMVIGAJRU-UHFFFAOYSA-N 322.430 2.566 0 1 DFAF c1ccc2c(c1)CC[C@@H](CNCCCNc1nccs1)O2 26579186 MJWMXSYGNBDXJZ-AWEZNQCLSA-N 303.431 2.929 0 1 DFAF CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)cc(C)n1 45260349 VZUJLUOMSWRIQJ-UHFFFAOYSA-N 305.422 2.597 0 1 DFAF CN1C(=O)[C@@](O)(c2cn(C)c3ccccc23)c2cc(F)ccc21 95567185 SJSADAAYMJCHOQ-SFHVURJKSA-N 310.328 2.530 0 3 DFAF Oc1nnc(SCc2ccc(Cl)c(Cl)c2)nc1O 653729214 FTHVOQLASVBHOL-UHFFFAOYSA-N 304.158 2.882 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(CO)cc2[nH]1 587069998 ODOWVXDETYFXHN-ZDUSSCGKSA-N 315.804 2.994 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCO)N1 587829440 WRDRZFSHEFOMCY-SDBXPKJASA-N 302.187 2.720 0 1 DFAF COc1nccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587017470 WZYCRPAXVNXWQR-SNVBAGLBSA-N 302.359 2.942 0 1 DFAF COC(=O)c1cc2nc(COC/C=C\c3ccccc3)[nH]c2cn1 587780559 CNENTWRXNWBZQF-YVMONPNESA-N 323.352 2.975 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4nc(O)[nH]c4c1)[C@@H](C2)C3=O 587438310 NGIFMYKXKFPUEK-GTNSWQLSSA-N 322.320 2.766 0 1 DFAF CCN1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587400085 PDGYOIPEGCLFOM-IBGZPJMESA-N 322.364 2.804 0 1 DFAF COc1cc(C)nc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435760 JOXBZKJETLNIAE-FZKQIMNGSA-N 311.337 2.896 0 1 DFAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1N(C)CCO 587622514 CEXZJGLDVSXANF-UHFFFAOYSA-N 323.194 2.544 0 1 DFAF CCCCCCOc1cccc(C[C@H]2CNC(=N)NC2=N)c1 13757824 JGWRJHQXTPUDRT-AWEZNQCLSA-N 302.422 2.909 0 1 DFAF CSc1cccc(N2CCN([C@H]3CN4CCC3CC4)C2=O)c1 13765748 SHZHPNYJAOSQKN-INIZCTEOSA-N 317.458 2.745 0 1 DFAF CN(C)c1ccc(-n2c(=O)n(C)c3cnc4ccccc4c32)cc1 169354050 ZIJRGZKHZFABCG-UHFFFAOYSA-N 318.380 2.943 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3ncc(Cl)cn3)cc2)CO1 169701161 HMJNXZBUZOHZSM-ZDUSSCGKSA-N 317.780 2.520 0 1 DFAF COc1ccc(N2N[C@H]3C(=CNC4=C3CCCCC4)C2=O)cc1 100100801 LMXQPYLBRMRVKW-QGZVFWFLSA-N 311.385 2.620 0 1 DFAF C[C@@H](CN1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1 59185560 AVBOCDVCEVHKFZ-NSHDSACASA-N 301.308 2.856 0 1 DFAF Nc1n[nH]c(N[C@H]2CCC[C@H]2O)c1-c1nc2ccccc2s1 114400499 DJDXSJPMGTWXON-WCBMZHEXSA-N 315.402 2.594 0 1 DFAF COc1ccc(F)cc1-c1cc(C(=O)Nc2cccnc2)[nH]n1 61926536 OGHGSLUCRICALJ-UHFFFAOYSA-N 312.304 2.872 0 3 DFAF Cc1cccc2c1ccn2S(=O)(=O)c1ccsc1C(=O)O 28377606 OWCXOICWFZXTET-UHFFFAOYSA-N 321.379 2.946 0 1 DFAF O=C(Nc1c(F)cc(-c2ccccc2)cc1F)c1nonc1O 73199182 MDNBGOKZECKOET-UHFFFAOYSA-N 317.251 2.973 0 1 DFAF CCO[C@H]1c2c(cc(OC)c(C(C)=O)c2OC)OC(C)(C)[C@H]1O 13305682 HIJWQLHNJLPEFB-HOTGVXAUSA-N 324.373 2.516 0 1 DFAF biogenic COc1ccccc1-c1oc2cc(O)cc(O)c2c(=O)c1O 14756802 KESASZWFAYMSJZ-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cccc(CO)c1 45301157 AWAOISBBRGLUED-UHFFFAOYSA-N 308.337 2.790 0 1 DFAF COCCNc1nc(-c2sc(NC(C)=O)nc2C)cs1 141953940 CDYCOAHHQMQHEN-UHFFFAOYSA-N 312.420 2.592 0 1 DFAF O=C(Cc1ccc2c(c1)CCO2)n1sc2ccccc2c1=O 299820534 GDXMRGIYSQTDEQ-UHFFFAOYSA-N 311.362 2.881 0 1 DFAF O=C(CC1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1 299843797 YIPXDIUOSYRSAU-IRXDYDNUSA-N 302.393 2.516 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@H]3CC(C(=O)O)C[C@@H]3C1)O2 587403735 LHKMHCKNQDUTQN-CQHYGJOFSA-N 315.369 2.802 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(CO)c1)[C@@H](C2)C3=O 587449427 JPEZZRAFLIPSRV-KXBFYZLASA-N 310.349 2.850 0 1 DFAF CN(C)c1ncccc1-c1nc2nc(Br)ccc2[nH]1 587195404 GQJUKOOOPKUAKI-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1CC(=O)N(C)C)O2 587388205 XXFWIHRFNWKNAJ-KZULUSFZSA-N 316.401 2.560 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CNC(=O)OC(C)(C)C)O2 587388213 XYTFHYSBZKGRLA-QGZVFWFLSA-N 320.389 2.826 0 1 DFAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(N)ncc3[nH]2)s1 587014918 UHACGCCUPKRJHF-QMMMGPOBSA-N 303.391 3.070 0 1 DFAF Fc1ccc2c(c1)-c1cc(n(C(=S)NC[C@H]3CCCO3)n1)O2 587875765 ILLKHBUNILWTBY-SNVBAGLBSA-N 319.361 2.697 0 1 DFAF C[C@]1(C[C@@H]2CCC(=O)N2)c2c(F)cccc2C[C@H]2CCCN21 963113650 ZAQONKBTEHAGMK-IYOUNJFTSA-N 302.393 2.730 0 1 DFAF COc1c(O)c2c3c([n+](C)ccc3c1OC)C(=O)c1ccccc1-2 14610309 KNSXQRFOQQXLSE-UHFFFAOYSA-O 322.340 2.599 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1cc(OC)ccc1O)CC2=O 14728087 XMFCMXPYIULHFX-HNNXBMFYSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro O=C1NC(=O)/C(=C/c2ccc(OC[C@H]3CCCCO3)cc2)S1 26573390 VLTFPYDQPSVRKH-CKXDQPNJSA-N 319.382 2.958 0 1 DFAF CC(C)CN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28134201 ODMSWIXILNJNNA-UHFFFAOYSA-N 321.808 2.666 0 1 DFAF CCOC(=O)c1c(C)nc2c(cnn2CCC(C)(C)C)c1N 26575585 MZSXUYJJOWQAHI-UHFFFAOYSA-N 304.394 2.935 0 1 DFAF COc1cc2ncnc(-n3cc4ccccc4n3)c2cc1OC 26659902 BZRQZNAMRACMOO-UHFFFAOYSA-N 306.325 2.986 0 1 DFAF C[C@H]([C@H](O)c1cccc(O)c1)N(C)CCc1cccc(O)c1 2356535965 MIYFZRQLMPFNSJ-ACJLOTCBSA-N 301.386 2.694 0 1 DFAF C[C@]12CC(=O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356630477 SLYNNPHWBZUMBB-CHDJAYLVSA-N 306.446 2.930 0 1 DFAF CC[C@H]1[C@H]2CCN3CC[C@]4(C(=C2C(=O)O)Nc2ccccc24)[C@@H]13 2356765175 XKJUCFICKFIVIV-QKSUWVKNSA-N 310.397 2.823 0 1 DFAF COc1ccc(OC)c(NC(=O)CC23CCCN2CCC3)c1 27764907 CPNIDZAJADNNBE-UHFFFAOYSA-N 304.390 2.661 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CCC2=O 61946641 BPQAKCJOAQKQNS-DQPZPLTKSA-N 304.430 2.850 0 3 DFAF CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1cncs1 49552070 NCNQLCATACLVBU-CQSZACIVSA-N 323.381 2.973 0 1 DFAF CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1 84742630 YROWLKPEUPIUAV-NSHDSACASA-N 322.386 2.980 0 1 DFAF CCC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 95665422 IHZGGEGKMADQNX-UHFFFAOYSA-N 317.345 2.883 0 1 DFAF COc1ccc(C2=NN3C(=O)COc4ccccc4[C@H]3C2)cc1 653716381 ZYCDAJZPSZABTL-MRXNPFEDSA-N 308.337 2.765 0 1 DFAF Cn1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578440 ADFUZCWMOAAKJJ-QAPCUYQASA-N 322.320 2.829 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 587235313 NHKJWXDTFBUFFS-RKDXNWHRSA-N 322.206 2.792 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587222487 LFRAJRPCPITGDW-JTQLQIEISA-N 308.172 2.969 0 1 DFAF Oc1ncnc2[nH]c(-c3cccnc3NCc3ccccc3)nc12 587229377 FYYXVMXTTOEOFB-UHFFFAOYSA-N 318.340 2.733 0 1 DFAF CCS(=O)(=O)NCCCc1nc2cc3ccccc3cc2[nH]1 586943503 BVQIBYGKOKWXTH-UHFFFAOYSA-N 317.414 2.588 0 1 DFAF N=c1[nH]c(CNc2cc(Br)cc3[nH]ncc23)cs1 1857608078 NCWUHICELLEVFO-UHFFFAOYSA-N 324.207 2.807 0 1 DFAF COc1ccc(CNc2nc(O)nc3ccccc23)cc1OC 1772651123 UALZJJMFEZWFKN-UHFFFAOYSA-N 311.341 2.965 0 1 DFAF COc1cc(OC)c2c(c1C)O[C@@H](c1ccc(O)cc1)[C@@H](O)C2 14761047 ZCERTFNXYPDOND-KSSFIOAISA-N 316.353 2.755 0 1 DFAF biogenic COC(=O)CNc1c(-c2cccc(F)c2)nc2ccc(F)cn12 207083141 XNHDIEBXXZHYPG-UHFFFAOYSA-N 317.295 2.864 0 1 DFAF CCCCN=c1[nH]c(=N)[nH]c2ccc(CCc3ccccn3)cc12 1857639855 LXEUCOWGYLHUAX-UHFFFAOYSA-N 321.428 2.856 0 1 DFAF CC(=O)n1cc(/C=C/C(=O)N2CCC=CC2=O)c2ccccc21 1857767985 AVTGTGBFZGYZKW-MDZDMXLPSA-N 308.337 2.630 0 1 DFAF C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1 426998 YGZQDTWFNSJTJW-GOSISDBHSA-N 300.402 2.627 0 3 DFAF COc1cc2c(cc1OC)[C@@]13CC[C@H](OC)C[C@@H]1N(CC3)C2 2356452927 IFGLXSNEVZPIMD-KKXDTOCCSA-N 303.402 2.728 0 1 DFAF CC(C)OCCCNC(=O)Cn1ncc2c(Cl)cccc21 6768296 LSMSFSIVKRYQPR-UHFFFAOYSA-N 309.797 2.621 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@@H]1CC(=O)[C@@]13C[C@@H]4[C@@H](C[C@@H]21)[C@]4(C)[C@H]3O 100782862 SSTASBUCOHAYRJ-LTWKVHNSSA-N 318.457 2.787 0 1 DFAF endogenous,in-man CCOC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 101157768 JCPHCALXKBRVGV-IRWQIABSSA-N 317.429 2.870 0 1 DFAF Cc1cccc(NC(=O)Nn2c(C)nc3ccccc3c2=O)c1 103286317 HKKWRPRZBXWWRS-UHFFFAOYSA-N 308.341 2.789 0 1 DFAF COc1cc(N2CCC[C@@H](NC(=O)C3CC3)C2)ccc1Cl 66080106 TUUGPJBZPMPVKP-GFCCVEGCSA-N 308.809 2.844 0 1 DFAF CCCN1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26730771 UKIIKDPHNFRXQC-LJQANCHMSA-N 320.396 2.752 0 1 DFAF Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(N)=O)cc12 34041212 LYJCGPQKZIIQRO-UHFFFAOYSA-N 309.373 2.509 0 1 DFAF CCOC(=O)C[C@@]1(C)C(=O)Nc2ccc(Br)cc21 34817243 GDYKXEYJRQCRRI-CYBMUJFWSA-N 312.163 2.612 0 1 DFAF C[C@@H]1C[C@@H](O)CC[C@H]1NC(=O)NCCCCc1ccccc1 1911574373 RNXIGHSJBVOLTC-HYVNUMGLSA-N 304.434 2.858 0 1 DFAF Cc1cc2c(-c3ccc(N(C)S(C)(=O)=O)cc3)ccnc2[nH]1 40938138 JSPASWQZTMOPJA-UHFFFAOYSA-N 315.398 2.934 0 1 DFAF O[C@H](CCc1ccccc1)C[C@@H](O)C[C@@H](O)c1ccccc1 15121949 SHAZKLZWCSSUKD-GUDVDZBRSA-N 300.398 2.855 0 1 DFAF biogenic CNc1noc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc12 142426522 TWWYHXMMESUYNP-UHFFFAOYSA-N 323.360 2.839 0 1 DFAF N=C(N)c1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1 587176931 WFYPHFYPMIERTC-UHFFFAOYSA-N 320.331 2.783 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(O)ccc31)O2 587394228 FATLDOBDEVYMGI-GOSISDBHSA-N 310.353 2.875 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc[nH]2)N1 587792042 OAPDGSMEORFILR-MADCSZMMSA-N 310.170 2.935 0 1 DFAF COC(=O)Cc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586991994 LUBJFNJFFKHKQP-UHFFFAOYSA-N 319.316 2.867 0 1 DFAF CC1=C([C@]2(C)NCCc3c2sc(C)c3C)CN2NN=NC2=N1 963014103 SWWJRLXIUMGXII-HNNXBMFYSA-N 316.434 2.557 0 1 DFAF COc1cccc(CN2Cc3cc(OC)c(O)cc3NC2=O)c1 1772622772 WIHJGUWBUYRQCI-UHFFFAOYSA-N 314.341 2.957 0 1 DFAF COC(=O)Nc1noc2cc(-c3c([C@@H](C)O)n[nH]c3C)ccc12 1772584624 XTEJQSLZRRHZOO-MRVPVSSYSA-N 316.317 2.758 0 1 DFAF C[C@@H]1C[C@H]1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772646625 VFBZJGNTYBYHBO-RGCMKSIDSA-N 324.432 2.877 0 1 DFAF CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1CCO 5954458 BQKULDKJGYXIKE-XEZPLFJOSA-N 305.418 2.729 0 1 DFAF Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1Cl 14974601 OXNSUSAAFJARBW-UHFFFAOYSA-N 323.187 2.775 0 1 DFAF CN(C)CCn1c2c3c(n[nH]c(=O)c4cccc1c34)CC(C)(C)C2 150196780 XPCCVBMKWOBTFC-UHFFFAOYSA-N 324.428 2.564 0 1 DFAF CNC(=O)[C@@H](CCCCCCC(=O)Nc1ccccc1)N=O 169724761 LEVQYUXQSVPMMA-CQSZACIVSA-N 305.378 2.847 0 1 DFAF O=C(NCCCCC1CCNCC1)N1Cc2ccccc2C1 167359926 WLMHCQZDDCABRD-UHFFFAOYSA-N 301.434 2.882 0 1 DFAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2nc(C)ccc2c1 61903346 WLQMDGFRDDPLTP-SFHVURJKSA-N 311.385 2.883 0 3 DFAF Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3F)c2n1 29048000 IYPMOYPLNFSVQJ-UHFFFAOYSA-N 309.304 2.856 0 1 DFAF CCC(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 28396444 XPNRCUTUVXRSRV-QEHWCHDUSA-N 323.345 2.692 0 1 DFAF O=C1CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 70462972 OBZHDCCROYHQDZ-OWOJBTEDSA-N 310.733 2.760 0 1 DFAF COc1ccc(-c2nc(CNCCCN(C)C)c(C)o2)cc1 72183427 KSVMBFXLGABJEY-UHFFFAOYSA-N 303.406 2.700 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 255217796 HLQYTKUIIJTNHH-JPHAZNJZSA-N 306.446 2.930 0 1 DFAF COCCO[C@H](C)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874128 VBJNXEAVTYHYHW-SECBINFHSA-N 306.293 2.487 0 1 DFAF COc1ccc(F)c(-c2nc(CN3CCC[C@H]3CO)c(C)o2)c1 11947893 YZYPNZIFNYSFOP-LBPRGKRZSA-N 320.364 2.754 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2O 169621798 MFLXKQKZFDLMMZ-XEOWXEIASA-N 306.446 2.930 0 1 DFAF CN=c1[nH]cncc1-c1nc2cc(F)c(F)cc2n1C1CC1 1857574083 BCVCLCPQUSSXAN-UHFFFAOYSA-N 301.300 2.570 0 1 DFAF COc1ccc(C[C@H]2COc3cccc(OC)c3C2=O)cc1O 1857643828 SWFFGUUJFRUCJN-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF CCCNC1=NS(=O)N=C1Nc1cc(Cl)cc(Cl)c1 26281176 GCDYCARUWWTREO-UHFFFAOYSA-N 319.217 2.794 0 1 DFAF Clc1ccc(CCNc2nn3nnnc3c3ccccc23)cc1 20178293 UZRZXTRFKJKUFB-UHFFFAOYSA-N 324.775 2.981 0 1 DFAF CC(=O)Nc1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 29328789 GVYJTYDVRJVKKV-SJORKVTESA-N 318.417 2.704 0 1 DFAF CCCC(=O)N1CC[C@]1(C)C(=O)NCc1ccc(SC)cc1 61896416 PIRFYKJZLVYHNJ-QGZVFWFLSA-N 320.458 2.816 0 3 DFAF CC1(C)N[C@@H]2C(=O)c3c([nH]c4ccccc34)[C@@]3(C)C[C@H](O)[C@H]1C[C@@H]23 2356679196 JWYJMGVPHSPVOT-MXGAKHAOSA-N 324.424 2.759 0 1 DFAF CC(C)[C@@H](C(=O)Nc1ccc(C(=O)NO)cn1)c1ccccc1 140783299 PBMXSWXNOLAVJN-OAHLLOKOSA-N 313.357 2.579 0 1 DFAF C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCO)CC1 1911586321 RATYCEWVKCGROT-QJFVFMSBSA-N 314.473 2.961 0 1 DFAF COc1cc(O)c(OC)c2c1[C@H]1COc3cc(O)ccc3[C@@H]1O2 14763534 ANISVKAXQQBELV-BMIGLBTASA-N 316.309 2.725 0 1 DFAF biogenic CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)cn1 49036243 ITIAUUGMGIVTSE-HOTGVXAUSA-N 305.385 2.518 0 1 DFAF Cc1cc(C)c2c(=O)n(CCOC(=O)NC(C)(C)C)sc2n1 96913302 PCAQHYOLGRGALN-UHFFFAOYSA-N 323.418 2.600 0 1 DFAF Oc1nncc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587088380 YXYUBYSFHAKNBJ-UHFFFAOYSA-N 324.731 2.836 0 1 DFAF O=S(=O)(Cc1nc2ccc3ncccc3c2[nH]1)C1CCCC1 586924300 OTUKFQPPKXNSGC-UHFFFAOYSA-N 315.398 2.969 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H](O)C2)N1 587826407 APYVTCRCOUKWPZ-YACGNSKGSA-N 314.198 2.863 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4nc(Cl)c[nH]c-4n1)(C3)C2 587968873 HHTKCBZSZGDAEP-QUGRBGEMSA-N 302.765 2.605 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587450070 CZLSKQLYQSGTFO-SGTLLEGYSA-N 310.305 2.913 0 1 DFAF Cc1ccc(N[C@H]2CCCN(C(=O)c3cnsn3)C2)cc1C 11937014 LBVHXJANIDONRE-AWEZNQCLSA-N 316.430 2.872 0 3 DFAF COc1ccc(CNc2ncnc3c2ncn3C(C)C)cc1O 13538243 NCZBEAPMQUJCCK-UHFFFAOYSA-N 313.361 2.734 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2C[C@@H](O)[C@H]1N2C 13863555 ZJVFNVXAUVNIQE-SZVBFZGTSA-N 323.392 2.604 0 1 DFAF Cc1cnnc(N2CCC(Oc3ccccc3Cl)CC2)n1 166381008 VEYLYUFAIWVHMJ-UHFFFAOYSA-N 304.781 2.881 0 1 DFAF CC(C)(O)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 22939720 BPZXOJUWYYKDHB-IBGZPJMESA-N 310.441 2.909 0 1 DFAF COc1ccc([C@H](CO)[C@@H](OC)c2ccc(O)cc2)cc1O 2356413692 IOFCTFGFCBIVAN-YOEHRIQHSA-N 304.342 2.570 0 1 DFAF CC(=O)N[C@@H](Sc1ccccc1)C(=O)NCc1ccccc1 26495690 IQAJTNCANRMXFL-KRWDZBQOSA-N 314.410 2.557 0 1 DFAF CN(C(=O)COc1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 26834897 RZJGYBAZIAUKGJ-ROUUACIJSA-N 316.445 2.931 0 1 DFAF Cc1ncc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)s1 115625793 QFGCOWIZWOAGMQ-UHFFFAOYSA-N 315.402 2.581 0 1 DFAF COc1cccc(Nc2cc(C3CC3)nc3c2C(=O)NCC3)c1 116991316 KXZHCSXJGDMWSX-UHFFFAOYSA-N 309.369 2.997 0 1 DFAF COc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356555396 UDSADANIWNCSQW-BBRMVZONSA-N 319.380 2.663 0 1 DFAF CNc1nc2[nH]c(-c3cccc(CN)c3)cc2c2c1ncn2C 43021673 JNXWYRLSXQVBBC-UHFFFAOYSA-N 306.373 2.617 0 1 DFAF O=C(NCCc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195387263 OLXZZHLNFZGPRY-RJZRQDKASA-N 319.788 2.522 0 1 DFAF COc1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)cc(Cl)c1O 587046450 UZHJWXPFKMSYFG-UHFFFAOYSA-N 316.748 2.882 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(COCc4ccccc41)[C@@H](C2)C3=O 587454929 ZMTBIOOZPBVSRW-HNAYVOBHSA-N 308.333 2.868 0 1 DFAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ncc[nH]c-2n1 587080371 PEVJKEXEZQDCOP-NSHDSACASA-N 312.764 2.682 0 1 DFAF C[C@@H](CSc1ccc(F)cc1)c1nc2c(N)ncnc2[nH]1 587171590 PGNZSGPCSLHLDE-QMMMGPOBSA-N 303.366 2.970 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)cn2)N1 587755707 QDADJADCCUVOGK-CLAHSXSESA-N 324.197 2.945 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc[nH]1)O2 587397395 UWOUZHOKWGZNRP-QGZVFWFLSA-N 314.341 2.631 0 1 DFAF COc1cc(F)c(F)cc1[C@H]1NCCc2c(C(=O)O)cccc21 963151161 RQJGPIAWBGWTAX-INIZCTEOSA-N 319.307 2.907 0 1 DFAF N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1 13532767 DDKWYWKPXNAXSP-UHFFFAOYSA-N 319.364 2.868 0 1 DFAF O=C(NO)NCCSc1nc2cc(Cl)ccc2s1 13650917 RYCSZYRYEPADPF-UHFFFAOYSA-N 303.796 2.730 0 1 DFAF Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2ccnc2)cn1 1857648273 RCRFEPWGACFMBX-UHFFFAOYSA-N 323.747 2.768 0 1 DFAF COc1ccccc1-c1cc(NCc2cnc(C)cn2)ncn1 4264965 SEQQEDGOHJSLJG-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF O=C1[C@H]([C@H](O)c2cccc(O)c2)CCCN1Cc1ccccc1 103282541 MAJQSBJVSRMRNP-ZWKOTPCHSA-N 311.381 2.864 0 1 DFAF C[C@H](O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 29328784 XVOAVQQFEBUIBF-VUCTXSBTSA-N 305.418 2.799 0 1 DFAF Cc1n[nH]c2sc(C(N)=O)c(NC(=O)Nc3ccccc3)c12 28564954 GSCAIAFNYPEEIT-UHFFFAOYSA-N 315.358 2.676 0 1 DFAF CCCC[C@H](C)[C@@H]1[C@H]2C=C[C@@H]3[C@H](C)[C@H](O)[C@@H](O)[C@H]3[C@@]1(C)OC2=O 2356787940 BTXBETBEKXAOJM-JJAFGGDZSA-N 322.445 2.534 0 1 DFAF Cc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1 49072855 RIMQNIZNDUNPQK-UHFFFAOYSA-N 323.381 2.589 0 1 DFAF in-vitro CCCCOc1ccc(O)c(C2=N[C@@](C)(C(=O)O)CS2)c1 40952233 XLEAQXXNYQYVDO-OAHLLOKOSA-N 309.387 2.908 0 1 DFAF CC[C@H](C)NC(=O)c1nc(-c2ccc(Cl)cc2)cnc1N 473102933 LUKMOWYHBVSAQF-VIFPVBQESA-N 304.781 2.908 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)cnc2[nH]1 587961435 FYIOOIIUGCCXMA-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF COC(=O)c1cccc2nc(-c3cccc(NC(N)=O)c3C)[nH]c12 587238552 DHCMSQBHKADYLT-UHFFFAOYSA-N 324.340 2.816 0 1 DFAF O=C(/C=C\c1nc2ccc(CO)cc2[nH]1)Nc1ccc(F)cc1 587167191 PCDLBMUNBRMAIC-FPLPWBNLSA-N 311.316 2.846 0 1 DFAF CCO/C=C\[C@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419388 BYZNHBJZKARWPX-RRBDNODLSA-N 310.296 2.997 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C)cc2[nH]1 587232299 WFUHQHFKKFNGGT-KBPBESRZSA-N 315.417 2.908 0 1 DFAF CCOC(=O)Cc1nc2ccc(F)c(Br)c2[nH]1 587777472 MJHNHWQIQIRDIP-UHFFFAOYSA-N 301.115 2.570 0 1 DFAF Clc1ncnc2[nH]c(C[C@H]3OCCc4ccsc43)nc12 587037748 YCIOTIVGBIWWSX-MRVPVSSYSA-N 306.778 2.924 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1 587243253 HVSNOEARYCADLT-UHFFFAOYSA-N 311.341 2.943 0 1 DFAF C[C@@H]1CC=CC[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587971167 VJZVADSMRLHZSN-VXGBXAGGSA-N 319.430 2.883 0 1 DFAF CSCC(=O)N1CCC[C@H](C(=O)c2cc(F)ccc2F)C1 11817248 FABMZVZHTDXPLK-JTQLQIEISA-N 313.369 2.749 0 3 DFAF CCC(=CCN1Cc2c(C)ncc3[nH]c(=O)n(c23)C[C@H]1C)CC 5836882 PSMFJKOTMICIEL-GFCCVEGCSA-N 314.433 2.984 0 1 DFAF CCCCN(C)c1nc(C)nc2c1nnn2Cc1ccccc1 201451585 RQRWQJAFOKSYLA-UHFFFAOYSA-N 310.405 2.814 0 3 DFAF Cc1nn(CCCC(F)(F)F)nc1-c1nc[nH]c2nccc1-2 1857589708 GAPKEGFKKBWQLO-UHFFFAOYSA-N 310.283 2.819 0 1 DFAF Oc1nnn(C2CCNCC2)c1Cc1ccc2ccccc2c1 1857652741 OFRWJPXVCSNEOD-UHFFFAOYSA-N 308.385 2.652 0 1 DFAF CN(C)c1ccc(-c2cc3ncccc3c(NCCN)n2)cc1 13489149 YMTMCFUIWOGOIX-UHFFFAOYSA-N 307.401 2.733 0 1 DFAF COc1ccc(NC(=O)N2CCCC3(CCNCC3)C2)cc1 3956149 UHACWOONSOBPOS-UHFFFAOYSA-N 303.406 2.693 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc(C(=O)O)cc3[C@@H](CO)[C@@H]12 2356389259 OKUFKWRQSFZUDS-AETAKHFUSA-N 304.386 2.531 0 1 DFAF CCc1ccccc1NC(=O)[C@@H]1NC(=O)C[C@H]1c1ccccc1 4928630 VTTZKHCOAOJXKM-MAUKXSAKSA-N 308.381 2.860 0 3 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccc(C)cc1 103209110 JPNJWFGAOCLRPD-NSHDSACASA-N 302.263 2.749 0 1 DFAF CCCSc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26574231 CAGUOMLTIABYPA-ZDUSSCGKSA-N 308.403 2.650 0 1 DFAF CCCn1[nH]cc2nc(-c3cnn(-c4ccccc4OC)c3)nc1-2 103585983 PTWCZGHCGKQAKG-UHFFFAOYSA-N 322.372 2.982 0 1 DFAF N[C@H]1CN(c2cccnc2)CC[C@@H]1c1cc(F)c(F)cc1F 28707301 MIXGQUSUTSJKJZ-BZNIZROVSA-N 307.319 2.820 0 1 DFAF O=C(Nc1nccs1)c1ncsc1CCN1CCCCC1 28461725 FLNZFZNDAVAHJV-UHFFFAOYSA-N 322.459 2.880 0 1 DFAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@@H]3O 2356539645 VGAGKLJOUJNKQU-UKZLPJRTSA-N 322.445 2.656 0 1 DFAF CCC(=O)N1CCC[C@@](C)(C(=O)Nc2ccc(OC)c(F)c2)C1 61908065 VVTUNXNLSKEMCV-QGZVFWFLSA-N 322.380 2.812 0 3 DFAF CS(=O)(=O)c1cccc(-c2nc3nccc(Cl)c3[nH]2)c1 35298116 JAVVBPBDSPVAOJ-UHFFFAOYSA-N 307.762 2.682 0 1 DFAF COc1ccc2c(c1O)C(=O)c1nccc3cc4c(c-2c13)OCO4 14619191 FUCNFUVYDKCLMO-UHFFFAOYSA-N 321.288 2.889 0 1 DFAF biogenic CCC[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](C)CC 49036523 LOFVHDSPKRGLMF-SMDDNHRTSA-N 312.435 2.735 0 1 DFAF CCCc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 84614546 CWKIIXLISJBLIH-OAHLLOKOSA-N 302.374 2.830 0 1 DFAF CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1 95574935 TWRQOCPISHVMLI-UHFFFAOYSA-N 316.361 2.893 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CCC2=O 253672991 BPQAKCJOAQKQNS-AHWGMODPSA-N 304.430 2.850 0 3 DFAF CCNC(=O)CCc1nc2cc(C)c(Br)cc2[nH]1 587231162 UAJDCVBMILKQHX-UHFFFAOYSA-N 310.195 2.703 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN(C)C)N1 587742680 SVQNSWUREJFMNA-LKFCYVNXSA-N 315.230 2.899 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](OCc1ccccc1)C3 587560739 FJRNVCLNNIEZGG-CYBMUJFWSA-N 323.352 2.510 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1c(O)n[nH]c1C)CC2=O 587481782 HOODYRCBTKZNPS-CYBMUJFWSA-N 302.330 2.788 0 1 DFAF Oc1nc(O)c2ccc(-c3csc(Br)c3)nc2n1 587562549 FFTKSDGWGGGRNQ-UHFFFAOYSA-N 324.159 2.927 0 1 DFAF O=C1CC[C@@H]2C[C@@]3(CCN12)c1ccc(F)cc1C[C@@H]1CCCN13 963119801 ZMRRJDBHYAEOMQ-FCEWJHQRSA-N 314.404 2.826 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@@H]2c1cc(=O)c(OC)co1 963257423 KABOLVJUQHJMBW-MRXNPFEDSA-N 321.760 2.546 0 1 DFAF COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2 5918441 RIFPLKNALPAJGW-KBXCAEBGSA-N 316.353 2.750 0 1 DFAF biogenic Cc1cc2c(cc1C1=NNC(=O)S[C@@H]1C)C(C)(C)C(=O)N2 13447637 HEJQLOKIOIDMRG-MRVPVSSYSA-N 303.387 2.774 0 1 DFAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1N1CCOCC1 13600253 BQTSKEHOVDZAAV-LJQANCHMSA-N 321.424 2.910 0 1 DFAF c1c2c(cc3c1OCO3)-c1c3c(cc4c1[C@H](C2)NCC4)OCO3 14613039 OMIDMWVBRZAVMK-LBPRGKRZSA-N 309.321 2.554 0 1 DFAF endogenous,in-man CCCCN1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 150191581 GGCFPMVIGGJEDE-UHFFFAOYSA-N 300.337 2.659 0 1 DFAF COc1ccc(Cl)c2c1[C@H](C)C[C@@H](CN1CCOCC1)C2=O 169319346 CASOVVBQYQXFFL-NEPJUHHUSA-N 323.820 2.987 0 1 DFAF CC(C)Cc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 29318333 VYUXXRFKMPJYJB-UHFFFAOYSA-N 322.372 2.713 0 1 DFAF CC=CC[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC 2356439090 DGTXWIIFBBXJAA-AIVZJVSBSA-N 310.434 2.845 0 1 DFAF C[C@@H](NC(=O)Cn1ccsc1=N)C12CC3CC(CC(C3)C1)C2 4144064 WQVNRLQPJZQUQO-SFCYXTAJSA-N 319.474 2.750 0 3 DFAF O=c1c(-c2nnc(-c3ccccc3)s2)cnc2ccccn12 103186726 UFJHVSMHSVIONK-UHFFFAOYSA-N 306.350 2.880 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)cc1 100808665 AUIYTQCQFPAFCD-MIDDJGGXSA-N 313.397 2.734 0 1 DFAF CCCNC=C1N=C(c2ccc(Br)[nH]2)C=C1OC 2356506663 NBJMPMWESINFDY-UHFFFAOYSA-N 310.195 2.951 0 1 DFAF COc1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1 36380816 AZTDMSFEQMRBLB-UHFFFAOYSA-N 317.414 2.520 0 1 DFAF C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1 72106103 DNVBBWNTRFFIHW-CQSZACIVSA-N 313.401 2.690 0 1 DFAF Cn1cc(-c2cnc(N)c(OCc3ccccc3Cl)n2)cn1 49054708 VIYHCEDCTJSRBM-UHFFFAOYSA-N 315.764 2.692 0 1 DFAF CCOC(=O)CCCSc1nc2ccccc2n1CC(=O)O 84654066 WRMKKUVLBLCLPQ-UHFFFAOYSA-N 322.386 2.556 0 1 DFAF O=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)cc1O 146522862 HUJQGAFANWIQLC-UHFFFAOYSA-N 302.277 2.787 0 1 DFAF CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C 238762934 IOHOQAZXFQHSCD-HSBSEGFUSA-N 306.358 2.802 0 1 DFAF Cc1c(C(N)=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987588 OUSUANOSZHTKRP-UHFFFAOYSA-N 304.305 2.559 0 1 DFAF O=C1C[C@@]2(CN=CNc3[nH]cnc32)Oc2c1ccc1c2CCCC1 587525740 PDEOHPVMJGHSPO-SFHVURJKSA-N 322.368 2.603 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn[nH]c1 587593264 INOBTZVMNDFMEQ-YOEHRIQHSA-N 308.293 2.818 0 1 DFAF N[C@H](c1ccsc1)c1nc2c(Br)ccnc2[nH]1 587025048 IRLLHPIITLNYNC-MRVPVSSYSA-N 309.192 2.830 0 1 DFAF CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(F)c2[nH]1 586950020 MGSQRDQHXVQPBQ-UHFFFAOYSA-N 319.361 2.664 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586901635 URASPELDMNYLIU-KRWDZBQOSA-N 324.380 2.846 0 1 DFAF CCOC(=O)c1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2c1 587021685 KFELQKOSAQQTAK-MRVPVSSYSA-N 317.370 2.916 0 1 DFAF Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1 146752339 ROLKCSJSIFETFK-UHFFFAOYSA-N 309.325 2.853 0 1 DFAF Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccc(O)cc1 13538549 BGVFZHIFEQILLB-UHFFFAOYSA-N 308.341 2.987 0 1 DFAF C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN([C@@H]53)[C@@H]3CCC[C@@H]4N3)[C@@H]2C1 169486093 MRLGBUWOAFGOBH-CUPSPLGBSA-N 315.505 2.813 0 1 DFAF CN1[C@H]2CC[C@H]1CC(n1cc3[nH]n(C)c4cccc(c1=O)c34)C2 169694244 JTKYQKMRKDHHPR-RYUDHWBXSA-N 310.401 2.619 0 1 DFAF CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCN(C#N)C1 1857586760 BIQXPJGQFWBCTN-GOSISDBHSA-N 305.381 2.981 0 1 DFAF CCCCc1ccc(Nc2nc3nonc3[nH]c2=O)c(F)c1 1911572001 JFPUNXPDZSTVEO-UHFFFAOYSA-N 303.297 2.531 0 1 DFAF CCOC(=O)c1[nH]cc2nc3ccc(O)cc3c-2c1COC 100652887 XBPAHSBPWSBJHT-UHFFFAOYSA-N 300.314 2.696 0 1 DFAF CCOC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1 29225479 BBGVYTQLRUAOLT-KRWDZBQOSA-N 311.381 2.981 0 1 DFAF CC[C@H]1C(=O)N(CC2CC2)[C@@H]2Sc3ccccc3N2C1=O 28767854 JLBCVEAIUODUHQ-ZBEGNZNMSA-N 302.399 2.687 0 1 DFAF Cc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1 2356487917 RNLJAPVLHKLWRY-CZUORRHYSA-N 303.381 2.963 0 1 DFAF COc1ccc(CCc2nc(N)nn2-c2ccccc2)cc1OC 64691615 LJDBDKCNZWERFL-UHFFFAOYSA-N 324.384 2.652 0 1 DFAF CCC[C@H](C[C@H](O)CCc1ccc(O)c(OC)c1)OC(C)=O 15256863 FKJFEUMJGJLNNK-HUUCEWRRSA-N 310.390 2.816 0 1 DFAF biogenic CCCC(=O)CC[C@@H]1CC[C@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1 14638683 VSQDCUDZISJHTP-OEUWWYETSA-N 310.390 2.752 0 1 DFAF biogenic CC(C)(Cc1ccccc1)NC[C@@H](O)c1ccc(O)c(CO)c1 45258548 VQEMFMLRSUWWRL-GOSISDBHSA-N 315.413 2.529 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@@H](CC(C)C)CN1CC2 145443005 HTTGVFNTQCNCHU-BHYGNILZSA-N 318.461 2.996 0 1 DFAF COc1ccc([C@](C)(O)c2ncnc3ccccc23)cc1OC 299870741 WXDVRLLQNCVGQO-SFHVURJKSA-N 310.353 2.903 0 1 DFAF COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1 653848892 AQMYJLYXFKJXMD-UHFFFAOYSA-N 321.340 2.725 0 1 DFAF COc1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cn1 587041902 HNWSRKAVRRHAEU-LLVKDONJSA-N 320.418 2.587 0 1 DFAF CC(C)[C@H](c1nc2ncc[nH]c-2n1)N(C)C(=O)OC(C)(C)C 587198036 RWWPPMNCOSLYHZ-SNVBAGLBSA-N 305.382 2.869 0 1 DFAF CN(C)CCOc1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1 587139734 SKTOZXRWBSJKPL-UHFFFAOYSA-N 314.364 2.892 0 1 DFAF COc1cncc2[nH]c(-c3cccc(OCC(F)F)n3)nc12 587125066 QGEJCBCJTIZZQG-UHFFFAOYSA-N 306.272 2.672 0 1 DFAF COc1cncc(N)c1-c1nc2c(Cl)nc(Cl)cc2[nH]1 587252247 BANDFEYVDBJABD-UHFFFAOYSA-N 310.144 2.918 0 1 DFAF COc1ccc(CNS(=O)(=O)c2cc3ccccc3[nH]2)cc1 203660440 TZIAUDXRHGYCJU-UHFFFAOYSA-N 316.382 2.655 0 1 DFAF COc1ccc2c([C@@H](O)C(N)=O)c(C)n(Cc3ccccc3)c2c1 13446113 LULDBIDHRHSKRC-GOSISDBHSA-N 324.380 2.525 0 1 DFAF CCOC(=O)c1cccn1[C@H]1C(=O)N(C)c2ccc(Cl)cc21 206032552 DBQREDXRISGXQW-CQSZACIVSA-N 318.760 2.884 0 3 DFAF CC(C)(O)[C@@H]1Cc2c(O)cc(O)cc2[C@@H](O)[C@@H]1c1ccccc1 2356452597 WDXBOHJRAQAARY-KBAYOESNSA-N 314.381 2.858 0 1 DFAF CN1C2=N[C@H]3C=CC=C[C@@H]3C2=C(NCCCCN)c2ccccc21 103159140 LVJPHLHZQKQFET-HOCLYGCPSA-N 320.440 2.699 0 1 DFAF Cc1ccc2ncn(-c3cccc(NC4CCNCC4)n3)c2c1 29044466 ZZEHJIVPALSJDC-UHFFFAOYSA-N 307.401 2.893 0 1 DFAF CC(=O)N1N=C2c3cc(O)ccc3CC[C@@H]2[C@@H]1c1ccc(O)cc1 28634795 ULUWWJRJPKPIKC-LPHOPBHVSA-N 322.364 2.968 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@@H]2NCCN1CCCC1 27876184 FNJSWRBBMNEIRB-IBGZPJMESA-N 309.413 2.749 0 1 DFAF Oc1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1 61711173 PNWANAPQVIFWRQ-IBGZPJMESA-N 322.452 2.940 0 3 DFAF CNCC[C@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 64373478 JORAUIMOUGISHQ-OAHLLOKOSA-N 301.781 2.679 0 1 DFAF CN(C)CCOc1ccc(-c2ccc(OCC(=O)O)cc2)cc1 95555688 GJHGAOOTMSZYCM-UHFFFAOYSA-N 315.369 2.757 0 1 DFAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@@H]1Cc3ccccc3[C@H]12 254046251 OQRGYEPYQTUFPV-QOJCHSLYSA-N 305.377 2.622 0 1 DFAF C[C@@H]1CCc2nn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc2C1 251530892 ATMGIUWACRWJMB-IXYNUQLISA-N 303.450 2.949 0 3 DFAF Fc1cccc(CCNCCc2cncc(-n3ccnc3)c2)c1 299853479 LEVZIEJQXWLCQG-UHFFFAOYSA-N 310.376 2.781 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc([C@@H](C)O)s1)O2 587415108 WXKBOUMALMBCJG-PRHODGIISA-N 304.371 2.794 0 1 DFAF OCc1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1 586913994 YDYSSNHBIUDGRI-UHFFFAOYSA-N 324.380 2.857 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(C)cccc21 587402557 ZAKHFWHXFHFGSA-GOSISDBHSA-N 308.337 2.698 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](O)C(C)(C)C1)[C@@H](C2)C3=O 587451151 PFBKBSCBHPRWDA-WPKBUWHJSA-N 302.370 2.752 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CO2)N1 587831216 HJCWSUBKTRKRMK-LIEFSGRHSA-N 300.171 2.736 0 1 DFAF Oc1nc(O)c2ccc(-c3cscc3Br)nc2n1 587564430 SEBXIMMKTNXGAI-UHFFFAOYSA-N 324.159 2.927 0 1 DFAF COc1cncc2nc(-c3cc(Br)cnc3F)[nH]c12 587178138 RJZLOQLAOLURCX-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CC[C@H](O)[C@@]1(CC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962718829 WPKBQVXIGANSPB-YDHLFZDLSA-N 315.335 2.709 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc(F)ccc12 1772617204 YVMUIXOTRCDVOZ-UHFFFAOYSA-N 302.349 2.950 0 1 DFAF CCOC(=O)CC(=O)c1ccc(-n2c(C)nc3cnccc32)cc1 13743132 KWZVMOAYQMRXTG-UHFFFAOYSA-N 323.352 2.865 0 1 DFAF CCN(CC)CCn1nc(N)c2nc3cc(C)c(C)cc3nc21 13837659 BIBBMYGNHRCCEO-UHFFFAOYSA-N 312.421 2.520 0 1 DFAF C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O 206843728 ZGSIHUMIRAQGLM-SNVBAGLBSA-N 316.357 2.842 0 1 DFAF CN(C)C(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1 4054154 RSXDLOCTCSYQJF-DZGCQCFKSA-N 300.383 2.928 0 1 DFAF CCn1cc(C(N)=O)c(=O)c2ccc(-c3c(C)cncc3C)cc21 29345260 BRBSLKDEJVDKDQ-UHFFFAOYSA-N 321.380 2.799 0 1 DFAF CC(C)C(=O)N1N=C(c2ccccc2)NN=C1c1ccccc1 28472044 AKHKAOOMKCJXNU-UHFFFAOYSA-N 306.369 2.798 0 1 DFAF CCO[C@@H]1Sc2nnc(CC)n2N=C1c1ccc(C)cc1 103174203 MKLMLIHZHWQVOZ-CQSZACIVSA-N 302.403 2.870 0 1 DFAF Nc1nc(-c2ccnc(NCc3ccc(Cl)cc3)c2)n[nH]1 29394427 JBKXMOAHAWBNTG-UHFFFAOYSA-N 300.753 2.714 0 1 DFAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[C@@H](C)O 116343365 MZODADHVCMQGRL-SECBINFHSA-N 318.377 2.619 0 1 DFAF OC[C@@H](CC=Cc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 2356538529 HPWAVLBKHKUIQJ-CRAIPNDOSA-N 300.354 2.843 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=O)[C@H]2O 2356636242 AKRBLZKRYPEVIK-BHQABVRBSA-N 304.430 2.850 0 1 DFAF COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)ccc1O 2356742839 FSKJPXSYWQUVGO-UHFFFAOYSA-N 313.309 2.751 0 1 DFAF O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)NCc1ccccc1 64527948 ORCJEKHWGXXTLX-UHFFFAOYSA-N 321.336 2.705 0 1 DFAF CSc1ncnc2c1ncn2[C@H]1COc2ccccc2CO1 40861253 REPQOKHPAUISQE-GFCCVEGCSA-N 314.370 2.656 0 1 DFAF O=C(O)C1(Sc2ccnc3ccc(OCCO)cc23)CCC1 220425409 ZBKMUIHWVKPENP-UHFFFAOYSA-N 319.382 2.705 0 1 DFAF O=C(O)c1cn(Cc2ccccc2-c2ccccc2)cc(O)c1=O 144125000 HGCSYJZEQYEERO-UHFFFAOYSA-N 321.332 2.967 0 1 DFAF Cc1ccncc1N1CCN(c2ccc3nn(C)cc3c2)C1=O 148630136 LTKWZFZWLLMHMY-UHFFFAOYSA-N 307.357 2.723 0 1 DFAF Cc1cnn(C)c1CC(=O)NCc1ccc(F)c(F)c1Cl 95565884 QASWZDSCRADHQA-UHFFFAOYSA-N 313.735 2.519 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N(C)C)s1)O2 587413497 OWUVQBABBQAAHU-GFCCVEGCSA-N 303.387 2.806 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)([C@H](C)O)O2 587405524 XLCSNEHZPPPUOK-ORAYPTAESA-N 311.381 2.905 0 1 DFAF Cn1nc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c(F)c1O 587156549 VHNMZAVMLZVHGH-UHFFFAOYSA-N 302.096 2.510 0 1 DFAF N[C@H](N=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587243509 FFVUJEAKZZGNRE-XZVRFQMRSA-N 321.340 2.939 0 1 DFAF Nc1nc(O)c2nc(/C=C\c3cccc4ccccc34)[nH]c2n1 587967281 GFKUWKDEOLDQAA-HJWRWDBZSA-N 303.325 2.964 0 1 DFAF COc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)c(F)c1 587148207 FIJKDESKPXNEIU-UHFFFAOYSA-N 300.289 3.000 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCNC2)N1 587797912 SQZPUSXFNRPJEH-XPTSAGLGSA-N 313.214 2.701 0 1 DFAF COC(=O)c1ccoc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405958 ZLMWNROFYKEWND-CYBMUJFWSA-N 301.298 2.663 0 1 DFAF CCOC(=O)C(C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587213085 YDEFYJXCQRCOKO-UHFFFAOYSA-N 313.353 2.543 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1ccncn1)N(C)[C@@H](C)C2 962570059 MYIDTPQSEWAKFS-SGTLLEGYSA-N 313.401 2.634 0 1 DFAF O=C(O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1 1772652852 XGBWNQAIFWUOON-CMDGGOBGSA-N 307.309 2.809 0 1 DFAF O[C@]1(c2ccc(F)cc2)c2cc(Cl)ccc2C2=NCCN21 13760553 XCKJVWBJOUYYJI-MRXNPFEDSA-N 302.736 2.748 0 1 DFAF C[C@H]1OC=C2c3[nH]c4ccccc4c3CCN3C[C@@H]1[C@H]2CC3=O 15269087 GKYIRQNCIIIMJZ-DFBGVHRSSA-N 308.381 2.948 0 1 DFAF CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1 103242176 KKAICBOHJLVDCE-UHFFFAOYSA-N 315.421 2.935 0 1 DFAF O=C(Nc1ccc([C@H]2CCNC2)cc1)c1ncc(F)cc1F 117723116 ZKIXFWIQEWZHAY-NSHDSACASA-N 303.312 2.689 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 61946537 CXGDRQWRJUSSAR-JJMGISHQSA-N 308.462 2.722 0 3 DFAF Nc1nc(CSc2n[nH]c3c4ccccc4nc-3n2)cs1 103870014 VCEGDFQTQADGNC-UHFFFAOYSA-N 314.399 2.789 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@H]2[C@@H](O)C[C@@H]1N2C 26577276 AYJLXYNWMUJZRS-BZSNNMDCSA-N 323.392 2.604 0 1 DFAF CN1CCN([C@@H](CNCCc2ccccc2)c2ccccc2)CC1 28522963 IHMZKWJAQFLEFM-NRFANRHFSA-N 323.484 2.807 0 1 DFAF OCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@@H]32 15149007 BEOISZGDGSWYCY-QXAKKESOSA-N 312.413 2.598 0 1 DFAF biogenic N#Cc1cccc(-c2c[nH]c3ncnc(Nc4cn[nH]c4)c23)c1 224895551 IXICFQPOLVNLBK-UHFFFAOYSA-N 301.313 2.963 0 1 DFAF O=c1cc(O)n(Cc2cccc(Cl)c2)c(=O)n1C1CCCC1 96270112 IRTIGYWVZBJMQY-UHFFFAOYSA-N 320.776 2.532 0 1 DFAF O=C1N[C@@H]2S[C@@H]3CCCC[C@H]3[C@@H]2C(=O)N1Cc1ccco1 618016458 PMOBLZIXKBLPCR-FVCCEPFGSA-N 306.387 2.579 0 1 DFAF Oc1nc2cc3[nH]c(-c4n[nH]c5c(F)cccc45)nc3cc2[nH]1 587177366 GCRVSBJFAFOXSY-UHFFFAOYSA-N 308.276 2.827 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CO2)N1 587830883 GMRNSLVRCFEQOA-BLBGDKDGSA-N 300.171 2.736 0 1 DFAF C[C@H](CCc1nc2ccnc(Br)c2[nH]1)CC(=O)O 587960808 NBZBYSWDSOGDOF-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Cc1cnc(Cl)c2[nH]c(-c3cccc(N)c3C(=O)O)nc12 587248268 KQQSXTQYVOXZHJ-UHFFFAOYSA-N 302.721 2.867 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CN(C(C)C)C[C@@H]1C)[C@@H](C2)C3=O 587439893 XGCUCFLYNWAXEH-MIUNTBIASA-N 301.386 2.542 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)CC(=O)OC)CC2=O 587484142 YENZWHNFCVJHLV-MEBBXXQBSA-N 306.358 2.878 0 1 DFAF COc1ccc(OC)c(-c2nc3cccc(O)c3[nH]2)c1OC 587926123 HTNRNTSNVHFFRE-UHFFFAOYSA-N 300.314 2.961 0 1 DFAF Cc1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2n1 587052364 QBRJXGHDXFLHQY-LLVKDONJSA-N 302.765 2.868 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2c(C)ccnc2[nH]1 586921566 DBBREKXAURPRPS-UHFFFAOYSA-N 301.371 2.727 0 1 DFAF CCOC(=O)Cc1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2c1 587962702 IXVGCWGNPRPBCI-LLVKDONJSA-N 318.373 2.712 0 1 DFAF CC(C)C(=O)Nc1nnc(NC(=S)Nc2ccccc2)s1 13684902 WSMYFBKQPYZXCV-UHFFFAOYSA-N 321.431 2.942 0 3 DFAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2 13802661 FIPCEHZBLRYIJE-FOSCPWQOSA-N 319.792 2.998 0 1 DFAF Cc1c(N2C=C(O)NS2(=O)=O)csc1-c1ccccc1 169719924 ZGDGCBDHYVRDKE-UHFFFAOYSA-N 308.384 2.735 0 1 DFAF Cc1c(C(=O)O)c(O)cc2oc3cc(O)cc(C(=O)O)c3c12 1857744004 CLUOTLDISQFDSF-UHFFFAOYSA-N 302.238 2.702 0 1 DFAF CC(C)(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1 3600369 DGRXTNVSVYNFOF-UHFFFAOYSA-N 304.367 2.991 0 1 DFAF Cc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1 103709245 NBZITUBDODMAOC-UHFFFAOYSA-N 324.768 2.811 0 3 DFAF N=c1c2cc(-c3ccc(F)cc3)n(-c3ccccc3)c2ncn1N 102260869 UXZCFSSZZSMEOP-UHFFFAOYSA-N 319.343 2.826 0 1 DFAF COc1ccc(C=C[C@H](c2ccc(OC)cc2)[C@H](O)CO)cc1 2356421338 GNGDIGOWXGOJPI-RTBURBONSA-N 314.381 2.854 0 1 DFAF CCCCc1nnc([S@@](=O)Cc2ncc(C)c(OC)c2C)o1 26653168 ODSTXUPDDLRNAS-JOCHJYFZSA-N 323.418 2.740 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2ccc([C@H](C)C(=O)O)cc2)cc1 28711136 IZMGOKSAMZLNHY-LBPRGKRZSA-N 319.382 2.984 0 1 DFAF COc1cc(OC)c(C(=O)c2ccc3c(c2)OCO3)c(OC)c1 14639705 XBNIZSSSCCAPGD-UHFFFAOYSA-N 316.309 2.672 0 1 DFAF biogenic CNC1=Nc2ncccc2C(c2ncco2)=N[C@@H]1c1cccs1 49552076 XZXICFZJBPQSLC-CYBMUJFWSA-N 323.381 2.973 0 1 DFAF C[C@H](NC(=O)[C@H]1CCN1C(=O)c1ccccc1)c1ccccc1 97134407 XXVFBLQDLFLKAP-WMLDXEAASA-N 308.381 2.779 0 1 DFAF CCn1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1F 587428707 QGEBZINOJZPODJ-BMIGLBTASA-N 302.305 2.539 0 1 DFAF CCn1cc(Br)c(Cc2nc3c(C)ccnc3[nH]2)n1 587000029 KBCQZJAJMTZSND-UHFFFAOYSA-N 320.194 2.836 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1n[nH]c(C)c1Cl)[C@@H](C2)C3=O 587422342 YMRODIRVUZERCY-VFZGTOFNSA-N 304.733 2.869 0 1 DFAF Nc1cccc(O)c1-c1nc2ccnc(Br)c2[nH]1 587251063 XGOOLNVFELCJNB-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF Cc1c(S(=O)(=O)NCCc2ccccc2)[nH]c2ccccc12 203661478 BXFRFRGBFJNHPU-UHFFFAOYSA-N 314.410 2.997 0 1 DFAF CC(=O)O[C@@H]1C[C@@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5664561 OENWUPKAOPGLHR-FUHWJXTLSA-N 309.321 2.809 0 1 DFAF COC[C@H]1C(=S)Nc2ccc(OC)cc2N1C(=O)OC(C)C 13474529 WYGXQAOBMPWKTE-ZDUSSCGKSA-N 324.402 2.815 0 1 DFAF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CCO 14680761 ZJAPYOYBZAXDLK-XEZPLFJOSA-N 305.418 2.729 0 1 DFAF COc1ccc(-n2nc(C(=O)O)c3ccc4n[nH]cc4c32)cc1 14945830 VRMCCAPNDOJKRZ-UHFFFAOYSA-N 308.297 2.609 0 1 DFAF CC=Cc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(CCC)c1OC 1857593329 BDMAAZZKFXTEHD-UHFFFAOYSA-N 312.417 2.887 0 1 DFAF CCc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)c2ccccn12 3972 WBUFBMSPERPKAQ-VHRNVKJDSA-N 311.429 2.857 0 1 DFAF CC[C@H](CC(=O)c1cc2nc(OC)c(OC)cc2s1)C(=O)O 1911581516 FQOVSVJPVMGOFX-MRVPVSSYSA-N 323.370 2.997 0 1 DFAF O=C(O)c1cc(Br)ccc1C(=O)Nc1ccccn1 103233778 JZIRRIPVKIVFAH-UHFFFAOYSA-N 321.130 2.795 0 1 DFAF CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccnnc2)O1 28217895 LEPXVLMYBFLBQF-SQLJOLKNSA-N 306.362 2.728 0 1 DFAF NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ccnc12 114346318 IUJLVKHXNQQZGT-UHFFFAOYSA-N 321.336 2.675 0 1 DFAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Br)cc1 117267753 PDGNQZLEXYQKBW-QWRGUYRKSA-N 313.195 2.710 0 1 DFAF CC(=O)Nc1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 28241872 OXVNCRSTLZZGMX-UHFFFAOYSA-N 321.262 2.769 0 1 DFAF COc1ccc(/C=C/[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@H]23)cc1 29125169 PSLFMKQHJJKXQS-ULHQYCEMSA-N 306.358 2.600 0 1 DFAF CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C 72116215 BDVALXKNVWZHIQ-UHFFFAOYSA-N 322.368 2.981 0 1 DFAF in-vitro CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@]13C[C@H]4C[C@](O)(C1)[C@@H]4C[C@H]32 138739769 YNBJIQXDEGKJLG-JLHPZKMYSA-N 318.457 2.930 0 1 DFAF CCCC(=O)c1c(O)cc(O)c(C/C=C(\C)COC(C)=O)c1O 238740701 SVJQMOHAXJTLCK-UXBLZVDNSA-N 322.357 2.838 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1c(CCC(=O)OC)cn2C 95573826 CSRARZAQGZERCG-UHFFFAOYSA-N 318.373 2.734 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 255252304 OFAZPSYXUKIJIK-IJFCHDLXSA-N 308.462 2.722 0 1 DFAF COc1cc(-c2cnc3cnc(-c4cnn(C)c4)cn23)ccc1O 653667542 COCWUAGXJWMRIR-UHFFFAOYSA-N 321.340 2.511 0 1 DFAF CCc1cc(O)nc(SCc2nc3ccc(Cl)nc3[nH]2)n1 586966527 HEWSDERDPWNORQ-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF COC(=O)C[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H]1C 587398211 DDAJGBJBXYAYAI-SOZUMNATSA-N 317.385 2.890 0 1 DFAF NC(=O)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587017028 RDVZYYSZOPPSQA-GFCCVEGCSA-N 314.370 2.637 0 1 DFAF COc1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cn1 587041903 HNWSRKAVRRHAEU-NSHDSACASA-N 320.418 2.587 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](CC(=O)O)[C@@H]1C)O2 587406010 CHNUGWUNJOXFNJ-RVPKQNPDSA-N 303.358 2.802 0 1 DFAF Oc1ccc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc2c1 587560083 ABBYLHLKNHZFEE-UHFFFAOYSA-N 305.293 2.962 0 1 DFAF N=c1[nH]cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)nc-2[nH]1 587173962 BFFVOBBPCZMMNN-UHFFFAOYSA-N 302.700 2.658 0 1 DFAF C[C@@H](C(=O)COc1ccc(-c2ccccc2)cc1)n1ncnn1 1772573022 DHKXCVYJESXMOC-ZDUSSCGKSA-N 308.341 2.549 0 1 DFAF O=C(NCCc1cccs1)[C@H]1CC(c2ccccc2F)=NO1 13478504 AFMGLIRNTQGPAC-OAHLLOKOSA-N 318.373 2.739 0 3 DFAF S=C(NCCCCCc1c[nH]cn1)NCc1ccccc1 13741811 QCWLBUKJAUNWKS-UHFFFAOYSA-N 302.447 2.787 0 1 DFAF NCC(CCN1CCC(O)CC1)(c1ccccc1)c1ccccc1 1857597038 KOEOPFMUSPHSQB-UHFFFAOYSA-N 324.468 2.778 0 1 DFAF CC1=NNC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1 382776 NZSOSSPJNHOLKD-QMMMGPOBSA-N 314.172 2.834 0 3 DFAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3ccco3)C1)C2 2356309336 XWPOODYPGLCELP-ZFWWWQNUSA-N 324.380 2.734 0 1 DFAF O=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1 4808502 FIUGGBBCGGFVRL-UHFFFAOYSA-N 315.112 2.635 0 1 DFAF in-vitro CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccsc21 6481352 ZZTXSLQZLFPTIY-UHFFFAOYSA-N 308.384 2.509 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCC(F)(F)F)=C[C@@H]2O1 101416138 UMKKONRNXMXJRS-APPZFPTMSA-N 313.197 2.622 0 1 DFAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1cn(C)c3ccccc13)C2 29560745 JCTZDHMEUSJUKP-GOOCMWNKSA-N 311.429 2.923 0 1 DFAF Cc1cc(Br)c2c(c1)C(=O)[C@@H](n1ccnc1)CO2 27407965 XQYRYYGXEWTEBQ-NSHDSACASA-N 307.147 2.770 0 1 DFAF COc1c(-c2ccc(O)cc2)oc2c(C)c(O)cc(O)c2c1=O 14761193 GNZBJYUXSRCHGD-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic O=C(Cc1ccc(F)cc1F)N[C@@H]1CCOc2ncccc21 146611332 QEVRIKGUTBQFBB-CQSZACIVSA-N 304.296 2.542 0 1 DFAF CN(C)c1ccc(-c2nc3nc(Br)ccc3[nH]2)nc1 587195414 ULLADTJTHGWWGN-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnccc1N(C)C)[C@@H](C2)C3=O 587428597 KNVLIOAHTUGVJV-SGTLLEGYSA-N 310.353 2.645 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](COC1CCOCC1)CC2=O 587494672 ZMYFJYVOFHISQY-CYBMUJFWSA-N 320.385 2.874 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn(C)c(=S)n1C)[C@@H](C2)C3=O 587449767 CREUZUMIAYYNIU-BONVTDFDSA-N 316.382 2.590 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccon1 587872320 UNVVMESFNKEWGJ-UHFFFAOYSA-N 301.277 2.764 0 1 DFAF CCN1CC[C@@]2(CC1=O)c1c(F)cccc1C[C@H]1CCCN12 963110509 VNPGIEIUWALTAC-RDTXWAMCSA-N 302.393 2.684 0 1 DFAF COc1ccc(C2=Nc3nnnn3[C@@H](c3ccc(F)cc3)C2)cc1 169693090 JAGVMVQNTKMYTG-MRXNPFEDSA-N 323.331 2.935 0 1 DFAF CN(CCCn1cccn1)C[C@@]1(c2ccc(F)cc2)CCOC1 20909295 BOJBVTPCBWXGIN-SFHVURJKSA-N 317.408 2.702 0 1 DFAF CN1C2=C3N[C@H]4C=CC=CC4=C3CCN2C(=O)c2ccccc21 2356825576 HEPVDEDDWGVTPS-HNNXBMFYSA-N 303.365 2.546 0 1 DFAF O=C(NC[C@H]1NCCc2ccccc21)c1cccc(Cl)c1 314555265 NQTWLZVDCRVFCR-MRXNPFEDSA-N 300.789 2.957 0 1 DFAF COc1c(O)c2c(c(O)c1OC)C(=O)C[C@@H](c1ccccc1)O2 14728478 KZDDYSMOBDHKFT-NSHDSACASA-N 316.309 2.822 0 1 DFAF biogenic COc1ccc([C@](O)(Cn2cncn2)C[Si](C)(C)C)cc1 195946120 SOPRGMNDJUZLED-HNNXBMFYSA-N 305.454 2.513 0 1 DFAF C/C=C1/CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@@H]1[C@H]2C(=O)OC 238780706 UIAQMVWTUPATMZ-AXJQLLJESA-N 324.424 2.980 0 1 DFAF COc1ccc([C@@H](CO)[C@@H](OC)c2ccc(O)cc2)cc1O 238773098 IOFCTFGFCBIVAN-PBHICJAKSA-N 304.342 2.570 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cncc(Br)c2[nH]1 587024448 AQPZCLOTTHYOPN-VIFPVBQESA-N 309.192 2.830 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(OC)cncc3[nH]2)cc1 587785117 LVGHWKNRPXJKEC-STQMWFEESA-N 323.352 2.910 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(N)ccnc2[nH]1 586917018 QSZNLBMJCZKMJJ-KZULUSFZSA-N 322.368 2.757 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(C=CO[C@H](CC)C1=O)CC2=O 587479608 INYURTMPXWORFN-QAPCUYQASA-N 316.353 2.940 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Cl)nc1N)O2 587380679 XCCVUXKURINUPF-LBPRGKRZSA-N 303.749 2.914 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccnc1C(=O)O)O2 587393694 KEVKIYPXLDBJRM-KRWDZBQOSA-N 312.325 2.551 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](CO[C@@H](C)COC)CC2=O 587479277 CVEXHPWCOMXBLC-NWDGAFQWSA-N 308.374 2.730 0 1 DFAF Cc1c(F)ccc2c1[C@@](C)(CC(=O)c1cnn(C)c1)NCC2 962091129 JLIKMEVNGGQNIU-QGZVFWFLSA-N 301.365 2.502 0 1 DFAF CCCn1nc(C)cc1[C@@H]1NCCc2c1c(C(C)C)nn2C 962906402 FWYZLABTPJOORT-KRWDZBQOSA-N 301.438 2.694 0 1 DFAF O=C(NC1CCCCCC1)c1cc2c(s1)CS(=O)(=O)C2 5083807 LYXWUZDLQWHSHD-UHFFFAOYSA-N 313.444 2.629 0 1 DFAF O=C1CCc2cc3c(c4c5cc6c(cc5n1c24)OCO6)CCNC3 13558722 SYYNGVQCTYOERQ-UHFFFAOYSA-N 320.348 2.755 0 1 DFAF O=C(c1ccc(Cl)cc1)n1c(O)cn(-c2ccccc2)c1=O 169715259 DJVODPFHGRCVFE-UHFFFAOYSA-N 314.728 2.687 0 1 DFAF NC(=O)c1cccc2c(NCC3=CC(Cl)=CCC3)ncnc12 167957864 JPUOKUGRWCCCOL-UHFFFAOYSA-N 314.776 2.984 0 1 DFAF CN(C)c1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1 1857590625 MFZLMACKJGFEJM-NVNXTCNLSA-N 324.409 2.953 0 1 DFAF Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(Cl)cc1)C2 3814879 MCNPVOLBYMVRLQ-VIFPVBQESA-N 303.797 2.511 0 1 DFAF CC(C)N1CC2CN(C(C)C)CC(C1)C21SCCS1 26576517 GISJBJSHDIJKGL-UHFFFAOYSA-N 300.537 2.843 0 1 DFAF CCCCC[C@@H](O)[C@@H](O)C=Cc1ccc(Cl)c(O)c1CO 2356601460 WNTGSPJOBDCBEX-CABCVRRESA-N 314.809 2.853 0 1 DFAF CN1CCN([C@H](CNCCc2ccccc2)c2ccccc2)CC1 28522964 IHMZKWJAQFLEFM-OAQYLSRUSA-N 323.484 2.807 0 1 DFAF COc1cc2c(cc1O)CCN1Cc3cc4c(cc3C=C21)OCO4 2356839411 LUFMUHUICRIKLL-UHFFFAOYSA-N 323.348 2.999 0 1 DFAF CCCC[C@@H](O)Cn1cc(CN(C)CCc2ccccc2)nn1 73389757 OUAIDVCTSVYWQG-GOSISDBHSA-N 316.449 2.504 0 1 DFAF COc1c(C)c(OCC=C(C)C)cc(COC(C)=O)c1CO 13378132 MTNXLLNYTIFWPZ-UHFFFAOYSA-N 308.374 2.904 0 1 DFAF biogenic CNCCc1c(Br)ccc(OC)c1Br 13407403 OHOCUITVXVDVCD-UHFFFAOYSA-N 323.028 2.982 0 1 DFAF biogenic Cc1ccc([C@H](C)NC2=NC(=O)[C@@](C)(C(C)(C)O)S2)cc1 40834830 HGSBDCITWIZCAS-ZBEGNZNMSA-N 306.431 2.805 0 1 DFAF CN1[C@@H]2Cc3c([nH]c4ccccc34)[C@H]1Cc1c(CCO)cncc12 238749077 RJZJBLFFNQBANN-RTBURBONSA-N 319.408 2.924 0 1 DFAF Cn1c(=O)n(CCCN2Cc3ccccc3C2)c2ccccc21 299864789 MVAHYEUFIIXWRQ-UHFFFAOYSA-N 307.397 2.746 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)OCC(C)C)[C@@H](C2)C3=O 587441969 NBKXCBPNODCZMV-UGSOOPFHSA-N 318.369 2.791 0 1 DFAF O=C(O)c1cc(O)n(-c2ccc(O)c(-c3ccccc3)c2)c1O 587927878 ZGQKELGLQQVWLT-UHFFFAOYSA-N 311.293 2.959 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cncnc2[nH]1 586915316 CPRMYIQFYZYGDN-SJKOYZFVSA-N 308.341 2.569 0 1 DFAF CN(C)C(=O)Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587197099 ITMLBIUGVNTHQX-UHFFFAOYSA-N 321.686 2.746 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CCN(C)C(C)C)[C@@H](C2)C3=O 587429662 QRLVLLVCCYDIFT-KSSFIOAISA-N 303.402 2.932 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 586890439 JKNMNVFDQJIFFY-INIZCTEOSA-N 324.315 2.675 0 1 DFAF COc1ccc([C@@H]2c3nn(C)cc3CCN2C)c(OC)c1Cl 963956101 UUSXHEOYBRLBNL-OAHLLOKOSA-N 321.808 2.668 0 1 DFAF CC(C)c1ccn2[nH]cnc(=N[C@H]3CC[C@H](N(C)C)CC3)c12 1857774817 WSUFEGCKVBZGGJ-HDJSIYSDSA-N 301.438 2.559 0 1 DFAF CC(C)[C@@H](CC1CCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 1857745286 YGOQOWGZZGOJOP-QZTJIDSGSA-N 316.445 2.738 0 1 DFAF O=S(=O)(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 1649577 UXAOKZIATKFSSX-UHFFFAOYSA-N 320.801 2.523 0 1 DFAF Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1 3819905 LRVWWMYFXPCSOS-UHFFFAOYSA-N 308.370 2.736 0 1 DFAF Cc1cccc2c1nc1n2[C@H](CNCc2cccnc2)COC1 2356360428 GBYRMIMWVIFAJH-OAHLLOKOSA-N 308.385 2.601 0 1 DFAF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](NC(=O)C4CC4)CC3)c12 1911571670 NHAKKWRQOVNJQT-UMSPYCQHSA-N 314.389 2.524 0 1 DFAF C[C@H](C(=O)NCc1ccco1)n1sc2ccccc2c1=O 6799893 VALUTBVTOWKUMX-SNVBAGLBSA-N 302.355 2.533 0 1 DFAF O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1C1CCC1 58583103 FNVZHBIISXOKGX-AWEZNQCLSA-N 324.783 2.639 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1c[nH]c2ccccc12 101505218 UFZVAYIFBCSKIP-MRPLLJTBSA-N 324.344 2.656 0 1 DFAF CC(C)CCN(Cc1ccccn1)[C@H](CC(=O)O)c1cnc[nH]1 28138052 JMQYNTAGWCAJGB-MRXNPFEDSA-N 316.405 2.869 0 1 DFAF COc1cc(N2CCC[C@H](NC(=O)C3CC3)C2)ccc1Cl 66166834 TUUGPJBZPMPVKP-LBPRGKRZSA-N 308.809 2.844 0 1 DFAF COC(=O)C=CC=C[C@H](O)CC=CCCC[C@H](C)OC(C)=O 2356444051 IHWLIPULVCVMGO-GOEBONIOSA-N 310.390 2.701 0 1 DFAF Oc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1 73293815 ZBAFTFGHRVBTKV-UHFFFAOYSA-N 309.373 2.902 0 1 DFAF O=C1NC(=O)/C(=C/c2ccc(-c3ccc4c(c3)OCO4)o2)S1 35995255 OBARDFKYNXOLOA-MLPAPPSSSA-N 315.306 2.999 0 1 DFAF COc1ccc(-c2cccc3nc(N(C)C(=O)C4CC4)nn23)cc1 299821818 MHZQSFYEHHVFDN-UHFFFAOYSA-N 322.368 2.778 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(C4CC4)nc1)[C@@H](C2)C3=O 587436583 RQNJNRZMPQMPDH-GUYCJALGSA-N 308.337 2.851 0 1 DFAF Cc1ncc(-c2nc3cc(N)ncc3[nH]2)c(C)c1Br 586979167 INLPWFIDORPZFM-UHFFFAOYSA-N 318.178 2.981 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@H]2c1c(N)ccnc1F 963257114 HIVRURHCHHQPIH-CQSZACIVSA-N 307.756 2.700 0 1 DFAF CCOC(=O)c1c(C(C)C)oc2nccc(N3CCOCC3)c12 1857552176 LEYKIQLOQNUTII-UHFFFAOYSA-N 318.373 2.965 0 1 DFAF Cc1ccc(/C=C/S(=O)(=O)NC(=O)c2cccs2)cc1 1857648599 QVJTUGUWSHEMRV-CSKARUKUSA-N 307.396 2.787 0 1 DFAF O=C(CCCc1ccccc1)C(=O)NCCc1ccc(O)cc1 1911582877 DZEREMODNOBBQN-UHFFFAOYSA-N 311.381 2.643 0 1 DFAF O=C1CC(=O)N([C@@H]2CCc3ccccc32)C(=O)N1C1CCCC1 101678094 KLTKEDUORSJFDN-OAHLLOKOSA-N 312.369 2.797 0 1 DFAF CC1(C)CN2C(=O)c3ccccc3[C@](O)(c3ccc(F)cc3)C2=N1 27083502 QLQOCQMLCKPWSR-LJQANCHMSA-N 324.355 2.708 0 1 DFAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1cccc2ccccc12 64539288 DGCDMTSCHBCWDX-QKPAOTATSA-N 311.337 2.657 0 1 DFAF Cc1cccc2nc(CCc3nc(-c4cncs4)cn3C)nn12 117857639 ZGEOBDSDNCCFJQ-UHFFFAOYSA-N 324.413 2.680 0 1 DFAF O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(c2nnco2)CC1 43071450 QYMLHNYPNZUQCL-HUUCEWRRSA-N 312.373 2.515 0 1 DFAF N#Cc1ccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)cc1 149151187 VUECMVWDRZENTP-UHFFFAOYSA-N 323.327 2.543 0 1 DFAF C/C=C1/[C@@H]2CCN3CC[C@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 238738057 BJAFGFIFFFKGKA-TYVINURASA-N 322.408 2.831 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1CC[C@@H]2O 238735818 FOISOSPAXRXEBA-XRBJUCBZSA-N 306.446 2.930 0 1 DFAF COC(=O)CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1 473133770 DMTGZBZEVHRGNT-QGZVFWFLSA-N 310.353 2.816 0 1 DFAF CCc1nnn(Cc2cc(Cl)cc(Cl)c2)c1CCO 653889550 MONHBIISAKBDRD-UHFFFAOYSA-N 300.189 2.730 0 1 DFAF Brc1n[nH]c2ccc(-c3nc4ncc[nH]c-4n3)cc12 587006190 AFKJBFLDZAPJLF-UHFFFAOYSA-N 315.134 2.610 0 1 DFAF COc1ccc(C)cc1NCCCc1nc2ccnc(N)c2[nH]1 587229412 XJULPFREAHCOKD-UHFFFAOYSA-N 311.389 2.902 0 1 DFAF Nc1ccc2oc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2c1 587252731 KRNIZKLZSIKMGT-UHFFFAOYSA-N 317.312 2.534 0 1 DFAF COC(=O)CSC[C@@]1(C)c2c(F)cccc2C[C@@H]2CCCN21 963098576 IMYSYODIIJCLBP-GUYCJALGSA-N 323.433 2.968 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCC(=O)NC1(C)C)N(C(C)C)CC2 962088335 GRVMCVQKBYKLIE-LJQANCHMSA-N 316.445 2.846 0 1 DFAF CN(C[C@@H]1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)cc1 5849873 WNAGMBIEXCPQDC-SNVBAGLBSA-N 317.824 2.536 0 1 DFAF COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1 5997447 JABTZFPCSIXMOO-UHFFFAOYSA-N 320.776 2.958 0 1 DFAF Nc1ccc(-c2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1 13677184 DORUPSVKQXGAEW-UHFFFAOYSA-N 322.364 2.879 0 1 DFAF C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C(C)=C\C)C[C@H]1N2C 201158105 MJJVORBCNQQRMU-XOGSXCRJSA-N 321.417 2.609 0 1 DFAF CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1 1857647965 HLPZIBGYIXVOLZ-UHFFFAOYSA-N 300.406 2.831 0 1 DFAF CC(C)(C)c1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1 28465484 SPXQEKLVZNZDDC-ZDUSSCGKSA-N 324.398 2.828 0 1 DFAF O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1 3955877 DBUVJNNGTSWEQJ-IBGZPJMESA-N 322.412 2.609 0 1 DFAF C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)[C@@H]3O 104377162 SSTASBUCOHAYRJ-AFACMFCHSA-N 318.457 2.787 0 1 DFAF in-man O=C1CC(=O)N(C2CCCC2)C(=O)N1CCCc1ccccc1 101678070 IWIDIGPEACEUGY-UHFFFAOYSA-N 314.385 2.743 0 1 DFAF COC(=O)Cc1c(C)nc2c(OCc3ccccc3)cccn12 28003043 WMRHFRNOYOUVEW-UHFFFAOYSA-N 310.353 2.937 0 1 DFAF CC(C)CCCn1cnc([C@H](Cc2ccc(N)nc2)C(=O)O)c1 26271040 UFHFBHSKTSVCMN-AWEZNQCLSA-N 316.405 2.707 0 1 DFAF O=C1OCC(OCCN2CCCCC2)=C1c1ccc(F)c(F)c1 72173492 DYXYJJMFHHJAPB-UHFFFAOYSA-N 323.339 2.735 0 1 DFAF O=C(O)c1ccc2c3c1C(=O)N(Cc1ccccc1)[C@@]3(O)CCC2 40939249 KSEFYZMFTASHCA-LJQANCHMSA-N 323.348 2.522 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@H]1CN(Cc2ccccc2)CCN1 40847103 FUGOUXNOEAVPOM-GOSISDBHSA-N 323.440 2.716 0 1 DFAF COc1cc2c(cc1OC)-c1c(-c3cncn3C)ncn1CC2 84619003 GMANNZKPZCMVLB-UHFFFAOYSA-N 310.357 2.524 0 1 DFAF FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 45393384 NIUCDCBDSIYVDG-UHFFFAOYSA-N 309.291 2.999 0 1 DFAF Nc1ncnc2nc(-c3ccc(-c4nccs4)s3)[nH]c12 587023698 OXTWVKXVHBEUGS-UHFFFAOYSA-N 300.372 2.787 0 1 DFAF COc1ccc2c(c1N)[C@@]1(CC2)CC(=O)c2cc(C)cc(N)c2O1 587389501 KWQYSXKVIRVTFQ-LJQANCHMSA-N 324.380 2.975 0 1 DFAF COc1cc(C)ccc1OCc1nc2nc(Cl)c[nH]c-2n1 587563946 KOTLFUFZLXXMQW-UHFFFAOYSA-N 304.737 2.854 0 1 DFAF C[C@@H]1C(=O)[C@@]2(C=CN1C)CC(=O)c1ccc3c(c1O2)CCCC3 587517484 OBMJZJRWWLPEPO-CWTRNNRKSA-N 311.381 2.686 0 1 DFAF Fc1cnc2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1 587076430 SMGFAEFASBARCX-UHFFFAOYSA-N 314.711 2.998 0 1 DFAF CC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1 587605773 AUPCDXWQDNCTHT-RHSMWYFYSA-N 312.321 2.759 0 1 DFAF O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2ccccn2)C1 13593879 KISURFKHBLBUOY-OAHLLOKOSA-N 324.380 2.905 0 3 DFAF C[C@H](NC1=NS(=O)(=O)c2cc(Cl)ccc2N1)C(C)(C)C 13604141 CHQCUCBETBYQQT-QMMMGPOBSA-N 315.826 2.834 0 1 DFAF CCOC(=O)C1=C(C)c2ccccc2O[C@@]1(C)C(=O)OCC 13813752 RAAVMYILIVDPGO-QGZVFWFLSA-N 304.342 2.737 0 3 DFAF COc1cc(O)c2c(c1)O[C@@H](c1cccc(O)c1OC)CC2=O 14728041 SFYHUOCTRYJKKC-CQSZACIVSA-N 316.309 2.822 0 1 DFAF biogenic C[C@@H]1C/C=C\CC/C=C/[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169289575 DRIZFYXNZQASTN-KWCFLODUSA-N 318.369 2.843 0 1 DFAF O[C@]1(c2ccccc2C(F)(F)F)CN2CCCC[C@@H]2CO1 169315918 OKYLTVIDYITAPF-BXUZGUMPSA-N 301.308 2.735 0 1 DFAF COC(=O)c1c(C)noc1NC(=O)C12CC3CC(CC(C3)C1)C2 1857570246 OXGDUSYWXMSBBN-UHFFFAOYSA-N 318.373 2.925 0 1 DFAF Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520757 TWBXWLOPKNXPRJ-UHFFFAOYSA-N 316.332 2.533 0 1 DFAF Cc1ccc2c(c1)/C(=C(\O)Nc1ccccc1)C(=O)N(C)C2=O 101381919 JYRILMJGHYJLBC-FOCLMDBBSA-N 308.337 2.946 0 1 DFAF O=C([C@H]1CCCN1C(=O)CC1=Cc2ccccc2C1)N1CCCC1 26181915 TYRZPUUPVSBDEN-GOSISDBHSA-N 324.424 2.630 0 1 DFAF CCN(CC)CCNC(=O)c1nc2cccc3cccc([nH]1)c32 26185022 RTVKPIPWTDHAGL-UHFFFAOYSA-N 310.401 2.788 0 1 DFAF O=C1OC(=C2C(=O)Oc3ccccc32)C(O)=C1c1ccccc1 2356484647 CGRCGRBHNKRILW-UHFFFAOYSA-N 306.273 2.843 0 1 DFAF COC(=O)C=C[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(O)[C@@H]2C1 2356516571 BWEZAELZEOOOJT-DMHIMHRUSA-N 324.417 2.615 0 1 DFAF COC(=O)C[C@@]1(Cl)C(=O)Nc2c(Cl)cc(Cl)cc21 13430813 FVWCIVLAVOYSBX-NSHDSACASA-N 308.548 2.943 0 1 DFAF biogenic CCCSc1nc(N)c(N(CCC)CCC)c(=O)n1CC 73169546 FGUYLZRSRFSFIW-UHFFFAOYSA-N 312.483 2.974 0 1 DFAF O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21 40846035 IOCFSLNXNXVRSR-UHFFFAOYSA-N 322.364 2.840 0 1 DFAF Cc1cc2c(cc1Cl)SC1=NC[C@@H](C)CN1S2(=O)=O 40575496 KEWFFLLCUJJXHK-SSDOTTSWSA-N 316.835 2.751 0 1 DFAF CCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1 82157746 HDDJWSOUEOKVKX-UHFFFAOYSA-N 323.352 2.713 0 1 DFAF COc1c(O)cc2c3c1C1(CCC(=O)CC1)C[C@@H]3N(C)CC2 238738545 NDYWPRWPMGSKKZ-ZDUSSCGKSA-N 301.386 2.714 0 1 DFAF Cc1c(O)c(C=O)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 146001501 VRTBAPZJMJAHOL-ZDUSSCGKSA-N 314.293 2.631 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(c3ccncc3)CC1)O2 587394933 KDPAGHGZEQBNFJ-UHFFFAOYSA-N 323.396 2.977 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc4ccccn14)[C@@H](C2)C3=O 587436097 LTXQWMHRSSVNBQ-SGTLLEGYSA-N 306.321 2.832 0 1 DFAF Cn1nnc(-c2nc3ccc4ncccc4c3[nH]2)c1C(F)F 587129334 WVQUXZXFRDPHEW-UHFFFAOYSA-N 300.272 2.844 0 1 DFAF COC(=O)c1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cn1 587252874 QXWXNGQHISPCDL-UHFFFAOYSA-N 308.297 2.740 0 1 DFAF C[C@H](F)[C@H](N)c1nc2c(Cl)c(Br)cnc2[nH]1 587126375 XCURZNDYLSJRQQ-DZSWIPIPSA-N 307.554 2.732 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(C(=O)OCCC(C)C)[C@@H](C2)C3=O 587441271 JQPGQIBPGIZGQR-UGSOOPFHSA-N 318.369 2.791 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(C)c1Cl)O2 587378410 BZQSDFHHZKIHMS-GFCCVEGCSA-N 305.765 2.979 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1csc(N)n1 963609583 NPGCJZGXNYWZIE-JDNHERCYSA-N 319.430 2.540 0 1 DFAF COc1cccc(N2C(=O)O[C@H](c3ccc(F)cc3)[C@@H]2O)c1 1772572304 UMKKXTHFATVFEA-CABCVRRESA-N 303.289 2.851 0 1 DFAF COC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@H]1OC 15121598 FBIOTKKGJNFUMI-QGZVFWFLSA-N 314.293 2.699 0 1 DFAF biogenic CC(C)CC(=N)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)O 169685922 PUCLBXYCGPUOHC-CYBMUJFWSA-N 313.334 2.518 0 1 DFAF O=c1cc2n(cc1O)CCN(Cc1ccccc1C(F)(F)F)C2 1857602382 JBRCWPPLLMSMCA-UHFFFAOYSA-N 324.302 2.589 0 1 DFAF CC(=O)[C@@H](C)C=C(C)CC[C@H](O)Cc1cc(O)c(C)c(=O)o1 2356348928 LZKCMVGTLBRSAM-FZMZJTMJSA-N 308.374 2.509 0 1 DFAF CC(C)(C)n1nc(-c2ccc3ncccc3c2)c(C(N)=O)c1N 103252548 JNBXMTQTWHSSKF-UHFFFAOYSA-N 309.373 2.534 0 1 DFAF CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1OC 27997976 GOJABVAXTKCSPN-UHFFFAOYSA-N 306.387 2.542 0 1 DFAF N[C@H]1CN(c2ccccn2)CC[C@@H]1c1cc(F)c(F)cc1F 28707298 SQKXYPVTOBWGHC-BMIGLBTASA-N 307.319 2.820 0 1 DFAF C[C@]1(C(F)(F)F)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O 28823993 ZNKDCFOGYMXTMF-TYISWHKHSA-N 316.323 2.635 0 1 DFAF CC(C)C1=C[C@@H]2[C@@H](CC[C@@]2(C)O)C(=CS(=O)(=O)O)CC1 2356556511 DGQQFMFGQBQZSD-RRFJBIMHSA-N 300.420 2.912 0 1 DFAF COC[C@H](C)C[C@@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243216 SZNKWUZRWDXZNK-ACJLOTCBSA-N 302.418 2.805 0 1 DFAF CCc1nn(CCO)c(N)c1Cc1cc(Cl)cc(Cl)c1 34041400 PVTLHEDJBRAJDT-UHFFFAOYSA-N 314.216 2.918 0 1 DFAF CC(C)(C)c1ccc(CSc2nc(N)c(N)c(=O)[nH]2)cc1 73240366 ZINFNRGJJJVLQZ-UHFFFAOYSA-N 304.419 2.524 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(=O)[C@@H]2O 254047377 QHSZSKZLCCRGLJ-DOVRXNIJSA-N 306.446 2.930 0 3 DFAF Cc1ccc(CN2CC[C@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)o1 299842945 KUHLOBNREZYWCG-JQHSSLGASA-N 304.434 2.521 0 1 DFAF COc1cc2nc(=S)n(-c3cccnc3)c(O)c2cc1OC 299814005 DKCKSBDHADMDLD-UHFFFAOYSA-N 315.354 2.873 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN(C)[C@@H]4CCC[C@H]41)[C@@H](C2)C3=O 587436241 OWCNBOSIJMIMNB-GJRWTSMGSA-N 313.397 2.686 0 1 DFAF N[C@]1(c2nc3ccc(OCc4ccccc4)cc3[nH]2)CCOC1 587248487 RAXDJIHAAXOODA-GOSISDBHSA-N 309.369 2.716 0 1 DFAF COc1nccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587035862 VBDFMUITCABZCV-LLVKDONJSA-N 301.371 2.885 0 1 DFAF Cn1cc(-c2ncc(-c3nc4cc5cn[nH]c5cc4[nH]3)s2)cn1 587021650 NKNWXNOXBNXWOC-UHFFFAOYSA-N 321.369 2.963 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H](c3cccnc3Cl)c3cccc1c32 963017618 DAUVRRYRSKBGFA-QLJPJBMISA-N 313.788 2.878 0 1 DFAF Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(Cl)cc1)C2 5974141 MCNPVOLBYMVRLQ-SECBINFHSA-N 303.797 2.511 0 1 DFAF CCCc1cc(C(C)=O)c(O)cc1OCCCCNC(C)=O 13650581 PBNQKTVAIULUCN-UHFFFAOYSA-N 307.390 2.842 0 1 DFAF Cc1nc2c(c3c1[nH]c1ccccc13)CN(CCN(C)C)C2=O 14945860 AWMJXZAMADBKLJ-UHFFFAOYSA-N 308.385 2.542 0 1 DFAF Cn1c2cc(-c3ccc(NC=O)cc3)ccc2c2ncnc(N)c21 203693661 PRSJIAVGJIJEJL-UHFFFAOYSA-N 317.352 2.939 0 1 DFAF COc1ccccc1Oc1ccnc2sc(C(N)=O)c(N)c12 1857568448 WLPXQNANJAXRQQ-UHFFFAOYSA-N 315.354 2.778 0 1 DFAF CCOC(=O)c1[nH]cc2nc3ccc(OC)cc3c-2c1COC 100648846 KKWDMTXJUXKNOU-UHFFFAOYSA-N 314.341 2.999 0 1 DFAF COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N 8581993 ZTQOHJNXDAUMOA-UHFFFAOYSA-N 324.388 2.781 0 1 DFAF COc1ccc(C/N=c2/c(-c3ccc(C)cc3)c(O)c2=O)cc1 103535601 NQKJVWIEJAPQLH-JZJYNLBNSA-N 307.349 2.713 0 1 DFAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Oc2ccccc2)cc1 28647723 JTQPXXKJUZCLKU-SFHVURJKSA-N 321.380 2.884 0 1 DFAF CC[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@@H]1C=CCCN1 27187222 HXSNICNYKHQFIP-KBPBESRZSA-N 319.401 2.862 0 1 DFAF Cc1ccc(CN2CCC(CCn3cccn3)CC2)c(O)n1 20999186 KQYUSFYUYHEURS-UHFFFAOYSA-N 300.406 2.594 0 1 DFAF COc1ccc(CNC(=O)c2ccc3cccnc3c2O)cc1 40584408 NOMODOYJJNGELG-UHFFFAOYSA-N 308.337 2.879 0 1 DFAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl 40829429 OPZIFOOJYWJNSE-DLBZAZTESA-N 303.789 2.967 0 1 DFAF N[C@]1(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)CCOC1 587246590 HMPCLQKWMGRJQN-LLVKDONJSA-N 305.687 2.809 0 1 DFAF Oc1cccc2c1OCC(c1nc3nc(Cl)ncc3[nH]1)=C2 586907128 DMQONFRCCSFTFX-UHFFFAOYSA-N 300.705 2.645 0 1 DFAF CSc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966467 FCQIPMJVPHLMQJ-UHFFFAOYSA-N 320.399 2.778 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cnc(C)nc1C)[C@@H](C2)C3=O 587436551 QWVOVKRXVFVYRE-SCLBCKFNSA-N 310.353 2.765 0 1 DFAF CC[C@@]1(c2ncnn2C)CC(=O)c2ccc3c(c2O1)CCCC3 587517457 NLXGRBJQUGUVIN-SFHVURJKSA-N 311.385 2.965 0 1 DFAF COC(=O)[C@@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442304 JRWKDXKNSZJDLD-AJAPIDPKSA-N 316.353 2.545 0 1 DFAF Oc1nc(O)c2ccc(-c3cccc(-n4cccc4)c3)nc2n1 587556535 AZSLQDSTASSIOW-UHFFFAOYSA-N 304.309 2.894 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](C(=O)O)CC1)[C@@H](C2)C3=O 587453286 XYAYAYJQWVCDRI-SBOFIZKASA-N 316.353 2.846 0 1 DFAF CCn1ncc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1C 963608384 KWWCMXDNVYMAAF-BBATYDOGSA-N 315.417 2.852 0 1 DFAF CC(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccccc21 13735022 KXDVFCLARFGJEV-UHFFFAOYSA-N 313.357 2.694 0 1 DFAF CC1=C/C(=C/CCCNCCC/C=C2/C=C(C)C(=O)O2)OC1=O 14636785 UFHQEIRNGIAWOB-DUGOVBPYSA-N 317.385 2.910 0 1 DFAF endogenous,in-man O=C1NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]2C[C@@H]12 168854179 ZESFDYAOVCZMFJ-QWHCGFSZSA-N 303.321 2.965 0 1 DFAF COc1ccc2c3c1O[C@H]1C[C@H](OC)C=C[C@@]31CCN(C)C2 200237676 HPOIPOPJGBKXIR-XUWXXGDYSA-N 301.386 2.504 0 1 DFAF COCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1 6727637 AYXMBVDMLXLXCK-UHFFFAOYSA-N 316.382 2.834 0 1 DFAF C[C@H](SC(=O)c1cccs1)C(=O)N[C@@H]1CCSC1 27078265 ORBIFTIJRYHNSS-DTWKUNHWSA-N 301.458 2.632 0 1 DFAF CCCn1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc21 28357841 UWBFTQAECJJIIO-UHFFFAOYSA-N 312.373 2.904 0 1 DFAF N[C@H](c1ccc(F)c(F)c1)c1nc(-c2cncnc2)cs1 61925720 OTJQKIYCNTYXLO-CYBMUJFWSA-N 304.325 2.926 0 3 DFAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C[C@H]4CC[C@@]3(CC[C@@H]12)C(=O)[C@H]4O 2356596846 QSZGCWBXURYWIN-FOXRCJPGSA-N 306.446 2.930 0 1 DFAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC)[C@@H](C1)N2C 2356755725 MJJVORBCNQQRMU-JONQDZQNSA-N 321.417 2.609 0 1 DFAF COCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc12 35190779 JBKLCCISUVXZPX-UHFFFAOYSA-N 321.808 2.795 0 1 DFAF O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3 73224736 HKCRMSMUMPAIPI-UHFFFAOYSA-N 313.378 2.911 0 1 DFAF CCCOc1nc2ccc(OC)nc2n2c(CC)nc(C)c12 49792530 QGUUMNJEMZDEGS-UHFFFAOYSA-N 300.362 2.946 0 1 DFAF CCCCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 40651485 LLVVYUSZQNRGKM-VQHVLOKHSA-N 302.200 2.739 0 1 DFAF COc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1 82155099 BVLDTQOJHAZUMB-UHFFFAOYSA-N 324.336 2.738 0 1 DFAF CC(C)(C)[C@H]1CC(=O)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 45195516 LZEOXRIMCHKIDG-ILXRZTDVSA-N 305.418 2.946 0 1 DFAF COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)nc3N2)c(OC)c1 40896324 WMMMTMGSSOMMQV-HNNXBMFYSA-N 313.357 2.570 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCOc4ccc(O)cc41)[C@@H](C2)C3=O 587450259 FGKRBCWFXQETIX-IFXJQAMLSA-N 324.332 2.826 0 1 DFAF COC(=O)c1csc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587412604 JNQMTTCXAPXLHL-GFCCVEGCSA-N 318.354 2.527 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H]3C(=O)O 586991333 TXOUZBCXTAZEGK-SNVBAGLBSA-N 317.300 2.876 0 1 DFAF COc1ccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2n1 587070561 PTKASVWLBBDFKC-LLVKDONJSA-N 316.792 2.905 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587233910 BUXLTNUFPYWHJA-NKWVEPMBSA-N 301.243 2.570 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1CC(=O)O 587862757 HRCAQYANJIZLGC-UHFFFAOYSA-N 300.236 2.662 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 586888825 CYOJJYDHIQGFPY-NSHDSACASA-N 309.247 2.764 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H]3CO 586990998 JSWYKAAKSJOCOR-SECBINFHSA-N 303.317 2.784 0 1 DFAF COc1nccc2[nH]c(-c3cccc(OCC(F)F)n3)nc12 587125085 QVWRRJIHSGPXNP-UHFFFAOYSA-N 306.272 2.672 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C=O)cc(C=O)c1)O2 587403980 BUCXNDJMMDSVCL-QGZVFWFLSA-N 309.321 2.909 0 1 DFAF CCCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O 5973694 ZTTFXJJRPYVIDP-UHFFFAOYSA-N 320.414 2.770 0 1 DFAF CCCCOc1cc(N)nc(N)c1C(=O)c1c(F)cccc1F 14945663 PBOMECATNUOKSF-UHFFFAOYSA-N 321.327 2.934 0 1 DFAF Cn1nc(-c2ccccc2)cc1[C@H]1COC2(CCOCC2)O1 1857614548 ITWJKJAFTSBXPP-MRXNPFEDSA-N 300.358 2.682 0 1 DFAF CCc1nnc(-n2c(C)nc3cc(Cl)ccc3c2=O)s1 1658261 XQYXBFXXUYLVNC-UHFFFAOYSA-N 306.778 2.761 0 1 DFAF C[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)N1CCOCC1 23180825 CUWYYTZWBWMQCD-TZMCWYRMSA-N 310.463 2.672 0 3 DFAF O=C1NN=C(c2c[nH]c3ccccc23)C[C@@H]1NCc1ccccc1 38159851 XRBKJTOJCKAIQN-SFHVURJKSA-N 318.380 2.550 0 1 DFAF C[C@H]1C[C@H](C)CN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 34020214 IVGIWHMVIYRGBH-QWRGUYRKSA-N 323.400 2.692 0 1 DFAF Cc1ccc([C@@](O)(C(=O)OC(C)C)[C@H](O)c2ccccc2)cc1 95600280 YSWLRUMROQBDEN-MJGOQNOKSA-N 314.381 2.868 0 3 DFAF Cn1ccc(=O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1 144313499 PHIMECRTSAAERH-UHFFFAOYSA-N 319.364 2.949 0 1 DFAF CS[C@@H]1NC(=O)[C@H]2[C@H](N1)c1ccccc1CC21CCCC1 618016609 LFCPVFZPDWNTAE-FMKPAKJESA-N 302.443 2.826 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1ncc(F)cn1)CC2=O 587471255 KIRONPQDXQKCCI-AWEZNQCLSA-N 302.305 2.980 0 1 DFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N)c2cn1)c1cccc(F)c1 1772628609 QGOOJFBFHAHUNI-MRVPVSSYSA-N 314.324 2.562 0 1 DFAF CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)nc2ccncc21 13824867 FTBQDRZSWZLPJS-UHFFFAOYSA-N 314.776 2.840 0 1 DFAF Nc1nc(N)c2c(CNc3cccc4ccccc34)c[nH]c2n1 13652158 FPSHHFWSBQSORT-UHFFFAOYSA-N 304.357 2.888 0 1 DFAF c1c2c(cc3c1OCO3)-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 14613038 OMIDMWVBRZAVMK-GFCCVEGCSA-N 309.321 2.554 0 1 DFAF endogenous,in-man Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(Cl)n1 203339087 OZGBMXDXXNTZBP-ZDUSSCGKSA-N 318.760 2.989 0 1 DFAF Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CC1)CC3 4635512 STBZIDOIKQNFCQ-ZCNNSNEGSA-N 313.441 2.976 0 1 DFAF CCOC(=O)Cc1csc2nc(-c3ccc(OC)cc3)nn12 103200790 XMNOSMNVRJOUFG-UHFFFAOYSA-N 317.370 2.572 0 1 DFAF O=c1[nH]c(COCCc2ccccc2Cl)nc2ncccc12 58583570 KQUCIKCGSACFBV-UHFFFAOYSA-N 315.760 2.731 0 1 DFAF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)NN)CC1 53313747 PFPCOELFSFWIBV-CJNGLKHVSA-N 313.511 2.771 0 1 DFAF CCN(CCOC)C(=O)c1ccc(C(=O)C(F)(F)F)cc1 28880580 CYNNODJJRNVAOC-UHFFFAOYSA-N 303.280 2.540 0 1 DFAF CC[C@H](C(N)=O)N1C[C@@H](c2ccc(Cl)cc2Cl)CC1=O 34019817 SIINUMCWSCWIFL-QPUJVOFHSA-N 315.200 2.573 0 1 DFAF COc1cccc(NC(=O)[C@@]2(C)CCCN2C(=O)C(C)C)c1 61927621 IRVPIGCSEZJKLO-QGZVFWFLSA-N 304.390 2.671 0 3 DFAF COc1ccc(C[C@H](C)NC[C@@H](O)COc2ccccc2)cc1 40939191 XNWYZGGTEDTUGE-DOTOQJQBSA-N 315.413 2.656 0 1 DFAF COc1cc(OC)c2c(c1Br)CC(C)(C)NC2 40980616 MESWOJZBDQPALW-UHFFFAOYSA-N 300.196 2.891 0 1 DFAF COc1ccc(C=O)cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587787656 WUEKVQKSUCNGPM-UHFFFAOYSA-N 321.336 2.936 0 1 DFAF O[C@H](c1nc2cc(Cl)c(Cl)nc2[nH]1)C1CCOCC1 586912761 GLWZYMWFWCCGGZ-VIFPVBQESA-N 302.161 2.725 0 1 DFAF O=C(NCCc1nc2cccc(O)c2[nH]1)OCc1ccccc1 587228350 OZHFXHXKJBZGNA-UHFFFAOYSA-N 311.341 2.737 0 1 DFAF Cn1cc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)F)cn1 587638100 UDABYXIRCQKCSD-UHFFFAOYSA-N 319.267 2.714 0 1 DFAF COC(=O)[C@]1(C(F)(F)F)c2c(F)cccc2C[C@@H]2CCCN21 963111804 RMIPAGDNLHCCSU-HZMBPMFUSA-N 317.282 2.777 0 1 DFAF O[C@@H]1CC[C@H](CNCc2ccc(Cl)c(Cl)c2)C[C@H]1O 1857756029 OWWHPKPPINITFS-ZLKJLUDKSA-N 304.217 2.605 0 1 DFAF O=C(Nc1cnoc1)c1cn2cc(-c3ccccn3)ccc2n1 116963982 NZLDGMWLGOUOQE-UHFFFAOYSA-N 305.297 2.637 0 1 DFAF CSc1cccc(N2CCN(Cc3nc[nH]c3C)C2=O)c1 18500 GWVJQJAYEQHDBR-UHFFFAOYSA-N 302.403 2.882 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2C=C[C@H]1C2 100654137 JWPLOWRXWAAKTQ-PCBIJLKTSA-N 314.385 2.735 0 1 DFAF C/C=C(/C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 103167385 FWMXXJHMPXUGOW-MBXJOHMKSA-N 300.097 2.578 0 1 DFAF COc1cc(F)ccc1-c1cncc(CNC[C@@H]2CCCO2)n1 71341181 CEASKHRUQMAIIZ-AWEZNQCLSA-N 317.364 2.560 0 1 DFAF COc1cc2c(cc1O)CN1CCC3=CC[C@H](OC)C[C@@]31C2 13405258 NSHUSMDHCCJJBM-YJBOKZPZSA-N 301.386 2.637 0 1 DFAF biogenic COC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084011 ADJSEPYXTNVMDD-LLVKDONJSA-N 324.336 2.786 0 1 DFAF C/C=C1/CN2CC[C@H]3c4ccccc4N[C@@]34[C@@H]2C[C@@H]1[C@H]4C(=O)OC 238742104 LOOSNRNYCSXHDP-ZLVSHCOQSA-N 324.424 2.778 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2cccc3c2cnn3C)cc1 95560617 GVQOPFJDLGZWOS-UHFFFAOYSA-N 301.371 2.683 0 1 DFAF CN1C(=O)[C@H](c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C 208563577 BIHSKGYQWXRSGG-INIZCTEOSA-N 323.371 2.740 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(CC(=O)O)cc1)[C@@H](C2)C3=O 587450022 LRCKURXBANPNIN-IFXJQAMLSA-N 324.332 2.811 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc(C)cc21 587401599 SVTHUOALKQURFF-SFHVURJKSA-N 308.337 2.698 0 1 DFAF C[C@]1(c2ncc[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586547 CQRXKNUBXUVYEY-KSSFIOAISA-N 322.320 2.992 0 1 DFAF NC(=O)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587085074 YBBNOTRMKNCZKQ-UHFFFAOYSA-N 312.760 2.790 0 1 DFAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nn1C(C)C 962898926 GHFZKYCCDNWLSW-GOEBONIOSA-N 317.364 2.600 0 1 DFAF O=C(O)c1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)[nH]1 963109562 VCKXASPHPALOHU-BLLLJJGKSA-N 300.333 2.962 0 1 DFAF N=C1NC(=N)N(c2cccc(C(F)(F)F)c2)C2(CCCC2)N1 1772612187 RLIFGDSPWHMAHO-UHFFFAOYSA-N 311.311 2.844 0 1 DFAF Cn1c(=O)ccc2cc(NS(=O)(=O)C3CCCCC3)ccc21 1772584562 UMRRBVHBQSIHDB-UHFFFAOYSA-N 320.414 2.613 0 1 DFAF O=C1c2cccc(-c3nc4ccccc4[nH]c3=O)c2[C@H]2CCCN12 13919580 UTZHCLURYBFIGI-OAHLLOKOSA-N 317.348 2.881 0 1 DFAF COc1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1 1492317 XQTRMYUJFYVIMG-UHFFFAOYSA-N 303.383 2.621 0 1 DFAF CCOc1cccc(C2(N3CCNCC3)[C@H]3CC(C)C[C@@H]32)c1 101685226 MJPGIDDVWJVRLS-MJGSYPLASA-N 300.446 2.862 0 1 DFAF CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C 26184088 RVIJQMOQZFCSHL-LRDDRELGSA-N 317.458 2.874 0 1 DFAF C[C@H]1SCCO[C@]1(Cn1cncn1)c1ccc(F)cc1F 26468880 YEBFBMVIHPZFLE-YGRLFVJLSA-N 311.357 2.604 0 1 DFAF O=C(NC1CCCCC1)N1Cc2ccccc2-n2nncc2C1 61942371 FGJIGBMMAICXCC-UHFFFAOYSA-N 311.389 2.625 0 3 DFAF Fc1cccc(-c2nnnn2Cc2cccnc2)c1C(F)(F)F 38248225 JAFJCMSLIIJZDD-UHFFFAOYSA-N 323.253 2.941 0 1 DFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCCCC 82199154 FEKXHJCFOOLACJ-RBBJEVKSSA-N 324.465 2.655 0 1 DFAF C/C=C1/CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 256358186 AGZMFTKKLPHOMT-MXZCQRCESA-N 322.408 2.831 0 1 DFAF CCCCNc1ncc(-c2ccccn2)c(N[C@H]2C[C@H](O)C2)n1 261192943 ZUKWHYJJSUVIEH-JOCQHMNTSA-N 313.405 2.686 0 1 DFAF Nc1c(F)cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1F 587134860 PFHIQWCYQNXYPA-UHFFFAOYSA-N 314.295 2.975 0 1 DFAF Nc1cccc(O)c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587250858 TWIHKRWUSXIURO-UHFFFAOYSA-N 305.240 2.839 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1c[nH]c3ccccc13)O2 587395708 GKSOUQOPTWUCOE-LJQANCHMSA-N 322.364 2.912 0 1 DFAF O=C(O)c1ccccc1/C=C/c1nc2ccc(CCO)cc2[nH]1 586880256 OXDUWMMQVOKJMF-SOFGYWHQSA-N 308.337 2.966 0 1 DFAF Nc1cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1N 587174407 IZBGLUKJZDFKQG-ZDUSSCGKSA-N 324.363 2.590 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C3OCCO3)o1)O2 587407861 FHHQLXKIRGBEFW-HNNXBMFYSA-N 315.325 2.922 0 1 DFAF COC(=O)c1cc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2cn1 586918141 KTDCDEAZLZEWSF-UHFFFAOYSA-N 321.292 2.518 0 1 DFAF c1cc2c(ncn3nnc([C@H]4CC[C@@H](CNC5CC5)CC4)c23)[nH]1 1772621597 CSQBLVASANTWNX-TXEJJXNPSA-N 310.405 2.631 0 1 DFAF COc1cccc(N2C(=O)O[C@H](c3ccc(F)cc3)[C@H]2O)c1 1772572309 UMKKXTHFATVFEA-HUUCEWRRSA-N 303.289 2.851 0 1 DFAF CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)Nc1nccs1 5413870 AWZUGSWVXZSCEM-AAEUAGOBSA-N 321.446 2.756 0 1 DFAF biogenic CCCN1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 2700784 NDSKNSYQFVBUKC-YOEHRIQHSA-N 303.450 2.730 0 1 DFAF O=C(O)CSc1cccc(C(=O)Nc2cccc(O)c2)c1 3015344 UAUIOMFWOIQAJC-UHFFFAOYSA-N 303.339 2.821 0 1 DFAF biogenic OC[C@@H]1CC[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)O1 27329580 LJVLCPAERQVQOL-GWCFXTLKSA-N 322.796 2.719 0 1 DFAF CC(=O)OCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1 72180963 ATHWNELISWSOLZ-UHFFFAOYSA-N 320.370 2.849 0 1 DFAF CC(C)C[C@H]1COc2c(Cl)cccc2S(=O)(=O)N1C 72119590 JZMNVNYCAFQCLW-JTQLQIEISA-N 303.811 2.768 0 1 DFAF Cc1ccc([S@@](=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1 45288854 HXTRVGOLRZLXRO-MHNQQFQPSA-N 300.339 2.548 0 1 DFAF CCCCNC(=O)c1cnc(N(C)CC)nc1-c1ccco1 82142063 JAPQCMUIPULTSR-UHFFFAOYSA-N 302.378 2.723 0 1 DFAF C[C@@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)[C@@H]3O 238739934 LPOXGUVBIVOTBZ-RNAQZQGESA-N 320.473 2.889 0 1 DFAF c1cncc(CN2CC[C@H]3O[C@@H](COCC4CC4)CC[C@@H]32)c1 299843430 RNUPMLPMJBZPTH-FGTMMUONSA-N 302.418 2.630 0 1 DFAF COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2cccc(F)c12 587636748 HHPNHWBAYBOZQX-UHFFFAOYSA-N 302.261 2.626 0 1 DFAF CS(=O)(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587209920 XDBYPTPVVHDPPC-UHFFFAOYSA-N 323.373 2.991 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586900932 LGHVVRZYRWSXOP-JTQLQIEISA-N 304.268 2.513 0 1 DFAF C[C@@]1(c2ncc[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586549 CQRXKNUBXUVYEY-RDTXWAMCSA-N 322.320 2.992 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cc3c(cc2[nH]1)OCO3 587783264 KYMAAEBGMWJLSJ-UHFFFAOYSA-N 310.309 2.674 0 1 DFAF Cc1cc(Br)c2[nH]c(C[C@@H]3COCCO3)nc2c1 586909570 GXVPBHPLGHBQFH-SECBINFHSA-N 311.179 2.592 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](C)Nc2ccccc21 587401557 SHXOBADHIRYUTN-JEOXALJRSA-N 322.364 2.821 0 1 DFAF CCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1 11773952 GMPFXTJPVCKADX-ZDUSSCGKSA-N 302.374 2.767 0 3 DFAF C[C@@H]1CC[C@@H]2CN/C(=C\[N+](=O)[O-])N(Cc3ccc(Cl)nc3)[C@@H]12 169318952 KBVJIUIXNDGSBY-VAKBQRFFSA-N 322.796 2.631 0 1 DFAF C[C@H]1CCCCN1c1nnc(NC(=O)NC2CCCC2)s1 6792147 IOWGZLAYBDJQFG-JTQLQIEISA-N 309.439 2.981 0 1 DFAF COC(=O)Cc1cccc(OCc2nc3ccccc3n2C)c1 26499361 OCXILSSFUHRZTL-UHFFFAOYSA-N 310.353 2.868 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946636 MSVWOZQPSNZAGP-HPLVRFQDSA-N 306.446 2.642 0 1 DFAF O=C1[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1nc2ccccc2s1 64532247 ACEKGKJQZNBEAD-RDBQEKCUSA-N 310.378 2.998 0 1 DFAF CNC[C@@H]1CCC[C@]12C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@@]1(O)C2 2356727155 IOUDAGLGHSEPTG-FKMNWLKXSA-N 307.478 2.704 0 1 DFAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1ccc(N(C)C)cc1 61926249 DPUJRRLETKSUOC-GOSISDBHSA-N 318.417 2.701 0 3 DFAF C/C1=C/CC/C(C)=C/[C@H]2OC(=O)[C@@H](CN3CC[C@H](O)C3)[C@@H]2CC1 214137754 ADEOYAGFYMBCAE-RFMQVRAOSA-N 319.445 2.677 0 1 DFAF CO[C@@H]1C=CC2=CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 14692278 RKCJHMMSHHJAEB-DNVCBOLYSA-N 311.381 2.774 0 1 DFAF biogenic CCCCCc1cc2cc(C(=O)OC)c(=O)[nH]c2c(O)c1OC 72181497 KTBLKVSTAPAASB-UHFFFAOYSA-N 319.357 2.762 0 1 DFAF O[C@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1 40899966 KDBQMSSYBBVJHR-OAHLLOKOSA-N 314.776 2.651 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12 238734534 YDDFOZAWVXGFEN-YRXSUQAFSA-N 306.446 2.930 0 1 DFAF O=C(c1cnc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3C[C@@H]21 96169425 BGOCOIIJHLDYJU-RDJZCZTQSA-N 318.380 2.902 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4nc(N)oc4c1)[C@@H](C2)C3=O 587431887 ICGQDPVVQRYMAD-APPDUMDISA-N 322.320 2.907 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc3nccnc13)O2 587396086 WSABLMUZEPWSFA-CQSZACIVSA-N 306.325 2.622 0 1 DFAF NC(=O)c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587017937 REXDZCNDMUEXAM-UHFFFAOYSA-N 324.365 2.969 0 1 DFAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586907418 AMHLVVYQSHVWKR-SMDDNHRTSA-N 308.403 2.639 0 1 DFAF COC(=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586906385 CIDLUKLJOXTBFU-JTQLQIEISA-N 324.336 2.930 0 1 DFAF COC(=O)c1cccc2nc(CC(=O)OCc3ccccc3)[nH]c12 587782811 QGWRLXQIBNYFPL-UHFFFAOYSA-N 324.336 2.635 0 1 DFAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ncc[nH]c-2n1 587201003 DHRNVSGUHKWQOX-UHFFFAOYSA-N 319.409 2.885 0 1 DFAF C[C@]1(Cl)[C@@H]2CC[C@@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)[C@@H]21 962901869 UKCCHVZYGLIELQ-FDICVXPISA-N 309.768 2.657 0 1 DFAF COc1ccccc1-n1nccc1[C@@H]1NCCc2c(C)ccnc21 963078837 ZNCQEBJDNJRVNK-IBGZPJMESA-N 320.396 2.819 0 1 DFAF CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3ccncc3)cc12 13678285 KSKYADHIJGMLQL-UHFFFAOYSA-N 323.377 2.827 0 1 DFAF NC(=O)c1sc2nccc(Oc3ccccc3F)c2c1N 1857535580 QOSLMRFHJKPDDU-UHFFFAOYSA-N 303.318 2.909 0 1 DFAF CCOC(=O)c1c(NNC2=C(C)N=NC2=O)sc2c1CCC2 1857647897 OKMIBWWEWPXOBF-UHFFFAOYSA-N 320.374 2.554 0 1 DFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@@]3(C)CC[C@@]2(C)C=C1 2356410875 DEXMUHWUAXCBRB-XCZFOBESSA-N 318.457 2.976 0 1 DFAF C[C@]1(CO)CCC[C@@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@H]12 2356378403 JGNPUBAMNFDQHS-ZRNYENFQSA-N 318.457 2.889 0 1 DFAF CNCc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1 58583848 JGWGGEAYCCMUQO-UHFFFAOYSA-N 318.380 2.871 0 1 DFAF COc1ccc(-c2cc(CO)n(C[C@@H](O)c3ccccc3)n2)cc1 66258872 WHPGIALIVMCVJW-LJQANCHMSA-N 324.380 2.785 0 1 DFAF CC1(C)C[C@H](C(=O)NCCCNCc2ccsc2)C(C)(C)N1 40812833 RZPADZMNLDKMFD-CQSZACIVSA-N 323.506 2.511 0 1 DFAF O=C(Nc1ccc(F)cc1)c1c(O)c2cc(F)ccc2[nH]c1=O 95562348 HQGYBBYLXLHGAV-UHFFFAOYSA-N 316.263 2.764 0 1 DFAF Oc1nccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042372 SUAKMDNMDARXGW-CHWSQXEVSA-N 312.398 2.610 0 1 DFAF COc1cnc(-c2nc3cc(CCO)ccc3[nH]2)cc1Cl 587065364 YHRWVPGEVYIHPP-UHFFFAOYSA-N 303.749 2.822 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1nnc(C2CC2)s1 587654220 QDYKXKOJKFYUSF-UHFFFAOYSA-N 304.762 2.768 0 1 DFAF O=[S@@](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)CC1CC1 586961033 ZSHPCHSAXARLKU-GOSISDBHSA-N 304.202 2.923 0 1 DFAF O=C(c1ccc2n[nH]cc2c1)n1ncc2ccc(Cl)cc2c1=O 587655218 XBECZWYBTJKHRZ-UHFFFAOYSA-N 324.727 2.615 0 1 DFAF C[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)N(C)C 587192618 WXSHILDVSQIDKM-ZETCQYMHSA-N 300.175 2.957 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(OC)ncc3[nH]2)cc1 587937551 PFUSDSRRGJQCLT-HWPZZCPQSA-N 313.357 2.812 0 1 DFAF CCc1nn(C)c(OC)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587389567 IHTRDQOFLUHXBD-CQSZACIVSA-N 315.373 2.588 0 1 DFAF O=C(c1nc2ncc[nH]c-2n1)c1c(Cl)ccc(F)c1Cl 587132864 JJWGZZZCJQAROA-UHFFFAOYSA-N 311.103 2.981 0 1 DFAF CCCc1sc(N)nc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587013175 JJFALVLTVXCCOQ-GFCCVEGCSA-N 316.390 2.945 0 1 DFAF COCCc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587414747 VMZUQLPXLDVXIV-CYBMUJFWSA-N 318.398 2.929 0 1 DFAF COc1cnc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1Cl 587065327 XQJLPXMBYWYDHN-UHFFFAOYSA-N 301.737 2.571 0 1 DFAF COc1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2n1 587155469 MCTGLERBIALXBK-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1 1857558342 VXKXYVIOPMTDAL-UHFFFAOYSA-N 304.396 2.588 0 1 DFAF O=C(c1ccc(O)cc1)n1cc2c(=O)oc3ccccc3c2n1 1772616075 QZVNHPRPTMVYAF-UHFFFAOYSA-N 306.277 2.537 0 1 DFAF C[C@@]12C=C[C@@](C)(O1)c1c2c(O)n(-c2ccc3c(c2)OCO3)c1O 169690152 OQHLKRYCNVJSDG-CALCHBBNSA-N 313.309 2.648 0 1 DFAF O=c1[nH]c(O)c(-c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)o1 169727784 YTISMEVEPKYCLE-UHFFFAOYSA-N 320.304 2.849 0 1 DFAF CC[C@@H]1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)OC(=O)[C@@H]1[C@H]32 206072200 KDYHKOBFPGRFTR-FQXDQGRQSA-N 308.374 2.590 0 1 DFAF COc1ccc2cc(C(=O)N[C@H]3CC[C@](C)(O)CC3)cnc2c1 1857609477 SYYSNISMCCWUHQ-PPUGGXLSSA-N 314.385 2.667 0 1 DFAF Cc1n[nH]c2c1[C@@H](c1ccc(Br)cc1)CC(=O)N2 88608 CFZWPQHKKZGYIJ-SNVBAGLBSA-N 306.163 2.955 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13CC(=O)[C@@H](CC[C@H]12)C3 2356381099 AEWXPTPDMUDJQX-SFBLNTQKSA-N 306.446 2.932 0 1 DFAF OC1C[C@@H]2CC[C@@H](C1)N2CC(O)(c1ccccc1)c1ccccc1 104087126 BEYDUVUWXJXYNU-OALUTQOASA-N 323.436 2.910 0 1 DFAF Cc1cccc(C(=O)N[C@H]2CCN3[C@H](C)CCC[C@@H]3C2)c1O 26283170 JDQXYQZAZACYBE-QLFBSQMISA-N 302.418 2.836 0 1 DFAF Cc1cccc(NC2=CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1 101182116 LDXOTIIVQFLMCU-LLVKDONJSA-N 311.341 2.668 0 1 DFAF COC(=O)C1=C[C@@H](OC(C)=O)C(C)(C)C=C[C@H](O)C(C)=CCC1 2356330154 PBHMEHISJHZTGB-JKSUJKDBSA-N 322.401 2.701 0 1 DFAF CC(=C[C@H](C)C[C@@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 2356489454 ZFJQEOCQSGFKLB-HSMVNMDESA-N 319.401 2.896 0 1 DFAF C[C@H](C1CC1)[C@](O)(Cn1cnc(O)n1)c1ccc(Cl)cc1 2356834695 KDVNSJWEDNCKDY-MEBBXXQBSA-N 307.781 2.571 0 1 DFAF COc1ccc([C@H]2COc3c(ccc(OC)c3O)C2)c(O)c1 14758809 XYLYLPWLTUOOLW-LLVKDONJSA-N 302.326 2.834 0 1 DFAF biogenic COc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O 14728461 OJCCBPWPNVUJFG-ZDUSSCGKSA-N 302.282 2.519 0 1 DFAF biogenic CCc1nc(C(=O)N[C@H](C)C(=O)NCC2CCCCC2)cs1 82070539 VCTPFIPNYKQTIW-LLVKDONJSA-N 323.462 2.520 0 1 DFAF c1cncc(CNc2ccc3ncc(-c4ccncc4)n3n2)c1 40950911 OEFPVLZQWCFOQS-UHFFFAOYSA-N 302.341 2.798 0 1 DFAF C[C@]1(O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)CO 49601514 NICDFCNOCPZHTJ-NOQVWOFTSA-N 308.462 2.867 0 1 DFAF in-man NC(=O)c1ccc(NCCc2cccc(F)c2)c2cncnc12 144458241 FODVSAUJMGFYEF-UHFFFAOYSA-N 310.332 2.522 0 1 DFAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2CCCc1cccc(F)c1 261104608 HDZWTAJVYGVJEQ-RFTSIRTOSA-N 311.400 2.519 0 1 DFAF CCOC(=O)CSC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587409540 MFGAONDMWZILHR-MRXNPFEDSA-N 323.414 2.597 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 587934381 CXIOWESFFFFIDW-MGPLVRAMSA-N 324.384 2.693 0 1 DFAF O=C(NCc1nc2ccc(O)cc2[nH]1)c1cc2c(s1)CCC2 587035610 WKLAALKNORMZNP-UHFFFAOYSA-N 313.382 2.749 0 1 DFAF CC[C@H](CCC(=O)OC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587401105 VNNHUBKMFNRJPB-ABAIWWIYSA-N 305.374 2.890 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587125723 ULUQNLXGJRABOC-SPGJFGJESA-N 312.217 2.970 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N)c(O)c1)[C@@H](C2)C3=O 587432418 LSJLZSNITUIRPA-SGTLLEGYSA-N 311.337 2.646 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncc(Cl)n1C)[C@@H](C2)C3=O 587422065 PBPPUUXKQKQFGA-LKFCYVNXSA-N 304.733 2.571 0 1 DFAF COC(OC)[C@H]1c2ccsc2CCN1Cc1cccn1C 962398373 NBTWHHMMPRHUKT-OAHLLOKOSA-N 306.431 2.805 0 1 DFAF Cc1c(F)ccc2c1[C@@]1(NCC2)C(=O)[C@@H](C)Nc2ccccc21 962294297 BNDNEMUSROCCFZ-CWTRNNRKSA-N 310.372 2.907 0 1 DFAF O=C1O[C@@H]2CCCC[C@@H]2[C@H]2C[C@]34CCCC[C@@H]3[C@@H](C(=O)O4)[C@H]12 5566950 VJVQBNQLZLZAHA-JKHRURCFSA-N 304.386 2.840 0 1 DFAF CC1=C[C@@H]2c3cccc4[nH]c([S@](C)=O)c(c34)C[C@H]2N(C)C1 13826386 WVHAVSKWBMUUKJ-RWCMSOCESA-N 300.427 2.805 0 1 DFAF Cn1cnc(-c2ccnc(NC(N)=O)c2)c1-c1ccc(F)cc1 169702068 LOWPEVFPJIIXSD-UHFFFAOYSA-N 311.320 2.779 0 1 DFAF CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CCCCC2)C1=O 219120 WPLPBPRDVUANSE-HNNXBMFYSA-N 316.401 2.512 0 1 DFAF CCN(CCCNc1ncnc2[nH]cnc12)c1cccc(C)c1 2719642 JVTCKOKKQHNTRM-UHFFFAOYSA-N 310.405 2.990 0 3 DFAF CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@H]1N2C 102655828 OEDLHEBAMQEMNI-DLBZAZTESA-N 310.397 2.969 0 3 DFAF CCOc1ccccc1NC(=O)N1CCN(C)c2ncccc21 20860636 AXRUIDKQIZOUNJ-UHFFFAOYSA-N 312.373 2.969 0 1 DFAF COC(=O)C=C[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(O)[C@H]2C1 2356516572 BWEZAELZEOOOJT-MISMHTLLSA-N 324.417 2.615 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356609249 SVVBAQWKVKIHDH-DMPCJOICSA-N 306.446 2.642 0 1 DFAF COc1ccc2nc([S@@](=O)Cc3cc(C)ccc3N)[nH]c2c1 28228307 KKKWYYVDWPRCKU-JOCHJYFZSA-N 315.398 2.770 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@@H]1CCC[C@@H](C)O1)C2 13398649 COFDRZBGPVKKJQ-SWHYSGLUSA-N 306.358 2.830 0 1 DFAF biogenic Nc1nc2c(-c3cc(Br)c(Cl)[nH]3)nccc2[nH]1 45257256 KLJYEYBMHJSUOJ-UHFFFAOYSA-N 312.558 2.951 0 1 DFAF Cc1cnc(N2CCCN(C)CC2)nc1NCc1cccs1 82202187 UWLYFYLCGRDOJB-UHFFFAOYSA-N 317.462 2.601 0 1 DFAF CC(C)n1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](C)CN2 82212165 HAAHJYDQPJNVAH-LBPRGKRZSA-N 320.437 2.570 0 1 DFAF CN(C)c1cccc(-c2cncc3sc(C(N)=O)c(N)c23)c1 621431268 VQXNFPGDRPHPME-UHFFFAOYSA-N 312.398 2.710 0 1 DFAF Nc1nc(Cc2ccc(O)cc2)nc2cn(-c3ccccc3)nc12 299834949 SXHGVJBWLPBODI-UHFFFAOYSA-N 317.352 2.694 0 1 DFAF COc1ccc(C=O)cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587787981 UEBORALJPGGQDY-UHFFFAOYSA-N 314.272 2.888 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N(C)C)s1)O2 587413499 OWUVQBABBQAAHU-LBPRGKRZSA-N 303.387 2.806 0 1 DFAF Sc1nnc(SCc2nc3cc4cn[nH]c4cc3[nH]2)s1 587026046 UDGKZWAXBNSNDU-UHFFFAOYSA-N 320.428 2.872 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@](F)(Cl)C(F)(F)F)nc12 587089655 FRJKPWTZNVCBNJ-SECBINFHSA-N 311.622 2.668 0 1 DFAF Cc1cccc(-n2cc(-c3ccc4c(O)nc(O)nc4n3)cn2)c1 587558500 SMINCHNBLZBWDN-UHFFFAOYSA-N 319.324 2.597 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCNC2)N1 587797913 SQZPUSXFNRPJEH-YMTOWFKASA-N 313.214 2.701 0 1 DFAF COC(=O)c1cc2[nH]c(C[C@H]3CCC(=O)[C@@H]3C)nc2cc1OC 587963592 OYXGKYURNZSLPB-NXEZZACHSA-N 316.357 2.516 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586901053 NQQLNTDTLOIMBP-JTQLQIEISA-N 306.259 2.773 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(CCn1cncn1)CC2=O 587475865 NEKKJTGCHRMSDW-KRWDZBQOSA-N 315.373 2.750 0 1 DFAF COc1c(F)cc(-c2nc3cccc(C(N)=O)c3[nH]2)cc1F 587134824 NSPQVBYOOGVQSK-UHFFFAOYSA-N 303.268 2.616 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(NC(C)C)nc1)O2 587386420 JBINVNSSOXRLQO-HNNXBMFYSA-N 312.373 2.894 0 1 DFAF O=C1CC[C@@H]2C[C@@]3(CCN12)c1ccc(F)cc1C[C@H]1CCCN13 963119809 ZMRRJDBHYAEOMQ-MDZRGWNJSA-N 314.404 2.826 0 1 DFAF COC(=O)C1=C(C)n2cnnc2N[C@H]1c1ccc(Cl)cc1 13131373 YEWRWMUQXBDPPX-LBPRGKRZSA-N 304.737 2.502 0 3 DFAF C[S@@](=O)c1[nH]cnc1Cn1c2ccccc2c2ccncc21 13452997 NUHYIZQBMKHEAZ-QFIPXVFZSA-N 310.382 2.698 0 1 DFAF biogenic CSN1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 13471510 JXSCSOUWJPQNNN-FPMFFAJLSA-N 320.414 2.522 0 1 DFAF O=C1C[N@]2O[C@]2(c2ccccc2F)c2cc(Cl)ccc2N1 1857585493 MCHAQSHXGUNFNB-BEFAXECRSA-N 304.708 2.880 0 1 DFAF O=C(O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21 13757232 ANXSXHVKPNUULX-UHFFFAOYSA-N 316.334 2.549 0 1 DFAF C[C@H](NC(=O)COC(=O)c1ccccc1F)[C@H]1C[C@@H]2CC[C@@H]1C2 101842140 CLQZHPGGLYTJNT-KYEXWDHISA-N 319.376 2.923 0 1 DFAF CCC(=O)N(c1ccc(OC)c(OC)c1)[C@@H]1CCC[C@@H]1N(C)C 28237786 WFCICURBVARYAI-LSDHHAIUSA-N 320.433 2.930 0 1 DFAF CC[C@H](C)CCCCCCCCC(=O)N[C@@H]1CC(=O)NC1=O 2356323454 LCKMULXMUGZXNI-UONOGXRCSA-N 310.438 2.685 0 1 DFAF C[C@]1(C(=O)O)CCCN1C(=O)c1ccccc1OC(F)(F)F 61928411 ADYLDVVLZHMIIH-CYBMUJFWSA-N 317.263 2.665 0 3 DFAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1c[nH]c2ccccc12 27998219 ROSGAPPESINHTO-GOSISDBHSA-N 321.380 2.662 0 1 DFAF CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CCC1=C[C@](C)(C(=O)O)CC[C@@H]12 2356630874 HXFBBHLEAOYWHB-WGGAGSLSSA-N 322.445 2.982 0 1 DFAF CC(=O)OCC(C)=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O 2356660949 WHQQRQUYKZUAEE-UHFFFAOYSA-N 322.357 2.694 0 1 DFAF C[C@H]1CC(=O)N1[C@H](C(=O)NCc1ccccc1)c1ccccc1 28523942 QJLVKYMAPHXQMJ-KSSFIOAISA-N 308.381 2.665 0 1 DFAF CCCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)O 72114288 GGRKCFMQQFWFIX-LHHMISFZSA-N 308.466 2.826 0 1 DFAF Cn1c(C[C@]2(O)c3ccccc3C3=NCCN32)cc2ccccc21 72141436 PMHIEQZLHORGHR-FQEVSTJZSA-N 317.392 2.642 0 1 DFAF Cc1cnc(N2CCSCC2)nc1NCCCOC(C)C 82202165 UCLIGCIOJUHCAL-UHFFFAOYSA-N 310.467 2.565 0 1 DFAF c1ccc(OCCNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1 40953945 MBDYMQCXLMADKW-RTBURBONSA-N 313.397 2.812 0 1 DFAF C/C=C(\c1ccccc1OC[C@H](O)CNC(C)C)n1ccnc1 40503496 IZTMSRLPYRMQTE-QUYDUYQHSA-N 315.417 2.530 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@@H]32 257389748 BSGGRZQAABTTBE-GUXFJKJYSA-N 302.414 2.914 0 1 DFAF endogenous,in-man COC(=O)c1cc2nc(-c3c(F)ccc(F)c3OC)[nH]c2cn1 587132415 FMZLTKUGSDTLLR-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF O=C(O)C[C@H](O)Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586887832 GPACRCPZZWVIRW-ZCFIWIBFSA-N 322.670 2.613 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)n1cncn1)CC2=O 587478575 SNQGUSMYEPYLOL-DIFFPNOSSA-N 315.373 2.921 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc(Br)cnc3[nH]2)c1 586890959 MACKKVQHILGPMP-LLVKDONJSA-N 320.146 2.508 0 1 DFAF COc1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2n1 587051205 ANVDTVCEYUBDJZ-SNVBAGLBSA-N 318.764 2.568 0 1 DFAF CCOC(=O)C(C)(C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398668 GDGQZCTYQCKHCC-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NO 587865776 IMFPXWDUANAYIE-UHFFFAOYSA-N 315.251 2.915 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(C[C@H](C)C(=O)O)N(C)[C@@H](C)C2 962618888 CMGLPWOMURTFEA-PZROIBLQSA-N 321.417 2.906 0 1 DFAF Oc1cc2c(cc1O)CN(C(=S)NCc1ccccc1)CC2 140591958 ZEQUVFXRTBXJJP-UHFFFAOYSA-N 314.410 2.531 0 1 DFAF C[C@]12C=C[C@@](C)(O1)c1c2c(O)n(-c2ccc3c(c2)OCO3)c1O 169690153 OQHLKRYCNVJSDG-IAGOWNOFSA-N 313.309 2.648 0 1 DFAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cc3)on2)cc1 6536322 WUDNAOHCIDAARE-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF CCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N 113734247 YEXNCJOLYHJHPB-UHFFFAOYSA-N 307.353 2.925 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@@H]12 2356524762 NRRGYVQICKWYRF-SHSUEDEFSA-N 306.446 2.930 0 1 DFAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NCc1ccncc1 2356636107 VQBLXBMMMOZCTI-GFCCVEGCSA-N 323.352 2.720 0 1 DFAF CCC[C@H](CC1(C(=O)Nc2cn(CC)nn2)CCCC1)C(=O)O 34803280 CFNUIOLAENRJAW-GFCCVEGCSA-N 322.409 2.688 0 1 DFAF O=C1C[C@@H](c2ccc3c(c2)OCO3)Oc2cc(O)cc(O)c21 40393042 SCYVPEQZLVCGHG-ZDUSSCGKSA-N 300.266 2.533 0 1 DFAF Cc1c(Cc2ccc(F)cc2)c(Cl)nc2nc(N)nc(N)c12 45186826 ADNJGLIGNPIOOE-UHFFFAOYSA-N 317.755 2.881 0 1 DFAF CC(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587228206 IWCJMJGMUHHIPX-UHFFFAOYSA-N 321.380 2.667 0 1 DFAF C[C@@]1(CC(=O)Cc2ccccc2)NCCc2nc3ccccn3c21 962981923 HSNRDMFSISPOSW-FQEVSTJZSA-N 319.408 2.897 0 1 DFAF O=C(c1cc(Cl)c(O)cc1O)N1CCc2ccccc2C1 1772606278 XJIWRJALSXZNGZ-UHFFFAOYSA-N 303.745 2.950 0 1 DFAF COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1 4238100 TXJWHLXWWHOMOT-UHFFFAOYSA-N 316.445 2.538 0 1 DFAF CCN1CCC[C@@H](OC(=O)c2cc(Cl)c(N)cc2OC)C1 29224338 PBEXDFKDVPUPAQ-SNVBAGLBSA-N 312.797 2.572 0 1 DFAF CCOC(=O)c1noc2ncnc(N(C)c3ccccc3F)c12 21538960 XJQSAXXHOIYNDC-UHFFFAOYSA-N 316.292 2.702 0 1 DFAF O=S1(=O)N=C(O)c2ccccc2N1Cc1ccccc1Cl 27758927 XNJWNWNOXPFHEI-UHFFFAOYSA-N 322.773 2.910 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H]1O[C@H](CC(C)=O)C[C@@H](O)[C@H]1C 2356536474 KZUSVZNJHFYUQX-WKRUXCHKSA-N 310.434 2.639 0 1 DFAF O=S(=O)(Nc1ccccc1)c1ccc(O)c2ncccc12 64600147 XFKQAZQQRYZUAF-UHFFFAOYSA-N 300.339 2.741 0 1 DFAF C=C(C#CC1=C[C@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O)CCC=C(C)C 14770214 UDBAGMPPKFTSPW-RYQLBKOJSA-N 300.354 2.501 0 1 DFAF biogenic CNc1nc(N2C[C@@H]3CCCN[C@@H]3C2)nc2ccc(Cl)cc12 40866271 PCXDWBYAWMJZSM-IINYFYTJSA-N 317.824 2.513 0 1 DFAF COc1ccc(C(=O)CSc2cnnn2C(C)C)cc1OC 49111716 UZSYARXNPQAGEI-UHFFFAOYSA-N 321.402 2.851 0 1 DFAF O=C(CCCc1ccc(F)cc1)N[C@H]1COc2ncccc21 146488853 ZDUGDUIOWBPIBD-HNNXBMFYSA-N 300.333 2.793 0 1 DFAF CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2c2ccccc2)O1 299816841 UJSIRMJMPVXSDV-LYYZXLFJSA-N 320.385 2.798 0 1 DFAF C[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347958 CGUIRCDCZHYROS-DOTOQJQBSA-N 302.301 2.641 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@H]3c3cccc(F)c3)nc-2c(Cl)[nH]1 587162557 WZCXPAUBVIBVJO-IUCAKERBSA-N 303.728 2.781 0 1 DFAF Nc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cc1N 587177954 ITTXQSSJZZLBPR-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2cccc(I)c2[nH]1 587124267 MFBLZOISGXZTLC-XRGYYRRGSA-N 319.121 2.525 0 1 DFAF CC(C)Cc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)n[nH]1 963027394 NWOJWAMJYSJQKH-HXPMCKFVSA-N 324.428 2.751 0 1 DFAF COc1cccc(Cn2cc([C@@H](O)c3ccc(C)cc3)nn2)c1 1772593113 JXVOWJIAPZZBJY-SFHVURJKSA-N 309.369 2.725 0 1 DFAF CCCc1c[nH]c([C@@H]2CCc3ccccc3N2C(=O)[C@H](C)N)n1 13588029 KWVSTESWLJOWEE-LRDDRELGSA-N 312.417 2.730 0 1 DFAF COc1cc(O)c2c(c1)C[C@H](C[C@H]1CCC[C@@H](C)O1)OC2=O 14927380 VAYRODPQQZHYSC-MPKXVKKWSA-N 306.358 2.830 0 1 DFAF biogenic CONC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 202973954 XCODHUHUZYGDMD-KBUPBQIOSA-N 308.809 2.584 0 1 DFAF COc1ccc([C@@H]2C(=O)OC[C@H]2c2ccc(O)c(OC)c2)cc1 1857636194 KWJRIOWAAOXFTR-YOEHRIQHSA-N 314.337 2.834 0 1 DFAF Cc1cc(-n2ccnc2)cnc1-c1ccc(-c2nn[nH]n2)cc1F 1857770253 VDTXKLCYUXDALV-UHFFFAOYSA-N 321.319 2.562 0 1 DFAF CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)c(OC)c1 27997999 ALBQARSIHHNZDV-UHFFFAOYSA-N 306.387 2.542 0 1 DFAF CC=C1CN2CC[C@]34c5ccccc5N5COC[C@H]([C@H]1C[C@@H]23)[C@@H]54 2356509773 ACLXALRUPZZRNK-VNEALKQTSA-N 308.425 2.771 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2cccc3[nH]ccc23)cn1 49112124 CIXAFKHKIKPJAF-STQMWFEESA-N 305.385 2.518 0 1 DFAF NC(=O)C[S@](=O)Cc1ccccc1-c1cccc(Cl)c1 73310674 DQOBZFILTLTMKJ-FQEVSTJZSA-N 307.802 2.741 0 1 DFAF NC(=O)[C@H]1CCCc2c(-c3ccc(Br)cc3)n[nH]c21 299869865 VMUFCTZXBNAMGM-NSHDSACASA-N 320.190 2.744 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1ncccn1)O2 587388759 AQJUXBZKPOXFGL-MRXNPFEDSA-N 320.352 2.864 0 1 DFAF Cc1cc(C)cc(OCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587565100 WCZHDCNAAQBKLP-UHFFFAOYSA-N 303.753 2.566 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CCCCO 587868995 ZMUOQVFJIPRRHW-UHFFFAOYSA-N 315.295 2.745 0 1 DFAF CCc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1Br 586977968 UCSXQJRAUZSOHK-UHFFFAOYSA-N 318.178 2.709 0 1 DFAF COC(=O)c1ccnc2[nH]c(Cc3c(F)cncc3Cl)nc12 587176374 QQFUSRLLNSTPKE-UHFFFAOYSA-N 320.711 2.523 0 1 DFAF C[C@@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc(Cl)cn1 587082130 LFMCIBPYSOODCN-QMMMGPOBSA-N 315.764 2.907 0 1 DFAF CCOC(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586894077 YZSDLQRPPJNXDF-OAHLLOKOSA-N 312.325 2.527 0 1 DFAF O=Cc1ccc(OCCc2nc3ccc(CCO)cc3[nH]2)cc1 587566242 BZKUNGVDMXLTLR-UHFFFAOYSA-N 310.353 2.532 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1conc1C)N(C)[C@H](C)C2 962634125 PZQMODWYRCIWRB-BMLIUANNSA-N 302.374 2.966 0 1 DFAF O=C1NC(=S)n2c1cc1ccc(-c3ccccc3)cc1c2=O 1772582452 NBHGFMOPRHKTKW-UHFFFAOYSA-N 306.346 2.545 0 1 DFAF CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](c1c[nH]cn1)CCC2 13580254 BBMAPNYYKCUOGH-ZDUSSCGKSA-N 305.403 2.640 0 1 DFAF CN(C)c1ccc(C(=O)Cn2c(=O)oc3ccc(F)cc32)cc1 1857546135 BCCIMQIVZBKLDB-UHFFFAOYSA-N 314.316 2.683 0 1 DFAF Cc1cc(N)ccc1[C@H]1CN=C2c3ccccc3NC(=O)N2C1 216181141 NYXYHDSMGWFENK-LBPRGKRZSA-N 306.369 2.969 0 1 DFAF Cc1ccc2cc3cc(C(=O)N4CCN(C)CC4)oc3nc2c1 211882 LSAZUSXYNYKEKE-UHFFFAOYSA-N 309.369 2.677 0 1 DFAF C[C@@H]1CC[C@H](C(C)(C)O)[C@H]2C=C(OC(=O)CC(=O)O)CC[C@@H]21 2356410895 DYNVPUGYSVTPLO-ZZVYKPCYSA-N 310.390 2.731 0 1 DFAF O=c1oc2ccc(Cl)cc2c(=O)n1Cc1ccc(F)cc1 33816203 AYFGLMAFOQQARB-UHFFFAOYSA-N 305.692 2.796 0 1 DFAF CNc1ncc2c(C(C)C)nn(C[C@H]3CC[C@@H](O)CC3)c2n1 144263763 RCGOCNORRXHECG-HAQNSBGRSA-N 303.410 2.543 0 1 DFAF CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3c(ccn3C)c1)N2 253637047 BJTGUIKOBLWLCF-CUSZFKRNSA-N 312.413 2.966 0 1 DFAF CN(C)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573164 RVQCXWVSVLEEJR-CRAIPNDOSA-N 313.353 2.674 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(Cl)ccnc2[nH]1 587095306 ZZQGCXXYBQOVAR-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF COC(=O)c1cc2[nH]c([C@H]3CCCC(=O)CC3)nc2cc1OC 586886967 RFFMTWQLALNMJT-JTQLQIEISA-N 316.357 2.975 0 1 DFAF O=C1C[C@]2(C[C@H]3CO[C@@H](C2)O3)Oc2c1ccc1c2CCCC1 587532827 PRWRNADXHWAUSU-XZOAIXRZSA-N 300.354 2.805 0 1 DFAF CC1=NC(=O)N[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)OC1CCCC1 169719515 ZHXJMMMWLFGBFE-CABCVRRESA-N 316.357 2.719 0 1 DFAF CCCN=c1nc(O)c(C)c([C@@H](OC)c2c(F)cccc2F)[nH]1 1857557167 NIPMKGRDBOSASF-AWEZNQCLSA-N 323.343 2.748 0 1 DFAF O=c1cc(Nc2cccc(-c3ccc(F)cc3)c2)nc(O)n1O 1857586945 OTMJXKDRXVWDGA-UHFFFAOYSA-N 313.288 2.736 0 1 DFAF CC=C1[C@H]2CCN3CC[C@]4(c5ccc(O)cc5N(C(C)=O)[C@H]4C2)[C@@H]13 2356400007 NCTWPRZCDIIISP-YGHPHNMRSA-N 324.424 2.809 0 1 DFAF COc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 29048432 XSZZVXRYXJUWCA-QZTJIDSGSA-N 317.360 2.943 0 1 DFAF in-vitro O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCc3ccccc3)=C[C@H]2N1 101426603 RHRWBOZSGIWRAX-DZGCQCFKSA-N 320.314 2.833 0 1 DFAF COC(=O)c1ccc([C@@H]2C3=C(O)CCCC3=Nc3ncnn32)cc1 103539527 LXSRVIOGFKGIMK-OAHLLOKOSA-N 324.340 2.736 0 1 DFAF Cn1ccc(NC(=O)c2cn(Cc3cccc(Cl)c3)cn2)n1 66078847 NQRFBLBMZZNQMU-UHFFFAOYSA-N 315.764 2.571 0 1 DFAF Cc1ccc2c(c1)[C@H](N1CCN(C)CC1)c1cccnc1CO2 27869729 UANQFCITJJDIMM-LJQANCHMSA-N 309.413 2.619 0 1 DFAF COc1cc2c(cc1O)[C@H](OC)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21 2356445567 FROIJVWPOYZBHB-VDHUWJSZSA-N 317.385 2.562 0 1 DFAF OC[C@@H]1CC[C@H](n2cnc3c(NC4CCCCC4)ccnc32)O1 27318108 AAKYHYMPGLTQDH-DZGCQCFKSA-N 316.405 2.846 0 1 DFAF COC(=O)CCCCCCC[C@H](O)[C@H](O)CCCCCCO 14810857 RPJKCXYNOLKCID-JKSUJKDBSA-N 318.454 2.555 0 1 DFAF biogenic CCC(C)(C)C(=O)Nc1ccc(C)c(CN2CCOCC2)n1 45260345 JOOBCYBSTJTGPR-UHFFFAOYSA-N 305.422 2.597 0 1 DFAF CC(C)c1cc(O)nc(-n2ncc3ccc(Cl)cc3c2=O)n1 587652251 ASNWCTDBRGMYPE-UHFFFAOYSA-N 316.748 2.658 0 1 DFAF Nc1c(-c2nc3cnc(Cl)[nH]c-3n2)cnc2c(F)cccc12 587176169 GKDGWEPVVSOGCU-UHFFFAOYSA-N 314.711 2.894 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(N)=S)(c1ccccc1)O2 587412243 YEBMMSOVPYZRRW-QGZVFWFLSA-N 312.394 2.724 0 1 DFAF Cc1cc(Br)cc2nc(/C=C/S(C)(=O)=O)[nH]c12 586923769 UYLIBDOHRIDERE-ONEGZZNKSA-N 315.192 2.649 0 1 DFAF COc1cc(OC)c2[nH]c(-c3c(N)cccc3C(=O)O)nc2c1 587248209 IJBPRADMTBTLHO-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF CCc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587399934 KXNQPHCULSQRSV-IBGZPJMESA-N 322.364 2.952 0 1 DFAF Oc1nc(S)nc2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc12 587174049 DOUWTVPSJPVJGT-UHFFFAOYSA-N 315.333 2.558 0 1 DFAF COc1nccc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587042209 JVMXOCKOYZBOCL-JTQLQIEISA-N 320.418 2.587 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4ccc(N)cc41)[C@@H](C2)C3=O 587432293 JCZVZDFZHOMPBZ-HNAYVOBHSA-N 307.349 2.867 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)c(F)cc2[nH]1 586961436 JBTCPAYWEJUVBS-RXMQYKEDSA-N 323.328 2.772 0 1 DFAF CSc1nccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587412483 ZIEYAEDRQMFHMZ-INIZCTEOSA-N 315.398 2.970 0 1 DFAF Clc1ncnc2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc12 587015757 AQNLCFCTNWCFEK-ZETCQYMHSA-N 307.766 2.981 0 1 DFAF c1ccc(C[C@@]2(C3CC3)NCCc3nc4ccccn4c32)nc1 962988291 XVNXJRVZGJGVDW-IBGZPJMESA-N 304.397 2.723 0 1 DFAF CCOC(=O)[C@@H]1[C@@H](C)CC=C[C@]12NCCc1c(C)ccnc12 963083434 CCSGOJRONWTEDA-YEWWUXTCSA-N 300.402 2.506 0 1 DFAF CSc1nnc(CCCO)n1-c1ccc(C(F)(F)F)cc1 1857595211 OTBKUUBYGBXYER-UHFFFAOYSA-N 317.336 2.933 0 1 DFAF c1cc([C@H]2CNCCO2)ccc1Nc1ccc(C2COC2)cn1 150013357 OCJWSJMVMQHFQN-QGZVFWFLSA-N 311.385 2.600 0 1 DFAF C[C@@H]1CCCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2 1857560856 NQIHRGRHGKXFDW-OAHLLOKOSA-N 316.445 2.958 0 1 DFAF OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1nnn[nH]1 27435367 UDOSTAIPHGRUEC-UHFFFAOYSA-N 321.167 2.791 0 1 DFAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@]1(CO)[C@@H](CC14CCCC4)[C@@](O)(C3)C2 2356372699 KPTCJWSMNFKKKN-HLINPZDZSA-N 318.457 2.643 0 1 DFAF CCc1ccccc1NC(=O)[C@H]1NC(=O)C[C@@H]1c1ccccc1 4928634 VTTZKHCOAOJXKM-QAPCUYQASA-N 308.381 2.860 0 3 DFAF O=C1COc2cc(OC[C@@H]3CCCN4CCCC[C@H]34)ccc21 63848402 QHWUGDJXFUQBMP-XJKSGUPXSA-N 301.386 2.905 0 1 DFAF c1c2c(cc3c1O[C@H]1c4ccc5c(c4OC[C@H]31)OCO5)OCO2 14763435 XEVNFKSGEIUCCG-BMIGLBTASA-N 312.277 2.754 0 1 DFAF biogenic Cc1ncc(C)n2nc(CCc3c[nH]c(-c4cccs4)n3)nc12 72315157 MQTYGQLGNQWMJT-UHFFFAOYSA-N 324.413 2.978 0 1 DFAF Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1 73225034 XFQZALCRWJDNNK-QGZVFWFLSA-N 311.360 2.885 0 1 DFAF NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCN4)cc3)nc12 49088340 YIUJUFFZJHPDAY-MRXNPFEDSA-N 306.369 2.549 0 1 DFAF Cc1cccc2nc(-c3cccnc3-n3ccnc3)oc(=O)c12 42965220 WIPBFLKTVQUYGG-UHFFFAOYSA-N 304.309 2.744 0 1 DFAF Cc1c(C#N)cccc1-c1c[nH]c2ncnc(N3CCOCC3)c12 224862835 PPBWDPPUKPVDQL-UHFFFAOYSA-N 319.368 2.642 0 1 DFAF CC1(C)CC(=O)[C@H]2C(=NC(=S)N[C@H]2c2cccc(O)c2)C1 141093720 JZSJFUOOGSSKHR-KGLIPLIRSA-N 302.399 2.768 0 1 DFAF O=C1O[C@@H]2COCC[C@H]2N1c1ccc(C#Cc2ccccc2)cn1 144599719 BQWBRNVXMLRZND-IAGOWNOFSA-N 320.348 2.596 0 1 DFAF Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F 96177290 NXRBUSNWTZFORH-UHFFFAOYSA-N 320.331 2.658 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@H]32 257389750 BSGGRZQAABTTBE-NOGUEYPZSA-N 302.414 2.914 0 1 DFAF endogenous,in-man COc1cc2c3c(c1)O[C@]1(CC(=O)Oc4ccccc41)[C@@H](C2)C3=O 587452781 LEKZGHBPWSMJJU-DJJJIMSYSA-N 322.316 2.647 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncn2C)N1 587758800 YGNZAXAPBWSZDR-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF COc1cc2nc(-c3cc(F)cnc3OC)[nH]c2cc1OC 587176068 LLTYLGQXAHZCIX-UHFFFAOYSA-N 303.293 2.790 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc[nH]2)N1 587789570 DVSQTFDPZBNZBI-FUXBKTLASA-N 310.170 2.935 0 1 DFAF O=S(=O)(/C=C/c1nc2cccc(O)c2[nH]1)c1ccccc1 586923969 BZKHZVXPVKNULR-MDZDMXLPSA-N 300.339 2.713 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCC2=O 587603768 PMELPZDJKLQVAX-QAPCUYQASA-N 310.305 2.846 0 1 DFAF CC[C@H](O)[C@]1(CC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962718825 WPKBQVXIGANSPB-KCQAQPDRSA-N 315.335 2.709 0 1 DFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCc1ccccc1Cl 5445745 ARWGOBZZNZFYHQ-MBNYWOFBSA-N 319.788 2.712 0 1 DFAF CN1[C@H]2CC[C@@H]1[C@@H](c1cncc(I)c1)C2 13609759 XHANNERZOZVNJM-QJPTWQEYSA-N 314.170 2.636 0 1 DFAF C[C@@H]1C/C=C\CC/C=C/[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169298543 DRIZFYXNZQASTN-WQQOSIBJSA-N 318.369 2.843 0 1 DFAF COc1ccccc1C1(O)CCN(C(=O)c2cccs2)CC1 1347838 AAXONSJDTVDEER-UHFFFAOYSA-N 317.410 2.881 0 3 DFAF CC[C@@H](C)CCCCCCCCC(=O)N[C@H]1CC(=O)NC1=O 2356323453 LCKMULXMUGZXNI-KGLIPLIRSA-N 310.438 2.685 0 1 DFAF CC1=C(C(=O)NCc2ccccn2)C2(CCC(C)CC2)OC1=O 4924832 PNNGFWKHTRJEGM-UHFFFAOYSA-N 314.385 2.520 0 3 DFAF CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cc(Cl)ccn3)C(=O)[C@H]21 100968492 PXZPNLIZEAESIY-UOVKNHIHSA-N 314.772 2.993 0 1 DFAF COc1c(C)c(O)c(C)c2c1C(=O)C[C@@](O)(c1ccccc1)O2 64526944 BIMVXOYXXZYVJF-SFHVURJKSA-N 314.337 2.828 0 1 DFAF in-vitro C[C@H]1C[C@@H](C)C[C@H]2C=C[C@](C)(O)[C@](O)(C=CC=CC(=O)O)[C@H]12 2356744933 QFABOEVEKNNDEB-JZUIEXCESA-N 306.402 2.534 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]13C=C(CO)[C@H](CC[C@H]12)C3 39205942 ISPRHUJIKNEKQV-XMBTWWKRSA-N 320.473 2.891 0 1 DFAF O=C1NC(=O)[C@H](c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1 84708429 ULLMPWRVQAIRRY-HNNXBMFYSA-N 320.304 2.503 0 1 DFAF NC(=O)c1cc2cc(C3CCCC3)c(C(F)(F)F)nc2nc1N 95557142 WYFKMGWNYCTDTB-UHFFFAOYSA-N 324.306 2.987 0 1 DFAF COc1ccc([C@H]2C[C@@H](CN3CCCCC3)C(=O)N2C)cc1 96248443 IMSIRAFLQWGKLO-DOTOQJQBSA-N 302.418 2.701 0 1 DFAF O=C(CCCCCOc1cccc2ccccc12)NCCO 473247211 BKXSBAGLWSKFLM-UHFFFAOYSA-N 301.386 2.888 0 1 DFAF c1ccc2c(c1)CC(Nc1ncnc3c1nn1ccccc31)C2 653741195 NBFCGVYVLNPVSS-UHFFFAOYSA-N 301.353 2.857 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)([C@@H](C)O)O2 587412704 KEIFCDGQYIIHCI-HWPZZCPQSA-N 303.383 2.880 0 1 DFAF COC(=O)c1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cn1 587175898 JMMMIIWGHQZTQZ-UHFFFAOYSA-N 320.711 2.523 0 1 DFAF Oc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(C(F)(F)F)c1 587368316 NCSZZWLWSDKRNY-UHFFFAOYSA-N 323.230 2.827 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)([C@@H]1CCCN(C)C1)[C@@H](C2)C3=O 587439139 UETZRDHVYBIFMA-IAISJRAMSA-N 301.386 2.543 0 1 DFAF COC(=O)C[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442694 KQOJSGYDJMHUKF-AEDCBLDQSA-N 316.353 2.545 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cn3c(n1)CCCC3)O2 587393799 MSMJLZAAJFTZKA-SFHVURJKSA-N 311.385 2.991 0 1 DFAF Cc1ccc([C@H]2SCC(=O)N2c2nnc(S)s2)cc1 1857638996 VGXMOTXNDBDEBG-SNVBAGLBSA-N 309.441 2.914 0 1 DFAF CCOP(=O)(OCC)[C@@H]1[N@@]2[C@@H](O)c3ccccc3O[C@@]12C 1857611848 OBNVRCZNLZVIFD-ZQDZILKHSA-N 313.290 2.694 0 1 DFAF COc1ccc(Oc2ncc3nc(C)c(=O)n(C4CC4)c3n2)cc1 4238474 FHFMSPHMWJIMDZ-UHFFFAOYSA-N 324.340 2.631 0 1 DFAF Clc1ccc2nc(NCCc3ccccc3)c3nnnn3c2c1 6823203 ONDQNNPOXUUFGE-UHFFFAOYSA-N 324.775 2.981 0 1 DFAF Cc1ccc(C(C)C)c(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)c1 104322321 XTOKLWGMMJVQST-ULQDDVLXSA-N 321.461 2.967 0 1 DFAF CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)CC1 26831504 DGQQFMFGQBQZSD-WQXAFCNFSA-N 300.420 2.912 0 1 DFAF CCOC(=O)Nc1ccc(NCc2cccc(F)c2)nc1N 26816541 WFTYAEZBWQZCJW-UHFFFAOYSA-N 304.325 2.983 0 1 DFAF C[C@H]([C@@H](O)c1cccc(O)c1)N(C)CCc1cccc(O)c1 2356535966 MIYFZRQLMPFNSJ-FZKQIMNGSA-N 301.386 2.694 0 1 DFAF COc1cccc2c1CN1C[C@H](O)c3cc4c(cc3C1=C2)OCO4 2356817296 DJLMIELRZXYYLD-INIZCTEOSA-N 323.348 2.785 0 1 DFAF COc1ccc(CCc2cc(O)c(OC)c(OC)c2)cc1O 24636 BETOGTZTMXFWKW-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF biogenic COCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 73315239 LVLKQNWZRWPJKX-UHFFFAOYSA-N 303.753 2.976 0 1 DFAF COc1cc2c(c(OC)c1OC)-c1c(O)ccc(O)c1CC2 43018267 JWPAULKSCPEREX-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1NC[C@@H]2CCC(=O)OC 95564593 UXKSWSRHKZPWJX-NSHDSACASA-N 306.362 2.599 0 1 DFAF OCc1ccc(-c2nc3c(Br)cncc3[nH]2)cc1 586895542 LVGKGMLQSBJUDH-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CCO/C=C\[C@@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419349 BYZNHBJZKARWPX-AMAZIZATSA-N 310.296 2.997 0 1 DFAF CCOC(=O)Cc1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587955507 LJHJAABELOVKRR-UHFFFAOYSA-N 318.373 2.712 0 1 DFAF COC(=O)c1ccoc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447962 ALLVPAQNMPUOGT-BZNIZROVSA-N 314.293 2.564 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccn4ccnc14)[C@@H](C2)C3=O 587437467 ZZYBQNYMTOWAPD-GUYCJALGSA-N 306.321 2.832 0 1 DFAF COC(=O)c1cc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2cn1 587174285 GDNMYHYTSITWKL-UHFFFAOYSA-N 324.315 2.956 0 1 DFAF CCn1ccc(C(=O)c2c(C(=O)OC)[nH]c3cccc(F)c23)n1 587635534 JPSYFLXEYFIDKP-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1ncnc2ccccc12 587652339 CJCMBWNDWPXMLG-UHFFFAOYSA-N 308.728 2.982 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587440056 NSPZYEQVFPQIAX-KPZWWZAWSA-N 318.369 2.933 0 1 DFAF Cc1c(C(=O)N(C)CCc2cnn(C)c2)oc2c(F)cccc12 12199476 AGQMWUYQKZMTLN-UHFFFAOYSA-N 315.348 2.929 0 3 DFAF Oc1ccc(-c2nc(-c3ccc(O[C@@H]4CCNC4)cc3)no2)cc1 1857581219 ZUGCQYBBIRGOJC-MRXNPFEDSA-N 323.352 2.850 0 1 DFAF CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1 6875470 KCDORLUSYZUNPF-GJZGRUSLSA-N 314.410 2.795 0 1 DFAF O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccccc1 101839968 FRWKUMBGUCKZFC-BZUAXINKSA-N 301.386 2.672 0 1 DFAF Cc1cn(S(=O)(=O)c2ccccc2C(=O)O)c2ccccc12 28373734 FBAOKNXTXGWCMO-UHFFFAOYSA-N 315.350 2.885 0 1 DFAF in-vivo CCOc1cc([S@@](C)=O)ccc1-c1nc2cc[nH]cc-2n1 101338868 PEBCINXHBCQMAU-NRFANRHFSA-N 301.371 2.713 0 1 DFAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1ccnc(Cl)c1 61929523 COBMXRJWFIIIEL-OAHLLOKOSA-N 310.781 2.683 0 3 DFAF O[C@H](CNC1CC1)COc1ccc(CCOCC2CCC2)cc1 25971115 HNKVJJFUJUUQKR-GOSISDBHSA-N 319.445 2.538 0 1 DFAF COC(=O)c1cccc(OCC(=O)c2ccc(Cl)nc2)c1 73165389 VKTZXURLNMTKTK-UHFFFAOYSA-N 305.717 2.783 0 1 DFAF C1CCN2C[C@@]34C[C@@H](C[C@@H]5CCCN([C@H]6CCC[C@H]3N6)[C@H]54)[C@H]2C1 254224059 MRLGBUWOAFGOBH-DJQWEKKZSA-N 315.505 2.813 0 1 DFAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(=O)[C@H]2CCc1ccoc1 299856596 CVPSZXYGEAKQEZ-XXQMMXQMSA-N 320.429 2.967 0 1 DFAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(-n4cccn4)nn3)n1)O2 587876723 XHUZJEOSUSODFV-UHFFFAOYSA-N 320.287 2.760 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3c(N)ncnc3[nH]2)c(N)cc1F 587135910 IAYSXVCKXNUNLY-UHFFFAOYSA-N 316.340 2.501 0 1 DFAF COc1ccc(C=O)c(-c2nc3nc(Cl)ncc3[nH]2)c1OC 587787555 VDJQAKXDUDICMC-UHFFFAOYSA-N 318.720 2.503 0 1 DFAF CCOC(=O)[C@H](F)[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587382961 PWKCHLOXKFOEOZ-HOCLYGCPSA-N 309.337 2.592 0 1 DFAF CCOC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1C 1772610222 LQHWULZUADUQMN-JYRVWZFOSA-N 306.749 2.505 0 1 DFAF CCOc1ccc(Cl)c2c1CC[C@@H](CN1CCOCC1)C2=O 169319288 FZWUVKBFNSFRTQ-LBPRGKRZSA-N 323.820 2.816 0 1 DFAF CCCC1=Nc2ncnn2[C@@H](c2cccs2)[C@H]1C(=O)OCC 169690762 GTMKYTATFZTZSE-STQMWFEESA-N 318.402 2.995 0 1 DFAF CCCN1Cc2cccc(C(=O)NCc3ccccc3)c2C1=O 4111997 RHCLFQHNUZYWGL-UHFFFAOYSA-N 308.381 2.982 0 3 DFAF CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(CCO)CC1 1911574381 WMGGSTWZOXPKQC-KSRMRMEDSA-N 314.473 2.915 0 1 DFAF COCCNC(=O)[C@H]1CCCN(Cc2ccccc2Cl)CC1 61925485 UFTNINMKEGJRSB-AWEZNQCLSA-N 324.852 2.705 0 3 DFAF COc1cc(C2CNC(=O)NC2)ccc1O[C@H]1C[C@H]2CC[C@@H]1C2 30691741 IYJCKDCHALDPHI-GHJWDPDVSA-N 316.401 2.659 0 1 DFAF in-man CCOC(=O)Cn1c2c(c3ccccc31)C[C@H](N(C)C)CC2 39214086 UNLUDNLXOLISML-CYBMUJFWSA-N 300.402 2.623 0 1 DFAF CC(C)(C)OC(=O)NC[C@@H](NO)c1c[nH]c2ccc(F)cc12 71334703 BXQQNKYKEHANIO-CYBMUJFWSA-N 309.341 2.852 0 1 DFAF CC(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@@]3(C)C[C@@H](O)[C@@]4(CO)C[C@H]4[C@@H]3[C@@H]12 136047873 JAYDSYVXWHKZDH-MUOQQGGZSA-N 322.489 2.825 0 1 DFAF CCOc1cccc(CC/C=C2\SC(=O)N(CCN)C2=O)c1 82156658 ZFQRTVNROBIRBE-ZSOIEALJSA-N 320.414 2.556 0 1 DFAF COc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1 40951596 IMSIRAFLQWGKLO-WBVHZDCISA-N 302.418 2.701 0 1 DFAF CC[S@@](=O)C(=O)N(CCCC[S@](C)=O)c1ccccc1 96931506 SAMDQYGUXJXMJX-UXHICEINSA-N 315.460 2.540 0 1 DFAF Nc1nccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12 586982664 NXXHBWWZPWJWOE-UHFFFAOYSA-N 317.146 2.782 0 1 DFAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccnc(N)c3[nH]2)c1 587050777 QNRLPXOTRPPYIT-UHFFFAOYSA-N 301.737 2.819 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCNC2)N1 587798678 VCZPOWKOOVSACC-LKFCYVNXSA-N 313.214 2.701 0 1 DFAF COC(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1OC 586888613 WVPZKTMKLANNNU-JTQLQIEISA-N 316.357 2.975 0 1 DFAF Cc1cc2c(cc1F)[C@@H](CN1C(=O)c3ccccc3C1=O)NCC2 962094650 UCVJFLUODMIAKU-QGZVFWFLSA-N 324.355 2.617 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1ccncn1)N(C)[C@H](C)C2 962570057 MYIDTPQSEWAKFS-KZULUSFZSA-N 313.401 2.634 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnco3)nc21 5842011 ZQOJAUJXGGBOGN-UHFFFAOYSA-N 321.340 2.880 0 1 DFAF O=C1c2c(-c3ccc(O)cc3)ccc3cccc(c23)[C@@H](O)[C@H]1O 13462469 HQIRTAPJDZWJHS-IEBWSBKVSA-N 306.317 2.803 0 1 DFAF endogenous,in-man C/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729692 VFBOMVFYXGCRGR-XBGMYJNYSA-N 308.355 2.909 0 1 DFAF CCN(C)C(=O)Nc1cccc(NC(=O)c2cccnc2O)c1 1857612557 CYTWTOBZWUTBAV-UHFFFAOYSA-N 314.345 2.523 0 1 DFAF CNC(=O)c1ccc2cncc(-c3ccc4c(cnn4C)c3)c2n1 584616015 QDMGVWHKVHTJPB-UHFFFAOYSA-N 317.352 2.543 0 1 DFAF Cc1ccc(CN2CC[C@H](CO)N(C)c3cccnc3C2)s1 2356374485 XQVFYXDDCKAFQN-CQSZACIVSA-N 317.458 2.655 0 1 DFAF Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCN)c1 29389701 GTIRMLVJYUTYOD-UHFFFAOYSA-N 320.414 2.523 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc(Cl)c2)C1 61895718 UEEBPQUIAHOSPM-INIZCTEOSA-N 308.809 2.718 0 3 DFAF COC(=O)c1cnc(NCCCN2CCCC2)c2ccccc12 21650040 BXYRTDGRRDBNMH-UHFFFAOYSA-N 313.401 2.919 0 1 DFAF C[C@H](Oc1cccc2nc(N)nc(N)c12)c1ccc2c(c1)OCO2 28971593 WZIVHCKSJBZIMF-VIFPVBQESA-N 324.340 2.663 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CCC[C@@H]12 2356515793 ZZKBUKZZLOZSSZ-PQLPPSLNSA-N 306.446 2.930 0 1 DFAF CC[C@@H]1C[C@]2(CC)OC(=CC(=O)OC)[C@]3(CC)OC(=O)[C@H]1[C@@H]23 2356641249 KDYHKOBFPGRFTR-DYOCQVBASA-N 308.374 2.590 0 1 DFAF COc1cc(O)cc2c1CCN1CCC3=CC[C@@H](OC)C[C@]321 14929112 RDXIEGVPUDECJS-KDOFPFPSSA-N 301.386 2.593 0 1 DFAF biogenic COc1ccc(C2=[N+]([O-])c3ccccc3N3CCC[N+](C)=C23)cc1 40848463 RMAHZOOGWZVZFR-UHFFFAOYSA-N 322.388 2.591 0 1 DFAF COCn1c(C)cc2cc(NC(=O)c3cccnc3N)ccc21 618009852 LOTJQGOGHYQQIM-UHFFFAOYSA-N 310.357 2.783 0 1 DFAF CS(=O)(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1 586885232 LGKBDSWZGTVRBQ-JTQLQIEISA-N 306.387 2.583 0 1 DFAF Cc1c(-c2cnn(C)c2C)[nH]c2ccc(S(C)(=O)=O)cc12 587651215 NXIGBXOXUQPMNH-UHFFFAOYSA-N 303.387 2.589 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](O)C2)N1 587830613 FCEDUGNNSBVJCI-IPURGOFSSA-N 314.198 2.863 0 1 DFAF COC(=O)[C@@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442310 JRWKDXKNSZJDLD-ZEWFUEFWSA-N 316.353 2.545 0 1 DFAF CCn1ncc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1F 963642643 ZBGJVNGLWXEWTH-MGPLVRAMSA-N 319.380 2.683 0 1 DFAF CCCc1nnc(-c2cn3c(C)c(CC)c(OC)nc3n2)o1 13822393 AFUFONYDYKNHDE-UHFFFAOYSA-N 301.350 2.611 0 1 DFAF c1cnc(N2CCC([C@H]3CCN(Cc4ccncc4)C3)CC2)nc1 11937083 SRAMQVMHAUNZAF-SFHVURJKSA-N 323.444 2.610 0 1 DFAF Cc1ccc(C(=O)c2cccc3c(=O)cc(C(=O)O)[nH]c23)cc1 169314490 LVKFVARFKQPEQG-UHFFFAOYSA-N 307.305 2.766 0 1 DFAF COc1cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(OC)c1 153608831 MJQUZVRVCHUFDY-UHFFFAOYSA-N 316.309 2.571 0 1 DFAF Nc1ccc(C[C@@H](C(=O)O)c2cn(C3CCCCC3)cn2)cn1 38277935 XHKJBNCTUYFLDC-CQSZACIVSA-N 314.389 2.776 0 1 DFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C1)N2C 2356331626 LWJJYAYQOTXATC-AALSBFMBSA-N 323.433 2.689 0 1 DFAF O=C1c2ccccc2-c2c(N3CCNCC3)nc3ccccc3c21 29055527 SVZBOBZQWMIAFI-UHFFFAOYSA-N 315.376 2.856 0 1 DFAF O=C1c2cccc(Cl)c2C(=O)N1CCCCn1ccnc1 27899682 FLJNFPBBPRXOBG-UHFFFAOYSA-N 303.749 2.613 0 1 DFAF Cn1c(-c2c(O)c3ccccc3n(C)c2=O)nc2ccccc21 101209971 ZDQDOKWXXVKASN-UHFFFAOYSA-N 305.337 2.798 0 1 DFAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61930287 QIVRJONAOMHKAB-RUJXFNLJSA-N 300.402 2.606 0 3 DFAF COc1cccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)c1 27979741 CAHQAXRCSXNZRF-UHFFFAOYSA-N 324.384 2.633 0 1 DFAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(OC)cc1 136719668 AUIYTQCQFPAFCD-WYXSWZBYSA-N 313.397 2.734 0 1 DFAF COc1ccc([C@@](O)(Cn2cncn2)C[Si](C)(C)C)cc1 195946115 SOPRGMNDJUZLED-OAHLLOKOSA-N 305.454 2.513 0 1 DFAF CCCCCCNC(=O)c1c(O)c(=O)[nH]c2c(F)cccc12 84668804 YESVCTSTLOVSAI-UHFFFAOYSA-N 306.337 2.683 0 1 DFAF O=C(Nc1ccccc1F)c1c(O)c2cccc(F)c2[nH]c1=O 95559513 OJOUUMRTCVUPKM-UHFFFAOYSA-N 316.263 2.764 0 1 DFAF Cc1cc(C)n(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)n1 653728723 WJNCHWOOYDWDJT-UHFFFAOYSA-N 315.764 2.814 0 1 DFAF O=C(c1ccccc1F)n1ncc2ccc(Cl)cc2c1=O 587652087 VUVWIJFJXHYEPV-UHFFFAOYSA-N 302.692 2.878 0 1 DFAF COc1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2n1 587167127 NECYQUFMINHMEN-BQYQJAHWSA-N 312.304 2.758 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnccn1 587587141 LGQDGKRYPADWEI-QAPCUYQASA-N 320.304 2.885 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587963866 UVXQKHZDZMJIEB-STQMWFEESA-N 315.417 2.661 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cc(Cl)cnc3[nH]2)cc1 587961706 OBKFMQFERQUCHQ-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)C2CC3CC1CC(C2)C3=O 587402849 AOXYRDFRFXMSFL-UHFFFAOYSA-N 311.381 2.916 0 1 DFAF Nc1cc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2cc1N 587138339 IDDNPGYFUIRKBN-UHFFFAOYSA-N 306.291 2.930 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(F)s1)NCC2 962934189 VSPLSXONXCVEPM-HNNXBMFYSA-N 304.390 2.824 0 1 DFAF Cc1ccc2cccc(O)c2c1CC[C@@H]1C[C@@H](O)CC(=O)O1 14711418 WPIRBMJVHYVQRJ-ZIAGYGMSSA-N 300.354 2.853 0 1 DFAF biogenic c1cncc(OC2CCN(CCn3cc4ccccc4n3)CC2)c1 19113210 JFUYPXLUMVEMKF-UHFFFAOYSA-N 322.412 2.975 0 1 DFAF CC(C)CN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO 169333624 VBLQYENPHBJBAS-MKXGPGLRSA-N 308.510 2.980 0 1 DFAF CC(C)C1=NN=C2C(=O)N=C(Cc3cccc(Cl)c3)N=C21 169706126 DBAXWZUKSRJJLD-UHFFFAOYSA-N 300.749 2.729 0 1 DFAF Nc1nc(Cl)cc(NCC2(CO)CC(c3ccccc3)C2)n1 1645740 GCEPYXIYONHYEE-UHFFFAOYSA-N 318.808 2.680 0 1 DFAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1C[C@@H](O)C1 101885998 YUVRLLXDRZBHMM-HAQNSBGRSA-N 319.368 2.698 0 1 DFAF COc1cccc(-n2nnc3sc4c(c3c2=O)CCCC4)c1 66252517 ANYJIKKONQTRSQ-UHFFFAOYSA-N 313.382 2.730 0 1 DFAF CC(=O)O[C@@H]1C=C(C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2 2356492998 IAFGRUKVDHTZPP-UKRRQHHQSA-N 302.326 2.937 0 1 DFAF Oc1ccc2nc(-c3ccccc3)nc(N3CCOCC3)c2c1 33909171 GOCYUTRHNPXKRQ-UHFFFAOYSA-N 307.353 2.839 0 1 DFAF COc1cc(O)cc(O)c1C(=O)CCc1ccc2c(c1)OCO2 15113857 IHHOUZQOMVPTMQ-UHFFFAOYSA-N 316.309 2.651 0 1 DFAF biogenic COc1c(O)ccc2c1OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4 14763418 UXAJJVDCDOFKCY-ZUZCIYMTSA-N 314.293 2.739 0 1 DFAF biogenic O=C1O[C@@H](c2cc(O)cc(O)c2)C(c2ccc(F)cc2)=C1O 40422023 CIBAEQOJADMANO-HNNXBMFYSA-N 302.257 2.804 0 1 DFAF COc1ccc(C(=O)[C@H]2CN=C3C(C)=CC=CN3C2)cc1OC 43071430 PSKITQPPXCVYFG-AWEZNQCLSA-N 312.369 2.690 0 1 DFAF Cc1cnc(N2CCN(C)CC2)nc1NC1CCC(C)CC1 82202111 RSEVELXIEXQRMN-UHFFFAOYSA-N 303.454 2.527 0 1 DFAF C[C@@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)[C@@H]3O 238773564 LPOXGUVBIVOTBZ-XKFBJQMHSA-N 320.473 2.889 0 1 DFAF C[C@H]1CC(=O)NCC/C=C\C[C@H](c2cccc(Cl)c2)NC1=O 95661481 BQYJBJSRDCMRBE-NCJYXDBRSA-N 320.820 2.990 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)c(C)c1O)[C@@H](C2)C3=O 587453300 YDZAMOZTJLJVCW-SGTLLEGYSA-N 312.321 2.904 0 1 DFAF O=C(c1ccc(N2CCOCC2)nc1)c1coc2ccccc12 587280720 UWUQLIKPBSFCPW-UHFFFAOYSA-N 308.337 2.895 0 1 DFAF COC(=O)C[C@@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442698 KQOJSGYDJMHUKF-SRBZOADZSA-N 316.353 2.545 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@]1(CCc2ccccc21)C3 587562428 ZZTZXPMUCRBGOI-LJQANCHMSA-N 319.364 2.809 0 1 DFAF O=C(Cc1ccsc1)n1ncc2ccc(Cl)cc2c1=O 587653533 IXBOZFFPXYMHOG-UHFFFAOYSA-N 304.758 2.994 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)/C=C/c2ccco2)[C@@H]1C 5113203 ISHXVBNQBLMUMA-SHIOXCKKSA-N 305.374 2.777 0 1 DFAF C/C(CO)=C(\C)CC/C(C)=C/Cc1cc(C(N)=O)ccc1N 13375999 RFDBKSVEWUBBHM-PWGXZHICSA-N 302.418 2.965 0 1 DFAF CC(=O)Nc1cccc2c1C(=O)c1c(-c3cccnc3)n[nH]c1-2 13492183 SIUUQHAYCISJBM-UHFFFAOYSA-N 304.309 2.642 0 1 DFAF C[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]23C)[C@@H]1C(=O)O 2356419186 JLXAODOFGNQHBT-CDWQEJTLSA-N 322.445 2.838 0 1 DFAF Cc1cnn(C)c1CCC(=O)NCc1ccc(F)cc1Cl 58603344 SYVOIOAFOLFWKB-UHFFFAOYSA-N 309.772 2.770 0 1 DFAF C[C@H](NCc1ccc(OCc2ccccc2Cl)cc1)C(N)=O 53073821 QWRXERHYJYREES-LBPRGKRZSA-N 318.804 2.882 0 1 DFAF COc1ccccc1CNC(=O)c1ccc2c(F)nccc2n1 29248181 SMLAUIVKJMXZTP-UHFFFAOYSA-N 311.316 2.708 0 1 DFAF CC(C)CC(=O)N[C@H](C)[C@H](c1cccs1)N1CCOCC1 23180844 PDKRAWNBODSPNG-CZUORRHYSA-N 310.463 2.672 0 3 DFAF CCc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)n2ccccc12 29562693 VRGYEWTUFMDEEG-MQVJKMGUSA-N 311.429 2.857 0 1 DFAF COc1ccc([C@@H](C)C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)cc1 29404092 VZQHPEXVJMIOGM-XIWBLNCNSA-N 303.402 2.967 0 1 DFAF CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1 14680628 KYBOBXNXZQTAKA-KBAYOESNSA-N 313.482 2.950 0 1 DFAF biogenic CN1O[C@@](C)(CC(=O)N2CCCC2)N=C1c1cccc(Cl)c1 74374196 FQYJLEMPAXAIPZ-INIZCTEOSA-N 321.808 2.692 0 3 DFAF COc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1 73198304 SCECXPYERIUNDX-UHFFFAOYSA-N 324.336 2.738 0 1 DFAF Cc1nc2nc(CNc3ccccc3Cl)nn2c(O)c1C 253496722 YTZDTKACTXICTM-UHFFFAOYSA-N 303.753 2.712 0 1 DFAF COc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1 653675506 FUERVLBQOQMQRF-UHFFFAOYSA-N 318.336 2.760 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C[C@@H]1CCCCN1)[C@@H](C2)C3=O 587439079 JEGLWIDBMRXBCP-YEWDVWPNSA-N 301.386 2.734 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3cc(OC)ncc3[nH]2)cc1 587937552 PFUSDSRRGJQCLT-MGPLVRAMSA-N 313.357 2.812 0 1 DFAF CCC1(CC)OC[C@H]([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)O1 587454409 UCNSIYNUCRHRPI-SUYBPPKGSA-N 318.369 2.743 0 1 DFAF O=C(O)/C=C/C=C\c1nc2nc(Cl)nc(C(F)(F)F)c2[nH]1 587966293 AXDVKSFJVGAQGV-HSFFGMMNSA-N 318.642 2.679 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnn(CCF)c1C)[C@@H](C2)C3=O 587424898 XJPYKOIZYMUJPI-YVEFUNNKSA-N 316.332 2.658 0 1 DFAF CCOc1n[nH]c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1Cl 587065703 XSADQHBPUURQHL-UHFFFAOYSA-N 318.724 2.587 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4nccn4c1)[C@@H](C2)C3=O 587437010 VKNIHNPOTPEYGG-UGSOOPFHSA-N 306.321 2.832 0 1 DFAF N=C(N)c1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1 587058752 YYSALXPRGSWCGG-LBPRGKRZSA-N 313.792 2.743 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(Cl)ccnc2[nH]1 586960298 AWGHXXZFWMWHDY-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF O=C1O[C@@H]2CCCC[C@@H]2[C@@H]2C[C@]34CCCC[C@@H]3[C@@H](C(=O)O4)[C@H]12 5566949 VJVQBNQLZLZAHA-JUAUMTFCSA-N 304.386 2.840 0 1 DFAF CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 13521848 CAVCWRXFMNCBCM-UHFFFAOYSA-N 304.375 2.775 0 1 DFAF in-vivo CCCC[P@](=O)(O)C[C@](O)(CN)c1ccc(Cl)cc1 13743038 KHMHPHVZKJRYNS-CYBMUJFWSA-N 305.742 2.557 0 1 DFAF O=C1N[C@@H](C(=O)O)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1 13808797 CMYVGFHFZHAJLK-LSDHHAIUSA-N 315.300 2.675 0 1 DFAF Cc1cccc(C(=O)N2CCC[C@]3(O)c4ccccc4N(C)[C@H]23)c1 1857607252 FVTSRFFUFRDZGC-UXHICEINSA-N 322.408 2.895 0 1 DFAF COc1ccc(C(=O)c2c[nH]c(=N)n2-c2ccc(F)cc2)cc1 1857773560 JFUAYLGCAQZUBT-UHFFFAOYSA-N 311.316 2.664 0 1 DFAF COc1cccc(F)c1CCNC(=S)Nc1nccs1 13744875 MCJWFYQBNIPBAD-UHFFFAOYSA-N 311.407 2.820 0 1 DFAF CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O 3814523 ONJHHYBWKLDIFI-UHFFFAOYSA-N 324.398 2.562 0 1 DFAF investigational COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC(=O)C[C@H]12 6482738 SAASRGGXVBMYBA-NNFUDEMPSA-N 313.397 2.804 0 1 DFAF Cc1ccc2c(c1)ncn2-c1cccc(NC2CCNCC2)n1 29044461 OHKMNZPHWRUMIO-UHFFFAOYSA-N 307.401 2.893 0 1 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@H]3CN(C)CC[C@@H]32)cc1 26189113 IBOKCPCSTRHEMU-BHYGNILZSA-N 302.418 2.545 0 1 DFAF Cc1cc(Nc2ccc3c(=O)cc(C)oc3c2)n2ncnc2n1 100408822 LVJXULJLNCBDTN-UHFFFAOYSA-N 307.313 2.591 0 1 DFAF COc1cc(C=Cc2cc(O)cc(O)c2)cc(O)c1CCO 2356665275 ALEUEDXIZPZRRD-UHFFFAOYSA-N 302.326 2.517 0 1 DFAF OC[C@H]1CC[C@@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)O1 27329583 LJVLCPAERQVQOL-MFKMUULPSA-N 322.796 2.719 0 1 DFAF Cc1nn(-c2ccc(Br)cc2F)c(=O)n1C(F)F 34331737 RCUIPCKELXSPGH-UHFFFAOYSA-N 322.084 2.639 0 1 DFAF CSc1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1 45349064 CQADCPOYZDVTID-UHFFFAOYSA-N 311.362 2.681 0 1 DFAF CCOC(=O)c1cc2c(ccn3c(Br)cnc23)[nH]1 49115653 WIJWPXHAPBVKGL-UHFFFAOYSA-N 308.135 2.755 0 1 DFAF CCNc1ncc(C(=O)NCCn2c(C)cc3ccccc32)cn1 95389045 FAHUHZWWXMKYJU-UHFFFAOYSA-N 323.400 2.602 0 1 DFAF Cc1nccc(CN2Cc3nccn3C[C@@H]2c2ccccc2)n1 257247261 IYEDNLBBTPWQPT-QGZVFWFLSA-N 305.385 2.739 0 1 DFAF CS(=O)(=O)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905020 FYJDDCYVYKUWIU-UHFFFAOYSA-N 302.355 2.715 0 1 DFAF O=C(O)c1cc(F)cc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895484 JHHGPXGDHTWLCD-UHFFFAOYSA-N 318.348 2.985 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)c(F)cc1F 587368486 RAPCPYJTLHHRIX-UHFFFAOYSA-N 307.231 2.829 0 1 DFAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CO 587397768 AXLSOMSMPZLZKV-QGZVFWFLSA-N 313.353 2.785 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1ccco1)CC2=O 587481079 MFXBNQBHEVHYOM-QGZVFWFLSA-N 316.309 2.883 0 1 DFAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCCO3 586908572 RYKVQBPSQIEPTL-SNVBAGLBSA-N 324.336 2.915 0 1 DFAF CCOCc1ccc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)o1 586903996 XCAWUNBUZBQADU-UHFFFAOYSA-N 320.370 2.763 0 1 DFAF Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)Nc2c1ccc(F)c2C 962087142 CTMKKWDVAVYYCI-SFHVURJKSA-N 314.335 2.923 0 1 DFAF COc1ccc2c(c1O)OC[C@@H]1c3ccc(O)c(OC)c3O[C@H]21 14763467 AHWUIMDBTDTTRI-QMTHXVAHSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CCc1c(C)nc2nc(NCc3ccc(Cl)cc3)nn2c1O 15668909 QCZKADHPRTZWQG-UHFFFAOYSA-N 317.780 2.966 0 1 DFAF COc1ccc(Cl)c2c1[C@@H](C)C[C@@H](CN1CCOCC1)C2=O 169319344 CASOVVBQYQXFFL-RYUDHWBXSA-N 323.820 2.987 0 1 DFAF O=C(NCCn1ccc(-c2ccccc2F)n1)N1CCCCC1 1857573554 WGARTPBHAATCOT-UHFFFAOYSA-N 316.380 2.885 0 1 DFAF CC1(C)[C@H](C(=O)N2CCc3n[nH]cc3C2)[C@H]1c1ccc(F)cc1 1857642493 QVCDNJXDFBDGEU-CVEARBPZSA-N 313.376 2.873 0 1 DFAF N[C@H]1CC[C@@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 101428680 ADMFLILDQJSEIK-HAQNSBGRSA-N 308.389 2.702 0 1 DFAF COc1cc([C@@H](O)c2nc(-c3cnn(C)c3)cs2)ccc1F 61926385 GDHVQRDWHRUCCY-CQSZACIVSA-N 319.361 2.773 0 3 DFAF COc1cccc([C@@H]2SCC(=O)N2CCN2CCCCC2)c1 33529696 YFZOTHMHFONNAU-KRWDZBQOSA-N 320.458 2.755 0 1 DFAF CCOC(=O)Cn1c2c(c3ccccc31)C[C@@H](N(C)C)CC2 39214085 UNLUDNLXOLISML-ZDUSSCGKSA-N 300.402 2.623 0 1 DFAF Cc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C 49053512 JVTBQWWKNGNYAV-UHFFFAOYSA-N 310.377 2.800 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccc(Cc2cccc(F)c2)s1 40547947 BRJJEMWQVHBCBM-UHFFFAOYSA-N 306.314 2.705 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586892543 RPWIHAIUMYFCRF-MRXNPFEDSA-N 312.325 2.512 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OC)n1 587393178 CQKHWRCMYKLNTC-AWEZNQCLSA-N 314.341 2.696 0 1 DFAF CCCC(=O)O[C@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438720 HKQLNZZTUYCTPF-ZEWFUEFWSA-N 318.369 2.933 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccn(CC4CC4)n1)[C@@H](C2)C3=O 587431401 KJEBFCPWXKKXKI-SCLBCKFNSA-N 310.353 2.790 0 1 DFAF FC(F)(F)c1nc(Cl)[nH]c2nc(C3CC4(COC4)C3)nc1-2 586917358 SSPPXAAOEIQJNQ-UHFFFAOYSA-N 318.686 2.871 0 1 DFAF CCNC(=O)CCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587231522 XXZYNFRBOQIORY-UHFFFAOYSA-N 303.259 2.790 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O)nn1)CC2=O 587485940 SFEWNFKLVOVZCG-AWEZNQCLSA-N 300.314 2.547 0 1 DFAF CCC[C@@]1([C@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443331 ONDZBQYKCUYLPV-ZEWFUEFWSA-N 318.369 2.791 0 1 DFAF COC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587789628 DBBHAGPJZBWXIT-ISVAXAHUSA-N 302.187 2.984 0 1 DFAF COCOC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587810719 VRVKGHMKVWEOKW-LDYMZIIASA-N 318.186 2.784 0 1 DFAF Nc1cc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2cc1N 586911970 BFDIICYIJXHECY-UHFFFAOYSA-N 324.384 2.529 0 1 DFAF O=c1[nH]c(=O)c(-c2ccccc2)c2c(c1-c1ccccc1)OCO2 15121914 LUICKNVDPFXVDI-UHFFFAOYSA-N 319.316 2.798 0 1 DFAF biogenic COc1cc2c(cc1OC)[C@H](C)N([C@H]1CCCC[C@H]1O)CC2 1857536978 BTTDLULWNCARCO-VBNZEHGJSA-N 305.418 2.926 0 1 DFAF COc1cc2c(cc1O)[C@H]1c3cc4c(cc3C[C@H]2N1C)OCO4 2356376351 SAGDJEBUJOIANS-FZKQIMNGSA-N 311.337 2.762 0 1 DFAF CCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1 6519892 QNARKNZMINPTMH-VQHVLOKHSA-N 323.381 2.552 0 3 DFAF Cn1c(=O)c2cc(C(=O)N3CCCC3)sc2c2ccccc21 6771881 DMHMNLULNSZGCS-UHFFFAOYSA-N 312.394 2.989 0 1 DFAF CNc1ccc(-c2cn3cc(SCC(N)=O)ccc3n2)cc1 28710766 SUOPSPSCVYUWBO-UHFFFAOYSA-N 312.398 2.620 0 1 DFAF N=C(N)c1ccc(-c2cccc(-c3ccc(C(=N)N)cc3)n2)cc1 66099756 WHCNDAOEGPLGIM-UHFFFAOYSA-N 315.380 2.984 0 1 DFAF CC[C@@]12CCCN3C(=O)C(=O)O[C@@]31c1c([nH]c3ccccc13)CC2 2356442685 MIIHWGMQEHFNQG-RBUKOAKNSA-N 324.380 2.843 0 1 DFAF CCCCCCOc1cccc(N[C@H]2C[C@H](O)[C@H](O)CO2)c1 4035935 IMFNPJKXFSYJIC-GVDBMIGSSA-N 309.406 2.526 0 1 DFAF CC[C@@H](c1nc(N(C)C)[nH]c(=O)c1C)c1c(F)cccc1F 28866687 AJRJTFQSUQGEMH-SNVBAGLBSA-N 307.344 2.964 0 1 DFAF COc1cc2c(c(O)c1OC)C(=O)C[C@@H](c1ccc(O)cc1)O2 13704496 DEOJMRBCCZJDEC-LBPRGKRZSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro CCCCN1C(=O)[C@H]2CC(=O)C[C@@H](C3CCCCC3)[C@@H]2C1=O 45193353 QBYGDLDPMIWZSL-JYJNAYRXSA-N 305.418 2.947 0 1 DFAF CC[C@]12CCCN3CC[C@]4(O)c5ccccc5N(C(=O)CC1)[C@@]324 238788494 DUUKAPWRHRHNBO-FHWLQOOXSA-N 312.413 2.607 0 1 DFAF CCOC(=O)C[C@@H]1C(=O)Nc2ccc(OC(F)(F)F)cc21 653885937 DJWLDXZTMLRDOU-VIFPVBQESA-N 303.236 2.574 0 1 DFAF Clc1ncc(-c2nc3cc(Br)cnc3[nH]2)cn1 587086068 QXYBESGBEGQFMO-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(Br)o3)nc12 587006994 UDOWXORBYBWSCR-UHFFFAOYSA-N 306.119 2.684 0 1 DFAF Cc1ccc2c3c(cc([C@H](N)NO)nc13)-c1ccccc1C2=O 586996681 OXWJUIYBWMLCAI-GOSISDBHSA-N 305.337 2.691 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccnc1C(=O)O)O2 587393696 KEVKIYPXLDBJRM-QGZVFWFLSA-N 312.325 2.551 0 1 DFAF COC(=O)C[C@]1(c2ccco2)CC(=O)c2cc(C)cc(N)c2O1 587411486 JTSNUYOXWMMQER-KRWDZBQOSA-N 315.325 2.594 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc([C@@H](N)N=O)ccc2[nH]1 587929456 KBWPDDZVTBMZAO-INIZCTEOSA-N 324.340 2.721 0 1 DFAF Nc1cc(F)c(-c2nc3cc(Br)cnc3[nH]2)cc1N 587136797 WAKBNDWNGMVXSU-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF CN(C)c1ncccc1-c1nc2cc(F)c(C(=O)O)cc2[nH]1 587196227 UVYOEHNELQVOOG-UHFFFAOYSA-N 300.293 2.528 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)cnc2[nH]1 587961440 FYIOOIIUGCCXMA-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF Cn1nnc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1C(F)F 587129223 UBFCQNZBZSGBOI-UHFFFAOYSA-N 319.102 2.998 0 1 DFAF CCC1([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CCOCC1 963488775 FQMDUZXZUCHRDF-XJKSGUPXSA-N 319.401 2.547 0 1 DFAF CCC1([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)CCOCC1 962891373 AGDSICQLAMTYTR-GJZGRUSLSA-N 307.365 2.673 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@H]1N(C)C)N(C)[C@@H](C)C2 962559262 BQUCKIPRGWZQQZ-URKNILKWSA-N 318.461 2.890 0 1 DFAF COc1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1 5242482 XJVKNGAPBLPEDN-UHFFFAOYSA-N 323.381 2.707 0 1 DFAF CCCn1c(=O)c2[nH]c(-c3ccccc3)cc2n(CCC)c1=O 12405594 UBJAFKSHHKGNMT-UHFFFAOYSA-N 311.385 2.978 0 1 DFAF O[C@@H]1CCN(c2ccc3ncc(-c4cc5ccccc5o4)n3n2)C1 205262711 WKXBVMFSPVTVCX-CYBMUJFWSA-N 320.352 2.714 0 1 DFAF O=C(c1ccccc1)N1CCn2nc(-c3ccc(F)cn3)cc2C1 1857612880 SZBZBKMPUZKEJH-UHFFFAOYSA-N 322.343 2.740 0 1 DFAF CC(C)Oc1cc(C(=O)NCCCN(C)C)c2ccccc2n1 1857615535 XTIKZWYPEFCQDG-UHFFFAOYSA-N 315.417 2.704 0 1 DFAF O=C1Sc2cc3ccccc3cc2C(=O)N2CCS[C@@H]12 6584540 KDSWEGBWFQAECO-AWEZNQCLSA-N 301.392 2.987 0 1 DFAF CN1c2ccccc2[C@]2(O)C(=O)[C@]1(C)[C@@H]1Cc3ccccc3[C@@H]12 102853121 OQRGYEPYQTUFPV-DJABAAGCSA-N 305.377 2.622 0 1 DFAF CN(C)CCO[P@](=O)(O)Cc1ccc(Br)cc1 103250449 QVZBSDMSNRZCJT-UHFFFAOYSA-N 322.139 2.713 0 1 DFAF CCCCCCNC(=O)c1cnc2ccc(C(=O)O)cc2c1O 29551188 PIWIDYBNOVHDBW-UHFFFAOYSA-N 316.357 2.949 0 1 DFAF CS(=O)(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1 117587401 YEZFFDXOEALMBX-UHFFFAOYSA-N 318.185 2.822 0 1 DFAF Cc1c(-c2ccc3n[nH]c(N)c3c2)nnn1Cc1ccccc1 63298275 UTFXYGYVDDLJER-UHFFFAOYSA-N 304.357 2.760 0 1 DFAF Cc1cccc(C(=O)N2C[C@H]3C(c4ccccc4)=NO[C@H]3C2)c1 74378205 RGMBOVUKIQNMCY-SJORKVTESA-N 306.365 2.870 0 3 DFAF OC[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(cc3c21)OCO4 13359467 DZUOHNCFUWDWBB-HNNXBMFYSA-N 312.277 2.960 0 1 DFAF biogenic C[C@H]1NS(=O)(=O)c2ccc(F)cc2O[C@H]1c1ccccc1 72137703 CYAUPLAYPGVRLG-MEBBXXQBSA-N 307.346 2.626 0 1 DFAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)OCc1ccccc1 45350630 DTGYQLDLIIBHHF-INIZCTEOSA-N 322.364 2.666 0 1 DFAF O=C(O)c1ccc2c(c1C(=O)NCc1ccccc1)C(=O)CCC2 40937663 BDEJLWJVZVPWAV-UHFFFAOYSA-N 323.348 2.834 0 1 DFAF Cc1ccc(CN2CCN([C@H]3C(=O)Nc4ccccc43)CC2)cc1 96299794 ZMGATMJPVZPSCU-LJQANCHMSA-N 321.424 2.806 0 1 DFAF COc1c(O)cc2oc(-c3ccc(O)c(C)c3)cc(=O)c2c1O 238736019 AOAPCDXPLWGVGI-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF COc1cc(O)cc2c1CCN1CCC3=CC[C@H](OC)C[C@]321 95910142 RDXIEGVPUDECJS-KSSFIOAISA-N 301.386 2.593 0 1 DFAF biogenic,in-vitro O=C(CCCCCCCO)Nc1c2sscc-2[nH]c1=O 95580688 HOXZANZAUXONIY-UHFFFAOYSA-N 314.432 2.874 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2cc3c(cc2[nH]1)OCCO3 586963801 QGUKDQLZRCRTFZ-SECBINFHSA-N 314.370 2.977 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn[nH]c1 587593262 INOBTZVMNDFMEQ-WMLDXEAASA-N 308.293 2.818 0 1 DFAF O=C(NCc1ccco1)[C@@H]1Cc2c(-c3ccccc3)ccnc2O1 1857580563 IUNZPHKIPSVHBD-KRWDZBQOSA-N 320.348 2.962 0 1 DFAF Cn1c(-c2ccncc2)nc2cnc(N=c3cc[nH]cc3)cc21 1857639003 WTFGUZFGLZKAEF-UHFFFAOYSA-N 302.341 2.591 0 1 DFAF CC1(C)[C@@H](C(=O)N2CCc3n[nH]cc3C2)[C@H]1c1ccc(F)cc1 1857642495 QVCDNJXDFBDGEU-HZPDHXFCSA-N 313.376 2.873 0 1 DFAF O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 28524948 GJMJJWLKXRWMKJ-UHFFFAOYSA-N 319.364 2.641 0 1 DFAF C/N=c1/sc2ccccc2n1C[C@@H](O)COc1ccccc1 102027928 JUXWZYZYZPAEDB-OYLHUBKDSA-N 314.410 2.673 0 1 DFAF CCn1c(-c2nonc2N)nc2c(-c3ccccc3)nccc21 28455394 JYZSQHAEJSRWLL-UHFFFAOYSA-N 306.329 2.750 0 1 DFAF Cc1noc(C)c1Cn1cc(NC(=O)Cc2ccccc2)cn1 115731125 VNWOEVYYILNNAE-UHFFFAOYSA-N 310.357 2.717 0 1 DFAF COc1cc(-n2ncnc2-c2ccccc2)cc(OC)c1OC 49112960 VAZBANJFRRTNCO-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccoc3)c2)cc1 84728712 AZGVCLHFJHUBLQ-UHFFFAOYSA-N 314.366 2.994 0 1 DFAF COC(=O)/C=C/C=C/[C@@H](O)C/C=C/CCC[C@@H](C)OC(C)=O 238738445 IHWLIPULVCVMGO-ORKDLQGJSA-N 310.390 2.701 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(C3CCC(N)CC3)nc2c1 587256316 FWBYGDKQWWLINX-UHFFFAOYSA-N 307.781 2.988 0 1 DFAF COC(=O)C[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H]1C 587398206 DDAJGBJBXYAYAI-FTLABTOESA-N 317.385 2.890 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)c1 587242754 QVMXVECICDLSHH-UHFFFAOYSA-N 309.325 2.810 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1c([nH]c2ccccc12)CC3 587556815 ZRGOKPVNJQDZLC-UHFFFAOYSA-N 304.309 2.683 0 1 DFAF Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1S(N)(=O)=O 587216854 OSRBXROWPHMDFW-UHFFFAOYSA-N 324.405 2.956 0 1 DFAF COc1ccc2c(=O)cc([C@H](O)Cc3ccc(O)cc3)oc2c1 1772658174 XEQJEYGUNAQTEL-MRXNPFEDSA-N 312.321 2.783 0 1 DFAF CC(C)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccccn1 4093563 MZMNBUATLOHAGD-UHFFFAOYSA-N 312.369 2.995 0 3 DFAF N=C(N)c1ccc(-c2ccc(-c3cccc(C(=N)N)c3)o2)nc1 27527268 KWPRZXMCINGIBT-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 2356503449 IBZYPBGPOGJMBF-QDEZUTFSSA-N 323.433 2.944 0 1 DFAF c1ccc2c(c1)Cn1c(cc3ccccc31)C(N1CCNCC1)=N2 34072398 KVTUXJSBLPLWJO-UHFFFAOYSA-N 316.408 2.987 0 1 DFAF CC(=O)O[C@@H]1O[C@@H]2OC=C(C(=O)CC=C(C)C)[C@@H]3CC[C@@H]1[C@@H]23 15210706 SMFSQRHRTNMEQB-GMKCAIKYSA-N 306.358 2.714 0 1 DFAF biogenic O=C(Nc1ccc(Br)cc1)O[C@H]1CN2CC[C@@H]1C2 43079351 OXEQYIPQOXHENY-SKDRFNHKSA-N 311.179 2.702 0 1 DFAF c1ccc(OCCNC[C@@H]2COC[C@@H](c3ccccc3)O2)cc1 40950884 ZUVHIOFWBBSJDZ-MOPGFXCFSA-N 313.397 2.812 0 1 DFAF Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)CNC4=O)c2nc1F 222374769 UAYKLVYFPJYTBE-QMMMGPOBSA-N 310.332 2.919 0 1 DFAF CN1C(N)=NC(=O)/C1=C/c1ccc(-c2cncc3ccccc23)o1 95755619 CLCMBHJQLASQEJ-NVNXTCNLSA-N 318.336 2.622 0 1 DFAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(O)nc(O)nc2[nH]1 587952096 LVSMPMYGHKIEOU-BBBLOLIVSA-N 306.366 2.811 0 1 DFAF Oc1ccc(O)n1CC1CCN(Cc2ccc(F)cc2)CC1 587946945 OCSOOTKCZHKKGG-UHFFFAOYSA-N 304.365 2.951 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@]1(F)CCOC1=O)CC2=O 587465693 JSXKKGKURXSXAP-DLBZAZTESA-N 322.332 2.724 0 1 DFAF Oc1nncc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231537 BQRRRQSFGKVKJJ-UHFFFAOYSA-N 321.340 2.608 0 1 DFAF Cc1nc2[nH]c(CCOCC3CC3)nc2cc1Br 587785190 YEALHVSDWFLSOE-UHFFFAOYSA-N 310.195 2.998 0 1 DFAF Cc1cnc(Cl)c2[nH]c(CSc3cccc[n+]3[O-])nc12 586970364 XZSNIUXSMXFOEV-UHFFFAOYSA-N 306.778 2.845 0 1 DFAF CN(C)C(=O)Cc1nc2cc(Cl)cc(Br)c2[nH]1 587196976 FEUWUKKKIDUXPA-UHFFFAOYSA-N 316.586 2.610 0 1 DFAF COC(=O)Nc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 587243053 CHFKPXOVNLYBIX-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF CCn1cc([C@]2(CC)NCCc3nc4ccccn4c32)c(C)n1 962989476 QKJPPFDFPXXTRE-SFHVURJKSA-N 309.417 2.658 0 1 DFAF CCn1cc([C@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)cn1 963602639 AHHSWXBJGYNRLQ-XIKOKIGWSA-N 315.417 2.718 0 1 DFAF NC(=O)c1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1 1772636538 BVMMXDPNJVFASA-IIAWOOMASA-N 311.360 2.595 0 1 DFAF Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)N(C)Cc1ccccc1)O2 5069977 IIROHAHLTGYHGV-KRWDZBQOSA-N 324.380 2.743 0 3 DFAF Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)O2 5069979 IIROHAHLTGYHGV-QGZVFWFLSA-N 324.380 2.743 0 3 DFAF Cn1cc(C2=NC[C@@]3(CCN4CCC[C@@H]3C4)O2)c2ccccc21 13451662 FSAPAZYAWGKWEB-AUUYWEPGSA-N 309.413 2.810 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 16890113 YQDZGFAYWGWSJK-KYQPOWKGSA-N 304.430 2.850 0 1 DFAF endogenous,in-man O=C(NCCn1ccc(-c2cccc(F)c2)n1)N1CCCCC1 1857547934 FQPNCKGGOWCYJI-UHFFFAOYSA-N 316.380 2.885 0 1 DFAF CCCCCCC1=NOC[C@@]1(C)C(=O)NCCN(CC)CC 4213534 DNNVIAYBNBLCAH-QGZVFWFLSA-N 311.470 2.807 0 1 DFAF CC=C(C)C(=O)O[C@H]1c2cc(C(C)=O)ccc2O[C@@H]1C(C)(C)O 2356464903 FQXIHYUDYIZZGU-HOTGVXAUSA-N 318.369 2.972 0 1 DFAF NCCCCCCNC(=O)c1nccc2c1[nH]c1ccccc12 64447190 GEFHNQHDSXLEGD-UHFFFAOYSA-N 310.401 2.965 0 1 DFAF CC[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(C)=O 2356850090 POBUZCPTKMKCIE-QGZVFWFLSA-N 314.385 2.723 0 1 DFAF COc1cccc(-c2csc(NCC(=O)NC(C)C)n2)c1 82192059 UZVUTYMSNDZBQQ-UHFFFAOYSA-N 305.403 2.755 0 1 DFAF O=Cc1ccc2c(c1)C[C@@H](Cn1cc(Cc3ccccc3)nn1)O2 45283523 DCBPSBPIEZGWPC-SFHVURJKSA-N 319.364 2.685 0 1 DFAF Cc1cnc(N2CCSCC2)nc1NCc1ccccc1 82201973 OMLBGRUZWBPKFK-UHFFFAOYSA-N 300.431 2.950 0 1 DFAF COc1cc2c3c(c1OC)[C@]1(C=C[C@H](O)CC1)C[C@@H]3N(C)CC2 95909442 NOMYLKFWQVBRFB-NJSLBKSFSA-N 315.413 2.585 0 1 DFAF biogenic,in-vitro N=C(N)c1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166639 FTJXRQREWCQJFU-BQYQJAHWSA-N 323.331 2.638 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c2n1 587134716 KZCYZEUUDXENDJ-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF COC(=O)c1cc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2cn1 587196632 WQPSMMVLCDJOOR-LLVKDONJSA-N 324.384 2.962 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cc(C(=O)O)co1)[C@@H](C2)C3=O 587451872 BXAQTMLSPHEWLB-GTNSWQLSSA-N 314.293 2.649 0 1 DFAF COc1cc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2cc1F 587243263 HXWUCLBJDNAHQT-UHFFFAOYSA-N 300.293 2.868 0 1 DFAF C[C@]1([C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587530525 CWKDKRSRQXUQHG-KBXCAEBGSA-N 300.354 2.852 0 1 DFAF C=C1Nc2scc(-c3cccs3)c2C(=O)N1CC(=O)O 958029480 DEHFXTGCGCBBOL-UHFFFAOYSA-N 306.368 2.900 0 1 DFAF CC(=O)[C@@H]1C(=O)c2ccccc2[C@@]12NCCc1cc(C)c(F)cc12 962370997 FWGJJBUWQHLNKF-QUCCMNQESA-N 323.367 2.925 0 1 DFAF CCCOc1cc(C[C@H]2CNC(=N)NC2=N)cc(OCCC)c1 13757864 HPNCAZXFCHZMRO-ZDUSSCGKSA-N 318.421 2.528 0 1 DFAF Cc1nc(CC(C)C)c2c(N3CCc4ncccc4C3)ncnn12 169711728 ACDIZGRFDLMEDE-UHFFFAOYSA-N 322.416 2.589 0 1 DFAF COc1cccc([C@H]2NC(=O)N=C3c4ccccc4C(=O)[C@H]32)c1 169726012 BNJTWXZNCKSAJY-LSDHHAIUSA-N 306.321 2.761 0 1 DFAF CC(C)N1CCC[C@@]1(C)c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857580471 JTDKFKHPBKLLLR-INIZCTEOSA-N 304.369 2.520 0 1 DFAF CC1=C[C@H]2OC(=O)[C@@H](CN3CC[C@@H](O)C3)[C@@H]2CCC(C)=CCC1 253853353 ADEOYAGFYMBCAE-VSZNYVQBSA-N 319.445 2.677 0 1 DFAF CCC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1 25921 QUJGIUVSBHNQHH-UHFFFAOYSA-N 319.839 2.794 0 1 DFAF COc1ccccc1Nc1oc2cc(=O)ccc-2cc1C(N)=O 4057512 WNTAJZFBVBYQTE-UHFFFAOYSA-N 310.309 2.596 0 3 DFAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCCCC1)=N2 101770101 RTSLSRIOFVBKNU-JOCHJYFZSA-N 323.418 2.648 0 1 DFAF CC[C@H]1C/C=C\C[C@H](c2ccccc2)NC(=O)CCC(=O)N1 100085036 SRVHLIXJHICTLS-SHUKXNKTSA-N 300.402 2.869 0 1 DFAF O=C1CC[C@@H]2[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 29222961 WYFRGINYFOBUFE-VVVONTASSA-N 309.409 2.705 0 1 DFAF c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1 29050282 JTCQOAITNDJYSA-IEBWSBKVSA-N 311.381 2.730 0 1 DFAF CC1=C[C@H](OC=C2C(=O)O[C@@H]3C4=C(CCC[C@H]4C)C[C@@H]23)OC1=O 2356500999 KHSREFIWULNDAB-FJCQRKNWSA-N 316.353 2.778 0 1 DFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]32)O1 2356864687 VYFGKSUQUAYCRF-PXJNTTKPSA-N 324.417 2.522 0 1 DFAF COc1ccc(Cc2nc(N)n(C)c2Cc2ccc(O)cc2)cc1 14611954 UKDSUTMIUKSRCH-UHFFFAOYSA-N 323.396 2.898 0 1 DFAF biogenic Cc1cc(C)c2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2c1 586931463 UWHXMOHBDVPZTM-UHFFFAOYSA-N 319.386 2.690 0 1 DFAF Cc1ccc(/C=C/c2nc3c(O)nc(S)nc3[nH]2)cc1F 587143898 CCNGEJSRZYMISR-SNAWJCMRSA-N 302.334 2.965 0 1 DFAF Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)N[C@H]1CCCC[C@@H]1C)O2 5069839 PQFYAEUUKARUPR-HEHGZKQESA-N 316.401 2.780 0 1 DFAF O=c1c2ccccc2c(-c2ccco2)nn1CCn1ccnc1 13600514 JSHQNCFPHPNNHA-UHFFFAOYSA-N 306.325 2.553 0 1 DFAF CCc1c(Sc2ccccc2)n(CC(C)C)c(=O)[nH]c1=O 13775988 UBUDUIAJQWFJAY-UHFFFAOYSA-N 304.415 2.906 0 1 DFAF O=C(CCc1nnc(S)[nH]1)Nc1cc(Cl)ccc1Cl 17191776 AZMGNIOPNFXTQV-UHFFFAOYSA-N 317.201 2.972 0 1 DFAF c1ccc(N=c2nc(N3CCOCC3)c3sccc3[nH]2)cc1 1857636023 GUBAZOXFYALPEC-UHFFFAOYSA-N 312.398 2.693 0 1 DFAF COc1cc(Cn2cnc3c(Cl)ncnc32)cc(OC)c1 1857750863 FJYSDXFSVZDSAE-UHFFFAOYSA-N 304.737 2.545 0 1 DFAF CCNC(=O)Nc1nccnc1OCc1cccc(Cl)c1 1857768985 JZZCHMGGDVSQAK-UHFFFAOYSA-N 306.753 2.850 0 1 DFAF C[C@H]1Cc2cc(N3CCCC3)ccc2-c2cc(=O)c(C(=O)O)cn21 1857770105 BTEHKWCDEKDTLU-LBPRGKRZSA-N 324.380 2.931 0 1 DFAF COC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)C[C@@H]2CC[C@H]1[S@]2=O 28642735 JLFVUZCFZROFLE-ISZKTVRMSA-N 314.353 2.521 0 1 DFAF CCN(CC)[C@@H](c1cccs1)c1c(O)[nH]c(=S)[nH]c1=O 20851644 GAXXDLXGAJDJLC-JTQLQIEISA-N 311.432 2.631 0 1 DFAF CCC(=O)Nc1nc2ccc(Cl)cc2n2c(CC)nnc12 26286787 FSGHWNVKFOQNJR-UHFFFAOYSA-N 303.753 2.842 0 1 DFAF CC[C@H]1CN(C(=O)c2ccccc2)CC[C@H]1CC(=O)NC1CC1 8299596 IFSIROBDRKAELH-HOCLYGCPSA-N 314.429 2.844 0 1 DFAF biogenic CC(=O)C[C@@H]1O[C@H](C)[C@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21 13460193 PKONROABJCPGSC-SFGNSQDASA-N 308.330 2.647 0 1 DFAF biogenic C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 263591519 CXGDRQWRJUSSAR-SODBBKGISA-N 308.462 2.722 0 3 DFAF CC(C)[C@H](c1nc2cnnc(O)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197764 NBZBVUGPYGCYHX-LLVKDONJSA-N 321.381 2.623 0 1 DFAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(CO)cc2[nH]1 587174438 JJQNIKAEEWNQKX-AWEZNQCLSA-N 324.359 2.918 0 1 DFAF Oc1nc(O)c2ccc(Cc3nc4ccccc4s3)nc2n1 587564329 PVCMZQOKKFDGPS-UHFFFAOYSA-N 310.338 2.637 0 1 DFAF Fc1cc(F)c2[nH]c(-c3cnc4ncnn4c3C(F)F)nc2c1 587127905 CSVYLOIUMPVPCL-UHFFFAOYSA-N 322.225 2.883 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc(N)o1)CC2=O 587472379 ICJLULXUXRYQGI-MRXNPFEDSA-N 302.330 2.796 0 1 DFAF CCCn1ccc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)n1 963614659 YDLFMSZQSNHUBB-KZULUSFZSA-N 315.417 2.934 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@H](COCc1ccccc1)NCC2 962927407 QWIGLKWSFMPVGT-LJQANCHMSA-N 324.424 2.792 0 1 DFAF CC(=O)O[C@H]1C[C@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5711958 OENWUPKAOPGLHR-AEFFLSMTSA-N 309.321 2.809 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)CC=C1CCN3CCC2 14721212 JKBKYSIMIARAEZ-KXBFYZLASA-N 315.413 2.983 0 1 DFAF biogenic,in-vitro C[C@H](C(=O)N[C@@H]1COc2ccc(F)cc2[C@H]1O)c1ccccc1 1857547542 BQSCKAGEIGVVHB-UXEPBGEESA-N 315.344 2.540 0 1 DFAF O=S(=O)(c1ccc2c(c1)Cc1ccccc1-2)N1CCSC1 387098 MURBAMRJJYLXAH-UHFFFAOYSA-N 317.435 2.953 0 1 DFAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC(=O)C[C@@H]12 6482702 SAASRGGXVBMYBA-JEWRLFTDSA-N 313.397 2.804 0 1 DFAF Cc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)cc1 8611820 RFGVOHVTXLSMLK-UHFFFAOYSA-N 321.380 2.805 0 1 DFAF CCN(CC)CCOc1ccc(-n2cc(C)ccc2=O)cc1 103233169 ZRQBGAIYKFLVIM-UHFFFAOYSA-N 300.402 2.867 0 1 DFAF O=C(O)[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 26493886 VWYAHJVWHHSLSR-QGZVFWFLSA-N 309.321 2.932 0 1 DFAF Cc1cc(O)c2c(c1)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@@H](O)[C@@H](O)C2=O 2356789107 CWPUHNJQKHPCQG-VAFSHSMTSA-N 318.413 2.775 0 1 DFAF C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1 33799769 MKWCEGSSHBBLJJ-UHFFFAOYSA-N 304.482 2.760 0 1 DFAF NC(=O)Cc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1 49049296 NSWKRQUUCDVVER-VGOFMYFVSA-N 312.756 2.861 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 263591550 RFMKWBMPDNCUNR-LBPVOGOSSA-N 306.446 2.930 0 3 DFAF O=C1N[C@@H]2S[C@@H]3CCCC[C@@H]3[C@@H]2C(=O)N1Cc1ccco1 618016459 PMOBLZIXKBLPCR-QNWHQSFQSA-N 306.387 2.579 0 1 DFAF CCCNC1=N[S@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 299804565 GCDYCARUWWTREO-IBGZPJMESA-N 319.217 2.794 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cncc(Br)c2[nH]1 587963586 OVHNNUWCWFWGDZ-SFYZADRCSA-N 308.179 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-n3cncn3)cc1)O2 587389379 AKYUCYAWFVUDSG-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF Nc1c(F)cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1F 587134854 PATWOGLKICPEME-UHFFFAOYSA-N 315.205 2.851 0 1 DFAF Cc1cc(Cc2nc3cnnc(O)c3[nH]2)ccc1Br 586977596 ROUMIKVKRQDHDX-UHFFFAOYSA-N 319.162 2.720 0 1 DFAF N[C@H](Cc1nc2ccc(CO)cc2[nH]1)c1ccccc1Cl 587057149 NVJQLOMMIIADMJ-CYBMUJFWSA-N 301.777 2.951 0 1 DFAF COC(=O)c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2n1 586898154 MPHQCNOEPPKFBR-UHFFFAOYSA-N 323.352 2.996 0 1 DFAF CCc1cc(O)nc(SCc2nc3ccnc(Cl)c3[nH]2)n1 586966892 PVFZBJWHVMHBCG-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF Oc1nc(O)c2ccc(-c3c[nH]c4nccc(Cl)c34)nc2n1 587369092 UMFYINBLFUTUMF-UHFFFAOYSA-N 313.704 2.633 0 1 DFAF N[C@@H](c1ccsc1)c1nc2ccc(Br)nc2[nH]1 587025498 NKVXSPPXRDJQMW-VIFPVBQESA-N 309.192 2.830 0 1 DFAF CCCn1nc(C)cc1[C@H]1NCCc2c1c(C(C)C)nn2C 962906405 FWYZLABTPJOORT-QGZVFWFLSA-N 301.438 2.694 0 1 DFAF COc1ccc([C@H]2CCN(C(N)=O)C2)cc1OC1CCCC1 6362 DXZXLXTURIDBSB-ZDUSSCGKSA-N 304.390 2.885 0 1 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccccc1F 103207772 RSIUAFMQYIXDQR-VIFPVBQESA-N 306.226 2.580 0 1 DFAF CCOC(=O)Nc1cc2c(c(NC(=O)OCC)n1)N=C(C)CN2 28101267 JJSRDHQCETVKFC-UHFFFAOYSA-N 321.337 2.736 0 1 DFAF CN(C)c1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1 28468330 DYGHRRHWHBBJPH-RLLQIKCJSA-N 324.424 2.801 0 1 DFAF N#Cc1ccc(N2C(=O)CC[C@@H]2[C@H](O)C(F)(F)F)cc1Cl 115765528 GIPXIANWYFSQAU-PWSUYJOCSA-N 318.682 2.630 0 1 DFAF Cc1ccnc2c(N[C@@H](C)CCCN)cc3c(c12)OCCO3 28019224 BAQIAANQWICKSC-LBPRGKRZSA-N 301.390 2.854 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)C)no1 29232590 DHDGTLYBWLYDEE-KBOKABMXSA-N 316.401 2.891 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N4[C@@H]3[C@@H]2C[C@@H]1[C@@H]4C(=O)OC 2356450262 NDMCSKPJAMKSOO-ZDMKNRLGSA-N 324.424 2.555 0 1 DFAF Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1 73200030 DNIKRHXQZCTYOD-UHFFFAOYSA-N 312.300 2.869 0 1 DFAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Nc1ccccc1 45357183 GGYGSHFEXPPXKX-OAHLLOKOSA-N 307.353 2.561 0 1 DFAF Cn1c(=O)c(-n2cc(-c3ccc(F)cc3)nn2)cc2ccccc21 84605159 DEWOBBJPUXUSLX-UHFFFAOYSA-N 320.327 2.925 0 1 DFAF Cc1cncn1CCCNC(=S)Nc1ccc2ncoc2c1 96271484 ORTFRYVBMYTAFH-UHFFFAOYSA-N 315.402 2.709 0 1 DFAF O=C(NCc1ccccc1)c1ccc2c(C(=O)O)ccc(O)c2n1 473149630 JNFGYRGYAUMXIV-UHFFFAOYSA-N 322.320 2.569 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncn2C)N1 587758796 YGNZAXAPBWSZDR-CLAHSXSESA-N 324.197 2.945 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc([C@H](C)O)s1)O2 587411939 GIHKLWRHFSSGTF-UFBFGSQYSA-N 304.371 2.794 0 1 DFAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1[C@H]3C[C@@H]2[C@H](C(=O)O)[C@H]31 587529512 OOQQHJDLFCCOKN-FDFUTURFSA-N 324.376 2.866 0 1 DFAF C[C@H](F)[C@H](N)c1nc2cccc(I)c2[nH]1 587124266 MFBLZOISGXZTLC-XNCJUZBTSA-N 319.121 2.525 0 1 DFAF NC(=O)c1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017989 SJQXEMZXIUENCQ-UHFFFAOYSA-N 324.365 2.969 0 1 DFAF COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)NCC3 13408965 POIRVLZGTSWEMG-NSHDSACASA-N 313.353 2.525 0 1 DFAF endogenous,in-man O=C(O)c1ccccc1C(=O)OC[C@@H]1CCCN2CCCC[C@@H]12 16958934 NNMQFPYZEFVSFA-BBRMVZONSA-N 317.385 2.806 0 1 DFAF CN(C)C(=O)CCN[C@@]1(c2ccccc2Cl)CCCCC1=O 1857535717 OSOJBNVCDMUKLO-QGZVFWFLSA-N 322.836 2.746 0 1 DFAF Cn1c(C(=O)NCCN2CCCCCC2)cc2sccc21 6804686 MRXJMXSDPMKGOF-UHFFFAOYSA-N 305.447 2.846 0 1 DFAF Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21 6817250 XGVAYIILABSFQJ-UHFFFAOYSA-N 312.350 2.556 0 1 DFAF O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1cccc(Cl)c1 101678077 PXNPRJOAPOHOEK-UHFFFAOYSA-N 320.776 2.964 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2[C@@H](O)c1c3[nH]c2ccccc12 2356667178 KDRFNXOMCKQGNV-QVAFBQAKSA-N 310.397 2.515 0 1 DFAF C[C@]1(C(=O)NCC2CC2)Cc2c(-c3ccccc3)ccnc2O1 61930174 SZYQUNWAWBTWEX-LJQANCHMSA-N 308.381 2.968 0 3 DFAF CN(C(=O)[C@H](N)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 34332542 WTLHJSNHSYNTKJ-OKZBNKHCSA-N 315.461 2.552 0 1 DFAF CC(C)=CCCC(C)=CCNCCCN(CCCN)CCCN 1911586883 KEPABEGBSVHEHB-UHFFFAOYSA-N 324.557 2.658 0 1 DFAF O=C1CS[C@H](c2c(F)cccc2F)N1C1[C@@H](F)C[C@@H]1F 42878747 QRUVBRLEOHZXEJ-MWODSPESSA-N 305.296 2.987 0 1 DFAF COc1cc(C(=N)N)ccc1-c1cc2ccc(C(=N)N)cc2o1 40828171 AIUAAUUJVLIVFP-UHFFFAOYSA-N 308.341 2.677 0 1 DFAF Cc1ccncc1N1CCN(c2ccc3nccnc3c2)C1=O 148675458 FTYXHLANWJTNKP-UHFFFAOYSA-N 305.341 2.780 0 1 DFAF C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 256358182 AGZMFTKKLPHOMT-FYCQWYRISA-N 322.408 2.831 0 1 DFAF N[C@@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586988103 YZOKCPDYAIJMRA-SNVBAGLBSA-N 316.360 2.968 0 1 DFAF COCOC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587810716 VRVKGHMKVWEOKW-KWQFWETISA-N 318.186 2.784 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(C1=COCCO1)CC2=O 587491013 MTMDBQKHCWWJCP-KRWDZBQOSA-N 304.342 2.957 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CCN3CC[C@H]1C3)CC2=O 587487318 WLESCAKETUXDSF-SGTLLEGYSA-N 301.386 2.774 0 1 DFAF COC(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2c1 587243198 FOQSZPRJLMFMPK-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF Cc1cc2[nH]c([C@H](C)NC(=O)CC(F)(F)F)nc2c(C)n1 587094127 KLVSILZSXQPLJK-QMMMGPOBSA-N 300.284 2.704 0 1 DFAF NC(=O)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1 586880290 PEDWPXXEKIYYJL-SOFGYWHQSA-N 307.309 2.530 0 1 DFAF O=C(O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587059742 UYDIYAROSJVBRU-CYBMUJFWSA-N 302.717 2.996 0 1 DFAF CC/C=C\[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1 5954599 HCWJBVIFDNMRAA-LMMHBUMZSA-N 307.434 2.511 0 1 DFAF CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1 14946027 UOPHVMRUNRZBPW-UHFFFAOYSA-N 310.378 2.888 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 202975101 KWHGMPGPUYLMAE-KLHDSHLOSA-N 322.836 2.926 0 1 DFAF COc1cccc(C2=NN[C@@H](c3ccc(Cl)cc3)[C@H]2O)c1 1857743997 LWCWIXJLYHVSGD-GOEBONIOSA-N 302.761 2.758 0 1 DFAF O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccco1 4982783 OIUUJKNSBVBZHG-FZMZJTMJSA-N 303.339 2.621 0 3 DFAF Fc1cccc([C@@]2(CNCCNc3cccnc3)CCOC2)c1 103526332 AJOMMUVGQMILAF-GOSISDBHSA-N 315.392 2.581 0 1 DFAF Cn1cc(-c2ccc(Cl)cc2)c(N2CCOCC2)c1C(=O)O 27765458 LFMOUVIAXAYPSI-UHFFFAOYSA-N 320.776 2.880 0 1 DFAF O=C(Nc1ncco1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 29233448 OBRAOYCABNWDNA-UHFFFAOYSA-N 323.230 2.787 0 1 DFAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Nc1ccccc1 45357181 GGYGSHFEXPPXKX-HNNXBMFYSA-N 307.353 2.561 0 1 DFAF N=C1N[C@@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)C[C@H]2CS1 473135723 TUSBLKXHGGIFCU-CYZMBNFOSA-N 323.849 2.878 0 1 DFAF CC(=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815924 RJDNVTXHHNACCJ-FUXBKTLASA-N 300.171 2.927 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cnc(OC)cc3[nH]2)cc1 587784234 GHNOCEZGTMZREH-OLZOCXBDSA-N 323.352 2.910 0 1 DFAF COc1ncc(F)cc1-c1nc2ncc(Br)cc2[nH]1 587175902 JRTWVAPDDNMQMU-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF Oc1nc(O)c2ccc(-c3cc4c(cc3O)CCCC4)nc2n1 587561447 QZUPFOLNKBSTQT-UHFFFAOYSA-N 309.325 2.687 0 1 DFAF Cc1c(F)ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961388 IGQULAWRXZBIGE-SSDOTTSWSA-N 319.365 2.942 0 1 DFAF NC(=O)c1cccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12 586878430 DDLDFTLUVDZGHT-CMDGGOBGSA-N 307.309 2.530 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc(F)cc21 587386457 YZIPPCDXIKTDBW-KRWDZBQOSA-N 312.300 2.529 0 1 DFAF CC[C@@]1(C[C@H]2CCCO2)NCCc2ccc(C(=O)N(C)C)cc21 962933219 SRBPMOAPOCAZNA-APWZRJJASA-N 316.445 2.709 0 1 DFAF Cc1ccn2c(C(=O)NCCOc3ccccc3)c(C)nc2c1 1772606353 ZZTIFHTYIBZIRD-UHFFFAOYSA-N 309.369 2.760 0 1 DFAF Cc1ccc2c(c1)c(C1=NC[C@@]3(CN4CCC3CC4)O1)cn2C 13451763 UQHHJCOOARZPFR-IBGZPJMESA-N 309.413 2.728 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 202976014 VFCHNFWPAVMKTN-VQHPVUNQSA-N 302.418 2.581 0 1 DFAF CC[C@@H](C)NC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C 423558 PWBYFJZOUXQKJE-LLVKDONJSA-N 311.385 2.559 0 1 DFAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCCCC1)=N2 101770098 RTSLSRIOFVBKNU-QFIPXVFZSA-N 323.418 2.648 0 1 DFAF Cc1cc(-c2ccccc2)nnc1NC[C@H](C)N1CCOCC1 27627024 GGIMEHGWRPVJEX-HNNXBMFYSA-N 312.417 2.585 0 1 DFAF Cc1cc(C)n(CC[C@H]2CC(=O)Nc3cc4[nH]ncc4cc32)n1 67675876 VXNLPZWVSYIRLB-LBPRGKRZSA-N 309.373 2.892 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@@H](c2ccc(Cl)cc2Cl)CC1=O 34019816 SIINUMCWSCWIFL-UFBFGSQYSA-N 315.200 2.573 0 1 DFAF CN[C@@H]1Cc2c[nH]c3c(Cl)ccc(c23)[C@@]12C=C(C)C(=O)O2 14688889 SDYOUVJWVNBXPX-WBMJQRKESA-N 302.761 2.664 0 1 DFAF biogenic COC(=O)C1=C2CCO[C@H]2[C@@H]2[C@H]1c1ccccc1[C@H](OC)[C@H]2C 195407223 AKEYOCCPOXZAPE-LULWDKRUSA-N 314.381 2.996 0 1 DFAF CCOc1ccccc1[C@H](C(=O)O)N(C)CC1CCOCC1 95358831 FZDBBGBDJPXUKN-MRXNPFEDSA-N 307.390 2.569 0 1 DFAF COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]2O 238754866 UHQGCIIQUZBJAE-LHIBYTEYSA-N 302.414 2.883 0 1 DFAF CC[C@@H]1CN(Cc2ccc(OC)cc2O)CC[C@@H]1CC(=O)O 25430518 ZBZPAMWHBRDTDJ-CHWSQXEVSA-N 307.390 2.724 0 1 DFAF biogenic NCCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12 299827129 OXPOHIHQSLOUFV-UHFFFAOYSA-N 318.384 2.934 0 1 DFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587195797 NKEXKWNIVNMENZ-QMMMGPOBSA-N 316.796 2.588 0 1 DFAF Cc1cc2nc([C@H](O)C(C)(C)CO)[nH]c2cc1Br 586905192 ZFPWRARJJDGEIX-NSHDSACASA-N 313.195 2.686 0 1 DFAF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1F 586931550 YCNXCNYRYPVQOV-UHFFFAOYSA-N 323.349 2.521 0 1 DFAF CC(=O)N[C@@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514212 VYCYGJUCBLNMSD-VOJFVSQTSA-N 301.386 2.814 0 1 DFAF C[C@H](CN1CCC(=O)N(Cc2ccncc2)CC1)c1ccccc1 14999610 PBLYOWOCIKOBBZ-QGZVFWFLSA-N 323.440 2.920 0 1 DFAF O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1cnc(Cl)cn1 117723994 VCQRGMMHDZMTLR-GFCCVEGCSA-N 316.792 2.849 0 1 DFAF CC[C@@]1(CCC(=O)OC)CCCn2c1nc1ccccc1c2=O 2356416397 RZXRCUNFCOGJQS-SFHVURJKSA-N 314.385 2.791 0 1 DFAF CC[C@H](C(=O)C(=O)OC)[P@]1(=O)OC(C)(C)CN1C(C)(C)C 6002092 RSSKYYXCEHZKFI-UZJPJQLHSA-N 319.338 2.610 0 1 DFAF COC(=O)CN1C(=O)[C@H](Nc2ccccc2)CCc2ccccc21 53242991 DAULZUHKAQGJHO-MRXNPFEDSA-N 324.380 2.620 0 1 DFAF COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1[C@H](O)O2 29043399 LSNNTKQFXCQDCI-GOSISDBHSA-N 309.321 2.895 0 1 DFAF CNc1ncc2c(C(C)C)nn(C[C@H]3CC[C@H](O)CC3)c2n1 101508969 RCGOCNORRXHECG-TXEJJXNPSA-N 303.410 2.543 0 1 DFAF Cn1cc(O)nc1NC(=O)Nc1cccc(Br)c1 28570738 PXQAGCSOQDRIIH-UHFFFAOYSA-N 311.139 2.532 0 1 DFAF CC[C@@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@@H]1C=CCCN1 27187227 HXSNICNYKHQFIP-KGLIPLIRSA-N 319.401 2.862 0 1 DFAF COc1cc2c(cc1O)[C@@H]1Oc3c(ccc(OC)c3O)[C@@H]1CO2 3200798 VAQJBUHMKPFSRD-QFYYESIMSA-N 316.309 2.725 0 1 DFAF biogenic CCc1cc(-c2nnc3sc(-c4ccccc4)nn23)n(C)n1 75271393 UOQAECBQEUSJEX-UHFFFAOYSA-N 310.386 2.816 0 1 DFAF Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1 43071702 UDOMQVLKUAMGED-UHFFFAOYSA-N 322.412 2.648 0 1 DFAF N[C@H](Cc1ccccc1)[P@](=O)(O)[C@@H](N)CCc1ccccc1 84638490 FKLBOZQFXDSBBH-SJORKVTESA-N 318.357 2.702 0 1 DFAF O=C1O[C@@H](c2ccccc2)C[C@@H](O)C(=O)CCc2ccccc21 95598768 WSWQBOZIOICGOB-QZTJIDSGSA-N 310.349 2.851 0 3 DFAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@H]1Cc3ccccc3[C@@H]12 254046258 OQRGYEPYQTUFPV-UUXHPUJUSA-N 305.377 2.622 0 1 DFAF O=c1cc(-c2ccccn2)[nH]c2c(-c3ccc(F)cc3)cnn12 653633830 QPTZSYUGQCOTRF-UHFFFAOYSA-N 306.300 2.891 0 1 DFAF Cc1ccc2c(c1C)OCCc1cc3c(O)nc(O)nc3nc1-2 587562928 MZFSYBUSMGQPPU-UHFFFAOYSA-N 309.325 2.655 0 1 DFAF O=NCc1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc1 587191366 YVZUWXYHIYLVAE-UHFFFAOYSA-N 317.326 2.743 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3ccc(Cl)nc3[nH]2)cc1 587962766 XZYONEIDLZKLTP-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1 13580850 MEEJAHCUJQZESD-UHFFFAOYSA-N 301.375 2.591 0 1 DFAF CNC1=NC(=O)[C@@H]([C@@H](C)c2cn(C(C)=O)c3ccccc23)S1 169319767 YZVVVCHPUIXYJP-LKFCYVNXSA-N 315.398 2.622 0 1 DFAF CC(=O)c1cccc(-c2cncc(C(=O)[C@H]3CCN(C)C3=O)c2)c1 205750977 FFWMQSYGEBEXCJ-QGZVFWFLSA-N 322.364 2.612 0 1 DFAF C[C@@H]1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2 1857588828 RNUFTULKGHQUKN-CQSZACIVSA-N 302.418 2.568 0 1 DFAF Nc1ccc(-c2cc(=O)c3c(N)c(F)c(N)c(F)c3o2)cc1F 19628 OGNVTJFDXCPTEJ-UHFFFAOYSA-N 321.258 2.624 0 1 DFAF O=C(O)Cc1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1 6584303 ZIZCJUGHKARBLM-UHFFFAOYSA-N 324.292 2.747 0 1 DFAF COC(=O)N[C@@H](c1cccc(F)c1)[C@]1(C(C)=O)CCCC1=O 7992379 PGQIJTIFUFRYIX-HOCLYGCPSA-N 307.321 2.551 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2ccc(=O)c3ccc[nH]c2-3)cc1 103835214 MBMDDORMNAINLK-UHFFFAOYSA-N 314.366 2.589 0 3 DFAF O=[S@@](Cc1ccccc1)c1nnc(-c2ccccc2O)o1 26649749 DFOUNOORNKGXKD-OAQYLSRUSA-N 300.339 2.750 0 1 DFAF COc1cccc([C@](C)(O)c2nc(-c3cnn(C)c3)cs2)c1 61895591 ITSPWBWXNDWPDA-INIZCTEOSA-N 315.398 2.808 0 3 DFAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc2c(c1)OCO2 2356305772 FEBVGUHAUGHODG-JYJNAYRXSA-N 302.418 2.625 0 1 DFAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncc4)cc3c21 28901901 OSDRBLGNCDFLBO-SNVBAGLBSA-N 320.352 2.662 0 1 DFAF CC(=O)OC[C@@H](C)CCC[C@@](C)(O)c1ccc(C(=O)O)cc1 2356563087 PJJCJBILGRTDCO-YVEFUNNKSA-N 308.374 2.962 0 1 DFAF C[C@@]12CC[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC(=O)C2 2356605980 YDDFOZAWVXGFEN-ZSMISWFASA-N 306.446 2.930 0 1 DFAF CN(CC[C@@H](c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O 2356843853 NQGDWANJMZMGLN-INIZCTEOSA-N 324.380 2.703 0 1 DFAF CC(C)OC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 71329737 HTLFNMRUNSDMCB-UHFFFAOYSA-N 309.174 2.889 0 1 DFAF COC(=O)c1cccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 322875789 ZXEWCOXKHMIURJ-AWEZNQCLSA-N 310.309 2.862 0 1 DFAF Cc1ccccc1[C@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 96933059 CWDRLRNVQZAXBY-MTEHYEEQSA-N 324.376 2.571 0 1 DFAF COc1ccc(C(=O)c2ccc(OC)c(N)c2OC)cc1F 96927047 SBESWXLKULRYAE-UHFFFAOYSA-N 305.305 2.665 0 1 DFAF Nc1cc(F)c(-c2nc3cncc(Br)c3[nH]2)cc1N 587135927 IJVYNSQOLNUDAW-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOC2)N1 587836174 SHFOTGVVOIWDFS-ISVAXAHUSA-N 300.171 2.738 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN[C@H]4CCCC[C@H]41)[C@@H](C2)C3=O 587442419 WPUZSTWOYPWWLF-QZNHQWIBSA-N 313.397 2.734 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2CO)N1 587828382 SIVJGSJVYHZGLU-IPURGOFSSA-N 314.198 2.720 0 1 DFAF COC(=O)c1cc2[nH]c(-c3ccc(F)c(N)c3)nc2cc1OC 587139823 YYJREXHRNBOBHY-UHFFFAOYSA-N 315.304 2.746 0 1 DFAF CC1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)CN1C 587517907 XAIRQGCSACSGKN-IBGZPJMESA-N 311.381 2.688 0 1 DFAF C[C@@H]1CCc2nc([C@@H]3c4c(cnn4C)CCN3C)sc2C1 963954955 NGBLPYLBGCHSIL-BMIGLBTASA-N 302.447 2.579 0 1 DFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H]3C=C[C@H]2C3)N1 963226215 KQRXFSQAQPTENY-YPAQZAPISA-N 306.365 2.625 0 1 DFAF Cc1cc(F)c2c(c1)[C@@]1(NCCc3ccc(F)c(C)c31)C(=O)N2 962149524 WVEGHGXZDUNAEB-SFHVURJKSA-N 314.335 2.923 0 1 DFAF c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1 207156236 DQNNPUXVTJZUSP-UHFFFAOYSA-N 307.401 2.979 0 1 DFAF CCCCC[C@@H](O)CC(=O)CC[C@@H]1CC[C@H](O)[C@H](OC)C1 5513413 ONQQLFWDTJJQKU-TXCZRRACSA-N 300.439 2.843 0 1 DFAF in-vitro COc1ccc2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1 13446094 DXRYAGSDLMFIHW-UHFFFAOYSA-N 322.364 2.675 0 1 DFAF CCOC(=O)[C@H](CC)n1cnc2c(oc3ccccc32)c1=O 3007521 WKECCXRFZFYJAR-NSHDSACASA-N 300.314 2.657 0 3 DFAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccco1 3076677 PNKLRUVADBAWNM-OAHLLOKOSA-N 312.325 2.608 0 1 DFAF CC(=O)N1CCC[C@](C)(C(=O)Nc2ccc3oc(C)nc3c2)C1 61908613 KPROGKNSCQITLS-KRWDZBQOSA-N 315.373 2.723 0 3 DFAF COc1cc2c(cc1OC)[C@H](O)[C@H](c1ccc(O)cc1)CO2 2356593038 VSAAZASKZGNSDL-GUYCJALGSA-N 302.326 2.619 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946631 MSVWOZQPSNZAGP-YSZCXEEOSA-N 306.446 2.642 0 1 DFAF CCO[C@@H]1c2c(cc(OC)c(C(C)=O)c2OC)OC(C)(C)[C@@H]1O 13305672 HIJWQLHNJLPEFB-HZPDHXFCSA-N 324.373 2.516 0 1 DFAF biogenic CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1ccc(Cl)cc1 72178864 ZNCMDFNYYJAFKI-OAHLLOKOSA-N 301.733 2.974 0 1 DFAF COc1c(O)cc2c3c1-c1c(ccc4c1OCO4)C[C@@H]3NCC2 85994929 PIOSARLJKPHTOB-NSHDSACASA-N 311.337 2.539 0 1 DFAF Cc1cc(Cc2c(F)c(F)c(F)c(F)c2F)n(O)c(=O)c1 299833110 HNLLBYBODRVZRQ-UHFFFAOYSA-N 305.202 2.680 0 1 DFAF COc1ccc(/C=C/Cc2nc3ccnc(N)c3[nH]2)c(OC)c1 587930851 WKPCYRVDJMJFMQ-ONEGZZNKSA-N 310.357 2.813 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc[nH]n1 587595425 NXSWDJWSWWAOLK-WMLDXEAASA-N 308.293 2.818 0 1 DFAF COc1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1O 587787543 XHRAIERQSRQYFM-UHFFFAOYSA-N 310.235 2.705 0 1 DFAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccc(C)cc1)[C@@H](C2)C3=O 587446745 FBSBGZRNPCSBSJ-LIRRHRJNSA-N 324.332 2.731 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@@H]2c1c(N)ccnc1F 963257113 HIVRURHCHHQPIH-AWEZNQCLSA-N 307.756 2.700 0 1 DFAF NS(=O)(=O)c1ccc(-c2conc2-c2ccccc2)cc1 79827219 DLCFBVIPGPNHMB-UHFFFAOYSA-N 300.339 2.656 0 1 DFAF O=C(O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3[C@@H]2C1 13472605 ZWJLRGZWJBGXGV-VIFPVBQESA-N 300.101 2.726 0 1 DFAF CSc1nn(-c2cccc(Cl)c2)c2nc(C)[nH]c(=O)c12 13585056 MASARVOVZDXPIB-UHFFFAOYSA-N 306.778 2.793 0 1 DFAF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H]1CCCN31 14967390 SGECBUYSUSBIRA-MRVPVSSYSA-N 310.275 2.908 0 1 DFAF NCc1cccc(-c2ccc3ncc(-c4ccncc4)n3n2)c1 169306631 MDDUSWRKYGOHMF-UHFFFAOYSA-N 301.353 2.917 0 1 DFAF N#CN1CC[C@H](CC(=O)Nc2nc3cc(Cl)ccc3o2)C1 1857583490 SKQUMOXBGLBYIJ-SECBINFHSA-N 304.737 2.613 0 1 DFAF O=C(C[C@H]1c2ccccc2-c2cncn21)NCc1cccnc1 1857644748 XRZXKDHNDZCOCH-INIZCTEOSA-N 304.353 2.554 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2 385634 OYOQIJPHFVGZAX-YOGCLGLASA-N 318.808 2.571 0 1 DFAF O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 3955760 VBRVUUDRFWQLLF-SFHVURJKSA-N 311.385 2.807 0 1 DFAF Nc1nc(N)c2c(n1)CC[C@@H](CNc1cccc(Cl)c1)C2 28127077 INIMYGQHGBIDJT-SECBINFHSA-N 303.797 2.511 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@H]3[C@H]2C[C@H]1[C@H]4C(=O)OC 2356480212 UBWVEGSADBOAEC-XGWLOPGHSA-N 324.424 2.562 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3O)oc2c1 12153337 VOCATNAJXJSCLN-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic OCc1cccc(-c2noc([C@H]3CCCN4CCCC[C@H]34)n2)c1 32517978 HNLBRZLHAQNUEQ-JKSUJKDBSA-N 313.401 2.961 0 1 DFAF CC(C)(COc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O 222632473 LWEDNZXYHZOKNT-UHFFFAOYSA-N 311.341 2.910 0 1 DFAF O=C(O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 40956595 BVUMSYXOGPTUHI-UHFFFAOYSA-N 308.341 2.916 0 1 DFAF O=C1c2ccccc2O[C@@H]2c3[nH]c4ccc(O)cc4c3CCN12 220243809 GAFLOHSEBBJDEQ-GOSISDBHSA-N 306.321 2.963 0 1 DFAF CCOP(=O)(CC(=O)Nc1cccc([N+](=O)[O-])c1)OCC 144185702 PKCOVNRGNITHCA-UHFFFAOYSA-N 316.250 2.799 0 1 DFAF COc1cccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc12 586950199 BZFFWSLZNYMMMV-UHFFFAOYSA-N 317.370 2.610 0 1 DFAF Nc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1N 587873869 OPBUMXFFLDKQBH-UHFFFAOYSA-N 310.288 2.648 0 1 DFAF COc1cccc(CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587931057 LHHQSXBFICBJLQ-UHFFFAOYSA-N 308.341 2.939 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccnc(Br)c2[nH]1 587963807 TXLOLDJQDVXJAJ-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(OC)cncc3[nH]2)cc1 587785116 LVGHWKNRPXJKEC-QWHCGFSZSA-N 323.352 2.910 0 1 DFAF CC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1 587605776 AUPCDXWQDNCTHT-YOEHRIQHSA-N 312.321 2.759 0 1 DFAF N[C@H](Cc1nc2cccnc2[nH]1)c1ccc(Br)cc1 586998046 WOMBQHZOCTXANR-LLVKDONJSA-N 317.190 2.963 0 1 DFAF COc1ccc(C(=O)CC(C)C)c(OC[C@@H](O)CNC(C)C)c1 1772595635 IFOXQJWKMLHCTO-AWEZNQCLSA-N 323.433 2.662 0 1 DFAF COc1ccc([C@@H](CO)[C@H](OC)c2ccc(O)cc2)cc1O 2356413691 IOFCTFGFCBIVAN-RHSMWYFYSA-N 304.342 2.570 0 1 DFAF COc1c(O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3 3588332 IVWNIIWOWTWWKH-UHFFFAOYSA-N 321.288 2.889 0 1 DFAF biogenic,in-vitro Cc1c(C)c2ccc(OC[C@@H](O)COC(C)C)c(C)c2oc1=O 6483339 QQIWFPNIFSWKLZ-AWEZNQCLSA-N 320.385 2.883 0 1 DFAF N=c1nc(-c2cc3c4c(n[nH]c4c2)Nc2ccncc2O3)cc[nH]1 1911570822 QHCVUJLHESFKPH-UHFFFAOYSA-N 317.312 2.677 0 1 DFAF COc1ccc(-c2cc(-c3ccccc3O)nc(=O)[nH]2)cc1OC 103223108 YRPJLBWLPZKUFN-UHFFFAOYSA-N 324.336 2.827 0 1 DFAF O=S(=O)(c1ccccc1)n1c2c(c3ccccc31)CCNC2 28524906 BMZJECXQVMYAFJ-UHFFFAOYSA-N 312.394 2.524 0 1 DFAF CCOC(=O)c1cnc(-c2ccccc2OCC(C)C)[nH]c1=O 39243749 KHLKWMAHIJEMOS-UHFFFAOYSA-N 316.357 2.648 0 1 DFAF Cc1c(Cc2cc(Cl)cc(Cl)c2)c(N)nn1CCO 34019190 CDIZMLUYZDRLEX-UHFFFAOYSA-N 300.189 2.664 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@H](c2ccc(-c3ccccc3)cc2)CC1=O 34020165 QTCQXVMHJZYYCE-MSOLQXFVSA-N 322.408 2.933 0 1 DFAF O=C(N[C@H]1CCCNC1)c1ccccc1-c1nc(Cl)cs1 49792713 WBFAGTHQYOBKPY-JTQLQIEISA-N 321.833 2.945 0 1 DFAF Cn1ncc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21 84672573 NLPBHIMGPVMLNX-UHFFFAOYSA-N 321.388 2.717 0 1 DFAF CCN(C)C(=O)c1cnc(N(C)CC)nc1-c1ccccc1F 82153293 MPEXKBFJIQKGEA-UHFFFAOYSA-N 316.380 2.831 0 1 DFAF COc1ccc(C2=C(O)/C(=C(/C)C(=O)OC(C)C)OC2=O)cc1 40899201 SVOANCLJOIMHBR-XNTDXEJSSA-N 318.325 2.747 0 1 DFAF COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 254133764 BABQSAAUPBKRBJ-XYPYZODXSA-N 313.361 2.752 0 1 DFAF Cc1ccccc1C(=O)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299841878 ARODQGJNWKQXJZ-IAGOWNOFSA-N 321.424 2.989 0 1 DFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cncnc1 587660073 NFCGSRHBTDYLMW-UHFFFAOYSA-N 318.311 2.982 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CC1COC1 587617814 QZUCBIPKPZMWJI-CVEARBPZSA-N 312.321 2.759 0 1 DFAF Nc1cc(F)c(-c2nc3c(Br)ccnc3[nH]2)cc1N 587135743 CLSXNFGBHQJVOY-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3ccccc3[nH]2)c1 586922557 WGWDDQQDJGXLCF-UHFFFAOYSA-N 300.383 2.947 0 1 DFAF Cc1cnc(-c2cccc(-c3cc(CO)c(C)cn3)n2)cc1CO 169431464 ISAFWJGKTMWRHV-UHFFFAOYSA-N 321.380 2.807 0 1 DFAF Cc1oc(-c2ccoc2)nc1CN(C[C@H]1CCC(=O)N1)C(C)C 11661865 GEBRCWZLWQDTQY-CQSZACIVSA-N 317.389 2.732 0 3 DFAF CS(=O)(=O)c1nc(-c2ccc(Oc3ccccc3)cc2)n[nH]1 1857637874 HBWAGAACJRQICR-UHFFFAOYSA-N 315.354 2.668 0 1 DFAF COc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103255528 IKYAGFYODTVWAP-UHFFFAOYSA-N 322.368 2.537 0 1 DFAF CN1C2=N[C@@H]3C=CC=C[C@@H]3C2=C(NCCCCN)c2ccccc21 103159143 LVJPHLHZQKQFET-GOEBONIOSA-N 320.440 2.699 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC1(CN=C(c3cn(C)c4ccccc34)O1)C2 100754905 XVKACSKLAHKHES-ZIAGYGMSSA-N 309.413 2.951 0 1 DFAF CCCc1nc(C)nc(N(C=O)Cc2ccc(Cl)cc2)n1 103290392 MMOUOMNVSSJFCB-UHFFFAOYSA-N 304.781 2.949 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cccc3c1OC(C)(C)C3)C2 101273377 KSHHSAOWVRPKLY-HUUCEWRRSA-N 314.429 2.755 0 1 DFAF C[C@]12CC[C@@H]3c4cc(O)c(=O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O 29547589 OEUCPPOVZJQDSV-SSTWWWIQSA-N 300.398 2.969 0 1 DFAF CCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O 64437215 CAIHJQODXVKKJZ-UHFFFAOYSA-N 314.293 2.976 0 1 DFAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3ccccc3c2)C1 61903560 XKWUZZPMWQEDKH-IBGZPJMESA-N 310.397 2.828 0 3 DFAF CCC(=O)Nc1ccc(OC[C@H](O)[C@H](C)NC(C)(C)C)cc1 28769628 QNPQGSUIPBQCCG-WFASDCNBSA-N 308.422 2.551 0 1 DFAF Cc1nn(C)c2c1C(c1cccc(Br)c1)=NCCN2 28094596 HFGQSURQDZNRIJ-UHFFFAOYSA-N 319.206 2.754 0 1 DFAF CC(=O)N[C@H](c1ccccc1)c1nc(-c2cncnc2)cs1 61925950 QCMUCGZKWPYBRG-OAHLLOKOSA-N 310.382 2.826 0 3 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@H]([C@@H](C)O)OC2=O 2356802355 SCVLNOPFMYZVNT-UXIGCNINSA-N 320.385 2.634 0 1 DFAF C[C@H](N)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2 27322304 GYLIDNLGZYERLI-ZDUSSCGKSA-N 317.396 2.508 0 1 DFAF COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccccc1 73167720 UHYVPWDNMXWRNH-UHFFFAOYSA-N 310.353 2.518 0 1 DFAF COc1ccc([C@@H]2OC(=O)c3c2cc2c(c3OC)OCO2)cc1 13309236 YGQRBIAAYNSDPC-AWEZNQCLSA-N 314.293 2.692 0 1 DFAF biogenic COc1cc(OC)c2c(-c3ccc(O)cc3)cc(=O)oc2c1O 14811479 NMXLTAIWCAJDHP-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic O=C1Cn2nc(-c3ccccc3)cc2C(=O)N1Cc1ccccc1 73223554 YDPYGZHQDXAUKQ-UHFFFAOYSA-N 317.348 2.733 0 1 DFAF O=C1C(c2ccccc2)=C(c2ccccc2)C[C@@H]2C[C@@H](O)CN12 84615618 GACPXUJNNKGFAD-DLBZAZTESA-N 305.377 2.963 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C(=O)[C@H](O)CC[C@@]43C)[C@H]1CCC(=O)O2 40752544 JKNJQLJNXNWQFK-VMULPGKRSA-N 320.429 2.865 0 1 DFAF C/C=C1\[C@@H]2N3CC[C@H]1C(C(=O)OC)=C1Nc4ccccc4[C@@]12CC3 95884347 BJAFGFIFFFKGKA-TVPCMZLBSA-N 322.408 2.831 0 1 DFAF O=C(O)c1ccc(S(=O)(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1 250234745 CWDSAIKOVIWKFV-SWLSCSKDSA-N 323.414 2.728 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C1CCN(C)CC1)[C@@H](C2)C3=O 587435658 HQTAAEJLIPHKBX-KSSFIOAISA-N 301.386 2.543 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C)c2)N1 587761193 TVTZUUFFSKFLSI-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF Cc1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1C 587256943 WMAKPBWNINICNR-GFCCVEGCSA-N 303.406 2.781 0 1 DFAF Nc1cc(F)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1N 587135866 HAYMPPXVGOTJLX-UHFFFAOYSA-N 311.242 2.947 0 1 DFAF O=C1CSC[C@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)N1 587043739 LZVMRMUUVUJMDQ-SECBINFHSA-N 319.283 2.625 0 1 DFAF CC[C@@]1(C(=O)OC)NC2(CC2)Cc2ccc(Br)cc21 961610960 CHZGVFXVRWCXFF-OAHLLOKOSA-N 324.218 2.906 0 1 DFAF Cc1[nH]nc2c1[C@@H](c1ccc(F)c(F)c1)c1c(n[nH]c1N)O2 1772651509 VJIRTJXCKSBRDG-SNVBAGLBSA-N 303.272 2.588 0 1 DFAF O=C1c2cccc3ccc(-c4ccc(O)cc4)c(c23)[C@@H](O)[C@@H]1O 13462449 OVOZGVQCKWVCQO-RTBURBONSA-N 306.317 2.803 0 1 DFAF endogenous,in-man O=C(Cc1ccccc1)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 19370246 FIOPMBNBJLVGJI-CEXWTWQISA-N 310.441 2.586 0 1 DFAF CCOP(=O)(OCC)[C@@H]1[N@]2[C@@H](O)c3ccccc3O[C@@]12C 1857611847 OBNVRCZNLZVIFD-AJNGGQMLSA-N 313.290 2.694 0 1 DFAF COC(=O)c1c(C(C)=O)cnc2ccc(Br)cc12 2503354 NXSYVIKDECWFPF-UHFFFAOYSA-N 308.131 2.987 0 3 DFAF C[C@@H](NC(=O)c1cccnc1)c1cc2c(cc1Cl)OCCO2 4656387 JYUBBTBCNWURLX-SNVBAGLBSA-N 318.760 2.997 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccc3c(c1)CC(C)(C)O3)C2 26938264 RGRAKGSQVBQLLV-MQVJKMGUSA-N 314.429 2.755 0 1 DFAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@H]1Cc3ccccc3[C@H]12 104691974 OQRGYEPYQTUFPV-ZSXHRAQDSA-N 305.377 2.622 0 1 DFAF C[C@@H]1CCCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)C1 28866117 RVGXVMWCHSVJNV-LLVKDONJSA-N 319.355 2.875 0 1 DFAF O=C1NCC(O)=C1C(=O)Nc1ccc(C2CCCCC2)cc1 29127050 GKBFHFCBFJCBFH-UHFFFAOYSA-N 300.358 2.615 0 1 DFAF CC(C)(O)[C@@H]1Cc2c(O)cc(O)cc2[C@H](O)[C@@H]1c1ccccc1 2356452599 WDXBOHJRAQAARY-NXHRZFHOSA-N 314.381 2.858 0 1 DFAF COc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 26251823 GALAKJYLTKKOBQ-UHFFFAOYSA-N 322.412 2.503 0 1 DFAF CC[C@@]12C[C@H](O)c3[nH]c4ccccc4c3CCN(C[C@@H]3O[C@@H]31)C2 14883638 WGCPUCHCVZSNEQ-CAMMJAKZSA-N 312.413 2.627 0 1 DFAF biogenic NC(=O)c1cc(F)cc2[nH]c(-c3ccc([C@H]4CCCN4)cc3)nc12 49071171 PWQNJRFUBWATAB-CQSZACIVSA-N 324.359 2.892 0 1 DFAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@H]12 90712171 CXGDRQWRJUSSAR-OCNRMPBRSA-N 308.462 2.722 0 1 DFAF O=C(Nc1ccccc1Cl)c1cnc(NCCCCO)cn1 299820861 ISLQFQKMHXYQCO-UHFFFAOYSA-N 320.780 2.567 0 1 DFAF O=C1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccn2N1 587513840 FOHAVELXNLGDAL-IBGZPJMESA-N 322.364 2.701 0 1 DFAF C[C@H]1CCO[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)C1 586917864 WWKIQORAOODWEJ-LRDDRELGSA-N 303.406 2.991 0 1 DFAF Cc1ccnc(NC(=O)c2c(C)[nH]c3c(C(=O)O)cccc23)n1 587638750 UZTHMNZSDGJRPH-UHFFFAOYSA-N 310.313 2.525 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2nc(Cl)c[nH]c-2n1 587071267 YXARTDJAVWCIJZ-SECBINFHSA-N 322.199 2.896 0 1 DFAF COC(=O)[C@H]1[C@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397631 AETPEJIXXSXYEU-LGFNAOKASA-N 303.358 2.500 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc4ccc(F)cn14)[C@@H](C2)C3=O 587428109 NJZGJUAHVXIXED-SGTLLEGYSA-N 324.311 2.971 0 1 DFAF O=C1O[C@@H](Cn2cncn2)CC1(c1ccccc1)c1ccccc1 13651186 TUUXDKYTKQCJPT-QGZVFWFLSA-N 319.364 2.580 0 1 DFAF Cc1ccc2cccc(NS(=O)(=O)c3ccccc3N)c2n1 13815814 QXWYTDYZQIMZBQ-UHFFFAOYSA-N 313.382 2.926 0 1 DFAF C[C@@]12CCN(CCc3ccccc3)[C@@H](Cc3ccc(O)cc31)[C@@H]2O 169342272 YUAHAGSEWDCJSA-PCCBWWKXSA-N 323.436 2.884 0 1 DFAF O=C1Oc2ccccc2C[C@@H]1C(=O)Oc1nccc2ccccc12 1857564671 BVLZJTFYXKQJJG-HNNXBMFYSA-N 319.316 2.918 0 1 DFAF O=C1N(c2cccc(Cl)c2)CCN1[C@@H]1CN2CCC1CC2 3782635 UAGPDUVFDMHASU-OAHLLOKOSA-N 305.809 2.676 0 1 DFAF CONC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 27304847 XCODHUHUZYGDMD-GBJTYRQASA-N 308.809 2.584 0 1 DFAF CCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1 84730433 IQEADNPONBCXRS-UHFFFAOYSA-N 307.331 2.862 0 1 DFAF CCN1CCc2c(c(C)nn2C(=O)Nc2ccc(F)cc2F)C1 96917457 FUAPRSVOHZURSZ-UHFFFAOYSA-N 320.343 2.928 0 1 DFAF OC1(c2nc3cnc(Cl)[nH]c-3n2)CCC(C(F)(F)F)CC1 587127244 UQODIPAKVMMAMJ-UHFFFAOYSA-N 320.702 2.898 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(=O)O)s1)[C@@H](C2)C3=O 587449721 GRTZTIDVAJUOTD-BJOHPYRUSA-N 316.334 2.944 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(C)c1C(F)F)O2 587381671 HQONXPVFTNDRFY-GFCCVEGCSA-N 307.300 2.955 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2C)N1 587760063 NWAXKUBOWPZUNT-CLAHSXSESA-N 324.197 2.945 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C=COc4ccc(N)cc41)[C@@H](C2)C3=O 587434415 UVXYKPZAXQUFGL-LIRRHRJNSA-N 321.332 2.826 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1ncn(C)c1C)N(C)[C@@H](C)C2 962642199 YRLIVVASNHNEEP-VOJFVSQTSA-N 315.417 2.712 0 1 DFAF CNc1ncc(C(=O)Nc2ccc(-c3ccccc3)cn2)cn1 1772650664 AAINLYAAYOPVBZ-UHFFFAOYSA-N 305.341 2.833 0 1 DFAF c1ccc2[nH]c(-c3n[nH]c4cc(-c5nnn[nH]5)ccc34)cc2c1 14949214 DYNFZWUFHJDQNP-UHFFFAOYSA-N 301.313 2.891 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](CC(C)C)CN1CC2 3601716 HTTGVFNTQCNCHU-XIRDDKMYSA-N 318.461 2.996 0 1 DFAF O=C1[C@H]2[C@@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1CCCCc1ccncc1 3781583 BHPDPZBEKYGROF-USTZCAOPSA-N 324.424 2.992 0 1 DFAF COc1ccc2c(c1O)CCc1cc(O)c(OC)c(OC)c1-2 28971862 OHYOIWRALJDPTD-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic,in-vitro CCO[C@@H]1Sc2nnc(CC)n2N=C1c1ccc(F)cc1 103174221 DPQAQIIYBVXXPN-CYBMUJFWSA-N 306.366 2.700 0 1 DFAF CCN(CC)CCNc1nc2c(=O)c3ccccc3[nH]c2s1 27743356 FSLHHPVWOZYTDP-UHFFFAOYSA-N 316.430 2.892 0 1 DFAF c1ccc(COCCN2c3ccccc3C[C@@H]2C2=NCCN2)cc1 28009617 KJIYWQJHJXDFGI-LJQANCHMSA-N 321.424 2.636 0 1 DFAF COC(=O)C1=Cc2c([nH]c3ccccc23)[C@H](c2cccnc2)N1 26026871 UMHKMGWCWNIWOI-INIZCTEOSA-N 305.337 2.769 0 1 DFAF Cc1nc(NC(=O)N[C@H](C)Cc2ccsc2)nn1C(C)C 20514270 DTARDXDYTZCKIA-SNVBAGLBSA-N 307.423 2.982 0 1 DFAF Cc1cccc(-c2cccc(NC(=O)OC(CO)CO)c2)c1 70463152 ACKVMKPRACEWPF-UHFFFAOYSA-N 301.342 2.564 0 1 DFAF COc1cc(OC)cc(Oc2cc(N3CCCC3)ncn2)c1 82067450 SZAVYZMZPSVPLE-UHFFFAOYSA-N 301.346 2.886 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccncc1NC(C)=O)[C@@H](C2)C3=O 587433714 UYMLBRPSOPHTAF-UGSOOPFHSA-N 324.336 2.537 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnn4ccccc14)[C@@H](C2)C3=O 587435383 FPONYLDKUICMJP-KPZWWZAWSA-N 306.321 2.832 0 1 DFAF CC(C)[C@H](N)c1nc2cccc(I)c2[nH]1 587258464 CWUDQAXVGDTJLY-VIFPVBQESA-N 315.158 2.823 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(N)ncc2[nH]1 586915276 CARQOSKGJFCFEY-KZULUSFZSA-N 322.368 2.757 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnn(C)c1C)(C(F)F)O2 587382711 NZNZIINJCWSWFS-INIZCTEOSA-N 321.327 2.745 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cc(Br)cnc2[nH]1 587960647 LKBINSOJPRMZAM-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(F)c(F)c(F)c3F)nc2n1 587367926 ATMZHJYEVOXGRZ-UHFFFAOYSA-N 311.194 2.659 0 1 DFAF Cc1c(F)ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256557 KYBYMBFBWUFVEV-LLVKDONJSA-N 307.369 2.612 0 1 DFAF Cc1ccc(C)n1-c1nn(-c2ncccn2)cc1Br 587941316 UFMQKSGNUJUHKT-UHFFFAOYSA-N 318.178 2.832 0 1 DFAF N[C@H](c1nc2ccc([C@H](N)N=O)cc2[nH]1)c1ccc(F)cc1F 587149114 CWLLBRSPMRACCI-UONOGXRCSA-N 317.299 2.613 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@@H]2c1cnc2ccnn2c1 963260455 WSMZNKNJNKXDTJ-MRXNPFEDSA-N 314.776 2.626 0 1 DFAF O=C(O)[C@]1(c2ccco2)c2c(F)cccc2C[C@H]2CCCN21 963099541 HXZCYIGETAAIIS-PXAZEXFGSA-N 301.317 2.767 0 1 DFAF O=C1COc2cc3[nH]c(-c4ccc(F)c(F)c4)nc3cc2N1 154791642 ONWRUGDATNEAQD-UHFFFAOYSA-N 301.252 2.839 0 1 DFAF NC(=O)c1cc2sccc2n1-c1cccc(CCC(=O)O)c1 1857638308 NNLVOVHPNMOMKU-UHFFFAOYSA-N 314.366 2.808 0 1 DFAF COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC 8581969 CJFWNLXLAAHQJY-UHFFFAOYSA-N 313.361 2.674 0 1 DFAF Cc1nc2ccccc2c(=O)n1-c1nnc(-c2ccccc2)o1 103277420 GNFDVIRHPLIZQL-UHFFFAOYSA-N 304.309 2.744 0 1 DFAF O=C(O)c1ccc2c(c1)nc(NCCCO)c1ccsc12 66099763 WNDNHVKGAOSTKP-UHFFFAOYSA-N 302.355 2.942 0 1 DFAF Cn1ccc(NC(=O)c2cn(CC3(CC4CC4)CCC3)cn2)n1 66098936 ICMCZTUJKRLGGL-UHFFFAOYSA-N 313.405 2.839 0 1 DFAF COc1cc(/C=C/C(=O)NCCc2ccccc2)cc(F)c1O 64237826 FJEFFVYDOBDUDH-BQYQJAHWSA-N 315.344 2.912 0 1 DFAF O=C(NCc1ccc(-c2ccccc2)cc1)c1occc(=O)c1O 62233109 PHBHELQPDZPJEY-UHFFFAOYSA-N 321.332 2.942 0 1 DFAF CCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 28524477 JZHZYDWBOPFLGO-UHFFFAOYSA-N 307.353 2.862 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)O 2356708743 BDUIIOHQSYPXRT-ILXRZTDVSA-N 323.433 2.944 0 1 DFAF COc1cccc([C@](C)(O)c2nc(-c3cncnc3)cs2)c1 61903746 HLRLUQJTWSQKQB-INIZCTEOSA-N 313.382 2.865 0 3 DFAF COc1c(O)c2c3c(c1OC)-c1ccc(O)cc1C[C@H]3NCC2 14725265 FGQHCEDYOQVMBK-CYBMUJFWSA-N 313.353 2.525 0 1 DFAF biogenic O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)NC12CC3CC(CC(C3)C1)C2 84688653 PIVDWDMPMOINEH-JKGMGYAYSA-N 320.433 2.898 0 1 DFAF CCC(=O)Nc1cc(C(=O)Nc2nccs2)ccc1OC 84727731 RYEXQVAFVUDYAP-UHFFFAOYSA-N 305.359 2.753 0 1 DFAF COc1cccc(CCc2cc(OC)c3c(c2)OCO3)c1O 238779129 AQWZJNPNYXNHEZ-UHFFFAOYSA-N 302.326 2.923 0 1 DFAF CC(=O)O[C@H]1c2c(C)coc2C(=O)[C@@H]2[C@H](O)CC[C@@H](C)[C@@]21C 238743809 IOHOQAZXFQHSCD-QEHIGUKHSA-N 306.358 2.802 0 1 DFAF COc1ccc(CNCCCNC(=O)Nc2ccccc2)cc1 95573696 ZQZTUVAZHDROLU-UHFFFAOYSA-N 313.401 2.997 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4cc(Cl)ccc43)[C@H]12 253668012 UKJJKBLWMYINRP-JONQDZQNSA-N 309.752 2.820 0 1 DFAF C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)CC2)CCN1c1ccccn1 261170033 SSSGKHDPHYYWFE-BZUAXINKSA-N 301.434 2.945 0 1 DFAF CC(C)N1CCC(Oc2ccc(C3(O)CCOCC3)cc2)CC1 473096864 AXQOKEVSNWALPT-UHFFFAOYSA-N 319.445 2.936 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@H]3Cc4cc(F)ccc4O3)nc12 587174680 RFBGJBZJGHANGP-GFCCVEGCSA-N 313.288 2.560 0 1 DFAF O=S(=O)(/C=C/c1nc2ccc(O)cc2[nH]1)c1ccccc1 586924171 JXSPPTKLAYHXOX-CMDGGOBGSA-N 300.339 2.713 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(F)c(Cl)cc3O)nc2n1 587367928 AUKTZHGQXBPYOD-UHFFFAOYSA-N 307.668 2.601 0 1 DFAF FC(F)(F)c1nc2ccncc2cc1-c1nc2ncc[nH]c-2n1 587116216 UNOVYHBKNVEBES-UHFFFAOYSA-N 316.246 2.934 0 1 DFAF CCOC(=O)c1cn(-c2ccc(C(=O)O)cc2)nc1CC(C)C 1772602226 PWRSFDHTVIZGBP-UHFFFAOYSA-N 316.357 2.946 0 1 DFAF NC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CCC(=O)O 13490380 XSJZVPAWNLJWHO-UHFFFAOYSA-N 301.129 2.591 0 1 DFAF CC[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O 5651357 KMVJBESLNMZCAQ-BPCAWRKVSA-N 302.414 2.970 0 1 DFAF O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccc(Cl)cc1 13763656 GZPWMRWHYAODMI-UHFFFAOYSA-N 314.728 2.949 0 1 DFAF Nc1nc2c(C[C@H]3CCC[C@@H](C(F)(F)F)C3)c[nH]c2c(=O)[nH]1 13798457 SBRMCLIMRSOKFU-VXNVDRBHSA-N 314.311 2.745 0 1 DFAF CO[C@](C)(C(=O)NC1C2CC3CC(C2)CC1C3)C(F)(F)F 13804165 CBKZKGZDQQMUPV-SUVMXPCQSA-N 305.340 2.895 0 1 DFAF CC[C@@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@]2(C)OC(C)=O 169342285 FYGSOHMDNKOJBM-OKZBNKHCSA-N 303.402 2.622 0 1 DFAF COc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C/c2ccccc2)cc1 7991949 AWPLKIUDKGJCAF-BVTNGDDSSA-N 312.365 2.916 0 1 DFAF COc1ccc([C@H]2N(c3cc(C)on3)C(=O)[C@H]3CCCN32)cc1 58047657 PKOMEKKHYBRNBK-GDBMZVCRSA-N 313.357 2.501 0 3 DFAF COC(=O)CC[C@@H]1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O 103283038 UKPRRRKJVGAGHP-SNVBAGLBSA-N 315.300 2.631 0 1 DFAF C[C@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@H]2COC(=O)C2)C1(C)C 27706576 JOANSLHIBYRTLW-XSUJLISDSA-N 314.447 2.991 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)cc1 116197377 NOAPIRGEHUOPGG-INIZCTEOSA-N 308.341 2.842 0 1 DFAF Nc1cccc2c1C[C@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2 28236664 RDNZGIFRHJCAOF-RTWAWAEBSA-N 322.452 2.977 0 1 DFAF Cc1nc2c(OCc3ccccc3)cccn2c1CC(=O)N(C)C 28003971 PGKFJFKGPZKQJK-UHFFFAOYSA-N 323.396 2.852 0 1 DFAF CC(=O)OCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2C(=O)O1 2356648993 WNZIMKZOGATFHC-GFCCVEGCSA-N 322.357 2.611 0 1 DFAF COc1cc(O)c2c(=O)c(O)c(-c3ccc(C)c(O)c3)oc2c1 2356725139 JMWODXNORIMEMI-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF COCCNc1cc2c(NC3CCCCC3)ncnc2cn1 40893202 CWBRSHBXLYLKEG-UHFFFAOYSA-N 301.394 2.828 0 1 DFAF CS(=O)(=O)/C=C\c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586923435 LJZNLUURAFNCSV-IHWYPQMZSA-N 308.256 2.736 0 1 DFAF O=C(CCc1ccco1)n1ncc2ccc(Cl)cc2c1=O 587652433 RSDXEONPFUADHE-UHFFFAOYSA-N 302.717 2.916 0 1 DFAF O=C(c1ccccc1)[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21 587562290 VFWCJZHSQYNVTQ-GFCCVEGCSA-N 321.336 2.739 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(N)c1)[C@@H](C2)C3=O 587433266 POBGXNWNZVBFIR-SGTLLEGYSA-N 311.337 2.775 0 1 DFAF N[C@@H](N=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586909353 YMIDGNUZOFKFMF-XYZCENFISA-N 324.340 2.867 0 1 DFAF CS(=O)(=O)c1ccc2[nH]c(CO)c(-c3ccc(F)cc3)c2c1 587651005 YSBVUGZBYIBOCL-UHFFFAOYSA-N 319.357 2.870 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 586889910 ICHNYWGAALOZIR-GFCCVEGCSA-N 309.247 2.764 0 1 DFAF COC(=O)c1cc2[nH]c([C@@H]3C[C@@H](C)CCO3)nc2cc1OC 586917305 PGJMTAFEDJTONK-XPTSAGLGSA-N 304.346 2.846 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(CC(F)F)CC1)O2 587381642 HNEURALZVMJIJW-UHFFFAOYSA-N 310.344 2.642 0 1 DFAF COc1cc(OC)c2nnc3c(c(CC(C)C)nn3C)c2c1 146626531 DAIGQBNCMVUNIQ-UHFFFAOYSA-N 300.362 2.732 0 1 DFAF Cc1c(O)ccc2c1[C@]1(CS[C@H](C(C)C)C1)N[C@H](C(=O)O)C2 963508438 KIWVSITXLHWKRM-JDFRZJQESA-N 321.442 2.656 0 1 DFAF Cn1c(N)nc(Cl)c1[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21 963112573 UBINGJAUUFRJCA-GWCFXTLKSA-N 320.799 2.905 0 1 DFAF COc1cc(OC)c2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O 1772574867 BWNOOFPEHXJKSF-UHFFFAOYSA-N 315.300 2.639 0 1 DFAF O=C1c2cccc3[nH]cc(c23)CCN1CC12CCN(CC1)CC2 166692272 FKHIPVXDHNZSRM-UHFFFAOYSA-N 309.413 2.652 0 1 DFAF Cc1nc(CCNCCN2CCCC2)cc(-c2cccs2)n1 1857535811 WWQZASKILYWKNH-UHFFFAOYSA-N 316.474 2.741 0 1 DFAF C[C@H](C(=O)NCc1ccccc1)n1sc2ccccc2c1=O 6799855 ABTRIIUAYNIMBD-GFCCVEGCSA-N 312.394 2.940 0 1 DFAF O=C(O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28569876 MRQIYHLHDJXBQK-UHFFFAOYSA-N 306.321 2.751 0 1 DFAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncc4)cc3c21 28901906 OSDRBLGNCDFLBO-JTQLQIEISA-N 320.352 2.662 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)cc1 28863952 FYCNVEYUQQYGBN-LJISPDSOSA-N 317.385 2.801 0 1 DFAF Cc1ccc([C@@H]2C[C@@H]3C=C[C@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 26839257 IHNCWQSEFKFQIZ-ZHCJQAHYSA-N 315.413 2.933 0 1 DFAF NC(=O)c1cccc2c(NCc3ccccc3Cl)ncnc12 114344873 WGFNQCWBTZTERZ-UHFFFAOYSA-N 312.760 2.994 0 1 DFAF C[C@]12CC[C@H]3[C@H](CC[C@H]4C(=O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 28524524 JKNJQLJNXNWQFK-ZTWNCRQDSA-N 320.429 2.865 0 1 DFAF CC(C)C[C@H]1n2cncc2CN(Cc2ccccc2)S1(=O)=O 62224216 ITUKYMGUUJBALP-INIZCTEOSA-N 319.430 2.773 0 1 DFAF CCOc1ccccc1C[C@H](c1cncs1)N1CCNCC1 36093238 VPVFIULLMFQQSH-OAHLLOKOSA-N 317.458 2.731 0 1 DFAF COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@H](C2)NCC3 14690991 ALUCKGVDLIEVSH-LBPRGKRZSA-N 313.353 2.945 0 1 DFAF biogenic CC(C)[C@@]1(O)CC[C@@H](C)[C@@H]2CCC(COC(=O)CC(=O)O)=C[C@@H]21 14918521 SAXZVTNJSXEHAJ-FHIHXZLISA-N 324.417 2.774 0 1 DFAF biogenic Cn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21 49049754 JJNQVVXLJXQVLY-UHFFFAOYSA-N 317.348 2.658 0 1 DFAF CCCCn1nnnc1[C@@]1(C)CCC(=O)N1Cc1cccs1 199214241 FBEPYTUWNFKQKJ-OAHLLOKOSA-N 319.434 2.573 0 3 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@]5(O)C[C@H]6[C@H](O5)[C@]436)[C@@H]1CCC2=O 137409855 BKULTEBHAPAENO-GJYZXGKXSA-N 302.414 2.905 0 1 DFAF [O-][n+]1onc2cc(OCc3ccc(Br)cc3)ccc21 95574679 BPUQNKPEPFQFFS-UHFFFAOYSA-N 321.130 2.803 0 1 DFAF O=C(O)c1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1F 391509275 OUOQAYKJOPOLRU-AWEZNQCLSA-N 314.272 2.913 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2c1 587253414 HLPXCTLBWULDAA-UHFFFAOYSA-N 318.336 3.147 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCNC2)N1 587798679 VCZPOWKOOVSACC-OTYXRUKQSA-N 313.214 2.701 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)([C@H](C)O)O2 587405523 XLCSNEHZPPPUOK-DJJJIMSYSA-N 311.381 2.905 0 1 DFAF OCc1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1 587125427 FBHCVHQTPZJGSB-UHFFFAOYSA-N 314.307 2.995 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587240770 WMCYABSRGZFCTR-AWEZNQCLSA-N 324.344 2.753 0 1 DFAF CCOCc1ccc(-c2nc3cnc(C(=O)OC)cc3[nH]2)o1 586903539 QTAKNBPOAKBGFO-UHFFFAOYSA-N 301.302 2.541 0 1 DFAF CCOC(=O)[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442519 PLASNEYONRDAHS-SNUQEOBHSA-N 316.353 2.545 0 1 DFAF N[C@@]1(c2nc3ccc(SC(F)(F)F)cc3[nH]2)CCOC1 587248116 DIYWXIHHOGRULW-NSHDSACASA-N 303.309 2.749 0 1 DFAF COc1ccc2c(c1)[C@H](c1cccc(C(=N)N)c1)N[C@H]1CC[C@H]21 962990859 CCKLWNHUEUROBD-NJAFHUGGSA-N 307.397 2.918 0 1 DFAF C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 5118902 NVCZINMXBLQUQR-GFCCVEGCSA-N 304.390 2.707 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(O)cc12 1772633671 OJJZFBYHLRFVDB-UHFFFAOYSA-N 300.358 2.516 0 1 DFAF COc1cccc(N2C(=O)O[C@@H](c3ccc(F)cc3)[C@H]2O)c1 1772572310 UMKKXTHFATVFEA-LSDHHAIUSA-N 303.289 2.851 0 1 DFAF COc1cc([C@@H](OC)[C@H](C)N)c(OC)cc1Br 13585292 JZRYUHHXNUHBTB-MADCSZMMSA-N 304.184 2.501 0 1 DFAF O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl 14946040 AXHDZQIQLDXLGI-UHFFFAOYSA-N 324.767 2.770 0 1 DFAF O=C(O)CCCCCCCOC(=O)c1ccccc1C(=O)O 202394387 MVSRWFURCUZTAM-UHFFFAOYSA-N 308.330 2.967 0 1 DFAF in-vitro COC(=O)c1c[nH]c2cc(OCCc3ccccc3)ccc2c1=O 1857588497 ZTCCYEQYLKRNFD-UHFFFAOYSA-N 323.348 2.936 0 1 DFAF Brc1cnc(N2CCCC2)nc1N1CCCCC1 2488748 AJQADDUNOLZAGX-UHFFFAOYSA-N 311.227 2.830 0 3 DFAF Cn1c2ccccc2c2c(=O)n([C@@H]3CN4CCC3CC4)ccc21 3778389 OLJPPWKUJOXYBN-QGZVFWFLSA-N 307.397 2.760 0 1 DFAF CN1[C@H]2CCC[C@@H]1C[C@H](N1Cc3nn(C)c4cccc(c34)C1=O)C2 100622338 BZBZRKGTUJWOBS-WDNDVIMCSA-N 324.428 2.544 0 1 DFAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC(=O)[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)[C@@H]3O 104377168 SSTASBUCOHAYRJ-KPXAFIJFSA-N 318.457 2.787 0 1 DFAF in-man CCCSc1nncc(-c2cnnc(SCCC)n2)n1 64540538 NXRAAJFGITUAPG-UHFFFAOYSA-N 308.436 2.728 0 1 DFAF COc1ccc(-n2c(-n3ccnc3)nc3ccccc3c2=O)cc1 66258408 IXLKYHCOYTWSTJ-UHFFFAOYSA-N 318.336 2.580 0 1 DFAF C[C@@]12CCN3CC[C@@H]1[C@]3(O)C[C@H]1[C@@H]3CC(=O)C[C@@]3(C)CC[C@H]12 2356624698 KSRVEDUZPBTCJV-BEGRTSAYSA-N 303.446 2.822 0 1 DFAF CCOC(=O)[C@H]1C[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12 34817191 IMXFIDLCDIWJRK-AMIZOPFISA-N 300.141 2.766 0 1 DFAF COc1ccc2c(c1)OC[C@H](Cc1ccc(O)c(OC)c1)C2=O 3198545 OFAYBXSZQCUARK-LBPRGKRZSA-N 314.337 2.843 0 3 DFAF biogenic,in-vitro CC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(C(C)(C)C)on1 12481767 YYCJLVGCVCLLED-KBPBESRZSA-N 321.465 2.655 0 1 DFAF biogenic C[C@@H](N)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1 13369637 XWYCGSFRLLWGTP-SNVBAGLBSA-N 314.414 2.617 0 1 DFAF biogenic c1ccc(OCCNC[C@@H]2COC[C@H](c3ccccc3)O2)cc1 40950887 ZUVHIOFWBBSJDZ-RTBURBONSA-N 313.397 2.812 0 1 DFAF O=C(NCc1ccco1)c1coc(-c2ccc3c(c2)OCO3)n1 82086242 LTHZPPHAJKXTBI-UHFFFAOYSA-N 312.281 2.593 0 1 DFAF CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ncccc12 40379259 GRGZDLVBYQYQTF-UHFFFAOYSA-N 312.300 2.881 0 1 DFAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)CC(O)=C3 238785080 BWUXJICJZBVRBE-UHFFFAOYSA-N 314.293 2.831 0 1 DFAF Cc1cc(OCC(=O)O)c(C)c2c1CC[C@H]([C@@H](C)C(=O)O)C2 25204814 NNHNPMAUJVYRRM-PWSUYJOCSA-N 306.358 2.592 0 1 DFAF biogenic FC(F)(F)c1nc(-c2cnc(NCc3cccnc3)nc2)no1 96921397 ALZUIFJAXCAFHL-UHFFFAOYSA-N 322.250 2.553 0 1 DFAF Cc1ccc(F)c(CC(=O)N[C@@H]2COc3ncccc32)c1Cl 146559235 UFKIIAFOMDYKOS-CYBMUJFWSA-N 320.751 2.975 0 1 DFAF CC[C@H]1[C@H](O)N2[C@H]3C[C@]45C[C@H]3[C@H]1C[C@H]2[C@H]4N(C)c1ccccc15 238757768 ISOYOLNBQRJHFB-GHJBZFRXSA-N 310.441 2.584 0 1 DFAF CCCCC[C@@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559727 MFDPDSKZAXSRNI-SNVBAGLBSA-N 319.361 2.663 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4C[C@H]1CCC4=O)[C@@H](C2)C3=O 587447334 QHQYJKJVDVCULH-FGGFUMCESA-N 312.365 2.961 0 1 DFAF COc1cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2cn1 587166471 CYYKUTVPQSRMOR-SREVYHEPSA-N 312.304 2.758 0 1 DFAF CCc1nccn1C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431594 PJAYBYQTCWGDQW-ACJLOTCBSA-N 312.369 2.660 0 1 DFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(OC)cncc3[nH]2)cc1 587785114 LVGHWKNRPXJKEC-CHWSQXEVSA-N 323.352 2.910 0 1 DFAF Clc1c(-c2nc3ncc[nH]c-3n2)ccnc1Br 587007698 PLKGYAGVKIXILV-UHFFFAOYSA-N 310.542 2.782 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cncc(Br)c3[nH]2)c1 586889769 GXGQVQVAXWNVSZ-GFCCVEGCSA-N 320.146 2.508 0 1 DFAF CC[C@]1(c2c[nH]ccc2=N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433668 SXLCMHIWTWHEIE-XIKOKIGWSA-N 310.353 2.556 0 1 DFAF C/C1=C/[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC/C(C)=C/CC1 169354643 UEJWFEVFWPBOOY-RHVQHCFPSA-N 319.445 2.943 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N[C@@]34[C@@H](C(=O)OC)[C@H]1C[C@@H]24 2356421481 LOOSNRNYCSXHDP-MBYPGXQNSA-N 324.424 2.778 0 1 DFAF CC(C)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356300789 XZZYUQLASKSMNJ-ZBFHGGJFSA-N 300.402 2.673 0 1 DFAF CN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1 28340820 ZZIZOMWEMOINAO-UHFFFAOYSA-N 300.358 2.614 0 1 DFAF CC(C)n1nccc1NC(=O)Cn1ccc(-c2ccccc2)n1 20453658 QKZVKUSOERJAIS-UHFFFAOYSA-N 309.373 2.966 0 1 DFAF O=C(NC1CCCCC1)[C@H](c1ccccc1)N1CCOCC1 20108390 FGMLYDACCCVTBO-KRWDZBQOSA-N 302.418 2.509 0 3 DFAF C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC(=O)O2)[C@H](O)CC1=CC(=O)CC[C@]13C 2293 FOXXEHXXDDNIKJ-IIHGSDOXSA-N 318.413 2.785 0 1 DFAF biogenic CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccoc1 49073228 SGSIFWJAOSJXHK-UHFFFAOYSA-N 319.357 2.641 0 1 DFAF O[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2Cc2ccncc21 86041446 BBDKBEJVWCSVSN-QZTJIDSGSA-N 305.381 2.752 0 1 DFAF O=S(=O)(Cc1ccc(F)cc1Cl)[C@@H]1CCCC=C1CO 40861355 YWTTWFAMSLBLNH-CQSZACIVSA-N 318.797 2.865 0 1 DFAF COc1cc(CSC(=S)n2ccnc2)cc(OC)c1OC 199242792 DNKMYQYSTKQIHO-UHFFFAOYSA-N 324.427 2.975 0 1 DFAF C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)NCc1ccccc1 95573747 IDAUGRYGLSYGLK-CYBMUJFWSA-N 323.348 2.877 0 1 DFAF CC(=O)O[C@H]1/C=C(/C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2 238766031 IAFGRUKVDHTZPP-BYGSIBNDSA-N 302.326 2.937 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)[C@@H](C)C1)[C@@H](C2)C3=O 587449176 ICXDCLXQHIIIOS-XEBNNCGOSA-N 316.353 2.702 0 1 DFAF CCC[C@@]1([C@@H](C)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587400348 QUFQKSWGXACOEJ-GTNSWQLSSA-N 305.374 2.890 0 1 DFAF Cc1cc(O)n(-c2cc3cnccc3c(Br)n2)c1O 587942393 XNJOWGUJXAVMHC-UHFFFAOYSA-N 320.146 2.903 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](CCCNC(C)=O)CC2=O 587470842 OSJUUJGDXLVMAP-LBPRGKRZSA-N 305.374 2.595 0 1 DFAF O[C@H]1CC[C@@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)CC1 586898776 KIFLKBNUJRRSNM-PHIMTYICSA-N 300.337 2.906 0 1 DFAF COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3C[C@@H]3[C@@H]5[C@@H]4[C@H]23)cc1OC 169300500 KNBHNNRMMAKKFI-RYLCYLBQSA-N 311.425 2.940 0 1 DFAF Nc1n[nH]c2c3c(oc(=O)c12)-c1ccc2ccccc2c1OCC3 169339802 KKFMKDOABIKLJC-UHFFFAOYSA-N 319.320 2.853 0 1 DFAF CN(C(=O)CCn1nnc(-c2cccs2)n1)C1CCCCC1 203474724 SCPODGFVAAXVOM-UHFFFAOYSA-N 319.434 2.583 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356418652 REVXZRCVOUBLKK-CRHSUSOYSA-N 306.446 2.930 0 1 DFAF CC(=O)N1N=C(c2ccncc2)O[C@H]1c1ccccc1Cl 103293945 BSDWMNDPIHBJCF-HNNXBMFYSA-N 301.733 2.974 0 1 DFAF Nc1nc(N)c2c(OCc3cc(F)ccc3F)cccc2n1 28971367 QEVFBFHKHXFDLP-UHFFFAOYSA-N 302.284 2.651 0 1 DFAF CO[C@]12CC[C@@]3(C)[C@H](CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2 29486174 GSPOUNBASDQSLS-SFFUCWETSA-N 311.466 2.791 0 1 DFAF O=C([C@H]1CC=CCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26181723 SOMUZHHFWKCPIF-FUHWJXTLSA-N 324.424 2.701 0 1 DFAF COc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@H]3NCC2)OCO5 14765645 OJKAVHVPMYLHTE-GFCCVEGCSA-N 323.348 2.726 0 1 DFAF biogenic COc1ccccc1[C@H]1SCC(=O)N1CCN1CCCCC1 96928643 IYTGDTQBCGMVBH-QGZVFWFLSA-N 320.458 2.755 0 1 DFAF O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)cc(O)c1 95555934 NSAJYEMYJRAPGT-UHFFFAOYSA-N 302.311 2.665 0 1 DFAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)s1 253837710 CPVVACBPWSHEPT-NDYQQICVSA-N 319.426 2.796 0 1 DFAF NC1CCC(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 587256311 FNQCUHVQNKLHGO-UHFFFAOYSA-N 319.718 2.962 0 1 DFAF CN(C)c1ncccc1-c1nc2c(Br)nccc2[nH]1 587195438 HLJDHBHGEOPDQL-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF Oc1nc(O)c2ccc(CCc3ccc(Cl)s3)nc2n1 587563413 HDOXAWQRZNIRBS-UHFFFAOYSA-N 307.762 2.936 0 1 DFAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(O)nc(N)nc2[nH]1 587951900 JSMPPXTYKRQZHT-AEJSXWLSSA-N 305.382 2.687 0 1 DFAF N[C@@]1(c2nc3ccc(C(=O)O)cc3[nH]2)C[C@H]1c1ccccc1F 587156059 LJEILNWQQYEULB-GTNSWQLSSA-N 311.316 2.742 0 1 DFAF COC(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2c1OC 587963870 UZXHJBBAUTVYIC-ZJUUUORDSA-N 316.357 2.516 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cccc(OC(F)(F)F)c2[nH]1 586900309 DLDKFERDRCDBEG-JTQLQIEISA-N 304.268 2.513 0 1 DFAF O=C(/C=C/c1nc2ccc(C(=O)O)cc2[nH]1)Nc1ccccc1 587244536 OSVKDSYJXKZKET-CMDGGOBGSA-N 307.309 2.913 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(CCO)cc2[nH]1 587118677 UGGMIPNUCZYKDA-UHFFFAOYSA-N 310.279 2.517 0 1 DFAF O=C1CSc2ccc(-c3nc4c(Cl)ncnc4[nH]3)cc2N1 587044168 QPDCXFUEINNWKQ-UHFFFAOYSA-N 317.761 2.718 0 1 DFAF CCc1cc(O)nc(SCc2nc3cncc(Cl)c3[nH]2)n1 586967363 YHZWLKZEHFWDAI-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF COc1ccc2c(-c3ccc4c(O)nc(O)nc4n3)c[nH]c2c1 587554882 KRUAXKZZLDMIST-UHFFFAOYSA-N 308.297 2.593 0 1 DFAF c1n[nH]c(-c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)n1 164802457 SZFZSBHKWBQASB-UHFFFAOYSA-N 303.325 2.950 0 1 DFAF CCOC(=O)[C@@H]1CC[C@@H](C)C[C@@]12NCCc1ccc(O)cc12 963342646 QYUKABYNDKAWEK-HNJNHCNJSA-N 303.402 2.733 0 1 DFAF COc1ccc2c(c1)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@]1(CC3)[C@@H]54 14692528 SHYHYDUMGTVXAM-MVJPYGJCSA-N 322.408 2.692 0 1 DFAF C[C@@H]1CCCCN1C(=O)Cn1ncc2c1-c1ccccc1OC2 6805229 OLYVBOLMONPLTK-CYBMUJFWSA-N 311.385 2.844 0 1 DFAF Cc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCC3)s2)c1C 6917333 XBZLPWIDZJSZEZ-UHFFFAOYSA-N 311.432 2.540 0 1 DFAF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](C(=O)NC4CC4)CC3)c12 1911584608 BBVXXRFQYGRLLY-XYPYZODXSA-N 314.389 2.524 0 1 DFAF CC1(C)CN2C(=O)c3ccccc3[C@@](O)(c3ccccc3)C2=N1 27083484 SXRXRPFGHHOKQH-IBGZPJMESA-N 306.365 2.569 0 1 DFAF Cc1ccc2c(c1)N(CCCC(=O)N1CCCCC1)C(=O)CO2 20413211 JSPUISYOURJJRJ-UHFFFAOYSA-N 316.401 2.513 0 1 DFAF CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(C(F)(F)F)cc1 117259556 RVPFDTKZDDSKCH-QWRGUYRKSA-N 302.296 2.966 0 1 DFAF COc1cc2c(cc1OC)[C@@H](O)[C@@H](c1ccc(O)cc1)CO2 2356593037 VSAAZASKZGNSDL-CXAGYDPISA-N 302.326 2.619 0 1 DFAF CCOc1nc(S(=O)(=O)c2ccccc2)cc(O)c1Cl 40979333 LDIDQNTUDPABMP-UHFFFAOYSA-N 313.762 2.672 0 1 DFAF O=C1N=c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2=N1 198129826 ISBWUDVEKHKTFG-UHFFFAOYSA-N 323.396 2.604 0 1 DFAF N=C1N=C(O)/C(=C\c2c[nH]c3c(Br)cccc23)N1 96937897 LWVFMDTWYOYNOZ-RUDMXATFSA-N 305.135 2.766 0 1 DFAF O=C1N=NC(C(=O)Nc2cc(CCc3ccccc3)ccn2)=N1 618012875 AZHSCKMNTLGFKW-UHFFFAOYSA-N 307.313 2.790 0 1 DFAF Oc1cccc2c1OCC(c1nc3cc4c(cc3[nH]1)OCCO4)=C2 586909242 VNTFAXUPYLVOJU-UHFFFAOYSA-N 322.320 2.973 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(F)c(F)c2[nH]1 586962069 OAWMYHSGHJOAQK-RXMQYKEDSA-N 323.328 2.772 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3cnnc(O)c3[nH]2)c(N)cc1F 587136968 ZSOCBIRWSOSPCA-UHFFFAOYSA-N 317.324 2.624 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1n[nH]c3cc(N)ccc13)O2 587396741 ONNJASMYOUOWGT-HNNXBMFYSA-N 308.341 2.742 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3cncc(OC)c3[nH]2)cc1 587938686 YTPJLBZUISWHHR-QFYYESIMSA-N 313.357 2.812 0 1 DFAF N[C@@]1(c2nc3cc4c(cc3[nH]2)OCO4)C[C@@H]1c1ccccc1F 587155673 JXXIINLCZHAHIN-QGHHPUGFSA-N 311.316 2.772 0 1 DFAF CC(=O)C[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 957820236 NPASWONFMPAYQY-WBVHZDCISA-N 324.332 2.873 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](C(=O)O)[C@@H]2O 13681741 ZJTRULPAEZNZLZ-HTCPCDBNSA-N 316.397 2.920 0 1 DFAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(Cl)nc1 169368041 GOJWRHCDABBPFH-HXJQVMEASA-N 318.804 2.774 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@]1(C)c1ccccc1 169723394 ZGXJMBYNJXMZKL-KBXCAEBGSA-N 315.369 2.655 0 1 DFAF Cc1cc(C)cc(CSc2nc3nc(C)cc(=O)n3[nH]2)c1 169728244 AGEGNSOTPOPRHI-UHFFFAOYSA-N 300.387 2.635 0 1 DFAF O=C(/C=C/c1ccccc1)OC[C@@H](O)c1ccc2c(c1)OCO2 1857632796 XBUPUPYBKAMLPR-RZIFZGNASA-N 312.321 2.705 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C=N[C@@](C(=O)O)(C2)c2ccccc21 1619699 NSUDYULBWAJZPC-LIRRHRJNSA-N 323.348 2.756 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc(C(=O)O)cc3[C@H](CO)[C@H]12 2356389262 OKUFKWRQSFZUDS-PAYONLEZSA-N 304.386 2.531 0 1 DFAF Cc1cc2nc(-c3ccc(Br)cc3)sc(=O)n2n1 103281107 RPFOEIPIBMQULF-UHFFFAOYSA-N 322.187 2.889 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 100854100 UQARHYGLZSIVTP-FCGPWZJWSA-N 301.361 2.865 0 1 DFAF COc1cc([S@@](C)=O)ccc1-c1nc2ncc(C)cc2[nH]1 26297045 KTKGSDVHXGOOHT-NRFANRHFSA-N 301.371 2.679 0 1 DFAF CCN(CC)CCNC(=O)c1cccc2c1-c1ccccc1C2=O 28817501 LOGTTYUJHKZIRV-UHFFFAOYSA-N 322.408 2.970 0 1 DFAF COc1ccc(Cc2nnn[nH]2)cc1OCc1c(C)cccc1C 115621501 CWUFRHCAHLQODO-UHFFFAOYSA-N 324.384 2.995 0 1 DFAF COc1nc(-c2cccc(C(F)(F)F)c2)nnc1C(C)(C)O 27555224 SADUYWFPNFWIAD-UHFFFAOYSA-N 313.279 2.793 0 1 DFAF COc1cc(NC(C)(C)CCCN)c2nc(OC)ccc2n1 28826048 MNVUXAPNWULUKH-UHFFFAOYSA-N 304.394 2.576 0 1 DFAF CC(C)(O)[C@@H](O)Cc1c[nH]c2ccc(C[C@H]3OC3(C)C)cc12 13378269 HXYYXPJRHVMUQY-JKSUJKDBSA-N 303.402 2.562 0 1 DFAF biogenic Oc1ccc(C2=NO[C@@H](c3noc(C(F)(F)F)n3)C2)cc1F 42924187 VUBBLNMHPOQZNG-SECBINFHSA-N 317.198 2.799 0 1 DFAF CCO[C@H](Cc1c(OC)ccc2ccc(=O)oc12)CC(C)(C)O 95913530 HJUIZBPKIAWXFQ-CYBMUJFWSA-N 320.385 2.910 0 1 DFAF biogenic,in-vitro COC(=O)c1cc2nc(COC/C=C/c3ccccc3)[nH]c2cn1 587780558 CNENTWRXNWBZQF-VMPITWQZSA-N 323.352 2.975 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(CO)cc2[nH]1 587052337 OSTJBDPRBHICPV-GFCCVEGCSA-N 317.776 2.657 0 1 DFAF COCCN1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512803 FMNZUJCKJWGDTA-LJQANCHMSA-N 315.413 2.622 0 1 DFAF O=C(O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586905741 AHEZVKGFWOAFRJ-RIYZIHGNSA-N 306.277 2.930 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2cc(Br)ncc2[nH]1 587955504 LICCSMYFXUTISE-UHFFFAOYSA-N 312.167 2.764 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(F)c(F)c(F)c2[nH]1 587249026 FHRHVMUGUQCOEH-UHFFFAOYSA-N 321.258 2.851 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3ncc[nH]c-3n2)c(N)cc1F 587135783 DPSNAFMZIHRGRJ-UHFFFAOYSA-N 301.325 2.870 0 1 DFAF Cc1ccnc2[nH]c(CCNC(=O)OCc3ccccc3)nc12 587228519 RHZUWHAKSGSYMI-UHFFFAOYSA-N 310.357 2.735 0 1 DFAF COC(=O)c1cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2cn1 587115014 CXRQKKOUBVVLDC-UHFFFAOYSA-N 324.262 2.769 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2ccc(C(=O)O)cc2[nH]1 586962316 PYQHNTMLYTXKLQ-QMMMGPOBSA-N 300.343 2.904 0 1 DFAF COC(=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586906968 BPXUJBCMDGDYRT-UHFFFAOYSA-N 322.320 2.988 0 1 DFAF COC(=O)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2n1 586878916 IKKBNZGQMWUEHD-RMKNXTFCSA-N 323.308 2.613 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)cnc2[nH]1 586960981 DURYYFQOPRFXAV-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF COC(=O)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2n1 587115585 QKGOORNXOCQHCS-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF Nc1cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2cn1 587118404 NFYXUPAFLMKHOU-UHFFFAOYSA-N 322.294 2.681 0 1 DFAF Cc1nccc2[nH]c(C3(C(=O)OC(C)C)CC(F)(F)C3)nc12 587131997 ZGAGZVHEJFLVPB-UHFFFAOYSA-N 309.316 2.885 0 1 DFAF CCn1cc([C@@]2(CC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429947 CDMFVIBMCCUZPL-RDTXWAMCSA-N 312.369 2.965 0 1 DFAF COc1ccc(Cn2cc3c(=O)[nH]nc-3c3ccccc32)cc1 230447214 FGGPBXWWIPXYIP-UHFFFAOYSA-N 305.337 2.886 0 1 DFAF OC[C@H](COc1cccc2cnccc12)NCc1ccccc1 169320924 UMTJYKJGFQCZHD-QGZVFWFLSA-N 308.381 2.764 0 1 DFAF O=C(Cc1nc2ccccc2[nH]c1=O)c1c[nH]c2ccccc12 1864494 CCHNHZBCDADIRM-UHFFFAOYSA-N 303.321 2.830 0 1 DFAF CCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 1910127 BPEUNITZUWVNLM-CABCVRRESA-N 320.389 2.782 0 1 DFAF COCCn1c(SCc2cccnc2)nnc1-c1ccco1 4856111 PEQKYIDALZXYHZ-UHFFFAOYSA-N 316.386 2.872 0 3 DFAF Fc1cccc([C@]2(CNCCNc3cccnc3)CCOC2)c1 103526327 AJOMMUVGQMILAF-SFHVURJKSA-N 315.392 2.581 0 1 DFAF CC1=Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2S1(=O)=O 26383411 RGAITLAGUXNDFI-UHFFFAOYSA-N 323.153 2.605 0 1 DFAF O=C(NCCCCn1cncn1)c1ccc(Cl)c(Cl)c1 27562207 BAIINSBKXDBVER-UHFFFAOYSA-N 313.188 2.795 0 1 DFAF C[C@@]12C=C[C@@H](C1)[C@@H]1CC[C@@H]3[C@](C)(CO)C[C@H](O)C(=O)[C@]3(C)[C@@H]1C2 2356458415 NGAJPPVOCGTDKG-MNNPKJBPSA-N 318.457 2.954 0 1 DFAF CC(C)(C)c1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)[nH]n1 2356583769 GNDWNUOYNUIWFE-ZFWWWQNUSA-N 318.465 2.702 0 1 DFAF CNC(=O)C=CC(C)=C[C@H](C)C(=O)c1ccc(N(C)C)cc1 2356775532 MOIJZGIUQNRPTH-AWEZNQCLSA-N 300.402 2.820 0 1 DFAF Cc1cc(O)cc(O)c1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 2356808219 YOPSJQUICRUGNS-AWEZNQCLSA-N 302.282 2.524 0 1 DFAF Cc1ccc(NC(=O)c2c(C)nn(-c3ccccn3)c2O)cc1 73221231 LTWDKYGZNUBRHL-UHFFFAOYSA-N 308.341 2.842 0 1 DFAF COc1cc(-c2cc(=O)c3c(O)cccc3o2)cc(OC)c1O 40938979 BTTNEDIXDIOSHP-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(C1CCCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1 96283292 SUAYOQXZKAZWPX-CALCHBBNSA-N 313.445 2.947 0 1 DFAF O=C(OCc1ccccc1)c1cc2c3ccccc3[nH]c(=O)n2n1 95596349 ADGQKLPPKZARDX-UHFFFAOYSA-N 319.320 2.533 0 1 DFAF COc1ncc(F)cc1-c1nc2c(Br)nccc2[nH]1 587175909 JVAQHCCNMLIMQU-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF COC(=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812571 ZUAYOHBSCSSLDC-FUXBKTLASA-N 316.170 2.511 0 1 DFAF N[C@@]1(c2nc3ccc(C(=O)O)cc3[nH]2)C[C@@H]1c1ccccc1F 587156058 LJEILNWQQYEULB-DIFFPNOSSA-N 311.316 2.742 0 1 DFAF CC(=O)Nc1cnccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587390662 PMGHQSHEDYGAJI-MRXNPFEDSA-N 311.341 2.637 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2ccc(I)cc2[nH]1 587123387 ITOGPCUYGODBOU-ANLVUFKYSA-N 319.121 2.525 0 1 DFAF Cc1ccc(SCc2nc3c(O)nc(O)nc3[nH]2)c(C)c1 586964612 IEHBNLZFRLBEKI-UHFFFAOYSA-N 302.359 2.673 0 1 DFAF COc1ccc(C(=O)CCc2ccc3c(c2)OCO3)c(O)c1 1772621455 WFLBCNHQILIFDG-UHFFFAOYSA-N 300.310 2.945 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169315847 KWHGMPGPUYLMAE-XUWVNRHRSA-N 322.836 2.926 0 1 DFAF O=C(NCCc1ccccc1)[C@H](O)CCc1ccc(Cl)cc1 1911570379 AWQGJEVAGAQGEL-QGZVFWFLSA-N 317.816 2.992 0 1 DFAF O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)C1CCC1 4388668 KGOLPQAFAPSHSH-UHFFFAOYSA-N 319.364 2.934 0 3 DFAF O=C([C@@H]1CC=CCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26181721 SOMUZHHFWKCPIF-AEFFLSMTSA-N 324.424 2.701 0 1 DFAF COc1cc(C2CNC(=O)NC2)ccc1O[C@H]1C[C@@H]2CC[C@@H]1C2 100525871 IYJCKDCHALDPHI-KFNAQCHYSA-N 316.401 2.659 0 1 DFAF in-man CCCn1c(Cn2c(=O)oc3ccc(C)cc32)n[nH]c1=S 28868880 ZDWCHGIVMXDUGN-UHFFFAOYSA-N 304.375 2.615 0 1 DFAF O=C1O[C@@H](O)C(c2cccc3ccccc23)=C1Br 28642594 OVTWJTCPQYJAER-CYBMUJFWSA-N 305.127 2.821 0 1 DFAF COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O 14758991 JNJLRXUXPJHPCK-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic Cc1ccc2cccc(O)c2c1CC[C@@H]1C[C@H](O)CC(=O)O1 14711423 WPIRBMJVHYVQRJ-UONOGXRCSA-N 300.354 2.853 0 1 DFAF biogenic COc1ccc2c(c1)O[C@H](c1cc(O)c(OC)c(O)c1)CC2=O 136972268 XJIKWTHIVSKZKY-HNNXBMFYSA-N 316.309 2.822 0 1 DFAF Cc1cnc(N(C)CCN(C)C)nc1NCc1ccccc1F 82202153 PHXDCCYOIWDXHZ-UHFFFAOYSA-N 317.412 2.534 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3)nc12 49114993 WBSPNPVOFBRUKC-AWEZNQCLSA-N 306.369 2.753 0 1 DFAF Oc1ccc(CO[C@H]2COc3c(ccc4c3OCO4)C2)cc1 238778987 ZOGSNRBCBBWRGW-CQSZACIVSA-N 300.310 2.641 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O 261496248 HLQYTKUIIJTNHH-VRSVOVRASA-N 306.446 2.930 0 1 DFAF endogenous,in-man Cn1ccnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576188 IBTDNQNRONPZKD-RHSMWYFYSA-N 322.320 2.829 0 1 DFAF CNc1c(F)cccc1-c1nc2ccc(C(=O)OC)nc2[nH]1 587136002 UZTDNJNDJHIWJA-UHFFFAOYSA-N 300.293 2.592 0 1 DFAF COc1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2n1 587059105 MIDMVIWVUDBHQA-LLVKDONJSA-N 302.765 2.862 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cnc(OC)cc3[nH]2)cc1 587784236 GHNOCEZGTMZREH-STQMWFEESA-N 323.352 2.910 0 1 DFAF COc1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2n1 587125533 GTSCDETXZPWNBN-UHFFFAOYSA-N 315.295 2.907 0 1 DFAF N[C@H](c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(F)cc1F 587152147 ZIJSTOAZOVHDBX-HNNXBMFYSA-N 317.295 2.660 0 1 DFAF COc1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cc1OC 587149132 DIDPBFZGAIXQCH-HNNXBMFYSA-N 319.311 2.906 0 1 DFAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccnc(O)c2[nH]1 586962799 HQFAOWPNTPFGGS-SECBINFHSA-N 317.374 2.711 0 1 DFAF CC[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587825276 CKTDDYMKHJUYIX-UHLUBPPHSA-N 316.170 2.812 0 1 DFAF c1ccc2c3c([nH]c2c1)C[C@@]1(C3)NCCc2nc3ccccn3c21 962991739 FDQHZMJYMKYHHY-HXUWFJFHSA-N 314.392 2.955 0 1 DFAF O[C@@H]1C=C[C@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962718203 XRSQJLCTWNLCDV-XNJGSVPQSA-N 305.418 2.705 0 1 DFAF CO[C@@]12CCC[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 1772646047 IWNLIUUGJPKDCB-GRGSLBFTSA-N 315.413 2.610 0 1 DFAF CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1 13806918 KCDYLYMPNGUYNO-UZLBHIALSA-N 304.393 2.978 0 1 DFAF C1CCN2C[C@@]34C[C@@H](C[C@@H]5CCCN([C@@H]53)[C@@H]3CCC[C@@H]4N3)[C@@H]2C1 169486103 MRLGBUWOAFGOBH-ONDWCAEFSA-N 315.505 2.813 0 1 DFAF O=C(O)/C=C/c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12 201419796 ZKGGCZGXEZKASH-ZZXKWVIFSA-N 322.242 2.897 0 1 DFAF O=C(CC[C@@H]1CC(=O)Nc2ccccc21)NCc1cccnc1 261291 XXVCQQHCOHENHE-CQSZACIVSA-N 309.369 2.604 0 3 DFAF CC(=O)C[C@@H]1C(=O)O[C@@H]2/C(=C/CC(=O)O)C(=C(C)C)CC[C@@H]12 102778955 JCMXSAQKGHHCDN-KDZHCKJRSA-N 306.358 2.655 0 1 DFAF CCOC(=O)[C@H]1Cc2c(sc3ccccc23)CN1C(C)=O 26836178 FXDXIQFBJLQPCX-CYBMUJFWSA-N 303.383 2.738 0 1 DFAF C[C@@]1(c2ccncc2)N=c2ccccc2=C2Nc3ccccc3N21 104028532 MLAQPMHGYSPTJR-HXUWFJFHSA-N 312.376 2.586 0 3 DFAF C[C@H]1Oc2cc(O)c(Br)cc2C(=O)[C@@H]1n1ccnc1 27407174 XGEUVUCXEGQMOB-JMCQJSRRSA-N 323.146 2.556 0 1 DFAF CCCOc1cccc(-c2nc(N)[nH]c(=O)c2Br)c1 29547627 VWDVFOYPWUDFQT-UHFFFAOYSA-N 324.178 2.570 0 1 DFAF O[C@H](CNCCOc1ccc(Cl)cc1)COc1ccccc1 34007055 YEDABNPBABJIET-OAHLLOKOSA-N 321.804 2.748 0 1 DFAF CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1 36289085 KEJJHXOCVWEEKK-UHFFFAOYSA-N 316.445 2.846 0 1 DFAF COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1O 14757307 SKFRLAKORAYOJO-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic C/C=C1/CN2CC[C@]34c5ccccc5N[C@H]3/C(=C/O)[C@H]1C[C@]24O 138246699 CMDBBCMUPZOZNV-YBLBLLAWSA-N 310.397 2.535 0 1 DFAF NC1=N[C@]2(CO1)c1cc(Br)ccc1OCC21CCC1 149299048 GOBYJQFUBCMBOX-CQSZACIVSA-N 323.190 2.552 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCOC2 587607625 IGNPUNZQRVSKQO-MAUKXSAKSA-N 312.321 2.903 0 1 DFAF COc1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128804 RBOGMLBIHBXPIT-UHFFFAOYSA-N 316.271 2.614 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)([C@H](C)O)O2 587412710 KEIFCDGQYIIHCI-QFYYESIMSA-N 303.383 2.880 0 1 DFAF COc1cc2c3c(c1)OC1([C@H]4[C@H]5C[C@@H]6[C@H]4[C@@H]4C[C@H]6[C@@H]5[C@H]41)[C@@H](C2)C3=O 587448052 YFDPHGGICPVYRJ-AXUSDQRESA-N 320.388 2.959 0 1 DFAF O[C@@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)C1CCOCC1 586913539 MZVZLBUOFVRMBY-SNVBAGLBSA-N 302.161 2.725 0 1 DFAF N=c1[nH]c2nc(CCCCc3cccc(O)c3)nc-2c(Cl)[nH]1 586895958 FIBAXAVPAVEBSU-UHFFFAOYSA-N 317.780 2.641 0 1 DFAF C[C@@H]1CCC[C@H](NC(=O)C[C@H]2Nc3ccccc3NC2=O)[C@@H]1C 4034681 KXUMMGRAULKKMW-NFFDBFGFSA-N 315.417 2.750 0 3 DFAF Cc1ccnc(NC(=O)c2cc(Oc3cncnc3)ccn2)c1 167498514 KDFUQIMAMPWVOT-UHFFFAOYSA-N 307.313 2.620 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@@H]1NC(=O)C[C@@H]1c1ccccc1 4928685 VDELVQOVXHYZNZ-CRAIPNDOSA-N 308.381 2.914 0 3 DFAF Cc1ccnc(-c2cc3n(n2)CCN(C(=O)c2ccccc2)C3)c1 1857568952 AXWXGSCINRZVGZ-UHFFFAOYSA-N 318.380 2.910 0 1 DFAF CCOC(=O)Nc1ccc(C)c(O[C@@H](C)C2=NCCN2)c1C 27704156 WIUPCWPIQOGOKP-LBPRGKRZSA-N 305.378 2.641 0 1 DFAF CC(C)n1cc(CN2CCN(C)[C@@H](CCO)C2)c2ccccc21 20863953 NUHSFPCVQZCFES-KRWDZBQOSA-N 315.461 2.721 0 3 DFAF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O 29130387 HFWBWYBUJIGCHA-IWEFOYFVSA-N 303.402 2.781 0 1 DFAF CN1C(=O)[C@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N 34948295 BEDDENNXVBITIQ-IJWPFNNMSA-N 323.440 2.885 0 1 DFAF COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1OC 40914993 IRHKZCMSDBXLIM-UHFFFAOYSA-N 311.341 2.619 0 1 DFAF O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1 299852926 ZMFIHECYAFMGFR-UHFFFAOYSA-N 301.323 2.632 0 1 DFAF COc1cc2nc(-c3c(N)cccc3C(=O)O)[nH]c2cc1F 587248798 WMLAHFYMZODIMQ-UHFFFAOYSA-N 301.277 2.658 0 1 DFAF Oc1nncc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587951388 UBCYKCCWFMDSKU-UHFFFAOYSA-N 300.362 2.544 0 1 DFAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c(N)ccnc3[nH]2)cn1 587245562 WBIKBVZBPRQFHL-UHFFFAOYSA-N 310.361 2.587 0 1 DFAF CCNC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868897 WSLQXAPWWQNPQJ-UHFFFAOYSA-N 314.267 2.550 0 1 DFAF COC(=O)c1cccc2nc([C@@H](C)Sc3ncccn3)[nH]c12 586963316 HFJNCDYTAXPPJH-SECBINFHSA-N 314.370 2.993 0 1 DFAF Cc1cc(F)cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962890033 AONARVRKDLMHDL-HOCLYGCPSA-N 303.308 2.962 0 1 DFAF Cc1cc2c(cc1F)[C@@](c1ccncc1)([C@H]1CCNC1)NCC2 962093006 OHUFSEYRQUHNCX-QFBILLFUSA-N 311.404 2.528 0 1 DFAF COc1ccc(OC(=O)/C=C2/C(=O)N(C)c3ccccc32)cc1 1772584093 MTRJJGVYMLSZNC-RVDMUPIBSA-N 309.321 2.661 0 1 DFAF COc1ccc(CCC(=O)c2ccc(O)c(OC)c2O)cc1 14505498 IAZAAODSJBTRMV-UHFFFAOYSA-N 302.326 2.931 0 1 DFAF biogenic C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/c2ccco2)[C@@H]1C 5113208 ISHXVBNQBLMUMA-DVRCKTRDSA-N 305.374 2.777 0 1 DFAF C[C@H]1CC[C@H](Oc2ccnc3sc(C(N)=O)c(N)c23)CC1 1857548676 BVRFCPAZFDRJQR-KYZUINATSA-N 305.403 2.935 0 1 DFAF O=C(O)C[C@H](c1ccc(Cl)cc1)c1ccn2cnnc2c1 1857560881 SWOWNOACGTWAQM-CYBMUJFWSA-N 301.733 2.989 0 1 DFAF O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1 1857601319 AHBYNFWXQKNQIW-UHFFFAOYSA-N 304.353 2.601 0 1 DFAF Cc1c(C)c2c(c(C)c1O)[C@@H](CN1CCN(C)CC1)C(C)(C)O2 22578990 PDDUBUNHOQKCOS-OAHLLOKOSA-N 318.461 2.819 0 1 DFAF COc1ccc2ccccc2c1C(=O)N[C@@H]1CN2CCC1CC2 29330098 VGNHDWYAEQGWKW-MRXNPFEDSA-N 310.397 2.672 0 1 DFAF CC[C@@H]1OC(=O)CCCCCCCC=C[C@@H]2[C@H](O)[C@H](O)C[C@@H]12 2356634543 HHGGSGYLANSCRF-QXUSFIETSA-N 310.434 2.967 0 1 DFAF CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21 64504030 AGEIBLLCZVGHLI-UHFFFAOYSA-N 305.345 2.600 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 123366046 REVXZRCVOUBLKK-ALTWVGJHSA-N 306.446 2.930 0 1 DFAF COc1cc(F)ccc1-c1cncc(CNC(=O)C2CC2)c1 71340288 HWSSZEHYQJYQQM-UHFFFAOYSA-N 300.333 2.923 0 1 DFAF COC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@@H]1OC 15121599 FBIOTKKGJNFUMI-KRWDZBQOSA-N 314.293 2.699 0 1 DFAF biogenic CSc1ncnc2ncn([C@H]3COc4ccccc4CO3)c12 40862801 JCSAYQPFRRPHHH-GFCCVEGCSA-N 314.370 2.656 0 1 DFAF CC(=O)O[C@@H]1C[C@H](c2ccccc2)OC(=O)CCCCC1=O 199201918 XSFKYSXGYYKPLJ-HZPDHXFCSA-N 304.342 2.736 0 3 DFAF CNCCN(C)Cc1c[nH]nc1-c1ccc(OC(C)C)cc1 474608404 LIENDGUHQUTLMD-UHFFFAOYSA-N 302.422 2.515 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2ccccc2N[C@@H]1C 587400821 PBAGGLJXZGEPAI-WYRIXSBYSA-N 322.364 2.978 0 1 DFAF O=C(c1n[nH]cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587873630 FJTLVVVUGSDWCM-UHFFFAOYSA-N 304.668 2.860 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H](F)C(=O)OC)CC2=O 587464695 WEUBIAQWIYYKTK-DOTOQJQBSA-N 324.348 2.970 0 1 DFAF O=C1c2ccc(O)cc2O[C@@]2(CCNC2)[C@@H]1c1ccc(F)cc1 587345638 JDXIURIOKUXGNU-SJLPKXTDSA-N 313.328 2.622 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](Cc1ccccc1)C3 587561186 FAAVTAGBTHNMHF-LBPRGKRZSA-N 307.353 2.784 0 1 DFAF Nc1ncnc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc12 586897264 XOXFJCSIEIVKCG-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF COc1nccc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587042210 JVMXOCKOYZBOCL-SNVBAGLBSA-N 320.418 2.587 0 1 DFAF CCOc1n[nH]c(-c2nc3cncc(C)c3[nH]2)c1Br 586979378 BNWFPPNGIKAWNJ-UHFFFAOYSA-N 322.166 2.818 0 1 DFAF Nc1cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2cc1N 587167883 ZCYPFVYIPOQYLK-AATRIKPKSA-N 311.320 2.518 0 1 DFAF O=c1[nH]nc(-c2ccc(F)cc2)n1-c1cc(Cl)ccc1O 13558787 MHZFCQSAFRJDIM-UHFFFAOYSA-N 305.696 2.726 0 1 DFAF COc1ccc(C(=O)CC(=O)C(=O)O)cc1Cc1ccccc1 13675113 UCNZQWDFHXKCND-UHFFFAOYSA-N 312.321 2.513 0 1 DFAF COc1ccc2c(=O)c(C(=O)O)c(-c3ccc(O)cc3)oc2c1 13820362 DHSSGTURPWMUKX-UHFFFAOYSA-N 312.277 2.872 0 1 DFAF CCc1ccc(NC(=O)[C@H]2NC(=O)C[C@H]2c2ccccc2)cc1 6820916 NUHOEIYNWXHYQD-WMZOPIPTSA-N 308.381 2.860 0 1 DFAF CC=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@@H](O)[C@@H]12 2356353653 RSRIAINFSJYBOA-BFPUKSLXSA-N 306.402 2.951 0 1 DFAF COc1ccc([C@H]2CC(=O)Oc3c(O)cc(O)cc32)cc1OC 1911586158 WZZVRZDNNLLXFW-LLVKDONJSA-N 316.309 2.556 0 1 DFAF COC(=O)[C@H](C)Oc1ccc(N(C)c2ncc(Cl)cn2)cc1 29307633 UGZMLVLGLMSTCZ-JTQLQIEISA-N 321.764 2.838 0 1 DFAF COc1cc([S@](C)=O)ccc1-c1nc2ncc(C)cc2[nH]1 26297050 KTKGSDVHXGOOHT-OAQYLSRUSA-N 301.371 2.679 0 1 DFAF O=C1c2cccc3cccc(c23)N1CC(=O)N1C[C@H]2CC[C@@H]1C2 66259788 SFWYDLMPHCAWOR-GXTWGEPZSA-N 306.365 2.811 0 1 DFAF CC[C@@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1CCO 14680758 BQKULDKJGYXIKE-WWGRRREGSA-N 305.418 2.729 0 1 DFAF biogenic COc1cc2c(cc1O)O[C@@H]1c3ccc(OC)c(O)c3OC[C@H]21 14763399 VZIKGICBEBXIRX-QLJPJBMISA-N 316.309 2.725 0 1 DFAF biogenic COc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12 84688777 HZTQEEZIBRJLQV-UHFFFAOYSA-N 313.382 2.938 0 1 DFAF CC[C@H]1C=C(C(=O)N[C@@H](C(=O)O)[C@H](C)CC)[C@H]2CCC(=O)[C@H]2C1 238771337 RKSQYDBORLFRPF-XRMRDTNMSA-N 321.417 2.554 0 1 DFAF NCCNc1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1 96907920 DHPZLICMVMXAJW-UHFFFAOYSA-N 320.352 2.707 0 1 DFAF CCC[C@@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299841261 YVPATVSUESDSIU-LLVKDONJSA-N 310.346 2.786 0 1 DFAF Cc1ncc(-c2ccnc(SCCN)n2)c(-c2ccco2)n1 299850279 XNDUYPVUDOJYQE-UHFFFAOYSA-N 313.386 2.553 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(F)c(F)c2[nH]1 587094662 SCFBSAMBQIYHNI-RXMQYKEDSA-N 307.222 2.971 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1cncn1C)CC2=O 587471472 RHUBSHXPQYTVOG-KRWDZBQOSA-N 300.358 2.959 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 587235144 MDAFFIPOWBMVPT-CABCVRRESA-N 321.380 2.991 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccnc(N)c2[nH]1 587233256 LCMWKJJJJNJJFW-UWVGGRQHSA-N 317.393 2.701 0 1 DFAF COc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cn1 587035192 NBNHZWJXXOLRJG-GFCCVEGCSA-N 301.371 2.885 0 1 DFAF Cc1c(F)ccc2c1[C@@](c1cccnc1)(c1cnccn1)NCC2 962092088 LTBQFODYWDHEAD-LJQANCHMSA-N 320.371 2.757 0 1 DFAF O=C(O)CSc1n[nH]c(-c2cccc(N3CCCCC3)c2)n1 205425149 NNSDVEJPUGRTPA-UHFFFAOYSA-N 318.402 2.639 0 1 DFAF CN(C)c1cccc(-c2cnc3cnc(-c4cnn(C)c4)cn23)c1 1857609707 PGJJLZBEQHVQTP-UHFFFAOYSA-N 318.384 2.863 0 1 DFAF CCN1C[C@@H](C)OC(=O)[C@@H]1CC(=O)Nc1ccc(C(C)C)cc1 117790126 DTWPPXHGGMVPSD-CJNGLKHVSA-N 318.417 2.774 0 1 DFAF Cc1nc2cc(Cl)c(Cl)cc2nc1N1CCN(C)CC1 29053366 FSLJVYWURXHTHK-UHFFFAOYSA-N 311.216 2.997 0 1 DFAF Cc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356487918 RNLJAPVLHKLWRY-XJKSGUPXSA-N 303.381 2.963 0 1 DFAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@@H]2OC(CC)(CC)O[C@@H]2C1 2356521322 SCHJNOIKKOXIPF-QNWHQSFQSA-N 318.435 2.923 0 1 DFAF O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@H](CO)C1 82081326 MBTAQHFRGNQVJO-LBPRGKRZSA-N 317.414 2.731 0 1 DFAF CNC(=O)c1ccc(Cl)nc1N(C)c1ccc(OC)cc1 95595190 AZWMOTFWTMQLOV-UHFFFAOYSA-N 305.765 2.871 0 1 DFAF CCOc1cccc([C@]2(N3CCNCC3)[C@H]3C[C@H](C)C[C@H]32)c1 261137342 MJPGIDDVWJVRLS-HDAMYQFDSA-N 300.446 2.862 0 1 DFAF Nc1nccc2nc(-c3ccnc(Br)c3Cl)[nH]c12 587007192 NPYYRSYWAYWLFN-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF Oc1nc(O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)nc2n1 587368142 CCUPUUHHTMKBDU-UHFFFAOYSA-N 313.704 2.633 0 1 DFAF Oc1ccc(O)n1-c1cc2cnccc2c(Br)n1 587940743 MGVXMIQXAIAMNT-UHFFFAOYSA-N 306.119 2.594 0 1 DFAF CC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1 587605772 AUPCDXWQDNCTHT-PBHICJAKSA-N 312.321 2.759 0 1 DFAF Nc1cnc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)nc1 587253029 YFPYBNNVACHLMA-UHFFFAOYSA-N 315.336 2.833 0 1 DFAF CCOC(=O)C1[C@H]2CC3(C[C@H]12)NCCc1c3sc(C)c1C 963032723 VDIMPVDFQSTOAV-YRFCHQJDSA-N 305.443 2.925 0 1 DFAF COC[C@@H]1[C@@H]2CC[C@]3(NCC(C)(C)c4cc5c(cc43)OCO5)[C@H]21 963390846 NMNNPZFWIPTLSC-XADVXLBKSA-N 315.413 2.794 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(C(F)(F)C(F)F)NCC2 962930136 KLOYPFKKJADEOX-AWEZNQCLSA-N 318.314 2.650 0 1 DFAF CC1=NN2C(=O)[C@@H](C)Oc3ccc(Br)cc3[C@H]2C1 1857760096 OFRBAXXHIGBGTR-LDYMZIIASA-N 309.163 2.879 0 1 DFAF COC(=O)c1cc2c(o1)CCCN1CCC3=CC[C@H](OC)C[C@]321 14695489 DAPYBMFGKSROPI-UGSOOPFHSA-N 317.385 2.649 0 1 DFAF biogenic C[C@H](C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)N=O 169687490 RSFOBQRGBRAXIZ-FZKQIMNGSA-N 310.353 2.966 0 1 DFAF N=C(CCc1ccccc1)[PH](O)(O)[C@H](N)Cc1ccccc1 169719866 MGAYSHSVONPYGL-KRWDZBQOSA-N 318.357 2.688 0 1 DFAF O=C1N[C@@H](c2cn(Cc3ccccc3)cn2)Nc2ccccc21 1857745653 DAQXZWLRAXGYSY-KRWDZBQOSA-N 304.353 2.786 0 1 DFAF CC(C)(C)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1 6809505 IAILNENDGXBAOK-HUUCEWRRSA-N 310.463 2.664 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCCCc1ccccc1 101591972 DHQYUPWRESNGBC-XQLSODPASA-N 307.437 2.770 0 1 DFAF CN1CCN=C1NCCCCSc1c[nH]c2ccccc12 26402120 PSNYJEFFTFJLFY-UHFFFAOYSA-N 302.447 2.931 0 1 DFAF O=C(O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1 27766327 UFMHCHURMLZXOK-UHFFFAOYSA-N 306.749 2.870 0 1 DFAF CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)S(=O)(=O)O)[C@](C)(O)CC1 137619416 PQQXTQLPHMIWHX-BARDWOONSA-N 302.436 2.786 0 1 DFAF OC[C@@H]1[C@@H](c2ccccc2)[C@@H](CNCC2CCC2)N1CC1CC1 95895765 AUUWENATWORZMB-AQNXPRMDSA-N 314.473 2.615 0 1 DFAF C[C@@H](NC(=O)C[C@@](C)(O)CCO)c1cccc2ccccc12 238786210 ORMXABYRHUTFFE-ACJLOTCBSA-N 301.386 2.541 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1NC[C@H]2CCC(=O)OC 95564594 UXKSWSRHKZPWJX-LLVKDONJSA-N 306.362 2.599 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 255204697 CXGDRQWRJUSSAR-KHYHMXDNSA-N 308.462 2.722 0 1 DFAF Cc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)c1 653795234 HXRIKMSRKFZFAO-UHFFFAOYSA-N 310.332 2.590 0 1 DFAF CCc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN(C)C 653872496 FCWPHMAVXUGUKP-UHFFFAOYSA-N 314.429 2.993 0 1 DFAF CNc1c(F)cccc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587136320 YKALVGJTPMFMHW-UHFFFAOYSA-N 319.361 2.814 0 1 DFAF COc1ccc(/C=C\Cc2nc3c(N)ccnc3[nH]2)c(OC)c1 587930641 UCBIAEYKLWCXEM-ARJAWSKDSA-N 310.357 2.813 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cnccn1 587868168 HOBDWXZTQLEEER-UHFFFAOYSA-N 321.262 2.752 0 1 DFAF O=C(CCCc1nc2cncnc2[nH]1)c1ccc(Cl)cn1 587081055 KPFMUIZVKNJTAH-UHFFFAOYSA-N 301.737 2.607 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4nc(N)oc4c1)[C@@H](C2)C3=O 587431888 ICGQDPVVQRYMAD-GTNSWQLSSA-N 322.320 2.907 0 1 DFAF OCCc1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895504 KGWWWDSSNIRIOU-UHFFFAOYSA-N 300.402 2.682 0 1 DFAF COC(=O)c1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587442349 KHYNGUBRSXQNIK-KDOFPFPSSA-N 324.332 2.971 0 1 DFAF COC(=O)C[C@@H]1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443861 QCSFFOVDMLVJES-CRPGXEFLSA-N 316.353 2.545 0 1 DFAF Cc1nn(C(C)C)cc1[C@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963035372 RKKHUMDZBREBKL-YJYMSZOUSA-N 324.428 2.915 0 1 DFAF Cc1cc(C(=O)N[C@@H](C)c2cccc(O)n2)ccc1-c1cn[nH]c1 1772629773 JIKXBQFIZHCFMI-LBPRGKRZSA-N 322.368 2.977 0 1 DFAF CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NCC3CC3)c12 1772581774 NTJCHTSHOGWLTQ-AATRIKPKSA-N 314.389 2.532 0 1 DFAF COc1ccc(C2=NN(C)C(=O)[C@@H]3CCCC[C@H]23)cc1OC 13474074 AXZKFSDYFLRTKE-QWHCGFSZSA-N 302.374 2.686 0 1 DFAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2[C@@H](O)c1c3[nH]c2ccccc12 14768008 KDRFNXOMCKQGNV-KLFOFGKISA-N 310.397 2.515 0 1 DFAF CC[C@H]1Oc2ccccc2N(CC(=O)NCc2ccccc2)C1=O 2923906 PAIMRIPKNJZXNA-MRXNPFEDSA-N 324.380 2.507 0 1 DFAF CC1(C)N([O])C(c2ccc(Br)cc2)=[N+]([O-])C1(C)C 101437375 PMAZYCNXXFRSMN-UHFFFAOYSA-N 312.187 2.924 0 1 DFAF COC(=O)[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@H]2[C@H]1O 66262045 SSTCVPPHLYKADK-GVLSGGHMSA-N 316.397 2.618 0 1 DFAF O=C(c1ccc(Cl)cc1)[C@@](O)(Cn1cncn1)C1CCCC1 26008950 XTBBDTROSJNCDT-MRXNPFEDSA-N 319.792 2.736 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@H]3[C@H]2C[C@H]1[C@H]4C(=O)OC 2356480210 UBWVEGSADBOAEC-KVSMCJPQSA-N 324.424 2.562 0 1 DFAF COc1cc2c(cc1O)C[C@H]1CNCc3cc4c(c-2c31)OCO4 2356659937 YMVJZIUNDANKHA-JTQLQIEISA-N 311.337 2.539 0 1 DFAF COC1=C2C[C@H](C(C)(C)O)O[C]2N(C)c2c(OC)cccc21 2356826693 BPZJJBYTGILJRU-CYBMUJFWSA-N 304.366 2.552 0 1 DFAF COc1c2c(c(OC)c3c(OC)c4ccoc4nc13)OCO2 15222436 COJPQYSBAPMFIW-UHFFFAOYSA-N 303.270 2.736 0 1 DFAF biogenic COc1ccc(C(=O)[C@H]2CN=C3C=CC=C(C)N3C2)cc1OC 43077685 JVOOPNZXCLHVRP-AWEZNQCLSA-N 312.369 2.690 0 1 DFAF COC(=O)c1c(OC)c(C)c(OCC=C(C)C)c2c1C(=O)OC2 40866172 NSPVWZKDDNWEAO-UHFFFAOYSA-N 320.341 2.806 0 1 DFAF CC1(C(=O)N2C[C@@H]3CN(c4ccccn4)C[C@@H]3C2)CCCCC1 96283289 TXPKVAPIGMNWBO-IYBDPMFKSA-N 313.445 2.947 0 1 DFAF COc1cc(O)cc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1 96913333 MHTATBQNQJVCME-UHFFFAOYSA-N 311.293 2.638 0 1 DFAF CCCN(C[C@H](C)O)[C@H]1CCc2cc(OC)c(OC)cc2C1 253633257 HRJACMZUAXVAOH-BBRMVZONSA-N 307.434 2.654 0 1 DFAF NC(=O)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587780928 MFGOETJMWHBYAC-DAXSKMNVSA-N 307.353 2.892 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3cc(S)ccc3F)nc12 587142649 JFZCLJNUTGMBQZ-UHFFFAOYSA-N 303.318 2.839 0 1 DFAF Oc1cccc([C@H](O)c2nc3cncc(Br)c3[nH]2)c1 586889783 GXGQVQVAXWNVSZ-LBPRGKRZSA-N 320.146 2.508 0 1 DFAF N=c1[nH]cc2nc(-c3coc(-c4ccccc4Cl)n3)nc-2[nH]1 587061226 RPSXCNXRKYWKOI-UHFFFAOYSA-N 312.720 2.692 0 1 DFAF CC[C@@]1(C2CCNCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438287 DYGQYLFVXLGZFU-KDOFPFPSSA-N 301.386 2.591 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc4ccccn14)[C@@H](C2)C3=O 587436096 LTXQWMHRSSVNBQ-KPZWWZAWSA-N 306.321 2.832 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)NCCCOC 587871669 MQIKBFYZGHXNDZ-UHFFFAOYSA-N 321.352 2.682 0 1 DFAF CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2c2ccccc2)O1 17255911 UJSIRMJMPVXSDV-UYJHQMFVSA-N 320.385 2.798 0 1 DFAF CC[C@]1(O)C[C@H]2CC(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42 2356332129 AEVSWHAHLKOISK-LLSQANQASA-N 310.397 2.745 0 1 DFAF CCOC(=O)c1cc2c(s1)[C@@H]1C=CC=C[C@@H]1N(CC)C2=O 2493950 NWTVOXLDRFISSD-PWSUYJOCSA-N 303.383 2.979 0 1 DFAF COc1cc(CNC(=O)CCCC[C@@H](O)CC(C)C)ccc1O 1911576012 AXAFZYPXGBPNCW-OAHLLOKOSA-N 323.433 2.984 0 1 DFAF CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@@H]3[C@@H]2C1)OCO5 2356549561 GSMBWDIAFUWBMK-LPMFXHHGSA-N 323.348 2.800 0 1 DFAF CN1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1 22930392 NYKWIZDBKIIJPG-UHFFFAOYSA-N 323.440 2.828 0 1 DFAF COc1cc2c(cc1O)CCN1Cc3c(ccc4c3OCO4)C=C21 2356864672 VXYOONBFSLKUAT-UHFFFAOYSA-N 323.348 2.999 0 1 DFAF Cc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1 71295662 IPYNNMGPCOXAOL-UHFFFAOYSA-N 307.810 2.507 0 1 DFAF COc1ccc2c(c1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4 13410099 GIRZRPOEFSRMBI-GFCCVEGCSA-N 311.337 2.539 0 1 DFAF biogenic C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@@H](O)C[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O 238731904 SBJOWYOJYYFCNN-OMMSYANXSA-N 306.446 2.930 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)c(C)nn3C)O2 587392688 VTGQBESDUCBJPW-INIZCTEOSA-N 322.368 2.874 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)c(C=O)c1)[C@@H](C2)C3=O 587452980 WHQQFBPEKXMWRA-UGSOOPFHSA-N 310.305 2.702 0 1 DFAF Cc1ccc(Cc2nc3c[nH]c(=N)[nH]c-3n2)cc1C(F)(F)F 587095791 VGIZVRHODKIHHO-UHFFFAOYSA-N 307.279 2.635 0 1 DFAF N[C@@H](Cc1nc2cnc(Cl)[nH]c-2n1)c1ccccc1Cl 587055381 BDOGGXIFIRPTQM-VIFPVBQESA-N 308.172 2.854 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587235698 QDQZONXQEWMFBB-KGLIPLIRSA-N 319.364 2.643 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1[nH]c2ccc(F)cc2c1CC3 587370431 WSNUOGTYMFSMPB-UHFFFAOYSA-N 322.299 2.822 0 1 DFAF O=C1CC[C@@H]2C[C@]3(CCN12)c1ccc(F)cc1C[C@@H]1CCCN13 963119803 ZMRRJDBHYAEOMQ-FRQCXROJSA-N 314.404 2.826 0 1 DFAF CC(=O)O[C@@H]1/C=C\C(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]21 169305288 HVKKVRWIIIJCSS-LNOQXECKSA-N 322.401 2.533 0 1 DFAF CN1C(=O)[C@@H](c2ncc(C#Cc3ccccc3)cn2)CC1(C)C 204405906 CWYCCPKXLXAXHU-MRXNPFEDSA-N 305.381 2.601 0 1 DFAF N=c1[nH]c(=N)c2nc(CCCCCc3ccccc3)ccc2[nH]1 1857641586 JIJJTWFWWPVHEJ-UHFFFAOYSA-N 307.401 2.805 0 1 DFAF C[C@H]1C=C[C@H]2C[C@@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(O)C=CC=CC(=O)O 2356325205 WLEJNMDXTCOJFJ-IAIKDVJASA-N 306.402 2.534 0 1 DFAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cn(C)c3ccccc13)C2 101214659 JCTZDHMEUSJUKP-HUUCEWRRSA-N 311.429 2.923 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1C[C@@H](O)C2 2356443801 ZCOQUXXSLIHNGG-PHEFXBLISA-N 306.446 2.930 0 1 DFAF CCOc1ccccc1C[C@@H](c1cncs1)N1CCNCC1 36093237 VPVFIULLMFQQSH-HNNXBMFYSA-N 317.458 2.731 0 1 DFAF O=C1NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)S1 45368546 NYKLJRNMFGRTPG-AWEZNQCLSA-N 311.362 2.812 0 1 DFAF COCOc1ccc(-c2nc(-c3ccncc3)cnc2N)cc1 45302715 XEVSKAKLZGFTKO-UHFFFAOYSA-N 308.341 2.771 0 1 DFAF CN(C)CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1 148859850 SWFPZMNSOVHJBG-OAHLLOKOSA-N 316.276 2.891 0 1 DFAF O=C(O)c1ccc2[nH]c(=O)c(N3CCCc4ccccc43)nc2c1 143539502 XYAZWVXJPIUTMQ-UHFFFAOYSA-N 321.336 2.706 0 1 DFAF CC[C@H]1CN(Cc2ccc(OC)cc2O)CC[C@@H]1CC(=O)O 25430519 ZBZPAMWHBRDTDJ-QWHCGFSZSA-N 307.390 2.724 0 1 DFAF biogenic C[C@@H]1SCC(=O)N1c1nnc2c3ccccc3nc-2s1 98083910 KDSMIMWLNHLBFU-ZETCQYMHSA-N 302.384 2.617 0 1 DFAF c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)nc1 96271418 PUHPDUWMQYLXGL-UHFFFAOYSA-N 306.325 2.879 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C)NC(=O)OC(C)(C)C)O2 587387471 QATPPAVTWUYTSE-QMTHXVAHSA-N 320.389 2.824 0 1 DFAF O=[S@@](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)CC1CC1 586960609 WNUXIHVFIHHWDV-OAQYLSRUSA-N 314.313 2.543 0 1 DFAF CNc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1N 587432085 KDIOQMWBDAFPNQ-BFUOFWGJSA-N 324.380 2.982 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCO)N1 587825854 ITXGQYIIJXJADH-ISVAXAHUSA-N 302.187 2.720 0 1 DFAF O=C(C[C@@H]1c2ccccc2-c2cncn21)NCc1cccnc1 1857644749 XRZXKDHNDZCOCH-MRXNPFEDSA-N 304.353 2.554 0 1 DFAF CCOC(=O)c1cc2c(s1)[C@H]1C=CC=C[C@@H]1N(CC)C2=O 2493953 NWTVOXLDRFISSD-JQWIXIFHSA-N 303.383 2.979 0 1 DFAF CC[C@]12CCCN3C(=O)C(=O)O[C@]31c1c([nH]c3ccccc13)CC2 2356442683 MIIHWGMQEHFNQG-MOPGFXCFSA-N 324.380 2.843 0 1 DFAF CCCc1cc(O)n2nc(NCc3ccccc3F)nc2n1 8619727 OWJNDPKJMPRHMY-UHFFFAOYSA-N 301.325 2.534 0 1 DFAF O=c1ccc2cc(OCCCN3CCCCC3)c(O)cc2o1 103262187 BIJGGDMCLODBIQ-UHFFFAOYSA-N 303.358 2.753 0 1 DFAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)NCc1ccccc1Cl 103965694 ARWGOBZZNZFYHQ-SCRDCRAPSA-N 319.788 2.712 0 1 DFAF O=C(O)[C@@H]1C[C@@]23CCCN4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356497860 AZPTZMIACWMVSO-UYYRZJCPSA-N 324.424 2.842 0 1 DFAF COc1cccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)c1 49115316 FOIZJERYPNOZBC-INIZCTEOSA-N 311.337 2.584 0 1 DFAF O=C(c1cccc2c1-c1ccccc1[C@]2(O)C(F)(F)F)N1CC1 143484260 RFAFEZYKXLOJTL-MRXNPFEDSA-N 319.282 2.921 0 1 DFAF C[C@@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@@H]1CCC2=O 255259309 PIXFHVWJOVNKQK-YVQXIFKASA-N 306.446 2.930 0 1 DFAF Cc1oc2c(c1-c1nc3ccc(C(N)=O)cc3[nH]1)C(=O)CCC2 586903804 NWDZFXORAYDYOI-UHFFFAOYSA-N 309.325 2.749 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(O)ncn1 587872521 ZKVOFCWYAKORIV-UHFFFAOYSA-N 300.293 2.573 0 1 DFAF Fc1ccc(-n2nnc(-c3nc4cncnc4[nH]3)c2C2CC2)cc1 587167646 AVLDNFHTSNMNFK-UHFFFAOYSA-N 321.319 2.617 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C14CC(C(C)=O)(C1)C4)[C@@H](C2)C3=O 587445939 QDADQSWPWRUQJR-ZMAPJRPLSA-N 312.365 2.961 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2cc(Cl)ncc2[nH]1 587227973 CHZDBVMAMJIGMY-UHFFFAOYSA-N 314.776 2.513 0 1 DFAF COc1ccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c2n1 586882573 YISDDPQUZXYSPC-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF Nc1c(F)cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1F 587134288 FIVONOKKXGCZQX-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF Oc1nccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587076726 NZVQKBANCXFPRB-LBPRGKRZSA-N 314.732 2.934 0 1 DFAF Clc1cc(Cl)c2c(c1)[C@@H](c1cc3n(n1)CCNC3)NCC2 963105421 JCPNIKCVNFLHQN-HNNXBMFYSA-N 323.227 2.528 0 1 DFAF Cc1cc(O)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)N1CCOCC1)C2 1772582060 KZLHRZHETFZGAH-UKRRQHHQSA-N 317.429 2.609 0 1 DFAF COc1ccc2c(c1O)O[C@H]1c3ccc(OC)c(O)c3OC[C@@H]21 14763446 TYCXZCXHNKDQCZ-BONVTDFDSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CCOC(=O)C1=C[C@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318761 ROHXCJVRYKHGGD-ZDUSSCGKSA-N 319.401 2.531 0 1 DFAF COCc1n[nH]c(C)c1-c1cc(NC(=O)OC)c2cn[nH]c2c1 1857750564 SJNUKGMDYBUMOO-UHFFFAOYSA-N 315.333 2.586 0 1 DFAF CN1C2=N[C@@H]3C=CC=C[C@H]3C2=C(NCCCCN)c2ccccc21 103159147 LVJPHLHZQKQFET-GDBMZVCRSA-N 320.440 2.699 0 1 DFAF CCCC[C@@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26010342 SBUDRZGQCZUKHG-OAHLLOKOSA-N 307.781 2.736 0 1 DFAF COc1ccc(C2=C[C@H](COC(=O)C(C)(C)C)COC2=O)cc1 64548691 GDIQECLPRXTDLZ-LBPRGKRZSA-N 318.369 2.841 0 1 DFAF O=C(Nc1cnc2ccccc2c1)c1cc(Cl)c(=O)[nH]c1O 64526987 HTMRNERDPSZRFJ-UHFFFAOYSA-N 315.716 2.534 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356491615 NJFDVXNNCYQDEC-HKDZDBKOSA-N 308.462 2.722 0 1 DFAF O=C(Nc1ccccc1)c1ccc2[nH]c3c(c2c1)CCNC3=O 28820117 UUBDOTFQEVVWGZ-UHFFFAOYSA-N 305.337 2.706 0 1 DFAF O=C(c1ccccc1)c1cc(C(=O)O)c(=O)[nH]c1-c1ccccc1 26507321 KTFRBYCSPLPUCU-UHFFFAOYSA-N 319.316 2.971 0 1 DFAF O=C(NC[C@@H]1NCCc2ccccc21)c1ccc(Cl)cc1 314138147 MOJGAGNVJSAJLH-INIZCTEOSA-N 300.789 2.957 0 1 DFAF CN1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]2C1 82150099 BTYHECXMCMQKBV-ZIAGYGMSSA-N 304.393 2.896 0 1 DFAF COc1ccc(N)nc1-c1ccnc2[nH]c([C@H]3CCCNC3)cc12 220365530 LQXPKMFLWAWEPU-NSHDSACASA-N 323.400 2.683 0 1 DFAF OCc1cccc(-c2ccc3nnc(-c4ccccn4)n3c2)c1 653767484 ILCFZWHVCVNHAO-UHFFFAOYSA-N 302.337 2.951 0 1 DFAF CCC[C@]1(CC(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444493 ZJEAYHAWMSJNIJ-FZKQIMNGSA-N 318.369 2.935 0 1 DFAF COc1nccc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587216764 LLHUOIZSKYIKLT-HNNXBMFYSA-N 324.384 2.695 0 1 DFAF C[C@@]1(c2ccnc(N)n2)CC(=O)c2ccc3c(c2O1)CCCC3 587510563 LOABNAIVEMMVAA-SFHVURJKSA-N 309.369 2.818 0 1 DFAF CCc1ccc2c(c1)NC(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587402020 VIBRFJSZRZPCBR-IBGZPJMESA-N 322.364 2.952 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(C)c1N)CC2=O 587476140 POMNDEDMMKWLND-AWEZNQCLSA-N 315.373 2.675 0 1 DFAF N[C@]1(c2nc3ccc(CCO)cc3[nH]2)C[C@H]1c1ccccc1F 587154341 DNDABBQFFBLWNX-SCLBCKFNSA-N 311.360 2.578 0 1 DFAF O=C(N1C[C@@H]2C[C@@H](C1)c1cc3nccnc3cc12)C(F)(F)F 100054236 XDLHBWIAJAKYKF-IUCAKERBSA-N 307.275 2.605 0 1 DFAF O=C(NCC1CCCCC1)c1cc(=O)c2cc(F)cc(O)c2o1 1772621283 WKBIAFCYMSIQHX-UHFFFAOYSA-N 319.332 2.948 0 1 DFAF CC(C)n1nc(C(=O)NCCN2CCCCC2)c2ccccc21 13779602 STPKMQYYIZVBCT-UHFFFAOYSA-N 314.433 2.833 0 1 DFAF O=C1C[C@@H](c2ccccc2)CN1c1ccc2c(c1)CCNCC2 169347274 LPKWOGPCJPDTMI-GOSISDBHSA-N 306.409 2.895 0 1 DFAF CCc1ccnc(NC(=O)c2cc(Oc3cncnc3)ccn2)c1 167450192 AHONCKSWBONJNO-UHFFFAOYSA-N 321.340 2.874 0 1 DFAF COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2)c(OC)c1 1857573071 MXVPUXVPNILIDM-PKNBQFBNSA-N 311.337 2.674 0 1 DFAF O=C(CNc1ccc(F)cc1)Nc1ccc2oc(=O)ccc2c1 1857576730 DOFZSIJMSZOTTG-UHFFFAOYSA-N 312.300 2.983 0 1 DFAF Cc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1 4301886 OOVANMUGXMIRNE-UHFFFAOYSA-N 323.400 2.844 0 3 DFAF Cc1nnc2c3ccccc3c(-c3cccc(C(=O)O)c3)nn12 103240716 HINIDUKBFHUBND-UHFFFAOYSA-N 304.309 2.951 0 1 DFAF O[C@@H]1CC[C@@H](CNCc2ccc(Cl)c(Cl)c2)C[C@H]1O 1857756028 OWWHPKPPINITFS-LERXQTSPSA-N 304.217 2.605 0 1 DFAF CC(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21 138983988 HVKKVRWIIIJCSS-PQMJTKGWSA-N 322.401 2.533 0 1 DFAF Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccccc2)n1 84687167 BCLOTIQYGHGJFI-UHFFFAOYSA-N 306.369 2.740 0 1 DFAF c1nc(N[C@@H]2CCCNC2)c2cc(-c3cncs3)ccc2n1 299850569 BKBGRHJKORKCFW-GFCCVEGCSA-N 311.414 2.917 0 1 DFAF CN1CCc2cc3c(cc2[C@@H](c2ccccc2)C1)NC(=O)CO3 299836334 YSGKLWGOMLHFLD-MRXNPFEDSA-N 308.381 2.637 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc[nH]n2)N1 587796000 PJZFFBMTDCKMJH-FUXBKTLASA-N 310.170 2.935 0 1 DFAF Oc1nc(O)c2ccc(-c3cccc(C(F)(F)F)c3O)nc2n1 587368314 GVBRXRJEHRZZGK-UHFFFAOYSA-N 323.230 2.827 0 1 DFAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(=O)OC)C1 587484181 YRGZOUQCLHOTLE-UHFFFAOYSA-N 304.342 2.632 0 1 DFAF COCCO[C@@H](C)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874129 VBJNXEAVTYHYHW-VIFPVBQESA-N 306.293 2.487 0 1 DFAF CCn1cc(Br)c(Cc2nc3ccc(O)cc3[nH]2)n1 586999562 BCVZWAQNELHUHS-UHFFFAOYSA-N 321.178 2.838 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)NC(=O)CO3)O2 587399682 JAOIUXBZCOINPE-MRXNPFEDSA-N 324.336 2.615 0 1 DFAF COc1c2ccoc2c(OC/C=C(/C)CO)c2oc(=O)ccc12 14650628 KMKUKYQGOPARRG-YHYXMXQVSA-N 316.309 2.865 0 1 DFAF biogenic,in-vitro O=C(Nc1nnc(-c2ccccc2F)s1)c1cccnc1 416541 FJYRYJPXIMRCCF-UHFFFAOYSA-N 300.318 2.992 0 3 DFAF COc1c(O)ccc2c1-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 3594912 CFUKKPQRQGCLAT-LLVKDONJSA-N 311.337 2.539 0 1 DFAF endogenous,in-man NC(=O)[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O 26567685 SPDAMHBPHFBPIR-DLBZAZTESA-N 311.381 2.664 0 1 DFAF Nc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1 36379279 WZRGTYPNWRMANR-UHFFFAOYSA-N 306.320 2.830 0 1 DFAF Cc1c(C(=O)c2ccccc2)[n+](=O)c2ccc(Cl)cc2n1O 198660023 QKDXWRNQXMBZST-UHFFFAOYSA-N 315.736 2.986 0 1 DFAF CCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21 299810801 IOJRINOHGKXMLW-IQWQSGHPSA-N 307.434 2.774 0 1 DFAF N[C@@]1(c2nc3cc4cn[nH]c4cc3[nH]2)C[C@H]1c1ccccc1F 587154172 LXPSLMJUOIMDPE-GTNSWQLSSA-N 307.332 2.920 0 1 DFAF C[C@@]1(c2nc3ccnc(O)c3[nH]2)C=C(c2ccccc2F)NO1 587153859 AVIFCGZJXJYUCL-INIZCTEOSA-N 312.304 2.594 0 1 DFAF CC(C)COc1cccc(OCc2nc3c(O)ncnc3[nH]2)c1 587566060 RXQGGMFECFQZDP-UHFFFAOYSA-N 314.345 2.672 0 1 DFAF Sc1nnc(SCc2nc3cc4c(cc3[nH]2)OCO4)s1 587025515 NRFAMPXNLAMTKP-UHFFFAOYSA-N 324.412 2.724 0 1 DFAF Cc1cc(N)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 1772603668 HOJRXUOPCNWEBV-SECBINFHSA-N 302.769 2.841 0 1 DFAF CCN1C[C@H](C)O[C@@H]2Cc3c(SC)ccc(OC)c3C[C@H]21 13449159 NLMWDRHENFXPFG-SGIREYDYSA-N 307.459 2.994 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccc3ccc(N)cc3c2)c1C 13602377 GOWRGFCKKWVVOY-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccccc1 14958609 DXOVKHVQJMNQMP-CQSZACIVSA-N 310.397 2.579 0 1 DFAF FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 150000486 IZVLGWFAACSWFH-ZDUSSCGKSA-N 324.306 2.900 0 1 DFAF CNC(=O)Cn1nc(C(F)(F)F)c2c(C)c3ccccc3nc21 1857628377 USUJEJWVXMGLLE-UHFFFAOYSA-N 322.290 2.658 0 1 DFAF C[C@@]12CC(=O)[C@](C)(C1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 100113070 MDBKRUGEHSLJED-KFZJALRRSA-N 317.772 2.835 0 1 DFAF O=C(O)c1c(O)cc2c(c1O)CO[C@@H](CCCCCCCO)C2 103239325 LAKJUFWBIQLBFF-LBPRGKRZSA-N 324.373 2.570 0 1 DFAF COC[C@@H](Nc1ncnc2sc(C)c(C)c12)c1ccnn1C 65525518 SYLDGTNPRMWKTL-LLVKDONJSA-N 317.418 2.841 0 1 DFAF C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@H]1CC(=O)C2 2356651197 FTLGXPIVXUBWLV-OZNLDXJISA-N 306.446 2.930 0 1 DFAF O=C(c1ccccc1F)N1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1 74379320 PCRVFVZNTRSORZ-HOCLYGCPSA-N 310.328 2.701 0 3 DFAF COc1cc2c3c(c1OC)C1(CCC(O)CC1)C[C@@H]3N(C)CC2 34304951 PLVSBJVULVUXIK-BIWSTMPVSA-N 317.429 2.809 0 1 DFAF biogenic,in-vitro COC(=O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO 14810853 RPJKCXYNOLKCID-HOTGVXAUSA-N 318.454 2.555 0 1 DFAF biogenic Cn1c(=O)c(C(=O)O)c(O)c2cc(Oc3ccccc3)ccc21 40867176 JTEHEYWXHYJVNR-UHFFFAOYSA-N 311.293 2.735 0 1 DFAF O=C(N[C@H](CO)C1CCCCC1)[C@@H]1CCCc2ncsc21 223971345 XLUZKBXRUXOQFD-TZMCWYRMSA-N 308.447 2.620 0 1 DFAF CC(=O)CC[C@H]1CC[C@]2(CCCN(C(=O)c3ccco3)C2)O1 96019058 UWSKAQNXHMZIQH-YOEHRIQHSA-N 305.374 2.803 0 3 DFAF COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(OC)C2=O 238786675 GQAQEZUJJKQLJG-CYBMUJFWSA-N 311.337 2.985 0 1 DFAF O=C1c2cccc(O)c2O[C@@H]2c3[nH]c4ccccc4c3CCN12 474609582 QUYFECYRJPKHEW-GOSISDBHSA-N 306.321 2.963 0 1 DFAF O=C1COc2cc3[nH]c(-c4cc(F)cc(F)c4O)nc3cc2N1 587133802 APXHJARVWYVTEZ-UHFFFAOYSA-N 317.251 2.545 0 1 DFAF CCCc1nc(-c2nc3cnncc3[nH]2)nn1-c1ccccc1F 587156280 SIFPBKYJMOHVNK-UHFFFAOYSA-N 323.335 2.692 0 1 DFAF C[C@H](Cc1nc2cc(Br)c(F)cc2[nH]1)N(C)C 587192617 WXSHILDVSQIDKM-SSDOTTSWSA-N 300.175 2.957 0 1 DFAF CCOC(=O)Cc1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2c1 587962191 ATAOWNJRCNQMQP-LLVKDONJSA-N 318.373 2.712 0 1 DFAF CC1([C@]2(CC(=O)C(F)F)NCCc3c(C(=O)O)cccc32)CC1 963125191 SBYIFWHWPVYOAO-QGZVFWFLSA-N 323.339 2.750 0 1 DFAF CCC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 13480082 ZHPCIDFYPMOPEF-ZDUSSCGKSA-N 302.326 2.828 0 1 DFAF biogenic,in-vitro CC(=O)NCCCN1c2cnccc2Sc2cccnc21 1857748252 QFAXVDVSOICETM-UHFFFAOYSA-N 300.387 2.606 0 1 DFAF C/C=C/OC(=O)N[C@@H](c1ccccc1)[C@]1(C(C)=O)CCOC1=O 7992498 UHRZWGDCPVQLDX-IQCVRDHHSA-N 317.341 2.510 0 1 DFAF CC(C)N1CC[C@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356442692 MOIWNBNBUIHMCE-ZIAGYGMSSA-N 315.417 2.927 0 1 DFAF Nc1ncnc2c1c(Oc1cncc(Cl)c1)nn2C1CC1 1911585682 ZLUPWMFKASFUBN-UHFFFAOYSA-N 302.725 2.584 0 1 DFAF O=C(O)COc1csc(Br)c1Br 28886972 DIHNOAVMDSYCEK-UHFFFAOYSA-N 315.970 2.737 0 1 DFAF CCc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3C)c2ccccn12 101209321 WBUFBMSPERPKAQ-HZPDHXFCSA-N 311.429 2.857 0 1 DFAF c1coc(-c2nc(Nc3cnccn3)ncc2-c2ccncn2)c1 28645181 DLVGZMIEBGCZOC-UHFFFAOYSA-N 317.312 2.727 0 1 DFAF CC[C@H](O)[C@]1(C)OC(C)(C)O[C@H]1[C@H](C)COC(=O)C(C)(C)C 2356695716 SVQCAESKOQSDFZ-XREXNNHRSA-N 316.438 2.893 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@H](Cc2ccccc2)N1 28867494 QTUPYWTZTWQBSD-HOTGVXAUSA-N 321.380 2.534 0 1 DFAF CCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O 61944716 QIXLVGUYPNVUFM-UHFFFAOYSA-N 303.383 2.886 0 3 DFAF C1CCN2C[C@@]34C[C@@H](C[C@@H]5CCCN([C@H]6CCC[C@H]3N6)[C@H]54)[C@@H]2C1 900348 MRLGBUWOAFGOBH-SLOHPKBISA-N 315.505 2.813 0 1 DFAF biogenic CCOC(=O)/C=C\c1cccc([C@@]2(C)CCSC(N)=N2)c1 213399757 MBZUHMJQLTXYDS-XITLMJRVSA-N 304.415 2.930 0 1 DFAF N#CN1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)c(F)c2)C1 618017879 RGXRRUHKUFLJKE-QMMMGPOBSA-N 301.243 2.586 0 1 DFAF O[C@@H](c1nc2c(S)nc(S)nc2[nH]1)c1ccccc1Cl 587059004 KWLSKEDOLXDZJZ-MRVPVSSYSA-N 324.818 2.665 0 1 DFAF O=C1CCc2cc3nc(C(F)(F)c4ccccn4)[nH]c3cc2N1 587090407 PXLMNJXUKOCCHA-UHFFFAOYSA-N 314.295 2.983 0 1 DFAF Cc1nc(C2CC2)sc1-c1nc2c(O)nc(S)nc2[nH]1 587011126 CZJJTXSLYCKVTM-UHFFFAOYSA-N 305.388 2.657 0 1 DFAF O=C1O/C(=C\c2nc3cc4nc(O)[nH]c4cc3[nH]2)c2ccccc21 586905883 FXSWRIQMMIQJLU-AUWJEWJLSA-N 318.292 2.813 0 1 DFAF NCc1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587245780 FCPKALGVTLQCHC-UHFFFAOYSA-N 321.153 2.985 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOC2)N1 587836173 SHFOTGVVOIWDFS-AMIZOPFISA-N 300.171 2.738 0 1 DFAF COc1cc2c3c(c1)O[C@](CC(C)(C)C)(C(=O)O)[C@@H](C2)C3=O 587447352 QQAHQAPZNATIMB-GTNSWQLSSA-N 304.342 2.702 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CN1CCCCC1)[C@@H](C2)C3=O 587444437 PNXPGPIOLGOQGC-KSSFIOAISA-N 301.386 2.687 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586892541 RPWIHAIUMYFCRF-INIZCTEOSA-N 312.325 2.512 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1ncc2ccccc2n1 587653434 WBYBUTOKMMTOGF-UHFFFAOYSA-N 308.728 2.982 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(C)nccc3[nH]1)C2 587246561 HHRBKBRVPDHRFW-SFHVURJKSA-N 308.385 2.618 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cncc(Br)c2[nH]1 586908084 YRYTXDXFGLXTIP-ZCFIWIBFSA-N 310.151 2.530 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cncn1C)CC2=O 587471473 RHUBSHXPQYTVOG-QGZVFWFLSA-N 300.358 2.959 0 1 DFAF COc1cc2c(cc1O)[C@@]13C[C@H](OC)CC=C1CCN3CC2 13460512 FAVQBNOCBRPIRV-RDTXWAMCSA-N 301.386 2.593 0 1 DFAF biogenic c1ccc(CCn2nnc3c(NC4CCCC4)ncnc32)cc1 13778482 QTFQTYFNOCOJGM-UHFFFAOYSA-N 308.389 2.819 0 1 DFAF CO[C@@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 17215167 ASGRTYKWASRDOG-FPXQBCRKSA-N 324.332 2.708 0 1 DFAF CC(=O)NC1=NN(C(C)=O)[C@]2(CCCC[C@@H]2C(C)(C)C)S1 1857648610 SZJHDSZHQQYNNH-IUODEOHRSA-N 311.451 2.921 0 1 DFAF COc1c(C2(c3ccc(F)cc3)SCCCS2)c(=O)c1=O 1650086 ZIOQOKOXTBQQER-UHFFFAOYSA-N 324.398 2.502 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)COc2ncnc3ccccc23)[C@@H]1C 4979807 NUWOTKGLWCBUMB-GZBFAFLISA-N 313.401 2.950 0 1 DFAF C[C@@H](Oc1ccc(F)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 102005171 SCYITFBRSZEGAK-XBFCOCLRSA-N 307.365 2.761 0 1 DFAF COc1ccc(C[C@@]2(O)c3ccccc3C3=NCCCCN32)cc1 28954295 BHGNAUNBIBVKJD-HXUWFJFHSA-N 322.408 2.939 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2 2356617722 OFQPAMJJKUDBSN-BZBBQSOBSA-N 308.462 2.722 0 1 DFAF COc1c2cc(OC[C@H](O)C(C)(C)O)ccc2nc2occc12 2356727051 FQVXCRMUEQGGPQ-AWEZNQCLSA-N 317.341 2.500 0 1 DFAF Cc1cc(=O)c2c(O)c3c(cc2o1)CC(C)(C)[C@H](OC=C=O)C3 85643197 HMGRHXZGBHTXBP-OAHLLOKOSA-N 314.337 2.662 0 1 DFAF biogenic,in-vitro O=C1c2ccoc2CC[C@@H]1Cc1nc2c(Cl)ncnc2[nH]1 586907324 LIGZSXGXJTZKIF-SSDOTTSWSA-N 302.721 2.587 0 1 DFAF C[C@@H](O)Cn1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655677 FABLAZBAERGCPI-SNVBAGLBSA-N 316.307 2.723 0 1 DFAF C[C@@H]1CCc2sc(-c3nc4c(O)nc(O)nc4[nH]3)cc2C1 587033168 GCXPYLQYCBFJGS-ZCFIWIBFSA-N 302.359 2.617 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H](O)C2)N1 587830618 FCEDUGNNSBVJCI-YACGNSKGSA-N 314.198 2.863 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(O)cc2[nH]1 587043501 RRTSTXPPULTNHA-LBPRGKRZSA-N 305.403 2.889 0 1 DFAF COc1cccc(C[C@@H]2CN(c3nc(C)cnc3C)CCO2)c1 12432520 YDYFLOMZERBODA-QGZVFWFLSA-N 313.401 2.550 0 1 DFAF CNC(=S)NC[C@H]1CCc2ccc3ccc(OC)cc3c21 1857648029 BFMFHHBVYCVTTH-CYBMUJFWSA-N 300.427 2.972 0 1 DFAF O=S(=O)(Nc1ccccc1)c1ccc2nc(O)sc2c1 2502340 BNQYDFCBFKIQIZ-UHFFFAOYSA-N 306.368 2.803 0 1 DFAF CCCCNC(=O)[C@H]1CCCN1C(=O)Nc1cccc(OC)c1 4340467 QUPOBSOOZUZGRS-OAHLLOKOSA-N 319.405 2.608 0 3 DFAF C[C@]12CC[C@@]34C[C@]3(CC(=O)O)C(=O)CC[C@H]4[C@]1(C)CCC2=O 141392118 DYBBZRYFSCINDM-OQGBHLKSSA-N 304.386 2.986 0 1 DFAF COc1cccc(C(N)=O)c1NC(=O)c1ccc(Cl)cc1 146068401 FYRTZCLJASXIHZ-UHFFFAOYSA-N 304.733 2.700 0 1 DFAF O=C1c2cccc(O)c2O[C@@H]2c3[nH]c4ccc(O)cc4c3CCN12 474610044 ZMYWEAOYPVZMAS-GOSISDBHSA-N 322.320 2.669 0 1 DFAF CCOC(=O)Cc1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586916497 ZWWQBEOFXKSAIU-UHFFFAOYSA-N 300.358 2.563 0 1 DFAF NC(=O)c1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081751 ZTPUOTIMDBXVKA-ZDUSSCGKSA-N 313.744 2.991 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc([C@@H](C)O)s1)O2 587411933 GIHKLWRHFSSGTF-PRHODGIISA-N 304.371 2.794 0 1 DFAF CN(C)c1ncccc1-c1nc2nccc(Br)c2[nH]1 587195835 KPPYIKZZPKLVEX-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(Cl)ccc1OCC3 587368190 DSKDBAWXVXYJGT-UHFFFAOYSA-N 315.716 2.691 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CN1CCCCC1)[C@@H](C2)C3=O 587444436 PNXPGPIOLGOQGC-KBXCAEBGSA-N 301.386 2.687 0 1 DFAF Oc1ncnc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12 587021984 RVTHUSGXNYVHRJ-UHFFFAOYSA-N 309.354 2.773 0 1 DFAF CCOC(=O)[C@@H](F)[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587382962 PWKCHLOXKFOEOZ-ZBFHGGJFSA-N 309.337 2.592 0 1 DFAF COc1cc2c3c(c1)O[C@H](CCCCC1OCCO1)[C@@H](C2)C3=O 587455738 PZJUJPRTKGWNFQ-ZIAGYGMSSA-N 318.369 2.745 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)c(C)nn1C)[C@@H](C2)C3=O 587421056 RIXPONXCFWWSDI-MGPLVRAMSA-N 318.760 2.879 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccn(C)n1)CC2=O 587476966 SKCRRIQWGKPHSZ-KRWDZBQOSA-N 300.358 2.959 0 1 DFAF Oc1nncc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587021656 NLKMCZLLLSYOFM-UHFFFAOYSA-N 309.354 2.773 0 1 DFAF O=C1[C@H](N2CC(c3ccc(O)cc3)C2)CCN1Cc1ccccc1 1772630994 BABMNZDYRDDBIT-LJQANCHMSA-N 322.408 2.593 0 1 DFAF CSCC(=O)N1CCC[C@@H](C(=O)c2cc(F)ccc2F)C1 11817247 FABMZVZHTDXPLK-SNVBAGLBSA-N 313.369 2.749 0 3 DFAF CC(C)C(=O)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356388663 NMMSJDLZPJDYFO-CYBMUJFWSA-N 306.337 2.539 0 1 DFAF Cn1cnc2nc(-c3ccc(Br)cc3)nn2c1=S 26817644 RXZBGYCXOFZZKV-UHFFFAOYSA-N 322.191 2.622 0 1 DFAF Nc1nc(NCc2ccc(Cl)cc2Cl)c2cn[nH]c2n1 32593112 SFOMOIOJNIQBPT-UHFFFAOYSA-N 309.160 2.854 0 1 DFAF CCOC(=O)c1c(C)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O 139315941 JNBXBRPVRMKJJP-UHFFFAOYSA-N 318.136 2.585 0 1 DFAF CCCOC(=O)[C@H]1c2[nH]c3ccc(OC)cc3c2[C@@H]2CCN1C2 40605935 PLLMARXCWGFAJQ-PIGZYNQJSA-N 314.385 2.974 0 1 DFAF CC[C@H](Nc1nc(NC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O 96177793 GAQZTUHMZFHHGQ-PWSUYJOCSA-N 318.425 2.553 0 1 DFAF O=C1c2cc(O)ccc2O[C@H]2c3[nH]c4ccc(O)cc4c3CCN12 474607132 JPEUTIZWTJNPMW-SFHVURJKSA-N 322.320 2.669 0 1 DFAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2Cl)cnc1N 473096828 AQKKICGOSBEFTN-SECBINFHSA-N 304.781 2.908 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2cnc(Cl)[nH]c-2n1 586909337 YLXHZTSNGNCFAH-ZETCQYMHSA-N 302.721 2.539 0 1 DFAF Cc1nc(C)c(Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)s1 587013049 WHWOBFMGTXASAI-CQSZACIVSA-N 301.375 2.951 0 1 DFAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cnc(Cl)[nH]c-2n1 587164361 TWZADKVUDMYMQE-NSHDSACASA-N 305.744 2.748 0 1 DFAF O=C(O)c1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1F 586903859 QPWZPNNDSKFSDS-MEBBXXQBSA-N 312.300 2.969 0 1 DFAF COc1cncc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963604937 GAXCCKSSLHEHBZ-ADLMAVQZSA-N 314.385 2.731 0 1 DFAF CNC(=O)c1nc(C)c([C@]2(C)CC(c3ccccc3)=NO2)s1 13478250 FTKOYBDLFNTVOK-INIZCTEOSA-N 315.398 2.851 0 3 DFAF CCCCc1cn(-c2cccc3c2cc(C(=O)O)n3O)nn1 169325245 CLXIGUMXTLADAA-UHFFFAOYSA-N 300.318 2.500 0 1 DFAF c1n[nH]c(-c2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)n1 164792705 CBVRCJRISDKMAV-UHFFFAOYSA-N 305.297 2.744 0 1 DFAF COc1cccc2c1Oc1nc(-c3ccc(O)cc3)[nH]c(=O)c1C2 6748444 PCPIYFYAYJNKDI-UHFFFAOYSA-N 322.320 2.848 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O 101445337 HFWBWYBUJIGCHA-XZOAIXRZSA-N 303.402 2.781 0 1 DFAF Cc1sc2ncnc(SCC(=O)N(C)C)c2c1Cl 1911586412 PEHPOIWPQJVVAC-UHFFFAOYSA-N 301.824 2.833 0 1 DFAF CC1(C)O[C@@H]2[C@H](O[C@@H]([C@H]3COC(C)(C)O3)[C@H]2c2ccccc2)O1 105524561 UJSIRMJMPVXSDV-RBGFHDKUSA-N 320.385 2.798 0 1 DFAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2 118935764 OGTAAAIBHKSLGA-CZQRWWPKSA-N 306.446 2.930 0 1 DFAF COc1ccc(-n2[nH]c(C)c3c(=O)c4c(nc2-3)CCCC4)cc1 104068945 ZEKWHRPIFOGIOO-UHFFFAOYSA-N 309.369 2.861 0 3 DFAF C[C@H](Oc1ccc(Cl)cc1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101764197 NNGPMBUGFRTOQN-CQDKDKBSSA-N 322.836 2.849 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 61946723 UXTGTYSFGWRVQF-QRIUSTGUSA-N 308.462 2.722 0 3 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@H]1CC[C@H]2O 2356743548 KPTQFNUKAKVGSS-AFRUPAAZSA-N 306.446 2.643 0 1 DFAF Cc1nccc2c1[nH]c1cc(OCCN3CCOCC3)ccc12 66099619 MBGMYVAWVYFDAC-UHFFFAOYSA-N 311.385 2.736 0 1 DFAF O=C1c2cc(O)ccc2O[C@H]2c3[nH]c4ccccc4c3CCN12 220283293 DNKVOLDBBCVQJO-SFHVURJKSA-N 306.321 2.963 0 1 DFAF CCc1ccc(Oc2ccc(NC(=O)[C@@](C)(N)CO)cc2)cc1 40892420 CCFNKTHEFNHBET-SFHVURJKSA-N 314.385 2.690 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)[C@@H]3O 257545538 SSTASBUCOHAYRJ-FMLXEWBJSA-N 318.457 2.787 0 1 DFAF endogenous,in-man C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3 257492754 NICDFCNOCPZHTJ-KNEKCZJMSA-N 308.462 2.867 0 1 DFAF endogenous,in-man COc1cc2c3c(c1)O[C@H](c1cccc(OC)c1O)[C@@H](C2)C3=O 587441851 HYNFTNWIWGDPAO-KPZWWZAWSA-N 312.321 2.898 0 1 DFAF O=C1O/C(=C\c2nc3ccc(CCO)cc3[nH]2)c2ccccc21 586906358 LNNXIESDDIKISP-YBEGLDIGSA-N 306.321 2.766 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(CO)ccc3F)[nH]c12 587141187 ZBWIHNDPLKYQPF-UHFFFAOYSA-N 300.289 2.648 0 1 DFAF Fc1ccc2c(c1)C[C@H](c1nc3c(S)nc(S)nc3[nH]1)O2 587173592 FVPTZAXYGKTAKW-MRVPVSSYSA-N 320.374 2.746 0 1 DFAF Oc1nc(S)nc2[nH]c(CCc3ccccc3Cl)nc12 587059592 SZGMRGZXRUOJSK-UHFFFAOYSA-N 306.778 2.786 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOc3cc(O)ccc31)O2 587413640 TZHYLJMIQNYLMT-SFHVURJKSA-N 311.337 2.926 0 1 DFAF O=C1CN(Cc2ccccc2)C(=S)N1c1ccc(F)cc1 96170962 AFQHWALUMAJRFS-UHFFFAOYSA-N 300.358 2.959 0 1 DFAF COC1=C[C@@]2(C[C@@H](C(=O)O)C1)NCCc1c2sc(C)c1C 963014015 SPKVPJWLCVSNCW-MEDUHNTESA-N 307.415 2.731 0 1 DFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1Nc1ccccc1Cl 1772598208 ALKFTNASVMVEAM-JSBGKLSNSA-N 314.772 2.720 0 1 DFAF COc1ccc2c(c1O)C[C@@H]1NCCc3cc4c(c-2c31)OCO4 13410103 GIRZRPOEFSRMBI-LBPRGKRZSA-N 311.337 2.539 0 1 DFAF biogenic,in-vitro CN1CCN(c2cc(-c3cccc4ccccc34)nc(N)n2)CC1 13979756 BISBBKKCURLAHA-UHFFFAOYSA-N 319.412 2.631 0 1 DFAF CC=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@@H](O)[C@H]12 2356353659 RSRIAINFSJYBOA-CMEAIPBUSA-N 306.402 2.951 0 1 DFAF C[C@@H]1CC[C@H](C(C)(C)O)[C@H]2C=C(OC(=O)CC(=O)O)CC[C@H]21 2356410893 DYNVPUGYSVTPLO-SAXRGWBVSA-N 310.390 2.731 0 1 DFAF C[C@H]1C[C@H]([C@H]2CCCN2CCCC[C@H]2C[C@@H](C)C(=O)O2)OC1=O 2356447548 VOZGUTOOTJYSLX-LYYZXLFJSA-N 323.433 2.524 0 1 DFAF CC(=O)Nc1ccc(Nc2nc3ccccc3n3cnnc23)cc1 4910116 RCRAHNDWNYHUSX-UHFFFAOYSA-N 318.340 2.980 0 3 DFAF COCCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1cccs1 103347691 QRVKRRIQECDXBQ-KPMWUXBGSA-N 312.416 2.571 0 1 DFAF Cc1nc(NC(=O)N[C@@H](C)Cc2ccsc2)nn1C(C)C 20514266 DTARDXDYTZCKIA-JTQLQIEISA-N 307.423 2.982 0 1 DFAF CC[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)N1C 14587337 QVWGWRONIOQVTO-KCTSRDHCSA-N 313.401 2.543 0 1 DFAF biogenic CN(C)c1ccc(-c2nnc3ccc(-n4cccc4)nn23)cc1 82060605 VJBJCWKBYUIJIF-UHFFFAOYSA-N 304.357 2.648 0 1 DFAF C[C@H](O)Cc1ccc2c(n1)C[C@@H]1C[C@@H](C)C[C@]23NCCC[C@H]13 238751773 NIMQJFLRNIVHJU-OBQODUIVSA-N 300.446 2.802 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1ccc(F)cc1)O2 587384564 MLRSAKUMFKWTTH-QGZVFWFLSA-N 315.300 2.662 0 1 DFAF O[C@@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C1CCOCC1 586912737 GKCZIZGVJPPXAP-GFCCVEGCSA-N 304.243 2.579 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc([C@@H](C)O)s1)[C@@H](C2)C3=O 587448769 CFQWODCHNRIBPH-IDAGWBSOSA-N 317.366 2.694 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCO)cc1)O2 587401305 VWRDXKSYONBTOA-QGZVFWFLSA-N 313.353 2.655 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2c(Cl)ccnc2[nH]1 587228174 HSQRKHWQYFPPGJ-UHFFFAOYSA-N 314.776 2.513 0 1 DFAF CN(C)C(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503080 HDXBMMNXBQZEMF-GOSISDBHSA-N 301.386 2.768 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 587243517 NNAODFRNJSZGRL-UHFFFAOYSA-N 323.312 2.990 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@H](O)C1)N(C)[C@H](C)C2 962623785 IUVKKSAELRXLSC-UVBSCNOISA-N 305.418 2.710 0 1 DFAF NCc1nc(S(=O)(=O)c2ccc3ccccc3c2)cs1 1857557677 STRQSWGMSWZNAP-UHFFFAOYSA-N 304.396 2.588 0 1 DFAF CC[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 5599198 KMVJBESLNMZCAQ-ZBLLQYKHSA-N 302.414 2.970 0 1 DFAF COc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O 14728462 OJCCBPWPNVUJFG-CYBMUJFWSA-N 302.282 2.519 0 1 DFAF biogenic COc1ccc(Cl)c2c1CC[C@@H]([C@H](C)N1CCOCC1)C2=O 169319355 JCZNAWUOQGPAIU-RYUDHWBXSA-N 323.820 2.814 0 1 DFAF COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1 203556144 CRQOWDFBJSYIHC-UHFFFAOYSA-N 320.352 2.523 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(S)cc2)cc1 28221406 SKPGSBUDRRMBHT-UHFFFAOYSA-N 300.335 2.869 0 1 DFAF CC=C(C)C(=O)O[C@@H]1c2cc(C(C)=O)ccc2O[C@@H]1C(C)(C)O 2356464902 FQXIHYUDYIZZGU-CVEARBPZSA-N 318.369 2.972 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2F)C1 61925888 WXWGYMKSARCRRA-QGZVFWFLSA-N 306.381 2.594 0 3 DFAF CCc1nnc2c(N(CC)CC)nc3cc(F)c(F)cc3n12 26286993 GIKMCVOCNYIDII-UHFFFAOYSA-N 305.332 2.964 0 1 DFAF CCOC(=O)c1ccncc1NC(=O)c1ccc(OC)cc1 66112142 WMVAWNWBJWNIDJ-UHFFFAOYSA-N 300.314 2.519 0 1 DFAF CCNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12 82131305 CEBUBMWVEWUGSX-UHFFFAOYSA-N 302.378 2.679 0 1 DFAF C=CC1=C(C(=O)NCCC)[C@@H](c2ccc(OC)c(OC)c2)OC1 82158203 KXPVKMRPIFXWDT-QGZVFWFLSA-N 317.385 2.784 0 1 DFAF Brc1ccc2oc(N3CCN4CCC3CC4)nc2c1 45365594 VGGIXTMKNTVMSP-UHFFFAOYSA-N 322.206 2.875 0 1 DFAF O=C(Cc1ccc(F)cc1F)N[C@H]1CCOc2ncccc21 146611494 QEVRIKGUTBQFBB-AWEZNQCLSA-N 304.296 2.542 0 1 DFAF CN(c1cncnc1)c1ccnc(C(=O)Cc2ncccc2F)c1 96178163 WOYAHSKSLXHCGO-UHFFFAOYSA-N 323.331 2.599 0 1 DFAF Cc1cc2nc(/C=C\S(C)(=O)=O)[nH]c2cc1Br 586923586 RDHROKSIRUFIAN-ARJAWSKDSA-N 315.192 2.649 0 1 DFAF N[C@@H](N=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586906853 RSVFORGPNMWENP-VCHSTOLQSA-N 320.308 2.955 0 1 DFAF O=C(O)C(=O)Cc1cnc2cccc3c2c1-c1ccccc1C3=O 587208408 VQJPZPXZSQTLNQ-UHFFFAOYSA-N 317.300 2.642 0 1 DFAF COc1nccc2nc(-c3ncc(Br)cc3F)[nH]c12 587156955 DLSYEUCIENWRHK-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF Cc1cc(F)ccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962891456 FKAYYLZDOUKSLK-GOEBONIOSA-N 303.308 2.962 0 1 DFAF O=C(N[C@@H]1CCOc2ccccc21)c1ccc2cnccc2n1 5939779 CPIUBBCWXVRIJW-OAHLLOKOSA-N 305.337 2.883 0 1 DFAF CC(C)[C@](O)(c1ccc2cc3c(cc2c1)CNC3=O)c1c[nH]cn1 11687769 RTMHSNZDMYWGTC-IBGZPJMESA-N 321.380 2.698 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 19943621 PIXFHVWJOVNKQK-UCPSWNCLSA-N 306.446 2.930 0 1 DFAF COC(=O)CCNC(=O)/C=C/C1=C(Cl)c2ccccc2CC1 1857539813 DYMLAHVJWLMQBJ-CMDGGOBGSA-N 319.788 2.818 0 1 DFAF O=C(Nc1nc(-c2ccccc2)ns1)C1CCC(O)CC1 8901 HIYKPJVEMCGNEK-UHFFFAOYSA-N 303.387 2.695 0 1 DFAF Cc1ccc(Cl)c([C@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 27524772 LBBJYTCMWFWLHZ-NSHDSACASA-N 311.790 2.817 0 1 DFAF CCCNC(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373808 OVASPDTYUJISQT-HNNXBMFYSA-N 309.797 2.596 0 3 DFAF O=C(c1cn(Cc2ccccc2)c2ncccc12)N1CCOCC1 72323234 OGTXRTMLHFLRSD-UHFFFAOYSA-N 321.380 2.557 0 1 DFAF OCCCOc1cc2c(NC3CCCCC3)ncnc2cn1 40395499 QKDUKCLZOYQHTC-UHFFFAOYSA-N 302.378 2.531 0 1 DFAF CSc1cccc(CN(C)C(=O)Nc2nc(C)n(C)n2)c1 48308321 GAAIBKBZUYYGLF-UHFFFAOYSA-N 305.407 2.509 0 1 DFAF CSc1ncnc2c1ncn2[C@@H]1COc2ccccc2CO1 40861251 REPQOKHPAUISQE-LBPRGKRZSA-N 314.370 2.656 0 1 DFAF CC1=C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@@H]1C[C@@H]3O 238766350 LDZCJAGHLQSBQE-CALFIEGDSA-N 320.473 2.889 0 1 DFAF CC(C)(C)NC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(O)c1 148467308 OYWSHAXDBGNJQL-ZDUSSCGKSA-N 309.406 2.765 0 1 DFAF CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2S1 95583789 AAOJIVJXKNLYII-UHFFFAOYSA-N 324.349 2.854 0 1 DFAF NCc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1 95574577 RGDKQPDDLFBPMH-UHFFFAOYSA-N 316.368 2.523 0 1 DFAF Cc1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1 96258201 DCTITAHEQGKURN-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H](CO)[C@H](C)CC 299885070 UXJIXVLFHHVKEO-CPUCHLNUSA-N 312.454 2.873 0 1 DFAF COc1cc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c2cn1 587238493 AKOLKNZRXFTQGW-UHFFFAOYSA-N 310.357 2.765 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(C)c1N)CC2=O 587476142 POMNDEDMMKWLND-CQSZACIVSA-N 315.373 2.675 0 1 DFAF COc1cc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2cn1 587176255 JCOFMQGUFMXFKO-UHFFFAOYSA-N 309.304 2.903 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C)cc2[nH]1 587232300 WFUHQHFKKFNGGT-KGLIPLIRSA-N 315.417 2.908 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnn(C)c1C)(C(F)F)O2 587382787 NZNZIINJCWSWFS-MRXNPFEDSA-N 321.327 2.745 0 1 DFAF O=C(NCc1ccccc1)c1ccc(-c2cn[nH]c2)cc1CCO 1772631430 YYIHXHLZFADWFM-UHFFFAOYSA-N 321.380 2.542 0 1 DFAF N=C1NC[C@H](Cc2cccc(OCc3ccccc3)c2)C(=N)N1 13757802 SUEPAWIBYITKPY-HNNXBMFYSA-N 308.385 2.529 0 1 DFAF CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21 13766731 NRCUGEUXKFLUED-QZTJIDSGSA-N 300.446 2.774 0 1 DFAF c1ccc(-c2ccc3nnc(CCc4cccnc4)n3n2)cc1 166087414 FVSVNJNFMMAFIH-UHFFFAOYSA-N 301.353 2.972 0 1 DFAF O=C1NC(=O)c2c1nc(-c1ccccc1)nc2-c1ccccc1 1857558010 QCBIKYWLBITUMJ-UHFFFAOYSA-N 301.305 2.694 0 1 DFAF COc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1 1857753420 AGEQHLXGSVQLMS-UHFFFAOYSA-N 312.394 2.829 0 1 DFAF CC(=O)OC[C@@H]1O[C@@H](c2cc(C)cc(C)c2)C=C[C@H]1OC(C)=O 7992547 ABCNEBFBABLZQF-KURKYZTESA-N 318.369 2.794 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@H]3O 101450602 KOZSZPHYRMXVGE-HSTYJQHDSA-N 304.361 2.965 0 1 DFAF CCCC/N=c1\sc(C(=O)OCC)c(N)n1-c1ccccc1 103199701 UDMQIEFSDLESCW-VLGSPTGOSA-N 319.430 2.999 0 1 DFAF Cc1cc(=O)c2c(O)c3c(cc2o1)CC(C)(C)[C@@H](OC=C=O)C3 2356745520 HMGRHXZGBHTXBP-HNNXBMFYSA-N 314.337 2.662 0 1 DFAF CCc1c(C)[nH]c2cc(OCCN(C)C)c(Cl)cc2c1=O 73224331 XHEOKUFEZQNHIU-UHFFFAOYSA-N 308.809 2.993 0 1 DFAF COc1cc(OC)c2c(O)c3c(c(OC)c2c1)O[C@H](C)CC3=O 13480580 DWGSEYZQYRDTJV-MRVPVSSYSA-N 318.325 2.925 0 1 DFAF biogenic CCOC(=O)CNC(=O)Cc1ccc(SC(F)(F)F)cc1 72106018 QTXXYBHFORHRKV-UHFFFAOYSA-N 321.320 2.520 0 1 DFAF C[C@@H](CCO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 144356206 AZVVAMVNOBVYEO-NSHDSACASA-N 300.358 2.733 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 96284976 XULDEWBYHYQPBA-KWQLSQEESA-N 306.446 2.930 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccnc(Br)c2[nH]1 587963806 TXLOLDJQDVXJAJ-SFYZADRCSA-N 308.179 2.878 0 1 DFAF CCCC(=O)O[C@@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438718 HKQLNZZTUYCTPF-PCJJGOFDSA-N 318.369 2.933 0 1 DFAF Cc1ccnc(NC(=O)Cc2cc3c4c(cccc4n2)CC3)n1 587212097 BYXDKBPJJZYODT-UHFFFAOYSA-N 304.353 2.613 0 1 DFAF Oc1cccc(CCc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 586896691 JFFKOTMXKTVLLG-UHFFFAOYSA-N 308.263 2.814 0 1 DFAF COc1ccc2c(c1Cl)Cc1cc3c(O)nc(O)nc3nc1-2 587368467 KMRGZNXBZCNCIW-UHFFFAOYSA-N 315.716 2.669 0 1 DFAF Cn1nccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582353 ORUMPEPLQWWMBZ-MAUKXSAKSA-N 322.320 2.829 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2c(Cl)c(Br)cnc2[nH]1 587126372 XCURZNDYLSJRQQ-AWFVSMACSA-N 307.554 2.732 0 1 DFAF CC(C)(C)c1n[nH]cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962920835 MJKXSJCODJAKCN-UONOGXRCSA-N 317.364 2.535 0 1 DFAF COc1ccc2c(c1)[C@@H](CNC(C)=O)Cc1ccccc1C2=O 13581657 GYNOZPSXFYSBHX-CQSZACIVSA-N 309.365 2.702 0 1 DFAF COc1cc(O)ccc1-c1coc2cc(O)cc(OC)c2c1=O 14758997 YUJPVHPOLZJUES-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF endogenous,in-man C[C@H]1C[N+]2=C(NC[C@@H]2C)N1CCC12CC3CC(CC(C3)C1)C2 169721167 QRTBIALKTSXXCU-ZZNOFCQSSA-O 302.486 2.657 0 1 DFAF COc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2 1857648875 UXYUBQAEWVERMZ-MRVPVSSYSA-N 319.744 2.993 0 1 DFAF COc1cccc(NC(=O)CSc2ncccc2C(=O)O)c1 217998 GEYBTPVBIUYPME-UHFFFAOYSA-N 318.354 2.519 0 1 DFAF CC=C[C@]1([C@@H](C)C=C2OC(=O)C(O)=C2C)OC(=O)C(O)=C1C 2356323786 NSRXVOHWZMHZHS-ZKANADHPSA-N 306.314 2.599 0 1 DFAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1cccs1 103252997 HECZGTPIZLMIDN-CYBMUJFWSA-N 317.366 2.711 0 1 DFAF CC(C)(C)c1ccc(S(=O)(=O)NCCCc2c[nH]cn2)cc1 26274429 OYAKWBXDJHLINR-UHFFFAOYSA-N 321.446 2.618 0 1 DFAF CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 28648698 HUDRONDBWILKBN-UHFFFAOYSA-N 304.353 2.655 0 1 DFAF CCc1ccc(CC)c([C@@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 27526463 BQUMDPBLOFSXDV-CYBMUJFWSA-N 319.426 2.980 0 1 DFAF Cc1cnc(N2CCCN(C)CC2)nc1NC1CCC(C)CC1 82202189 PKZZUQCHCFYDGG-UHFFFAOYSA-N 317.481 2.918 0 1 DFAF COc1cccc(CNC(=O)n2sc3ccccc3c2=O)c1 96271402 DDGSPBRWFCUANF-UHFFFAOYSA-N 314.366 2.830 0 1 DFAF Cc1oc2c(c1-c1nc3ccc(C(=N)N)cc3[nH]1)C(=O)CCC2 586904053 QDOWYUBWXKAZLK-UHFFFAOYSA-N 308.341 2.934 0 1 DFAF Nc1nc(O)c2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2n1 587074010 POYAFPVKWIJPNR-UHFFFAOYSA-N 315.764 2.764 0 1 DFAF Cc1c(Br)cnc2[nH]c(Cc3cccnc3N)nc12 587255086 XTYMZCGBUSZGNL-UHFFFAOYSA-N 318.178 2.597 0 1 DFAF COc1c(F)ccc(F)c1-c1nc2cccc(C(N)=O)c2[nH]1 587133227 PQLMQEJWXOHKSJ-UHFFFAOYSA-N 303.268 2.616 0 1 DFAF CCc1ccccc1NC(=O)c1nc2nc(Cl)ncc2[nH]1 587240940 LRFRUIJBRVVDIX-UHFFFAOYSA-N 301.737 2.821 0 1 DFAF COc1cccc(OCC(=O)COc2cccc(OC)c2)c1 169322300 KGADGKIZRCFIFS-UHFFFAOYSA-N 302.326 2.731 0 1 DFAF COc1cccc(N2C(=O)O[C@@H](c3ccc(F)cc3)[C@@H]2O)c1 1772572307 UMKKXTHFATVFEA-GJZGRUSLSA-N 303.289 2.851 0 1 DFAF CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 14967435 NHSJLKXZIRAUEN-UHFFFAOYSA-N 315.402 2.845 0 1 DFAF C[C@@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1 1319967 BMUKKTUHUDJSNZ-PMUMKWKESA-N 301.386 2.871 0 1 DFAF world CC=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@H](O)[C@H]12 2356353649 RSRIAINFSJYBOA-AIPUMIGSSA-N 306.402 2.951 0 1 DFAF CCCCCn1ncc2c(N)c(C(=O)N(CC)CC)cnc21 26573473 DHJSZPMNLRENBO-UHFFFAOYSA-N 303.410 2.686 0 1 DFAF O=C(Nc1ccc(O)cc1O)c1cc2cccc(O)c2cc1O 27526617 KCKQMMKWTNEBEQ-UHFFFAOYSA-N 311.293 2.915 0 1 DFAF CC(=O)O[C@H](C)CCC[C@@H]1CCCC=C[C@H](O)[C@H](C)C(=O)O1 2356470911 HVIXFJUWWGYPPJ-VRKREXBASA-N 312.406 2.757 0 1 DFAF COC[C@@]1(O)[C@H](CO)[C@H]2C[C@H]3CCC4(CCCC4)[C@@]2(C)[C@]31C 2356769441 FLAISZZHUJJTFV-FEFVAOQBSA-N 308.462 2.989 0 1 DFAF O=C(c1ccccc1O)n1nnc2cc(C(F)(F)F)ccc21 38259431 SQRORWZBFWRVKA-UHFFFAOYSA-N 307.231 2.844 0 1 DFAF CC(=O)N[C@]1(c2ccccc2)C2=NCCCN2c2ccccc21 34741338 AZXOONCXFDRYOZ-IBGZPJMESA-N 305.381 2.689 0 1 DFAF CC(C)(C)C(=O)NCC[C@H]1CC(c2ccc(O)c(F)c2)=NO1 43012616 LXIKXZQMCLIABU-NSHDSACASA-N 308.353 2.577 0 1 DFAF COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1 149166427 OLECWEKBGCLHBS-ZDUSSCGKSA-N 319.357 2.759 0 1 DFAF Cc1cnc(CN(C)[C@H](C(=O)O)c2c(F)cccc2Cl)[nH]1 95390552 XFGFDXZANXYHDZ-ZDUSSCGKSA-N 311.744 2.768 0 1 DFAF O=C1[C@H]2CN(Cc3cccs3)C[C@@H]2CN1c1ccsc1 299824152 HSIKGYAYZLBBNR-RISCZKNCSA-N 304.440 2.904 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](F)C(=O)OCC)CC2=O 587464378 PBZQBZSDDZAVNZ-RDJZCZTQSA-N 324.348 2.970 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2c(F)cccc2[nH]1 586966490 FOFCQCKIRBQCGF-UHFFFAOYSA-N 303.318 2.941 0 1 DFAF Fc1cccc2c1[C@@H](c1cnc3cnccn13)N1CCC[C@H]1C2 963098055 FWYWBNOWPQBTLN-SCLBCKFNSA-N 308.360 2.978 0 1 DFAF CCOC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1n[nH]cc1-2 14945846 GBYHMRPMACWVTB-UHFFFAOYSA-N 322.368 2.846 0 1 DFAF O=c1cc(N2CCOCC2)oc2c(N3CCCCC3)csc12 103079171 FJEKWPLAXAPRSZ-UHFFFAOYSA-N 320.414 2.681 0 1 DFAF CC(C)(C)n1nc(-c2cnc3ccccc3c2)c(C(N)=O)c1N 103253945 GOVJFDDBXXRSQE-UHFFFAOYSA-N 309.373 2.534 0 1 DFAF CCN1C[C@H](C)OC(=O)[C@H]1CC(=O)Nc1ccc(C(C)C)cc1 117781493 DTWPPXHGGMVPSD-XJKSGUPXSA-N 318.417 2.774 0 1 DFAF CCC(=O)N1CCC[C@]1(C)C(=O)NCc1ccc(SC)cc1 61907329 YMPXUSVHFDHIRT-QGZVFWFLSA-N 320.458 2.816 0 3 DFAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 6067634 CEMLAYQDMWFPDU-FJPLTLIMSA-N 306.446 2.930 0 1 DFAF biogenic CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 34801305 YHFQMWFGXWPJJT-YSOXMCROSA-N 303.446 2.987 0 1 DFAF CC(=O)N1N=C(c2ccc3c(c2)OCCO3)O[C@@H]1c1ccccc1 82149499 VMADZYPISPBEPJ-GOSISDBHSA-N 324.336 2.697 0 1 DFAF CCCCN1C(=O)[C@@H]2[C@@H](CC(=O)C[C@@H]2C2CCCCC2)C1=O 45193349 QBYGDLDPMIWZSL-OAGGEKHMSA-N 305.418 2.947 0 1 DFAF CCCc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1 149929923 MXYVDQRCHWCXPO-MRXNPFEDSA-N 316.380 2.973 0 1 DFAF CC(C)CCNc1cc(N[C@H]2CC[C@H](N)CC2)nc2ccnn12 254091724 CVVSJBKXLVKCAB-HDJSIYSDSA-N 316.453 2.869 0 1 DFAF C[C@@H](c1nc2c(O)nc(N)nc2[nH]1)c1ccccc1C(F)(F)F 587098142 NSLPICRGDOJVQY-ZCFIWIBFSA-N 323.278 2.811 0 1 DFAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cnncc2[nH]1 587149168 MHPITGIBNKAGDD-UHFFFAOYSA-N 312.283 2.699 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587398556 FDMYLSNMKWHBSK-ZNMIVQPWSA-N 317.385 2.746 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(NC(C)C)nc1)O2 587386421 JBINVNSSOXRLQO-OAHLLOKOSA-N 312.373 2.894 0 1 DFAF CCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC 13532859 YMKBSXXJJIRYAG-UHFFFAOYSA-N 316.405 2.809 0 1 DFAF COc1ccccc1OC[C@@H]1CN(Cc2ccccc2)CCO1 13579590 MZGHPKFQFUACLN-KRWDZBQOSA-N 313.397 2.975 0 1 DFAF CNc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2O)cc1 169307674 QDVAZQGMBCTBPM-UHFFFAOYSA-N 317.341 2.691 0 1 DFAF O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NCCc1cccc(Cl)c1 169694025 LBSALAHKZWDRNS-AYRXBEOTSA-N 321.804 2.746 0 1 DFAF O=C(C[C@H]1c2ccccc2-c2cncn21)NCc1ccc(O)cc1 1857647381 NBUJKPAFUKZFGW-KRWDZBQOSA-N 319.364 2.865 0 1 DFAF COc1ccc2c(c1)nc1n2[C@H](CNCc2ccccc2)COC1 2356330647 NUBNPPSVSBKIKW-OAHLLOKOSA-N 323.396 2.906 0 1 DFAF CC[C@H](C)C(=O)N1CCC[C@H]1C(=O)NC=Cc1ccccc1 2356348739 DHHWAUYTNPLDCG-HOCLYGCPSA-N 300.402 2.811 0 1 DFAF O=c1cc(O)c2cc(Br)cnc2n1-c1ccccc1 101245743 WOGDYUYOHLJPKX-UHFFFAOYSA-N 317.142 2.854 0 1 DFAF COc1ccccc1[C@@H]1C[C@@H](c2ccc(O)cc2)NN1C(C)=O 28137158 GJLBMGFVFZXQTH-IRXDYDNUSA-N 312.369 2.940 0 1 DFAF CC(C)c1cc(=O)[nH]c(SCc2ccc(C(=O)O)cc2)n1 20394435 PNNFSTAOIRALDH-UHFFFAOYSA-N 304.371 2.884 0 1 DFAF COc1ccc(N(CCNC(C)=O)c2cccc(OC)c2)cc1 28864601 GAFILOMQTVFOIH-UHFFFAOYSA-N 314.385 2.978 0 1 DFAF CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(F)cc2)cc1 29060923 PERMQNUWKOEGBE-XNTDXEJSSA-N 320.341 2.854 0 1 DFAF COc1cc(-c2cc3ccc(O)cc3oc2=O)c(O)cc1O 14511181 GOLZJJBLFNFAPH-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic Oc1cc(CCCn2cncn2)ccc1Oc1cccc(F)n1 95573320 LMEDAEMPMCXWSY-UHFFFAOYSA-N 314.320 2.943 0 1 DFAF Cn1nc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(F)c1O 587156572 WLDYNMSRBSMHPG-UHFFFAOYSA-N 302.643 2.740 0 1 DFAF COc1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586962586 SEFIYTQLFPBXKB-SSDOTTSWSA-N 317.374 2.503 0 1 DFAF CC[C@@]1([C@H](C)CN(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428861 LUPGQJXUKYFHPF-OMPKRAJASA-N 303.402 2.789 0 1 DFAF Cc1cnc(Cl)c2[nH]c(Cc3ccc(C(=O)O)cc3N)nc12 587249736 LXLARDIMMLXFPS-UHFFFAOYSA-N 316.748 2.791 0 1 DFAF CN(CCO)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104265 PFLQTMFXCMEPNU-UHFFFAOYSA-N 318.376 2.870 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ncccc21 587478313 APFSVMJJRDKLFF-SFHVURJKSA-N 324.336 2.553 0 1 DFAF COC(=O)[C@]1(C(F)(F)F)c2c(F)cccc2C[C@H]2CCCN21 963111809 RMIPAGDNLHCCSU-YGRLFVJLSA-N 317.282 2.777 0 1 DFAF Cn1c(N)nc(Cl)c1[C@H]1c2c(F)cccc2C[C@H]2CCCN21 963112584 UBINGJAUUFRJCA-ZWNOBZJWSA-N 320.799 2.905 0 1 DFAF CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1 13780487 CMVUTFNKCAIDRF-IRXDYDNUSA-N 323.396 2.771 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@H](O)[C@H]4O)cc1 15044656 SPLDXWBMWDTALK-GBESFXJTSA-N 308.333 2.654 0 1 DFAF endogenous,in-man C[C@H]1C[C@H](C)CN(CC(C)(C)NS(=O)(=O)c2ccccc2)C1 3179522 ZBEOISVWRDLHMZ-GJZGRUSLSA-N 324.490 2.721 0 3 DFAF O=C(O)CCCCCCc1ccc(OCCOCC(=O)O)cc1 2356827638 INTYAEINDNYRNW-UHFFFAOYSA-N 324.373 2.744 0 1 DFAF NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2ccncc2)c1 73160004 JYGGGERXWYPABS-ZDUSSCGKSA-N 319.792 2.864 0 1 DFAF CCc1ccc(C)n2c(=O)cc(Cn3cnc4ccccc43)nc12 96927738 AZXBVSVMZJKWGS-UHFFFAOYSA-N 318.380 2.963 0 1 DFAF CCS(=O)(=O)NCCCc1nc2ccc(C(C)(C)C)cc2[nH]1 586944594 WGZSQWZMXDNYAA-UHFFFAOYSA-N 323.462 2.732 0 1 DFAF Oc1nccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12 587075299 FZDGHVMRMWJODA-UHFFFAOYSA-N 312.720 2.565 0 1 DFAF Cc1c(Br)cnc2[nH]c(CCOCC3CC3)nc12 587783902 IUNHUXVKFSWJTA-UHFFFAOYSA-N 310.195 2.998 0 1 DFAF NC(=O)c1cc2cc(OCc3cccc(C(=O)O)c3)ccc2[nH]1 584905246 JPBFPBAFCGZOAS-UHFFFAOYSA-N 310.309 2.544 0 1 DFAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccco1)O2 587412728 ODLYPHPXDSBXAA-QGZVFWFLSA-N 315.325 2.896 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(CO)cc2[nH]1 586922559 PQHIKMWKQDMAIF-UHFFFAOYSA-N 316.382 2.516 0 1 DFAF Oc1cccc([C@@H](O)c2nc3ccc(Br)nc3[nH]2)c1 586892513 RHCDJUFZDTYUQP-LLVKDONJSA-N 320.146 2.508 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586963275 ZFHLOLRNXWQLJV-UFBFGSQYSA-N 314.374 2.930 0 1 DFAF COc1ccccc1-n1nccc1[C@H]1NCCc2c(C)ccnc21 963078841 ZNCQEBJDNJRVNK-LJQANCHMSA-N 320.396 2.819 0 1 DFAF O=c1ccc2c(n1-c1ccc(Br)cc1)CCC[C@@H]2O 1772656243 MMSRZFWOXJHBTE-AWEZNQCLSA-N 320.186 2.970 0 1 DFAF c1ccc(-c2ncc(CN3CCN(c4cccnc4)CC3)[nH]2)cc1 13760734 DDCGYKUGMMDSDD-UHFFFAOYSA-N 319.412 2.794 0 1 DFAF CC(C)N1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC1=O 15673057 AOLKFYPQHQQOCD-GJZGRUSLSA-N 308.466 2.918 0 1 DFAF biogenic CC1=NC(=S)N[C@@H](c2cccs2)[C@H]1C(=O)OCC(C)C 169689645 IECYUBZTADRVPB-RYUDHWBXSA-N 310.444 2.954 0 1 DFAF CC(=O)O[C@@H]1C[C@@](C)(O)CC[C@]12[C@@H](C(=O)O)CC[C@H]2C(C)C 1857557292 LKPOSWRMEMZMEF-ZQQZQOJVSA-N 312.406 2.606 0 1 DFAF O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1 1857585867 YGACXVRLDHEXKY-IUPKNAOTSA-N 316.376 2.894 0 1 DFAF O=C(NCC1CCCCC1)[C@@H](c1ccccc1)N1CCC1=O 28524565 KBZKKDHVDZWVFI-QGZVFWFLSA-N 300.402 2.657 0 1 DFAF CC[C@H]1C(=O)N(CC2CC2)[C@H]2Sc3ccccc3N2C1=O 28767858 JLBCVEAIUODUHQ-MEDUHNTESA-N 302.399 2.687 0 1 DFAF C[C@@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)NC1CC1 2356722043 WUCZOEQZOJAQIC-MRVPVSSYSA-N 306.749 2.941 0 1 DFAF COc1ccc(C(=O)N2C[C@@H]3ON=C(c4ccccc4)[C@H]3C2)cc1 74378729 UXUGEOHZRALTFA-IRXDYDNUSA-N 322.364 2.570 0 3 DFAF O=c1ccc2c3c(cc(O)c2o1)[C@H](c1ccccc1)CNCC3 40943045 HJOMCGIALRTRTI-INIZCTEOSA-N 307.349 2.776 0 1 DFAF CC(C)[C@H]1OCO[C@@]1(Cn1cncn1)c1ccc(Cl)cc1 84711450 NNKPYLLWOOXAAS-CABCVRRESA-N 307.781 2.856 0 1 DFAF CC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@@H](O)C[C@H]2C)C(=O)O1 238754581 ZBNCCHSTFXTEQU-GMLZMKKNSA-N 306.402 2.951 0 1 DFAF COc1ccc([C@](C)(O)c2nc(N(C)C)nc3ccccc23)cc1 299862830 KBMXYKCJVFIVGE-IBGZPJMESA-N 323.396 2.960 0 1 DFAF Nc1c(F)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1F 587135279 YFJODHJMUAAHOT-UHFFFAOYSA-N 303.268 2.862 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2CC[C@H]1CC(C(=O)O)C2 587405026 USHDQRKUEUKOAS-ICBQKXGSSA-N 315.369 2.802 0 1 DFAF COC(=O)c1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cn1 586898763 NSBMJUISPNORBZ-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(CC(F)F)c1)O2 587384124 YBLJHTROSLNZNB-ZDUSSCGKSA-N 307.300 2.745 0 1 DFAF N[C@@]1(c2nc3cc4cn[nH]c4cc3[nH]2)C[C@@H]1c1ccccc1F 587154171 LXPSLMJUOIMDPE-DIFFPNOSSA-N 307.332 2.920 0 1 DFAF Cc1oc2c(c1-c1nc3cccc(C(N)=O)c3[nH]1)C(=O)CCC2 586903322 IQRGNIGPLBDWTC-UHFFFAOYSA-N 309.325 2.749 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1cc2c(cc1OCC3)CCC2 587562503 CPBCRRDFXCPKTR-UHFFFAOYSA-N 321.336 2.527 0 1 DFAF CCCc1nc(-c2nc3ncncc3[nH]2)nn1-c1ccccc1F 587156313 TZXDBTXKYUSGMQ-UHFFFAOYSA-N 323.335 2.692 0 1 DFAF O=[S@@](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)CC1CC1 586957955 BCZRNSVTZCFRCO-HXUWFJFHSA-N 303.309 2.635 0 1 DFAF COc1ccc(-c2nc3c(N)ncnc3[nH]2)c(C(F)(F)F)c1 587096738 BBWSMVALMZLVPH-UHFFFAOYSA-N 309.251 2.630 0 1 DFAF O=c1[nH]c2ccc(N3CCCC3)nc2nc1Cc1ccccc1 233313 GQGONIIFSZQRED-UHFFFAOYSA-N 306.369 2.509 0 1 DFAF CCCCCCC1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCO 4213682 BRGJVKNHBNMOAK-GJZGRUSLSA-N 324.446 2.871 0 1 DFAF O=C(Nc1cccc2ccccc12)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4887052 DGCDMTSCHBCWDX-QXSJWSMHSA-N 311.337 2.657 0 1 DFAF O=C1CCc2c3c(c4c([nH]c5ccccc54)c2CC1)C(=O)NC3=O 6583878 CVTAAFYDYQVXMP-UHFFFAOYSA-N 318.332 2.653 0 1 DFAF CC[C@H]1C(=O)NCCN1Cc1nc(-c2ccc(C)s2)oc1C 55153905 HJKCPMKJPILODA-ZDUSSCGKSA-N 319.430 2.730 0 3 DFAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)CCc1ccccc1 103285701 QCWXJPKUVUZEEX-MYZZLAAOSA-N 301.430 2.921 0 1 DFAF N=C(NCC12C3C4C5C3C1C5C42)c1ccc(OC(F)(F)F)cc1 103259097 HJSFKBJAYFLILZ-UHFFFAOYSA-N 320.314 2.868 0 1 DFAF CCc1cc(CCC(=O)Nc2ccccc2O)c(=O)[nH]c1C 28010176 PHBOMRBJHZFDHA-UHFFFAOYSA-N 300.358 2.523 0 1 DFAF C[C@@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1 103030730 CRFMMWPHMKFOIU-XXZHDZSNSA-N 304.349 2.936 0 1 DFAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1ccc(F)c(C)c1 61905252 MWJCFGRRWHOUPB-KRWDZBQOSA-N 306.381 2.655 0 3 DFAF COc1c(O)cc2oc(-c3cccc(O)c3)cc(=O)c2c1O 14757296 GFHGMPAUUMPHET-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic Cc1ccc(-n2sc(=O)n(Cc3cccc(C)c3)c2=O)cc1 84670117 BJERQIKZLIQVSI-UHFFFAOYSA-N 312.394 2.726 0 1 DFAF CO[C@@H]1Oc2ccccc2-c2c1oc1cc(O)cc(O)c1c2=O 96917859 FEMUUAWKOBNFCK-QGZVFWFLSA-N 312.277 2.909 0 1 DFAF COC(=O)c1cc2cc(NC(=O)c3cccs3)cnc2[nH]1 146774100 CMUUMIKNQANVSF-UHFFFAOYSA-N 301.327 2.663 0 1 DFAF CCCn1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587432125 NKPTUDVVINZICG-KDOFPFPSSA-N 312.369 2.965 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=N)N)c1)O2 587389767 MAXBSKIESSNKBW-GOSISDBHSA-N 324.384 2.763 0 1 DFAF COc1cc2c3c(c1)O[C@@](COC(C)=O)(C(C)(C)C)[C@@H](C2)C3=O 587437906 BBYUAVNNKHOALG-SCLBCKFNSA-N 318.369 2.791 0 1 DFAF C[C@@H](Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)N(C)C 587192294 SZACRIZSBSIJOO-NSHDSACASA-N 309.417 2.887 0 1 DFAF Sc1nc(S)c2nc(-c3csc4c3CCOC4)[nH]c2n1 587031407 GDLMUNUOFDZSEI-UHFFFAOYSA-N 322.440 2.732 0 1 DFAF O=C1Nc2ccc(F)c3c(NCCO)cc(-c4ccc[nH]4)c1c23 1553168 SWDWTTRSGVDCKP-UHFFFAOYSA-N 311.316 2.944 0 1 DFAF NC(N=O)=C1C=CN(C/C=C/CN2C=CC(=CN=O)C=C2)C=C1 59151582 XWDHQIOGPKVDDQ-OWOJBTEDSA-N 311.345 2.816 0 1 DFAF OCCN1CCN([C@@H]2C[C@H](c3ccccc3)c3ccccc32)CC1 22937721 UAAUMFKLNOFEDU-NHCUHLMSSA-N 322.452 2.873 0 1 DFAF CCC(=O)N(c1ccc(C(=O)OC)cc1)[C@@H]1CCC[C@@H]1N(C)C 28237850 INYWHQRSGYPPOR-JKSUJKDBSA-N 318.417 2.699 0 1 DFAF C[C@@H]1CC[C@H]([C@](C)(O)COS(=O)(=O)O)C[C@@H]2[C@H](C)CC[C@H]12 2356571369 PEYJZANRBACDQH-QAUDVVSPSA-N 320.451 2.655 0 1 DFAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)O)[C@@H]1C(=O)OCCN(C)C 4025404 AZDHNVVDNXRURH-ZJIFWQFVSA-N 323.433 2.587 0 1 DFAF biogenic Cc1cc(=O)n(-c2nc(-c3ccccc3O)nc3ccccc23)[nH]1 45291440 BHXLJBHTASIPMA-UHFFFAOYSA-N 318.336 2.790 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccno4)cc3)nc12 45257184 QXCLDQKRNIGCLV-UHFFFAOYSA-N 304.309 2.984 0 1 DFAF Cc1cc(-c2cccc(Cl)c2)nn(CCCC(=O)O)c1=N 377806534 UCNKIPBUAKEWBK-UHFFFAOYSA-N 305.765 2.856 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1C(=S)NCc1ccco1 587653721 FQUGWMWPTXQJPZ-UHFFFAOYSA-N 319.773 2.566 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ncnn1C)CC2=O 587475950 NQHDQSJLOFQHDJ-QGZVFWFLSA-N 315.373 2.744 0 1 DFAF COc1ccc(-c2nc3cccc(C(N)=O)c3[nH]2)c(OC)c1C 587788260 UCWLFJUPYVMKPM-UHFFFAOYSA-N 311.341 2.654 0 1 DFAF N=C(N)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586879234 JYLFCRVMPIGSDT-VURMDHGXSA-N 306.325 2.612 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H]4C[C@H]1CCC4=O)[C@@H](C2)C3=O 587447336 QHQYJKJVDVCULH-VNMSEDPASA-N 312.365 2.961 0 1 DFAF Cc1cc(C)c(C(=O)Cc2ccc3c(O)nc(O)nc3n2)c(C)c1 587561938 WWBJYYZCAICEAJ-UHFFFAOYSA-N 323.352 2.787 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1CC(=O)N(C)C)O2 587388206 XXFWIHRFNWKNAJ-SGTLLEGYSA-N 316.401 2.560 0 1 DFAF COc1ccc([C@H]2C[C@](C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1 1772608073 FHRQDQYEUHIJDR-ZKXLYKBJSA-N 304.386 2.603 0 1 DFAF O=C1O[C@H](Cn2cncn2)CC1(c1ccccc1)c1ccccc1 13651187 TUUXDKYTKQCJPT-KRWDZBQOSA-N 319.364 2.580 0 1 DFAF COc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O 13675112 ADZTYXDJSIPBIT-UHFFFAOYSA-N 312.321 2.513 0 1 DFAF Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)on2)cc1 13741041 GELZTYZKNHMWFS-UHFFFAOYSA-N 315.354 2.725 0 1 DFAF COc1cccc2c1O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C 1858523 KWTRAYHFLDVWII-GOSISDBHSA-N 309.321 2.919 0 1 DFAF Nc1c(C(=O)C2CCCCC2)sc2[nH]c(=O)c(C(=O)O)cc12 28902886 XZVRQBNFBWUCBT-UHFFFAOYSA-N 320.370 2.633 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C=N[C@@](C(=O)O)(C2)c2ccccc21 102952871 NSUDYULBWAJZPC-KUHUBIRLSA-N 323.348 2.756 0 1 DFAF COC(=O)Cc1cccc2cc([C@H](O)CNC(C)(C)C)oc12 29318004 HKNJZHSPPKJSBG-CYBMUJFWSA-N 305.374 2.570 0 1 DFAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 101102131 JLDUTSKKXXJGGG-MELADBBJSA-N 313.401 2.626 0 1 DFAF CN1CCN(c2nccc3nc(-c4cccc(F)c4)[nH]c23)CC1 74386690 QSFUIXGPNNXCEI-UHFFFAOYSA-N 311.364 2.516 0 3 DFAF Cc1ccc(NC(=O)CO[S@](=O)c2ccc(C)cc2)cc1 38139331 AKJUZGOMVLXHMY-OAQYLSRUSA-N 303.383 2.981 0 3 DFAF CN(C)c1ccccc1[C@H]1CCn2c1nc1ccccc1c2=O 14827665 ADHMTMIOMYKZHH-CQSZACIVSA-N 305.381 2.998 0 1 DFAF biogenic Cc1cnc(N2CCCN(C)CC2)nc1NC1CCCCC1 82201996 BNNBCIVUZFAFQQ-UHFFFAOYSA-N 303.454 2.672 0 1 DFAF CCCCn1nnnc1[C@]1(C)CCC(=O)N1Cc1cccs1 199214225 FBEPYTUWNFKQKJ-HNNXBMFYSA-N 319.434 2.573 0 3 DFAF C/C=C1/CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 257575057 VTVQHYQGTTVKDE-IRACGWAUSA-N 310.397 2.730 0 1 DFAF Nc1nc(Cc2cccc(O)c2)nc2cn(-c3ccccc3)nc12 299826377 HBCWGZIBWZBFED-UHFFFAOYSA-N 317.352 2.694 0 1 DFAF FCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 653806388 XMKFBFGMLGVWFU-KRWDZBQOSA-N 300.381 2.724 0 1 DFAF CCCN1C(=O)C(Cl)=C(Cl)[C@]1(O)Cc1ccc(F)cc1 653729332 QSJBFCQRTUQSPB-CQSZACIVSA-N 318.175 2.998 0 1 DFAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(F)cnc2[nH]1 587175460 SMSRVDLCQZUVFB-GFCCVEGCSA-N 313.311 2.960 0 1 DFAF CCCOc1cccc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587779283 XTRBPCAHWPAYAA-UHFFFAOYSA-N 317.780 2.750 0 1 DFAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(O)nc(S)nc2[nH]1 587151999 WKOIWKQXZYSDOE-YFKPBYRVSA-N 324.312 2.765 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)O[C@H](C)C1)CC2=O 587493201 SXZDBGSFMJXLDB-QGHHPUGFSA-N 304.342 2.774 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccccc3C=O)c3cccc1c32 963028239 LTUFILPBRAWTLJ-YJYMSZOUSA-N 306.365 2.642 0 1 DFAF O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12 1772607488 OLMHRSLUDJARDO-UHFFFAOYSA-N 303.321 2.807 0 1 DFAF Cc1ccc(-c2cc(N3CCN(C)CC3)nc(Cl)n2)cc1 13808385 LZMPEPYRADLQPT-UHFFFAOYSA-N 302.809 2.857 0 1 DFAF NC(=O)c1sc(N)nc1-c1cccc(C(=O)c2ccccc2)c1 14960941 VFDMJUQEBLJTFC-UHFFFAOYSA-N 323.377 2.722 0 1 DFAF Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccccc1)C3 1651334 JBNYYPVEBMJGHB-UHFFFAOYSA-N 310.382 2.886 0 1 DFAF COc1cccc2c1CC(CO)=C(c1ccc3c(c1)OCO3)N2 102037468 KAWDZEGLACGIBI-UHFFFAOYSA-N 311.337 2.796 0 1 DFAF COc1ccc(-n2nc3c4cc(OC)ccc4[nH]cc-3c2=O)cc1 100919804 LGCSXHVFYCYNPZ-UHFFFAOYSA-N 321.336 2.836 0 1 DFAF OC[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1 28648842 PKQIINYYWQVQMM-ZACQAIPSSA-N 306.308 2.675 0 1 DFAF CC[C@@H]1C/C=C\C[C@H](c2ccccc2)NC(=O)CCC(=O)N1 100084699 SRVHLIXJHICTLS-JTUDCUDASA-N 300.402 2.869 0 1 DFAF COC(=O)[C@H](Nc1nc2ccccc2c(=O)o1)c1ccccc1 27527309 GSMSNVHMJNESJD-CQSZACIVSA-N 310.309 2.514 0 1 DFAF O=C(c1ccccc1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26169521 VVMFFJIQUJOEGA-SFHVURJKSA-N 320.392 2.659 0 1 DFAF CCCCCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O 28220797 MWIMIUYDIJPFOF-LBPRGKRZSA-N 317.437 2.819 0 1 DFAF COc1ccc2c(c1)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 32296362 GHZIYRPRBMQWSP-ZXUOCUECSA-N 322.408 2.897 0 1 DFAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3OC)coc2c1 14758999 WPOSILCDEOOIDV-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic COc1[nH]c(=O)c(C(=O)[C@@H](C)CCC=C(C)C)c(O)c1OC 49111889 NMAQBYWJDMEXOY-JTQLQIEISA-N 309.362 2.663 0 1 DFAF O=C(/C=C/c1ccccc1)N[C@H]1CSC(Nc2ccccn2)=N1 42964541 OMOOAIHNDPUBBI-BOLDSZDNSA-N 324.409 2.752 0 1 DFAF CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@@]1(O)CCO2 238739939 HJCHMEIRSLPQPH-BYUHPEARSA-N 314.429 2.537 0 1 DFAF O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1CNCCO1 95586634 NCANIKGDAMBPHY-INIZCTEOSA-N 320.392 2.657 0 1 DFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1CC[C@H](O)C[C@]31C 238734495 BZUAPRAHWQOIBN-KMQZSKAMSA-N 306.446 2.930 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@@H](CCCCCCCO)OC2=O 473170868 SGSNVQGXQWQASF-GFCCVEGCSA-N 308.374 2.821 0 1 DFAF NC(=O)[C@H]1CSC[C@@]12NCCc1cccc(-c3ccccc3)c12 962673073 XINFLJQBPCKYAK-VQIMIIECSA-N 324.449 2.543 0 1 DFAF Cc1ccccc1-c1cc(NC[C@@H](O)CO)c2ccccc2n1 13818375 APTBNFNEDBCXFD-CQSZACIVSA-N 308.381 2.975 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169315846 KWHGMPGPUYLMAE-FZKCQIBNSA-N 322.836 2.926 0 1 DFAF CC(C)Cn1cc(-c2c[nH]c3ccc(-c4nnc(N)o4)nc23)cn1 204755585 FVMQSKYNSZUZOQ-UHFFFAOYSA-N 323.360 2.715 0 1 DFAF CC1=C[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CCC(C)=CCC1 253639819 UEJWFEVFWPBOOY-OKZBNKHCSA-N 319.445 2.943 0 1 DFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@@H]1C5 100989927 AYGOLJCOJMGZAR-FEBSWUBLSA-N 320.392 2.591 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)cc1 116197380 NOAPIRGEHUOPGG-MRXNPFEDSA-N 308.341 2.842 0 1 DFAF C[C@@H]1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@H](C(=O)O)C[C@@H](O)C[C@]43C)(C2)[C@@H]1O 2356646123 QREBQWYCUWCRCL-FMLWQEFXSA-N 322.445 2.672 0 1 DFAF CCOC(=O)c1cc2c(ccn3cc(Br)nc23)[nH]1 49054248 MLOCRASJSCHGOZ-UHFFFAOYSA-N 308.135 2.755 0 1 DFAF Nc1cc(-c2nnc(SCC(=O)c3ccccc3)o2)ccn1 84712613 HAFVALXZROKWBE-UHFFFAOYSA-N 312.354 2.689 0 1 DFAF C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1cccc(F)c1 40380572 KMTVLBMNXSTQSL-VFZGTOFNSA-N 310.394 2.635 0 1 DFAF CCO[C@]1(c2ccccc2OC)SC=C(C)n2c1noc2=O 653888048 OVFFBAQMHHHKFL-OAHLLOKOSA-N 320.370 2.648 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc([C@H](C)O)s1)[C@@H](C2)C3=O 587448768 CFQWODCHNRIBPH-GMWGIVOKSA-N 317.366 2.694 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3nc(N)oc13)O2 587388867 HJFDIRHRZAHITQ-CQSZACIVSA-N 309.325 3.007 0 1 DFAF COc1nccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c12 587254507 KHXPPHZTIMSFCB-UHFFFAOYSA-N 318.340 2.673 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(Cl)ccnc1N)[C@@H](C2)C3=O 587419949 FXMCMSFJHGKZQR-VFZGTOFNSA-N 316.744 2.815 0 1 DFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1CCCCO 587661226 UZQAYIMPHASBGZ-UHFFFAOYSA-N 312.344 2.975 0 1 DFAF N[C@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)c1ccc(F)cc1F 587150113 KKLYAADPUCYRPB-ZDUSSCGKSA-N 321.258 2.727 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(N)CC2)N1 587746039 LFLCLVWYBZMBJG-CLAHSXSESA-N 311.198 2.954 0 1 DFAF CC(C)(CCC(=O)O)[C@@]1(C)c2ccsc2CCN1C(N)=O 962705345 NEINQQXZFNDQAC-OAHLLOKOSA-N 310.419 2.791 0 1 DFAF CN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 13553364 MHFSWNYVTLJUEH-UHFFFAOYSA-N 314.410 2.940 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2 13860990 GCEUBBGDHJJDSY-ZGMNHVEMSA-N 316.401 2.959 0 1 DFAF COCc1cc([C@H](O)CN[C@@H](C)Cc2ccccc2)ccc1O 169330625 XPIKQBOWHQKLKR-IFXJQAMLSA-N 315.413 2.793 0 1 DFAF Cc1sc2nc3[nH]c(Nc4ccccc4)nn3c(=O)c2c1C 103086862 NBZLWOPGJUMXDO-UHFFFAOYSA-N 311.370 2.993 0 1 DFAF Cc1c(C(=O)c2cccs2)cc2c(c1C)O[C@H](C(=O)O)C2 27997870 PYGURQPMVJUSJG-LBPRGKRZSA-N 302.351 2.984 0 1 DFAF O=c1[nH]c2c(-c3ccc(-c4ccccc4)cc3)coc2c(=O)n1O 28368554 ULQLXBVELCEFAO-UHFFFAOYSA-N 320.304 2.854 0 1 DFAF CC(C)Sc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 103905820 KVABTEAVBLQJIR-UHFFFAOYSA-N 304.350 2.700 0 3 DFAF Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C 64513223 DEQNZPVZBGIKEZ-UHFFFAOYSA-N 314.437 2.805 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@H]3C(=CO)[C@H]1C[C@@]24O 2356592571 CMDBBCMUPZOZNV-YFYLHZKVSA-N 310.397 2.535 0 1 DFAF NC(=O)N1CCCc2cc(-c3cncc(C(F)(F)F)c3)cnc21 221441156 NMVKVLQOXXEDMP-UHFFFAOYSA-N 322.290 2.994 0 1 DFAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1OC 238778326 UZGCHIXIITWJAI-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc[nH]n2)N1 587795878 OXTLFMPOMDOXFC-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF Cc1ccc(CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1N 587249427 AKVGZWFCWNODNN-UHFFFAOYSA-N 307.357 2.821 0 1 DFAF COc1ccc(C=O)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587787220 LRLNBZWUQGBRLR-HNNXBMFYSA-N 310.313 2.775 0 1 DFAF O=C1COc2cc3[nH]c(-c4ccc(Cl)nc4F)nc3cc2N1 587178157 SJIWYYCSYNBYJU-UHFFFAOYSA-N 318.695 2.748 0 1 DFAF CNC(=O)C[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385163 BZLFKTFBGROEDJ-LJQANCHMSA-N 324.380 2.574 0 1 DFAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cnccc2[nH]1 587040671 QJQQKDJAOYEWKO-NSHDSACASA-N 306.391 2.940 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H](c3cc(O)ccc3F)c3cccc1c32 963024788 LXZOIWZCSDBHTG-MGNBDDOMSA-N 312.344 2.674 0 1 DFAF CCc1cc(/C=C/N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5886963 JLIVEERJJOGSIC-CMDGGOBGSA-N 308.337 2.513 0 1 DFAF Cc1cc(C2=NNC(=O)S[C@H]2C)cc2c1NC(=O)C2(C)C 13447640 BXUHVBWGUQKRBG-QMMMGPOBSA-N 303.387 2.774 0 1 DFAF Cc1nnc2n1-c1c(F)cc(-c3cncc([C@@H](C)O)c3)cc1CC2 203556602 MLLPBNCNYCSIMJ-SNVBAGLBSA-N 324.359 2.929 0 1 DFAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CC3)[C@@H]2CC1 254025677 RWKOEMQLQXBJAV-IQWQSGHPSA-N 305.418 2.574 0 1 DFAF COc1cccc(-c2nccc(NCc3cnc(C)cn3)n2)c1 4265369 FTOGHBNAQJRVFK-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ncco1 1911582933 NRGKDXZOEMTKKR-AWEZNQCLSA-N 324.340 2.855 0 1 DFAF COc1cc(C(=O)c2nc3ccccc3[nH]2)cc(OC)c1OC 72106455 IQMUTEQFNTWYDF-UHFFFAOYSA-N 312.325 2.820 0 1 DFAF CCOc1ccccc1C[C@H](c1nccs1)N1CCNCC1 36093199 KURNFMGUSYWHLC-OAHLLOKOSA-N 317.458 2.731 0 1 DFAF O=C(Nc1ccc2c(c1)OCCO2)c1ncoc1-c1ccco1 71928122 UIVYPGOCCDKLSL-UHFFFAOYSA-N 312.281 2.958 0 1 DFAF NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)CC3)nc12 40835180 XAYSTJWGYXJQIP-UHFFFAOYSA-N 312.417 2.784 0 1 DFAF NCc1cccc(COc2c(F)cc(F)cc2[C@H]2C[C@H]2N)c1 89470062 JAJWOEGKIRBGFM-CZUORRHYSA-N 304.340 2.817 0 1 DFAF COc1cccc(C2(c3nc4cnnc(O)c4[nH]3)CCCC2)c1 587933613 SOFIGAQPWIYGGG-UHFFFAOYSA-N 310.357 2.927 0 1 DFAF O=C(O)c1cccc2nc(CSc3nnc(S)s3)[nH]c12 587024526 BVJUPCZGMGVELC-UHFFFAOYSA-N 324.412 2.694 0 1 DFAF OCCc1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587118066 IVHBUCIDMLDVJU-UHFFFAOYSA-N 324.306 2.556 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3cccc(C(=O)O)c3[nH]2)c1F 587136268 FITBCXZDLNZWKN-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF N=c1[nH]c2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc-2c(Cl)[nH]1 586885079 UPSXDOWONNEDHE-GKINPVFPSA-N 303.797 2.838 0 1 DFAF COC(=O)CC[C@@H](C(=O)OC)c1cc2c3c(cccc3n1)CC2 587215065 ZYJMWROVJRLQQL-CYBMUJFWSA-N 313.353 2.543 0 1 DFAF Cc1nccc2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc12 587052022 JZFQOXYBSDHWIV-LLVKDONJSA-N 302.765 2.868 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3cc4cc(N)ccc4o3)nc12 587252692 JPEJAOZPIWTTIX-UHFFFAOYSA-N 308.297 2.740 0 1 DFAF Cc1ccc(CCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1N 587250166 JJNWNWPJETZUIK-KRWDZBQOSA-N 309.373 2.962 0 1 DFAF CCOC(=O)[C@@H](Sc1ncnc2sc(C)c(C)c12)C(C)=O 958066014 QCEVQKPALYNQHB-NSHDSACASA-N 324.427 2.921 0 1 DFAF O[C@@H]1C=C[C@@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962718195 XRSQJLCTWNLCDV-OGHNNQOOSA-N 305.418 2.705 0 1 DFAF Cc1[nH]ncc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1 145219320 GSCMHCRMTMCNFO-UHFFFAOYSA-N 311.370 2.533 0 1 DFAF Cc1ccc(CNC(=O)[C@@H]2CC(c3ccccc3F)=NO2)cc1 13478508 KTAMFCNUEDTRIK-KRWDZBQOSA-N 312.344 2.944 0 3 DFAF COc1ccc2c3ncn(Cc4ccncc4)c(O)c-3nc2c1 101647836 DRYLAIWALUOBDI-UHFFFAOYSA-N 306.325 2.694 0 1 DFAF COC(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 27553210 OTSOZCDIZBYBEP-UHFFFAOYSA-N 311.337 2.695 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@H]12 61946531 CXGDRQWRJUSSAR-NPHGAMHUSA-N 308.462 2.722 0 3 DFAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C)c(F)c1 61906302 UDRMZKHYGSGFMP-QGZVFWFLSA-N 306.381 2.655 0 3 DFAF NC1=N[C@@H](CCOc2ccc(-c3ccc(F)cc3)cc2)CO1 117250768 UWGMXINYKPAGGN-HNNXBMFYSA-N 300.333 2.975 0 1 DFAF CNCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21 28395679 RHZRUXXKUJKBGW-UHFFFAOYSA-N 314.410 2.694 0 1 DFAF CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1 45245338 HMHCXYKWVOBPPR-UHFFFAOYSA-N 305.422 2.597 0 1 DFAF CC(=O)Nc1cc(-c2ccccc2)nc(-n2nc(C)cc2C)n1 44305425 OPNAWTWHKNBYIX-UHFFFAOYSA-N 307.357 2.905 0 1 DFAF Cn1cc(-c2ccc(Cn3c(=O)[nH]c4ccccc43)c(F)c2)cn1 95595655 YBRUUNBYLRZSIP-UHFFFAOYSA-N 322.343 2.918 0 1 DFAF C[C@@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261148977 OMGSNJPCQBNRPB-IXYNUQLISA-N 307.438 2.863 0 1 DFAF CC[C@@H](C)NC(=O)c1nc(-c2ccc(Cl)cc2)cnc1N 473102932 LUKMOWYHBVSAQF-SECBINFHSA-N 304.781 2.908 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](CCCNC(C)=O)CC2=O 587470841 OSJUUJGDXLVMAP-GFCCVEGCSA-N 305.374 2.595 0 1 DFAF Fc1c(F)c(-c2nc3ncc[nH]c-3n2)c(F)c(F)c1S 587133740 BBOCNFMEOHQETD-UHFFFAOYSA-N 300.240 2.817 0 1 DFAF CC[C@H]1OCCC[C@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586914524 WFASQSBCMGQPND-VXNVDRBHSA-N 300.284 2.996 0 1 DFAF Nc1ncc(-c2cccc(-c3nc4ccc(O)cc4[nH]3)c2)cn1 587254862 ROMAXVDYSJZXOQ-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF CN1CCC(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)CC1 587874753 BGLWSOSMHKKCBO-UHFFFAOYSA-N 301.321 2.777 0 1 DFAF COc1cc2c3c(c1)O[C@@](Cc1ccccc1)([C@H](C)O)[C@@H](C2)C3=O 587451229 QOXCADHXKGQOHQ-APXLUKDGSA-N 324.376 2.805 0 1 DFAF COc1cccc2cc(-c3ccc4c(O)nc(O)nc4n3)oc12 587561492 RSWOBBDAMNEBHI-UHFFFAOYSA-N 309.281 2.858 0 1 DFAF Oc1cccc([C@@H](O)c2nc3c(Br)ccnc3[nH]2)c1 586893160 UMKPIJLSFCMPOY-LLVKDONJSA-N 320.146 2.508 0 1 DFAF CCOC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587397947 ZBFZHTSQKZXZBO-HNNXBMFYSA-N 314.341 2.789 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 587235145 MDAFFIPOWBMVPT-GJZGRUSLSA-N 321.380 2.991 0 1 DFAF COc1nccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587057323 PHFLUBVHLUYQNM-LLVKDONJSA-N 302.765 2.862 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(Cc4ccccc4C1=O)[C@@H](C2)C3=O 587448186 ZZFNTTZYJKMYLO-LIRRHRJNSA-N 306.317 2.620 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2CC3C[C@H]1CC(O)(C3)C2 587405806 YSNOIBKNHJFQKD-MEIAUMCKSA-N 313.397 2.852 0 1 DFAF CC(C)(C)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2n1 587027783 GTSJYLPJFRFMPU-UHFFFAOYSA-N 315.402 2.642 0 1 DFAF O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 5264142 SKHOHWLTKIOZNZ-UHFFFAOYSA-N 324.256 2.923 0 1 DFAF COc1ccnc(C[S@](=O)c2nc3cscc3[nH]2)c1C 13448597 PLAMZQFLRDXXPU-HXUWFJFHSA-N 307.400 2.644 0 1 DFAF CC(C)(C)CN1C(=O)C(=O)NC[C@H]1Cc1cccc2ccccc12 13662244 MHQAWKASXSRQTK-MRXNPFEDSA-N 324.424 2.755 0 3 DFAF O=c1n(Cc2ccc(Cl)cc2)nc2n1-c1ccccc1OC2 13828343 CFDQGDVPCMFAAS-UHFFFAOYSA-N 313.744 2.628 0 1 DFAF O=C(Cc1ccccc1)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 19370244 FIOPMBNBJLVGJI-QYZOEREBSA-N 310.441 2.586 0 1 DFAF CCOC(=O)[C@H]1C[C@@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318763 HPGHVUOIKNGHSU-KGLIPLIRSA-N 321.417 2.611 0 1 DFAF COc1ccc(NC/C=C/C(=C/COC(C)=O)OC(C)=O)cc1 1637758 GYIBEBAXRUJOPP-DSSQOXSPSA-N 319.357 2.673 0 1 DFAF CNC(=O)c1ccc2cc([C@@](O)(c3cnc[nH]3)C(C)C)ccc2c1 8566948 XEYZCKZMDNQROP-LJQANCHMSA-N 323.396 2.814 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cccc1C 28229237 PKYQRFZZCCWELU-SGAFJUGLSA-N 300.402 2.780 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccnc1 100030493 MOCMWIAGWHXGLI-FQZGENGWSA-N 302.330 2.503 0 1 DFAF Fc1cc(-c2ccncc2)cc(-n2nnc(-c3ccccn3)n2)c1 28455244 YBZAHQMKDFUBLV-UHFFFAOYSA-N 318.315 2.925 0 1 DFAF CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C 27440327 UBUVSWQRLSPXCW-RDJZCZTQSA-N 303.406 2.553 0 1 DFAF CCCC(=O)N[C@@H](c1cccc2ccccc12)P(=O)(O)O 71341475 QCRUDAFAXCRCPE-OAHLLOKOSA-N 307.286 2.932 0 1 DFAF O=C(O)c1cn(C/C=C/c2ccncc2)c2c(F)cccc2c1=O 71341033 HGCSWWSNZROBDO-NSCUHMNNSA-N 324.311 2.947 0 1 DFAF COc1ccc([C@H]2CC(=O)Oc3cc(OC)cc(O)c32)cc1 13459650 GHTMZKMSGXXDAX-CYBMUJFWSA-N 300.310 2.850 0 1 DFAF biogenic NC(=O)c1ccc(NCCc2ccc(F)cc2)c2cncnc12 144516672 AGDNLBHROLOTDM-UHFFFAOYSA-N 310.332 2.522 0 1 DFAF CCCC(=O)c1c(O)cc(OC/C=C(\C)COC(C)=O)cc1O 238748802 GVAYSIWRNJOPFK-IZZDOVSWSA-N 322.357 2.969 0 1 DFAF O=C1c2ccccc2O[C@@H](c2cccc(F)c2)[C@@H]1n1cncn1 96916650 VFHOBQKPYMYQHH-WBVHZDCISA-N 309.300 2.975 0 1 DFAF COc1ccc2cc([C@@]3(O)CN4CCCC[C@H]4CO3)ccc2c1 253947804 WDIBAIKLRAYWDS-PKOBYXMFSA-N 313.397 2.878 0 1 DFAF Nc1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1C(=O)O 587248935 ZQBQMEYGFAZRCB-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)ncc2[nH]1 587961006 CZUIBTXTSMBJNK-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3cc(F)c(OC)c(F)c3)nc12 587133844 CYCWUNDAYYUYLL-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(O)cc2[nH]1 586923153 ZJRQTEVJVFCHQY-UHFFFAOYSA-N 302.355 2.729 0 1 DFAF O=C(/C=C\c1nc2ccc(C(=O)O)cc2[nH]1)Nc1ccccc1 587244537 OSVKDSYJXKZKET-HJWRWDBZSA-N 307.309 2.913 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H]2O)N1 587836117 ZNSOAIYIJHWFMP-YKHWKNEFSA-N 314.198 2.863 0 1 DFAF Cc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963230205 LXGDNCNOJMNHQD-NVXWUHKLSA-N 308.337 2.825 0 1 DFAF CC[C@]1(c2ccc3c(c2)OCCO3)NCCc2c(C)ccnc21 963074709 XUJRHIGEJJXQBF-LJQANCHMSA-N 310.397 2.961 0 1 DFAF COC(=O)[C@@H](NC(=O)c1ccc2oc(C)nc2c1)[C@H](C)C(C)C 1772625731 MEZOOBSPQZEHAQ-BMIGLBTASA-N 318.373 2.700 0 1 DFAF O=C1c2cc3c(cc2N=C2N(c4ccccc4)CC[C@@]12O)NCC3 1772638432 OAFWNKPPBGLDEY-LJQANCHMSA-N 319.364 2.522 0 1 DFAF CN1CCc2cc3c(c4c2[C@H]1N=Cc1cc(O)ccc1-4)OCO3 5966904 FHIDFFNXBQHJEV-SFHVURJKSA-N 308.337 2.707 0 1 DFAF biogenic COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(OC)c1 14811612 JOVYBWHPTQRVNZ-AWEZNQCLSA-N 300.310 2.768 0 1 DFAF endogenous,in-man CCn1nc(C)c2c1NC(=O)CN=C2c1ccccc1Cl 169335535 STNWCILMYAPNOX-UHFFFAOYSA-N 302.765 2.654 0 1 DFAF CCn1[nH]c2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23 169724403 UCBSZTBOXRRYMN-MRXNPFEDSA-N 310.401 2.571 0 1 DFAF CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)[C@H](C)N 1911577533 JEGAVJRLTKNNSD-LBPRGKRZSA-N 307.390 2.729 0 1 DFAF C=C(Br)C(=O)Nc1ccc2oc(C(=O)O)cc2c1 28530444 SSOKVHJSXMXCJE-UHFFFAOYSA-N 310.103 2.978 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356569662 PBLALJOWRGPTAX-LBPVOGOSSA-N 306.446 2.930 0 1 DFAF CCCS(=O)(=O)Nc1cccc2c1CC[C@@H]2c1ncc[nH]1 29046496 OMYKQBBXHBDIND-ZDUSSCGKSA-N 305.403 2.640 0 1 DFAF CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)[C@@H]1N2C 36387600 VREKUGICFKHXGA-GOEBONIOSA-N 324.380 2.609 0 1 DFAF Nc1nc(COC(=O)c2ccc(Br)cc2)cs1 73198940 LUVVXCOGKMRBTQ-UHFFFAOYSA-N 313.176 2.845 0 1 DFAF CCOC(=O)c1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C 43175536 RIKRXYKHWAQYAY-CQSZACIVSA-N 314.341 2.598 0 1 DFAF Cc1cn(CCCn2c(=S)[nH]c3ccsc3c2=O)cn1 138385390 LZOLEZYSUGFKLF-UHFFFAOYSA-N 306.416 2.716 0 1 DFAF CN1C(=O)CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1Cl 95565247 QEELUSNJLBZXND-AWEZNQCLSA-N 315.200 2.621 0 1 DFAF COc1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2cn1 587044203 RRWPTGZLXLDJFH-UHFFFAOYSA-N 312.354 2.678 0 1 DFAF C[C@@H]1OC(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1C 587536847 XFUJUVXXQXPKRX-FHGNATFXSA-N 300.354 2.851 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc([C@H](N)N=O)ccc2[nH]1 587929457 KBWPDDZVTBMZAO-MRXNPFEDSA-N 324.340 2.721 0 1 DFAF CO[C@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536058 RCJXOTZXJKNKET-FUHWJXTLSA-N 302.370 2.705 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)O)cc1O)O2 587404872 SNDFKOTYYOBRKX-HNNXBMFYSA-N 313.309 2.688 0 1 DFAF COC(=O)CC[C@H](N)c1nc2cccc(C(F)(F)F)c2[nH]1 587258308 GEMNGPXAXPBUGY-QMMMGPOBSA-N 301.268 2.535 0 1 DFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H]3C=C[C@H]2C3)N1 963226210 KQRXFSQAQPTENY-SYXFDHTFSA-N 306.365 2.625 0 1 DFAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccccc2)ccc1O 1772572127 MVBQXXLEHALUED-JKSUJKDBSA-N 312.365 2.975 0 1 DFAF COc1cccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)c1 1857562982 USVFQBTTXYLSEP-UHFFFAOYSA-N 320.352 2.762 0 1 DFAF O=C1C[C@@](O)(c2ccccc2)[C@H](O)c2oc3ccc(O)cc3c21 1857646779 SOFAUABQOBNYPM-QZTJIDSGSA-N 310.305 2.646 0 1 DFAF C[C@H]1C=C[C@H]2C[C@@](C)(O)C[C@@H](C)[C@H]2[C@@]1(O)C=CC=CC(=O)O 2356325203 WLEJNMDXTCOJFJ-AZRLUXNOSA-N 306.402 2.534 0 1 DFAF CCOc1cc(C)nc(N2CCN(C3CCCCC3)CC2)n1 4354121 DNPOCEKDUSEHIA-UHFFFAOYSA-N 304.438 2.638 0 3 DFAF COC(=O)N[C@H](/C=C/c1ccccc1)[C@]1(C(C)=O)CCCC1=O 7992265 YCPDOQGXBBIWPU-FXXFZUEPSA-N 315.369 2.753 0 1 DFAF O=C1O[C@@H](O)C(c2csc3ccccc23)=C1Br 28639971 IRWJYYKCNKXECE-LLVKDONJSA-N 311.156 2.883 0 1 DFAF COc1cccc(Nc2nccc(C3=CNN4C=CC=C[C@@H]34)n2)c1 28975979 RXGWJGMTIHRVSW-KRWDZBQOSA-N 319.368 2.842 0 1 DFAF C1CC[C@H]([C@]23C[C@H](C[C@@H]4CCCN[C@H]42)[C@H]2CCCCN2C3)NC1 64624148 YUKCLPPRYNXRAF-VTYCOLDWSA-N 317.521 2.761 0 1 DFAF in-vitro CO[C@H]1CC=C2CCN3CCCc4c(ccc5c4OCO5)[C@]23C1 70454483 INWABDLQHCTFEM-LIRRHRJNSA-N 313.397 2.998 0 1 DFAF biogenic,in-vitro N=C1N=C(O)/C(=C/c2c[nH]c3c(Br)cccc23)N1 84728361 LWVFMDTWYOYNOZ-WTKPLQERSA-N 305.135 2.766 0 1 DFAF C/N=c1\c(NC(=O)NCc2ccccc2)c(O)oc2ccccc12 617996151 FRJJLIMSJJALNZ-CYVLTUHYSA-N 323.352 2.991 0 1 DFAF c1cnc2[nH]c(Cn3cc(-c4cc5cccnc5[nH]4)nn3)cc2c1 653796561 AUIXWRGNKGACOG-UHFFFAOYSA-N 315.340 2.746 0 1 DFAF C[C@H](O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587827051 MZROXOLGHIOBKI-UJVNDKKSSA-N 302.187 2.718 0 1 DFAF COC(=O)c1cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2cn1 586880360 PRWZLHZGVGLBDO-SREVYHEPSA-N 323.308 2.509 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(C(F)(F)F)nc3)nc2n1 587368078 HQMSBPGABISXON-UHFFFAOYSA-N 308.219 2.517 0 1 DFAF COc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)cc(Cl)c1O 587046649 ZTJQYMAFAHPWNH-UHFFFAOYSA-N 317.732 2.696 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(C14CC(C(C)=O)(C1)C4)[C@@H](C2)C3=O 587445938 QDADQSWPWRUQJR-FFPGDZTESA-N 312.365 2.961 0 1 DFAF N[C@H](N=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134695 VQIXIKRCYSGJCM-CYBMUJFWSA-N 304.256 2.937 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccn(C(F)F)n1 963629193 AQJCJZPFAPJGGK-PSLIRLAXSA-N 323.343 2.919 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(C(F)(F)C(F)F)NCC2 962930138 KLOYPFKKJADEOX-CQSZACIVSA-N 318.314 2.650 0 1 DFAF Nc1nc(-c2ccccn2)nc(N)c1Cc1cc(F)ccc1F 116191622 DSMMVCNMITVEJR-UHFFFAOYSA-N 313.311 2.572 0 1 DFAF Cc1nc2nc(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1 1857582060 KBXVLCAVBCLNRV-UHFFFAOYSA-N 314.776 2.848 0 1 DFAF COc1c(OC)c(OC(C)=O)c2ccccc2c1OC(C)=O 29316706 FWZOAZCZNHOBPR-UHFFFAOYSA-N 304.298 2.708 0 1 DFAF N=C1NC(c2ccccc2)=C(CC(=O)O)[C@@H](c2ccccc2)N1 103262232 DTLVLIWBCBGYNG-MRXNPFEDSA-N 307.353 2.741 0 1 DFAF Cc1ccc2nc(COc3ccc(Cl)cc3)n(N)c(=O)c2c1 103187354 PPINZNDYQXEXPK-UHFFFAOYSA-N 315.760 2.651 0 1 DFAF O=C(Nc1cccc(Cl)c1)c1csc(COCCO)n1 61896224 VJAIHRMYJFEJHP-UHFFFAOYSA-N 312.778 2.558 0 3 DFAF OC[C@H]1CC[C@H](n2cnc3c(NC4CCCCC4)ccnc32)O1 27318113 AAKYHYMPGLTQDH-UKRRQHHQSA-N 316.405 2.846 0 1 DFAF COCCNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124135 BPYGGXBTIMDSGA-UHFFFAOYSA-N 309.329 2.596 0 1 DFAF O=C(O)c1cc2cc(-c3cnn(C4CCNCC4)c3)ccc2o1 71295624 ABHFIRYPSLUDGX-UHFFFAOYSA-N 311.341 2.919 0 1 DFAF CNc1nc(N2CCN3CCC[C@H]3C2)nc2ccc(Cl)cc12 40864561 LNDSWQGFZGVCHW-LBPRGKRZSA-N 317.824 2.609 0 1 DFAF NCc1cccc(COc2c(F)cc(F)cc2[C@H]2C[C@@H]2N)c1 89470059 JAJWOEGKIRBGFM-CJNGLKHVSA-N 304.340 2.817 0 1 DFAF COC(=O)c1cc(=O)c2c(OC)cc3c(c2o1)C=CC(C)(C)O3 238776852 IFYVMQPOJYOIQB-UHFFFAOYSA-N 316.309 2.772 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C[C@@H](N)[C@@H](CC(C)C)CN1CC2 90528860 HTTGVFNTQCNCHU-USXIJHARSA-N 318.461 2.996 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1ccc(F)cc1F)O2 587385326 NAKHOQMJAFHRQX-QGZVFWFLSA-N 319.307 2.708 0 1 DFAF CC(C)(C)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586930076 OMOSUIQEOOPWND-UHFFFAOYSA-N 318.402 2.503 0 1 DFAF Cc1cc(O)c(-c2ccc3c(O)nc(O)nc3n2)cc1Cl 587368186 DQGOBKVYDHPOHA-UHFFFAOYSA-N 303.705 2.770 0 1 DFAF CN(C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661390 YOQCNOUGZCYBNP-UHFFFAOYSA-N 311.316 2.732 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(OC)nccc3[nH]2)cc1 587788002 YSDMYTQQRQXMNF-QWHCGFSZSA-N 323.352 2.910 0 1 DFAF CCOc1cc(-n2c(O)ccc2OC)c(Cl)cc1C(=O)O 587942455 ZJKLIDZLPFVPCA-UHFFFAOYSA-N 311.721 2.942 0 1 DFAF O=C1COc2cc3[nH]c(CCOCc4ccccc4)nc3cc2N1 587566280 DTJYISBJUFXJGZ-UHFFFAOYSA-N 323.352 2.653 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C 13740283 VFCHNFWPAVMKTN-HZMVEIRTSA-N 302.418 2.581 0 1 DFAF CC(C)CC(=N)[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O 169685923 PUCLBXYCGPUOHC-ZDUSSCGKSA-N 313.334 2.518 0 1 DFAF Cc1cc(NC(=O)c2sc(N)c(C(N)=O)c2C)ccc1Cl 1857565788 YKMMQPYMAVPMFT-UHFFFAOYSA-N 323.805 2.952 0 1 DFAF c1ccc(N=c2[nH]c(=Nc3cn[nH]c3)[nH]c3ccccc23)cc1 1857580226 ROLXSIZRZIBXLX-UHFFFAOYSA-N 302.341 2.684 0 1 DFAF COc1ccccc1[C@@H](C)NC(=O)Cc1ccc(C(=O)O)cc1 27623428 JHRYMUAFGATHGX-GFCCVEGCSA-N 313.353 2.813 0 1 DFAF CC(=O)NCCNc1ccnc(-c2ccccc2C(F)(F)F)n1 4239266 OGVDBYBXMUTVFU-UHFFFAOYSA-N 324.306 2.710 0 1 DFAF O=C1O[C@@H](c2ccccc2)C(=O)N1CCNc1ccc(O)cc1 103210078 ISFOFTMWFRCYAH-HNNXBMFYSA-N 312.325 2.524 0 1 DFAF COc1ccc2cc([C@]3(O)CN4CCCC[C@@H]4CO3)ccc2c1 64528243 WDIBAIKLRAYWDS-MJGOQNOKSA-N 313.397 2.878 0 1 DFAF CONC(=O)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1 38691355 IMSFAUQJHWMGHJ-UHFFFAOYSA-N 317.295 2.654 0 1 DFAF C/C=C1\CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 263638565 VTVQHYQGTTVKDE-ZEAWDTEDSA-N 310.397 2.730 0 1 DFAF CCCCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12 299832534 IZOYRNZUKBFKMC-UHFFFAOYSA-N 315.333 2.685 0 1 DFAF CC(C)Oc1ccc(-c2n[nH]cc2CN(C)CCN)cc1Cl 474602513 BOGKHDNBFDMRMG-UHFFFAOYSA-N 322.840 2.908 0 1 DFAF CC(=O)O[C@@H]1C=C(C)[C@@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1 299841473 ZZBZHOQMFCQILR-DZNKZCILSA-N 308.374 2.613 0 1 DFAF COc1ccc(-c2nc3c(O)ncnc3[nH]2)c(C(F)(F)F)c1 587098029 OVZQUUGNWAOQBE-UHFFFAOYSA-N 310.235 2.753 0 1 DFAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(N)ccnc2[nH]1 586962252 CRJCQEZLGKMBQN-SECBINFHSA-N 316.390 2.588 0 1 DFAF Cn1cc(-c2[nH]c3cc(F)ccc3c2N2CCOCC2)cn1 587636340 WZNJFEIJVGNLTJ-UHFFFAOYSA-N 300.337 2.544 0 1 DFAF Cc1ccc(C)c2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586930990 YMQPFHCCLDINCU-UHFFFAOYSA-N 315.398 2.635 0 1 DFAF Cc1ccc(N)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587651724 DDNKJSLPMVSUAS-UHFFFAOYSA-N 313.744 2.629 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2c(Cl)ncnc2[nH]1 586907326 LIGZSXGXJTZKIF-ZETCQYMHSA-N 302.721 2.587 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3cncc(OC)c3[nH]2)cc1 587938687 YTPJLBZUISWHHR-QLJPJBMISA-N 313.357 2.812 0 1 DFAF COc1cncc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c12 587239239 NLCMONQTOJPAHE-UHFFFAOYSA-N 310.357 2.765 0 1 DFAF O=C(O)c1cccc2c1CCN[C@H]2c1cccc2nsnc12 963118331 BXOXFVGJFJLXGY-CQSZACIVSA-N 311.366 2.625 0 1 DFAF CN1C(=O)C[C@H]2CN[C@H](C(=O)c3ccccc3)c3cccc1c32 963035120 ZBRHABPTUGQFJA-UGSOOPFHSA-N 306.365 2.664 0 1 DFAF COC(=N)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O 13832163 NYTHOVKSAPCFGB-UHFFFAOYSA-N 322.364 2.932 0 1 DFAF CC[C@@H]1[C@@H]2CCN3CC[C@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 14824482 RLAKWLFUMAABBE-YNXJIDDESA-N 324.424 2.911 0 1 DFAF CCN(C)c1nc(N(C)C2CCN(C)CC2)nc2ccsc12 1911570440 HLRKZZQAWIENIA-UHFFFAOYSA-N 319.478 2.678 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1c(O)cccc1O)CC2=O 3645864 SAJHRQBGZMZGMA-CQSZACIVSA-N 302.282 2.519 0 1 DFAF biogenic,in-vitro CC(C)(C)[C@H]1CC[C@@H]([C@@]2(O)C(=O)Nc3ccccc32)C(=O)C1 4111752 VNXXYFWGVZJSLC-WHWRDJHUSA-N 301.386 2.858 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cc[nH]n1 1911577029 VEVLJOHPMVNAAI-HNNXBMFYSA-N 323.356 2.590 0 1 DFAF Cc1nc(NC2CCCC2)c2nnn(Cc3ccccc3)c2n1 4968039 CUEUMDLWZDNYKQ-UHFFFAOYSA-N 308.389 2.933 0 3 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccon1 1911581584 LDKIGTZKRQBWGZ-OAHLLOKOSA-N 324.340 2.855 0 1 DFAF CCC(C)(C)NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101506256 SLDMIGSIUMMIOY-PWSUYJOCSA-N 300.324 2.822 0 1 DFAF C[n+]1cn(CC(=O)CCc2ccccc2)nc1-c1ccccc1 58563962 CGABBWSLHGCJJJ-UHFFFAOYSA-N 306.389 2.577 0 1 DFAF O=c1c2ccc(Cl)cc2ncn1CCCCn1ccnc1 26381907 CJHJOEQTPUCRJK-UHFFFAOYSA-N 302.765 2.727 0 1 DFAF COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1 49037547 ULMBXLAVXIEGRS-UHFFFAOYSA-N 317.433 2.813 0 1 DFAF CC(=O)Nc1ccc2c(c1)[C@H](N1CCCCC1)[C@H](O)C(C)(C)O2 40465819 GVYJTYDVRJVKKV-IRXDYDNUSA-N 318.417 2.704 0 1 DFAF C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccccc1F 40848671 ZSRUMWXDCGNNPN-VFZGTOFNSA-N 310.394 2.635 0 1 DFAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCCCC1 82086307 ZGBYGUGLJFYRIR-UHFFFAOYSA-N 300.314 2.696 0 1 DFAF CCN(CC)C(=O)c1c(NC)c2cccnc2n2c(C)cnc12 45290643 BEAIIJQVSAJHMG-UHFFFAOYSA-N 311.389 2.715 0 1 DFAF CC(C)c1nc2nc(N3C[C@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231656 ZCNPUQGRHGPTBT-VXGBXAGGSA-N 300.406 2.924 0 1 DFAF Clc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1 143093740 UBINOAMCLUHYPL-UHFFFAOYSA-N 305.813 2.819 0 1 DFAF COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@H](C)CC[C@H](O)C1(C)C 238743094 BGEVVKDFAMDZGO-PSZVPEGOSA-N 304.386 2.964 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CCN3CCC[C@@H]31)CC2=O 587484411 OVESTPMBGZJSNT-SJLPKXTDSA-N 301.386 2.917 0 1 DFAF Nc1ccc(C(=O)CCc2nc3cccc(C(=O)O)c3[nH]2)cc1 587252362 ZAYFVSXEDASHNJ-UHFFFAOYSA-N 309.325 2.659 0 1 DFAF N[C@H](N=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586906927 BIWUUZTWSGBDFG-MRXNPFEDSA-N 322.324 2.925 0 1 DFAF COc1cc(C)ccc1OCc1nc2cccc(C(N)=O)c2[nH]1 587563744 IJDGNEWPXKGXSW-UHFFFAOYSA-N 311.341 2.558 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(-c3csc(O)n3)nc2c1 587018066 SBFARHXDESNNRQ-UHFFFAOYSA-N 309.734 2.832 0 1 DFAF NC(=O)N1CCc2sccc2[C@@H]1c1nc2cccnc2s1 962703576 DKOKBGRKPVLLAU-LLVKDONJSA-N 316.411 2.779 0 1 DFAF C[C@H]1CCc2nn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2C1 13132280 ATMGIUWACRWJMB-KNCOVGOOSA-N 303.450 2.949 0 1 DFAF Cc1ccc([S@@](=O)c2cncc3sc(C(N)=O)cc23)cc1 13862360 UDXYEVHQVWGZNF-NRFANRHFSA-N 316.407 2.870 0 1 DFAF COc1ccc([C@@H]2COc3c(C)c(O)cc(O)c3C2=O)cc1 14815041 QDPNXXWOKFBCPC-LBPRGKRZSA-N 300.310 2.774 0 1 DFAF endogenous,in-man Cc1c(CN)c2ccccc2n1Cc1ccc(C(=O)NO)cc1 201632259 OXEAXHNCFYQJFK-UHFFFAOYSA-N 309.369 2.576 0 1 DFAF OCc1ccc(-c2cnc3cnc(-c4cccnc4)cn23)cc1 1857615247 UKKHCYCVOYZQMR-UHFFFAOYSA-N 302.337 2.951 0 1 DFAF Oc1ccccc1-c1nc(N[C@@H]2CCNC2)c2ccccc2n1 59275533 XVURFLCQTYKQLW-GFCCVEGCSA-N 306.369 2.776 0 1 DFAF CCCCN1C(=O)[C@H]2CC(=O)C[C@H](C3CCCCC3)[C@@H]2C1=O 101743847 QBYGDLDPMIWZSL-PMPSAXMXSA-N 305.418 2.947 0 1 DFAF O=C(O)Cn1nnc(-c2ccccc2)c1COc1ccccc1 61908277 PCSAVEUHOKHVAA-UHFFFAOYSA-N 309.325 2.609 0 3 DFAF CCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@H](N)CO 2356727980 VKNVTBLRNBCIQW-FGTMMUONSA-N 315.498 2.895 0 1 DFAF O=C(O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1 36127017 DAWHTPGTQWULEI-UHFFFAOYSA-N 322.320 2.567 0 1 DFAF COCCCNc1cc(-c2cc(OC)ccc2OC)ncn1 82160728 HBXLOEUKYQGNJG-UHFFFAOYSA-N 303.362 2.609 0 1 DFAF COc1ccc2nnc3c(C)nc(-c4ccccc4C)n3c2n1 84711381 XLZOIIVTFPXQAK-UHFFFAOYSA-N 305.341 2.965 0 1 DFAF O=C1C[C@H](c2c[nH]nc2C(=O)O)Oc2c1ccc1c2CCCC1 587523246 HTHFXVCXLRCHPT-CQSZACIVSA-N 312.325 2.693 0 1 DFAF CCOCc1ccc(-c2nc3nc(C(=O)OC)ccc3[nH]2)o1 586903308 NYRJVIKJFVFNBG-UHFFFAOYSA-N 301.302 2.541 0 1 DFAF CCOC(=O)[C@@H]1[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587398345 FDMYLSNMKWHBSK-ILXRZTDVSA-N 317.385 2.746 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)cnn1CCF)O2 587381882 IIFGTENQPPMOMM-CQSZACIVSA-N 303.337 2.758 0 1 DFAF NC(=O)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587108149 ICGIDPDVPCDRAQ-UHFFFAOYSA-N 306.247 2.743 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(NC)nc1)CC2=O 587467454 AACQLKFBKQSLIT-MRXNPFEDSA-N 312.369 3.488 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3n[nH]c(C)c3c1)O2 587397348 ULJSZMUDFGWSKA-OAHLLOKOSA-N 308.341 2.863 0 1 DFAF CCN(Cc1cccs1)C(=O)COc1ccc(C(=O)O)cc1 1772629198 VHNXSHROENJDPZ-UHFFFAOYSA-N 319.382 2.874 0 1 DFAF COc1ccc(-c2noc(C(=O)NC3CCC3)c2[C@@H](C)O)cc1 2356373412 ZKYJFZLXHLNXCQ-SNVBAGLBSA-N 316.357 2.686 0 1 DFAF O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccco1 4101699 WNAATFHRMYRFHF-UHFFFAOYSA-N 308.337 2.629 0 3 DFAF O=C([C@H]1CC=CCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26181716 SOMUZHHFWKCPIF-WMZOPIPTSA-N 324.424 2.701 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)cc2)cc1 29129985 NCRJRWGTYNXQST-UHFFFAOYSA-N 315.380 2.984 0 1 DFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CNCCN(C)C)O2 22934160 KUROLVMGEZKCTP-SFHVURJKSA-N 306.450 2.552 0 1 DFAF O=C(NC1Cc2ccccc2C1)C(=O)c1c[nH]c2ccccc12 26386918 AIVJVDUYPUWARG-UHFFFAOYSA-N 304.349 2.634 0 1 DFAF O=C(O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356491578 LUAUXSOIIMAYIM-YLLORCDKSA-N 322.408 2.618 0 1 DFAF Oc1ccc2c(c1)CCN(CCCOc1ccccc1)C[C@@H]2O 64560874 QAIBKBYIWSEHQG-IBGZPJMESA-N 313.397 2.753 0 1 DFAF COc1cc(C2CNC(=O)NC2)ccc1O[C@H]1C[C@@H]2CC[C@H]1C2 30691745 IYJCKDCHALDPHI-FFSVYQOJSA-N 316.401 2.659 0 1 DFAF in-man COC(=O)c1cc2c(o1)CCCN1CCC3=CC[C@@H](OC)C[C@]321 14695487 DAPYBMFGKSROPI-ACJLOTCBSA-N 317.385 2.649 0 1 DFAF biogenic COc1cc2c3c(c1O)-c1c(ccc(O)c1OC)C[C@H]3NCC2 14725334 GBYFADQUKTZFEB-LLVKDONJSA-N 313.353 2.525 0 1 DFAF biogenic Oc1c(-c2nnc(Cc3ccccc3)o2)ncc2cccnc12 42889380 XSRJUIGPNSIGAA-UHFFFAOYSA-N 304.309 2.976 0 1 DFAF COc1ccc([C@]2(CCN(C)C)C=C[C@H](O)CC2)cc1OC 85953294 FSNNREMSQMHLCA-MAUKXSAKSA-N 305.418 2.604 0 1 DFAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccccc1 149950510 YEKXOGQNCKRIQI-UHFFFAOYSA-N 324.365 2.556 0 1 DFAF CCCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)OCO2 147008694 FCCQBJGDYKLQME-CYBMUJFWSA-N 321.373 2.513 0 1 DFAF CO[C@H]1O[C@@H]2CC=C3CCN(C)[C@H]3[C@@H]2c2cc3c(cc21)OCO3 238765760 KNJMSCPZQOVPLI-PILAGYSTSA-N 315.369 2.577 0 1 DFAF O=C(Cc1ccccc1)Nc1cccc2c(=O)cc(C(=O)O)oc12 96271913 CINUWZRGRGQLJV-UHFFFAOYSA-N 323.304 2.672 0 1 DFAF Cc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1 96178192 PLXQTSOSMWBNLL-UHFFFAOYSA-N 306.325 2.793 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 261102001 GOJWRHCDABBPFH-DVEYMMSASA-N 318.804 2.774 0 1 DFAF COc1ccc2c(c1)CC(=O)N2[C@H](C(=O)NC(C)(C)C)C(C)C 299865627 NZONORKONJEYQW-INIZCTEOSA-N 318.417 2.524 0 1 DFAF COc1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2n1 587125133 RFHIPURHTUARFS-UHFFFAOYSA-N 306.272 2.672 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4cc(C)ncc41)[C@@H](C2)C3=O 587436171 MVKXNTAFRBMFGD-IFXJQAMLSA-N 307.349 2.988 0 1 DFAF N=c1[nH]c2nc(Cc3c[nH]c4ccc(F)cc34)nc-2c(Cl)[nH]1 587174063 FEWRBZXWNCSFOQ-UHFFFAOYSA-N 316.727 2.582 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2n1 587132367 CVNUEEDARHOCGF-UHFFFAOYSA-N 303.268 2.998 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc(CCO)cc3[nH]2)c1Cl 587065693 XQAFGNWCCYOUEF-UHFFFAOYSA-N 306.753 2.540 0 1 DFAF Cc1cc2c(cc1F)[C@]1(CCCC[C@@H]1[C@H]1COCCN1)NCC2 962370702 DKBRJVBGSWEUOY-ATZDWAIDSA-N 318.436 2.654 0 1 DFAF Clc1cc(Cl)c2c(c1)[C@H](c1cc3n(n1)CCNC3)NCC2 963105424 JCPNIKCVNFLHQN-OAHLLOKOSA-N 323.227 2.528 0 1 DFAF CN(C)CCOc1cccc([C@@H]2NCCc3ccc(O)cc32)c1 963351197 FQLNAXNSVMGALD-IBGZPJMESA-N 312.413 2.568 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1coc(C)n1 963611212 QMBIRCRIUMDMKW-BTDLBPIBSA-N 302.374 2.798 0 1 DFAF Cc1sc2c(c1C)CCN[C@@]2(C)c1cccnc1C(=O)O 963025713 OUJPERIIPFKXIO-INIZCTEOSA-N 302.399 2.867 0 1 DFAF CC(=O)N1c2ccccc2[C@H]2[C@@H](O)[C@@H](O)C[C@H]2[C@H]1c1ccccc1 1857753217 RKVOPQGZHRFDMG-JUSBFGHESA-N 323.392 2.620 0 1 DFAF COc1cc2c[n+]3c(cc2cc1O)-c1cc2c(cc1CC3)OCO2 101622725 AVIHUDKGYRIIAM-UHFFFAOYSA-O 322.340 2.793 0 1 DFAF O=C(O)C1CCN(c2cc(C3CC3)nc(-c3ccccn3)n2)CC1 103692536 FBOFBRGLDNTUID-UHFFFAOYSA-N 324.384 2.717 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@H]2N[C@@H]1CN2CCC1CC2 27864864 RJMNODQBBOUNLZ-YLJYHZDGSA-N 321.424 2.747 0 1 DFAF C[C@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@H]2C(N)=O 26383258 RNJIKXUNSNWFNJ-SHIMKEDZSA-N 318.461 2.609 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@H](N)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 28650937 LBZLLKQCVWCJKO-JIEICEMKSA-N 303.446 2.816 0 1 DFAF Cc1cc(-c2cccc3ccccc23)n[n+](CCCC(=O)O)c1N 26497163 QFFBKFLSHAJZQA-UHFFFAOYSA-O 322.388 2.945 0 1 DFAF Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)o1 40872804 ZTAHTOOYAQNJRV-UHFFFAOYSA-N 324.319 2.559 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cncnc2[nH]1 587234895 APHHNMJKSSKUAI-GHMZBOCLSA-N 317.393 2.904 0 1 DFAF COC(=O)c1cccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887999 VUMCDHGSMQPMBN-GRYCIOLGSA-N 310.353 2.988 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(F)cncc1F)[C@@H](C2)C3=O 587427017 GDGNBVCDMPMADG-XXFAHNHDSA-N 303.264 2.857 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(C)c2[nH]1 587232511 YEDFQTQJPGSTFD-UONOGXRCSA-N 315.417 2.908 0 1 DFAF c1cncc(-c2noc(SCc3nc4cnccc4[nH]3)n2)c1 586966624 GONNRJHHUHSOMS-UHFFFAOYSA-N 310.342 2.695 0 1 DFAF Cc1ncsc1CCc1nc2cc(F)cc(C(=O)O)c2[nH]1 587028330 RUHSIRCZVAKOTF-UHFFFAOYSA-N 305.334 2.950 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn[nH]c2)N1 587789922 BWQGWZYISMUWLD-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF NC(=O)C1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587507935 DLVCZNIUZSSBAP-UHFFFAOYSA-N 313.397 2.945 0 1 DFAF COc1cc2c3c(c1)O[C@H](CC1CCN(C)CC1)[C@@H](C2)C3=O 587439945 XSERNVCDQJRENL-HUUCEWRRSA-N 301.386 2.543 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc(N)nc1Cl)O2 587413905 RBHLDIDAGWQPTA-SECBINFHSA-N 309.778 2.976 0 1 DFAF Nc1cncc(-c2nc3ccc(Br)c(O)c3[nH]2)c1 587254494 RGXGSEIYWWGEGU-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF COc1cc(C)c([C@H]2NCCc3nc4ccccn4c32)cc1OC 962983231 BHQTZZKPMIIJQC-GOSISDBHSA-N 323.396 2.895 0 1 DFAF CC(=O)N1CCc2[nH]nc(Nc3cccc(OC(F)F)c3)c2C1 1772571244 LGSNHFDNKYQHEI-UHFFFAOYSA-N 322.315 2.659 0 1 DFAF COc1cccc2c1O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 5719705 KWTRAYHFLDVWII-SFHVURJKSA-N 309.321 2.919 0 1 DFAF O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCCN2)no1 1857567956 ZUGWQXYWMWKUNR-ZDUSSCGKSA-N 317.345 2.554 0 1 DFAF CN(C(=O)[C@@H](N)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1 1656890 WTLHJSNHSYNTKJ-KURKYZTESA-N 315.461 2.552 0 1 DFAF CCN1CCC(c2nn(C)c3[nH]c(=O)c4ccccc4c23)CC1 3820531 BHBMWGCVSKOSHS-UHFFFAOYSA-N 310.401 2.614 0 1 DFAF Cn1c(C(=O)NCCCN2CCCCC2)cc2sccc21 4035647 SRWKAPNRLFVWPF-UHFFFAOYSA-N 305.447 2.846 0 3 DFAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)N4CCCCC4)cc3c21 28901858 DEXVRLPLUSQKEM-LLVKDONJSA-N 311.385 2.641 0 1 DFAF CCOC(=O)c1c(O)c(=O)[nH]c2cc(Cl)c(Cl)cc12 27557330 URFWSOAKWWAHNL-UHFFFAOYSA-N 302.113 2.717 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@H]2N[C@H]1CN2CCC1CC2 27864858 RJMNODQBBOUNLZ-FXAWDEMLSA-N 321.424 2.747 0 1 DFAF O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(n2cccn2)CC1 43118416 PGDZKICIZRFRTP-DLBZAZTESA-N 310.401 2.786 0 1 DFAF Cc1ccc(Oc2ccc3c(c2)CCc2nncc(=O)n2-3)cc1 40406936 OOUGAPKQQVJEKO-UHFFFAOYSA-N 305.337 2.827 0 1 DFAF CCOC(=O)C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1 84712742 OMPMARCYGQIESB-UHFFFAOYSA-N 322.364 2.963 0 1 DFAF Cc1noc(C)c1-c1cncc([C@@H]2CCCN2Cc2cc[nH]n2)n1 257335991 YMRSACWINGSORB-INIZCTEOSA-N 324.388 2.809 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC(=O)[C@@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 263591544 PBLALJOWRGPTAX-YZYTXCSYSA-N 306.446 2.930 0 3 DFAF C[C@H](CCC(=O)O)Cc1nc2c(Br)ccnc2[nH]1 587961277 QYILDVURBONHSH-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)n[nH]1)[C@@H](C2)C3=O 587424171 XWCREDVNKJRXFU-RTHLEPHNSA-N 324.258 2.926 0 1 DFAF COc1cncc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587216767 LMFNWTIVYHERFF-CQSZACIVSA-N 324.384 2.695 0 1 DFAF Cc1cncc2nc(CSc3ncccc3C(=O)O)[nH]c12 586967571 BCXDKMZFHYYABH-UHFFFAOYSA-N 300.343 2.652 0 1 DFAF Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)Nc2c(F)ccc(F)c21 962296309 FYPLHTZDEYZABJ-QGZVFWFLSA-N 318.298 2.754 0 1 DFAF NC(=O)c1c(F)ccc(OC[C@H]2CCc3ccccc3O2)c1F 1772657232 IXPAXJHBJOPCMU-LLVKDONJSA-N 319.307 2.836 0 1 DFAF OCc1cccc2c1[C@H](O)[C@H]1c3[nH]c4ccccc4c3CCN1C2 2356284293 VOALECCIPHZJPR-UXHICEINSA-N 320.392 2.807 0 1 DFAF Cc1ccc(CN2c3ccccc3C(O)=NS2(=O)=O)cc1 27761885 XTBKYBGWZOXGNK-UHFFFAOYSA-N 302.355 2.565 0 1 DFAF C[C@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@]12C 2356577944 XXXYFJHOHABNOX-MSGZUBATSA-N 304.434 2.734 0 1 DFAF CCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1 73198949 LLWYMUCXJLERBA-RZNTYIFUSA-N 320.414 2.556 0 1 DFAF O=C1CS(=O)(=O)[C@H](c2ccccc2)N1c1ccc(Cl)cc1 95784986 SNDKLBMNMJBOMT-OAHLLOKOSA-N 321.785 2.800 0 1 DFAF Cc1cccc(NC(=O)c2nn(C)c(-c3ccncc3)c2C)n1 95603652 SHFFOVLMRJGETL-UHFFFAOYSA-N 307.357 2.746 0 1 DFAF CC(=O)O[C@H]1c2c(C)coc2C(=O)[C@H]2[C@H](O)CC[C@@H](C)[C@]12C 238743798 IOHOQAZXFQHSCD-LOVHCCJSSA-N 306.358 2.802 0 1 DFAF Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1 95921280 RDUXJEGWTNOYDA-UHFFFAOYSA-N 324.359 2.770 0 1 DFAF in-vitro CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c(O)c1 95580365 XUPBFWCIOWFXLP-UHFFFAOYSA-N 311.334 2.533 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H](CO)[C@H](C)CC 299885071 UXJIXVLFHHVKEO-KEYYUXOJSA-N 312.454 2.873 0 1 DFAF CCCOC(=O)CCC[C@@H]1NC[C@H]2CCCN3CCC[C@H]1[C@H]23 473087923 MJGNOJKRMOHIJB-CBZIJGRNSA-N 308.466 2.572 0 1 DFAF O=c1[nH]c(Oc2cnn(C3CCCCC3)c2)nc2cnccc12 653699239 KFKQHVCVCZVHTB-UHFFFAOYSA-N 311.345 2.812 0 1 DFAF COc1ccc(C=O)c2cc(-c3nc4c(O)nccc4[nH]3)oc12 586903698 LONUJLJNCFOTCS-UHFFFAOYSA-N 309.281 2.898 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(O)ccc31)O2 587394229 FATLDOBDEVYMGI-SFHVURJKSA-N 310.353 2.875 0 1 DFAF O=C(O)C[C@]1(c2ccc(F)cc2)[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 169373574 KOZSZPHYRMXVGE-BOFVLBKASA-N 304.361 2.965 0 1 DFAF Cn1nc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2F)n1 1857743838 YRYZSKXMFTVMMX-UHFFFAOYSA-N 312.304 2.579 0 1 DFAF C[C@@H](C(=O)N[C@H]1CCc2ccccc21)n1nc2ccccc2n1 6746909 YPWAGZGKAIKRLL-WFASDCNBSA-N 306.369 2.796 0 1 DFAF C[C@@H]1SCCO[C@]1(Cn1cncn1)c1ccc(F)cc1F 26468079 YEBFBMVIHPZFLE-HZMBPMFUSA-N 311.357 2.604 0 1 DFAF CN(C)CCNC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21 28241107 CCJCVFDNMOHXKD-FYWRMAATSA-N 319.408 2.697 0 1 DFAF CCC(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 28396439 XPNRCUTUVXRSRV-PCGIRMHASA-N 323.345 2.692 0 1 DFAF COc1ccc([C@H]2C[C@H](O)c3c(O)cc(OC)cc3O2)cc1 2356589604 LEJOTQCXYGTEDX-LSDHHAIUSA-N 302.326 2.967 0 1 DFAF C[C@@H]1C[C@@](C)(O)Cc2ccc(CO)c(C=CC=CC(=O)O)c21 2356711411 YCMUDCYIDCEIAJ-KZULUSFZSA-N 302.370 2.634 0 1 DFAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1CC[C@@H]2O 238734540 IXECWNGCZFMRBF-KJORRYHKSA-N 306.446 2.930 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 254096521 UXTGTYSFGWRVQF-MFWUIAQJSA-N 308.462 2.722 0 3 DFAF CN(C)C(=O)Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587196589 AECRVULHGONAIZ-UHFFFAOYSA-N 305.687 2.866 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C=O)ccc1O)[C@@H](C2)C3=O 587449232 IQBDMBQRXCMUPK-UGSOOPFHSA-N 310.305 2.702 0 1 DFAF CC[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587829622 RNDKABYNYAJQPY-WPPNPWJKSA-N 316.170 2.812 0 1 DFAF C[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)N(C)C 587191506 LZXDYNNSTFRHAZ-ZCFIWIBFSA-N 317.618 2.866 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587131004 VIWOWPMHKSOGPN-UHFFFAOYSA-N 303.268 2.930 0 1 DFAF COC(=O)c1ccnc2[nH]c(/C=C/c3ccccc3C(=O)O)nc12 586881243 VBSOROMYWZXSKS-VOTSOKGWSA-N 323.308 2.613 0 1 DFAF Oc1ccc2scc(-c3nc4c(O)nc(S)nc4[nH]3)c2c1 587032359 UJJPTUBIGNKIFO-UHFFFAOYSA-N 316.367 2.935 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3cc(N)c(N)cc3[nH]2)c1C 587239858 YXCIVLRNVSVXMA-UHFFFAOYSA-N 309.373 2.525 0 1 DFAF COC1=C[C@]2(C[C@@H](C(=O)O)C1)NCCc1c2sc(C)c1C 963014016 SPKVPJWLCVSNCW-ZBEGNZNMSA-N 307.415 2.731 0 1 DFAF Cc1ccnc2c1CCN[C@@H]2c1ccc(Br)c(N)c1 963066217 FWOUDQYTVQYJKX-CQSZACIVSA-N 318.218 2.970 0 1 DFAF CCOC(=O)CCCn1c2c(c3ccccc31)C(=O)NCCC2 1772593546 QIBRRTAITYHQCW-UHFFFAOYSA-N 314.385 2.661 0 1 DFAF COc1cc2c(cc1OC)[C@@]13C=C[C@@H](OC)C[C@@H]1N(CC3)C2 14587205 WFMPBYKDVOTCEI-BVGQSLNGSA-N 301.386 2.504 0 1 DFAF biogenic,in-vitro COc1ccc(Cl)c2c1CC[C@H]([C@H](C)N1CCOCC1)C2=O 169319358 JCZNAWUOQGPAIU-NWDGAFQWSA-N 323.820 2.814 0 1 DFAF CCC(=O)c1nnc2cc(-c3ccc(OC)cc3)nn2c1CC 169347824 GTYYRTWSCPYNNJ-UHFFFAOYSA-N 310.357 2.955 0 1 DFAF C[C@@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 169698787 OMGSNJPCQBNRPB-NYTXWWLZSA-N 307.438 2.863 0 1 DFAF c1n[nH]c(-c2ccc3[nH]nc(-c4ccc5c(c4)OCCO5)c3c2)n1 164797897 YGHHYRNSACUHJX-UHFFFAOYSA-N 319.324 2.786 0 1 DFAF O[C@H]1CCN(c2ccc3ncc(-c4cc5ccccc5o4)n3n2)C1 205262689 WKXBVMFSPVTVCX-ZDUSSCGKSA-N 320.352 2.714 0 1 DFAF COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC 1019667 FTNQVLZYOOGFMI-UHFFFAOYSA-N 311.337 2.826 0 3 DFAF CC(C)NC(=O)N1C[C@@H]2[C@@H](c3ccccc3)[C@H](C1)N2CC1CC1 100087365 JGVQIMKIPZQLQX-BCDXTJNWSA-N 313.445 2.667 0 1 DFAF O=S(=O)(Nc1ccc2cccnc2c1O)c1ccccc1 66111847 YRWQAAZJYBIVRM-UHFFFAOYSA-N 300.339 2.741 0 1 DFAF CC1(C)[C@H]2CC[C@@]34CC[C@H](C[C@H]3[C@@]2(C)CC[C@H]1O)[C@H](O)C4=O 2356596851 QSZGCWBXURYWIN-ZSYNZZGYSA-N 306.446 2.930 0 1 DFAF C[C@@H](O)CCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c(O)c2CO1 2356647916 ZEGJDKBUPYCRTG-ZYHUDNBSSA-N 324.373 2.569 0 1 DFAF COc1ccc([C@H](O)c2nc(-c3cnn(C)c3)cs2)cc1 61926442 GBWUWOSZVKRKPB-AWEZNQCLSA-N 301.371 2.634 0 3 DFAF COC(=O)c1ccccc1NC(=O)c1ccccc1NC(C)=O 5378663 RBPGYIZQWGMECY-UHFFFAOYSA-N 312.325 2.684 0 1 DFAF biogenic COc1c(-c2cccc(O)c2)oc2cc(O)cc(O)c2c1=O 14757025 GXOGRBAJUMLKCZ-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic CC(C)(O)[C@H]1Cc2c(c(C=O)cc3c2[nH]c2cc(O)ccc23)O1 15222069 DHBHSDUKZBZOGA-OAHLLOKOSA-N 311.337 2.914 0 1 DFAF biogenic O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@@H](CO)C1 82081327 MBTAQHFRGNQVJO-GFCCVEGCSA-N 317.414 2.731 0 1 DFAF Cc1c(-c2ccncc2)ccc2c(NC(C)C)c(C(N)=O)nnc12 95590920 MUYJSTCODAMPRU-UHFFFAOYSA-N 321.384 2.919 0 1 DFAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C 96923244 SVUCVTQMJOSTKG-YZEYTEDMSA-N 316.441 2.962 0 1 DFAF COCCc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1 618010006 NODOPLNFTSNEPR-UHFFFAOYSA-N 310.357 2.586 0 1 DFAF CO[C@H](C)COC1CCC(c2nc3c(N)ccnc3[nH]2)CC1 587951587 HLMLRQBTQYNSMU-VOMCLLRMSA-N 304.394 2.618 0 1 DFAF Cn1cc(-c2[nH]c3cccc(F)c3c2N2CCOCC2)cn1 587636343 XBNYSRBWRVRHQB-UHFFFAOYSA-N 300.337 2.544 0 1 DFAF COc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587651702 COJRIXDOPWZGSQ-UHFFFAOYSA-N 314.728 2.747 0 1 DFAF COC(=O)c1cc(Cl)c2nc(/C=C/C=C\C(=O)O)[nH]c2c1 587965394 LLXMNPFMJLODCO-HZDAAVBUSA-N 306.705 2.657 0 1 DFAF CCOC(=O)c1ccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2c1 587962354 HXRZVMWORPZODJ-WDEREUQCSA-N 300.358 2.897 0 1 DFAF O=C(O)c1cc(Br)cc2nc(C3=COCC3)[nH]c12 586913111 MREAORBDQALBPI-UHFFFAOYSA-N 309.119 2.785 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(F)cc2[nH]1 586962026 NPQSEGBKOSJKBX-ZCFIWIBFSA-N 305.338 2.633 0 1 DFAF CC[C@@]1(COC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760460 FALNRGCXQAIGNM-JSGCOSHPSA-N 301.308 2.584 0 1 DFAF O=C(O)CCc1nc2ccccc2nc1OCc1ccccn1 1772588157 TXJSUZJFIYIMRT-UHFFFAOYSA-N 309.325 2.621 0 1 DFAF COc1cc2ncc(N[C@H]3CC[C@@H](O)[C@H](C)C3)nc2cc1OC 13538854 ZIKJGFZRXYVGMK-UHIISALHSA-N 317.389 2.608 0 1 DFAF CC(C)CCNC(=O)CCc1nnc(COc2ccccc2)o1 13594463 BSOFENHUKCEXGW-UHFFFAOYSA-N 317.389 2.744 0 3 DFAF CC(=O)/N=c1\sccn1C[C@H](O)c1ccc2ccccc2c1 169314202 IXZXHPLNUATHNI-QCPHZMBFSA-N 312.394 2.884 0 1 DFAF CC(=O)c1c([S@@](C)=O)nc2ccc(C(F)(F)F)cc2c1O 1857746851 CMRHSKKFKYAGMT-OAQYLSRUSA-N 317.288 2.899 0 1 DFAF C[C@@H](C(=O)Nc1cccnc1)[C@H]1Sc2ccccc2NC1=O 386714 PJBJAPUBMBSHQR-QMTHXVAHSA-N 313.382 2.769 0 3 DFAF CC(C)[C@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1 26007214 NNKPYLLWOOXAAS-HUUCEWRRSA-N 307.781 2.856 0 1 DFAF Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1 62260314 DTUMIKLOEHJGJT-UHFFFAOYSA-N 319.372 2.838 0 1 DFAF Cc1ccc(O)c(C(=O)N[C@H]2CCN3[C@H](C)CCC[C@@H]3C2)c1 26284436 CADVWPHHYGYJCF-QLFBSQMISA-N 302.418 2.836 0 1 DFAF CCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)[C@H](CC)OCOC 2356700286 GQEOYJDEOYPIFQ-ATVPRXPUSA-N 302.411 2.911 0 1 DFAF Cc1cccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@H]3C2)c1 74378204 RGMBOVUKIQNMCY-DLBZAZTESA-N 306.365 2.870 0 3 DFAF On1cc(C2CCNCC2)c(-c2cnc(-c3ccccc3)[nH]2)n1 96910961 FOOVFCLLKVNCPB-UHFFFAOYSA-N 309.373 2.645 0 1 DFAF COc1cc2c(cc1O)[C@H]1c3cc4c(cc3C[C@@H]2N1C)OCO4 238762850 SAGDJEBUJOIANS-SCLBCKFNSA-N 311.337 2.762 0 1 DFAF C[C@]1(c2cc(CO)on2)CC(=O)c2ccc3c(c2O1)CCCC3 587523893 IHKVDVQWQZDLLZ-GOSISDBHSA-N 313.353 2.926 0 1 DFAF O=C1COc2cc3[nH]c(C4(c5ccc(O)cc5)CC4)nc3cc2N1 586898802 PIPQBNDOYYUWBY-UHFFFAOYSA-N 321.336 2.679 0 1 DFAF COC(=O)c1ccc2nc(CCOCc3ccccc3)[nH]c2n1 587566277 DQNSCSRZCWJXTK-UHFFFAOYSA-N 311.341 2.504 0 1 DFAF COC(=O)C[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587399060 IFIOQQBNRONBMQ-GTNSWQLSSA-N 303.358 2.644 0 1 DFAF O=C(c1cc(C2CC2)on1)n1ncc2ccc(Cl)cc2c1=O 587652309 OTEYXGXGNTYHQR-UHFFFAOYSA-N 315.716 2.604 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc([C@@H](C)O)s1)O2 587415107 WXKBOUMALMBCJG-PELKAZGASA-N 304.371 2.794 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)c2ccc(C)cc21 587398378 FVVVPLPJPQCHCG-LJQANCHMSA-N 322.364 2.723 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(O)ccc3c1OCO3)O2 587408705 NUXVUOXNQKHGES-CQSZACIVSA-N 313.309 2.718 0 1 DFAF C[C@H]1C(=O)[C@]2(C=CN1C)NCCc1c(Cl)cc(Cl)cc12 963111763 SBWWKENHRXNZAK-BJOHPYRUSA-N 311.212 2.751 0 1 DFAF CC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]2C(C)=NN=C2C[C@@]1(C)O 13144185 OATADCACUCTNIL-WCXIOVBPSA-N 302.349 2.716 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(OC)s1 169358457 CPVVACBPWSHEPT-GCHUCWJLSA-N 319.426 2.796 0 1 DFAF NCc1cc(=O)c2cccc(OCCOc3ccccc3)c2o1 1857560485 VGMPBNFOFVQPAI-UHFFFAOYSA-N 311.337 2.710 0 1 DFAF Cc1cc(OC[C@@H]2CCO2)cc(C(=O)Nc2nc(C)cs2)n1 1857620772 BDYJCHZQOQJZMD-NSHDSACASA-N 319.386 2.575 0 1 DFAF CCCCN=c1[nH]c(=N)[nH]c2cccc(OCc3ccccn3)c12 1857756602 XGOLOCRNSWYSTK-UHFFFAOYSA-N 323.400 2.650 0 1 DFAF CCOC(=O)c1c(O)c2cc(F)c(F)cc2n2nc(C)cc12 2459132 QLGUEBBUUFKUFZ-UHFFFAOYSA-N 306.268 2.956 0 1 DFAF N=C(N)SCCCOc1oc(=O)c2ccccc2c1Cl 3799129 VXPOUGHFNCJLNP-UHFFFAOYSA-N 312.778 2.842 0 1 DFAF C[C@@H]1C[C@H](CCCCN2CCC[C@@H]2[C@H]2C[C@@H](C)C(=O)O2)OC1=O 2356447546 VOZGUTOOTJYSLX-IBEHDNSVSA-N 323.433 2.524 0 1 DFAF CC(C)n1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21 64516821 ZGBQFYGLPMXTSZ-UHFFFAOYSA-N 319.372 2.787 0 1 DFAF CCCC(=O)Nc1ccc(-c2cc(C(=O)OCC)n[nH]2)cc1 72123601 KVNCQLDZJOIDFA-UHFFFAOYSA-N 301.346 2.992 0 1 DFAF COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@H](C)CC[C@@H](O)C1(C)C 15216182 BGEVVKDFAMDZGO-MZKGEVEHSA-N 304.386 2.964 0 1 DFAF biogenic COc1cc(O)c(OC)c2c1[C@@H]1COc3cc(O)ccc3[C@@H]1O2 14763531 ANISVKAXQQBELV-BONVTDFDSA-N 316.309 2.725 0 1 DFAF biogenic NC(=O)c1cc2c(-c3cncc(-c4cccnc4)c3)n[nH]c2s1 43020552 CTYCWWILDLCZBZ-UHFFFAOYSA-N 321.365 2.847 0 1 DFAF COc1ccc(C2=NN(C)C(=O)c3ccccc3C2)cc1OC 95554965 RNBQRHQRYHDUDD-UHFFFAOYSA-N 310.353 2.736 0 1 DFAF Nc1ncnc2[nH]c(-c3cccnc3NCc3ccccc3)nc12 587230736 YJCXSZCYMXOSRB-UHFFFAOYSA-N 317.356 2.609 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(F)cnc2[nH]1 587052230 LEFWDROTWBVBDX-SNVBAGLBSA-N 306.728 2.699 0 1 DFAF Nc1nccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120716 UGFKFZMREIFHJW-UHFFFAOYSA-N 318.262 3.102 0 1 DFAF COC(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782243 JZWPRHWYPOFFBM-UHFFFAOYSA-N 324.336 2.635 0 1 DFAF COc1ccc(C=O)c2cc(-c3nc4nccc(N)c4[nH]3)oc12 586904129 QFSVLJAIHRDUHO-UHFFFAOYSA-N 308.297 2.774 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=CO[C@H](CC)C1=O)CC2=O 587479596 INYURTMPXWORFN-CRAIPNDOSA-N 316.353 2.940 0 1 DFAF COc1cc2nc(C(C)(C)SCC(=O)O)[nH]c2cc1OC 586958478 DOLDINZHHCZUOR-UHFFFAOYSA-N 310.375 2.633 0 1 DFAF CC(C)Oc1ncccc1[C@@]1(C)NCCc2nc3ccccn3c21 962983107 ANIBJZFRLKKOQT-LJQANCHMSA-N 322.412 2.926 0 1 DFAF CCOC(=O)[C@H](C)NC(=O)c1cc2cc(OC)ccc2s1 1772637178 BSYJFEOIPMQRIB-VIFPVBQESA-N 307.371 2.591 0 1 DFAF CCN(CC)c1nc(N)nc2ncc(-c3ccc(OC)cc3)nc12 13474473 OTTKVYUOUDNDBX-UHFFFAOYSA-N 324.388 2.524 0 1 DFAF O=c1c2ccccc2c(C2CCCC2)nn1CCn1ccnc1 13600470 VKZPVCYMUPNXPK-UHFFFAOYSA-N 308.385 2.951 0 1 DFAF O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1CN1CCCC1 13861042 XJROJAHLFHCPAF-QGZVFWFLSA-N 304.409 2.845 0 1 DFAF CC(C)[C@H](CO)NCc1cccc(OCc2ccccc2)n1 204409611 OWDQCNLYHLRRSR-KRWDZBQOSA-N 300.402 2.767 0 1 DFAF Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1 1332036 ANDWDBBSDJPBJE-UHFFFAOYSA-N 312.348 2.680 0 3 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncco3)nc21 6385176 ZQSLENRLXSUOFJ-UHFFFAOYSA-N 321.340 2.880 0 1 DFAF O=Cc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO)cc1 7992140 PCWIBNQXCAFCDB-OTWHNJEPSA-N 310.349 2.935 0 1 DFAF CN(C)c1ccc(-c2nc3c(s2)[C@H](O)CCC3)c(CO)c1 53243687 GDRATDWUBJGNNJ-CQSZACIVSA-N 304.415 2.738 0 1 DFAF CN1[C@H](CCCCCC(=O)O)C[C@H](O)[C@H]1Cc1ccccc1 2356797930 OPWWWRSNMOKTDE-ZACQAIPSSA-N 305.418 2.698 0 1 DFAF Cc1ccc2cccc(O)c2c1CC[C@H]1C[C@H](O)CC(=O)O1 14711426 WPIRBMJVHYVQRJ-KBPBESRZSA-N 300.354 2.853 0 1 DFAF biogenic COc1cc(-c2cc(=O)c3cc(O)ccc3o2)cc(OC)c1O 40950617 VOOGUFRBMIWKBC-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=c1c2ccc(O)cc2nc2n1CCc1c-2[nH]c2ccccc12 45299954 HZSWRGHOTULQJO-UHFFFAOYSA-N 303.321 2.807 0 1 DFAF CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1 95602820 INXKKZAEXZKHNZ-SFHVURJKSA-N 308.385 2.656 0 1 DFAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(Cl)cc1 587368362 HYNZMBTXXWMHQC-UHFFFAOYSA-N 301.733 2.989 0 1 DFAF O[C@@H]1C[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)c2ccccc21 586900441 CBPMVDVVAQFREX-SWLSCSKDSA-N 308.337 2.903 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(Cc1ccc(F)cc1)O2 587386556 ZRLDPGRFMUEHPG-SFHVURJKSA-N 315.344 2.655 0 1 DFAF CO[C@@H]1C[C@@H](c2ccccc2)Cc2cc3c(O)nc(O)nc3nc21 587560975 IXWVRDNJNZXAEI-SMDDNHRTSA-N 323.352 2.854 0 1 DFAF NC(=O)COc1ccccc1-c1cc2c3c(cccc3n1)CC2 587210790 HZKWWPMBWKGICU-UHFFFAOYSA-N 304.349 2.865 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(O)ccc1OC)[C@@H](C2)C3=O 587444709 TYLVNDZFOZUADO-UGSOOPFHSA-N 312.321 2.898 0 1 DFAF Cc1cc([C@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1 150004461 MBUMJWNHWGAIBT-CQSZACIVSA-N 304.781 2.843 0 1 DFAF C[C@@H]1CC[C@H]2CN/C(=C\[N+](=O)[O-])N(Cc3ccc(Cl)nc3)[C@H]21 169318956 KBVJIUIXNDGSBY-MXKLLGRNSA-N 322.796 2.631 0 1 DFAF N=c1nc(-c2ccc3c(=Nc4ccccc4)[nH][nH]c3c2)cc[nH]1 1911575523 WVGXITCPNFPZFD-UHFFFAOYSA-N 302.341 2.598 0 1 DFAF O=C(CN1C[C@H](c2ccccc2)CC1=O)Nc1ccc(F)cc1 4924364 PTNOWUHEPVATLT-CQSZACIVSA-N 312.344 2.780 0 3 DFAF COc1ccccc1C(=O)Nc1c(O)oc2ccccc2c1=O 103568014 LWEOWNRRMYRESD-UHFFFAOYSA-N 311.293 2.760 0 1 DFAF CC1=Nc2ccccc2/C1=C/NNS(=O)(=O)c1ccccc1 103919661 OXRHXHWGDYIWFO-RVDMUPIBSA-N 313.382 2.617 0 3 DFAF C[C@@H](Oc1cccc2nc(N)nc(N)c12)c1ccc2c(c1)OCO2 28971589 WZIVHCKSJBZIMF-SECBINFHSA-N 324.340 2.663 0 1 DFAF C[C@@H]1CC(=O)N1[C@@H](C(=O)NCc1ccccc1)c1ccccc1 28523939 QJLVKYMAPHXQMJ-RDTXWAMCSA-N 308.381 2.665 0 1 DFAF C[C@@H]1CC[C@@H]2[C@H](C)C[C@@H]3[C@@H]4C(C)(C)OC(=O)[C@@]4(C)C(=O)[C@]32C1=O 15150358 LUSIDMIZRMEVBC-ZWKQJDOESA-N 318.413 2.785 0 1 DFAF biogenic CC(C)c1cc([C@](O)(C(N)=O)C(F)(F)F)cc(C(C)C)c1O 45356681 SIATWMLBRMDIIG-AWEZNQCLSA-N 319.323 2.874 0 1 DFAF COc1ccccc1CNCCCNC(=O)Nc1ccccc1 95578467 BZNFMZIKGTUPHG-UHFFFAOYSA-N 313.401 2.997 0 1 DFAF COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)C[C@@H](O)[C@H]12 238778815 WORKJXCCTVWOQJ-UIFYRBHJSA-N 302.414 2.883 0 1 DFAF Nc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2cn1 587005645 OEZDSSMUXQHJCE-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccnc(OC)c1)[C@@H](C2)C3=O 587436061 MWHSIPLYCCLKIW-SCLBCKFNSA-N 311.337 2.762 0 1 DFAF Nc1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1CC(=O)O 587250244 RAHFXVBQPFRFSY-UHFFFAOYSA-N 303.268 2.717 0 1 DFAF CCOc1n[nH]c(-c2nc3cccc(C(=O)O)c3[nH]2)c1Cl 587065046 KROJHSZCWAYTSP-UHFFFAOYSA-N 306.709 2.703 0 1 DFAF CCn1nccc1C(=O)c1c(C(=O)OC)[nH]c2cccc(F)c12 587636035 PBNQRJMYZPLXLG-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF Fc1ccc(-c2cn(-c3ccc([C@H]4CNCCO4)cc3)nn2)cc1 205122401 LDTOYTSMHSLKNJ-GOSISDBHSA-N 324.359 2.734 0 1 DFAF CCCCCCn1c(O)nc2ccc(NC(C)=O)cc2c1=O 1857584042 FVILCDSWGALVES-UHFFFAOYSA-N 303.362 2.641 0 1 DFAF O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O 10700 UXQLQLPOBVXSHN-UHFFFAOYSA-N 320.295 2.523 0 1 DFAF CC(C)NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 427334 YCLMRRLVPMMLLA-UHFFFAOYSA-N 315.398 2.917 0 1 DFAF O=c1oc2ccccc2n1CCCn1c(=O)oc2ccccc21 1652397 YFNAMDVTSIEUCU-UHFFFAOYSA-N 310.309 2.593 0 1 DFAF CC(C)OC(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1 101644975 IVNFNTJXCHEETK-UHFFFAOYSA-N 320.349 2.641 0 1 DFAF COc1ccc(-n2[nH]c(C)c3nc(-c4cc(C)nn4C)nc2-3)cc1 103526562 UKCYTSLBIYZJPC-UHFFFAOYSA-N 322.372 2.726 0 1 DFAF c1c(OCCCN2CCCCC2)noc1CN1CCCCC1 35964654 GDHUWQJSEJKYAN-UHFFFAOYSA-N 307.438 2.915 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1cccc(O)c1OC)CC2=O 14728040 SFYHUOCTRYJKKC-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF biogenic CC(C)CCN1C(=O)c2ccccc2[C@@H]1c1nnnn1C(C)C 95602049 IPOFSQZGBPCVGI-OAHLLOKOSA-N 313.405 2.845 0 3 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CO[C@@H](C1)O2 587489805 VZHZJXPUEJJXKX-FGDXXIHYSA-N 304.342 2.584 0 1 DFAF CC[C@@]1(c2c[nH]c(C(=O)O)c2)CC(=O)c2cc(C)cc(N)c2O1 587396341 JHEURYQRLDPHIF-KRWDZBQOSA-N 314.341 2.874 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587234136 BYLALIXNJUHJQE-WDSKDSINSA-N 301.243 2.570 0 1 DFAF CCn1cc(Br)c(Cc2nc3cc(C)cnc3[nH]2)n1 587000816 RMPFWMNASROLSG-UHFFFAOYSA-N 320.194 2.836 0 1 DFAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cncnc2[nH]1 587080029 MQTJMIGSHYNZHL-LLVKDONJSA-N 312.764 2.730 0 1 DFAF C[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350657 HYQWEDVDCNMWEJ-PBHICJAKSA-N 316.284 2.734 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(N)ccnc2[nH]1 586917019 QSZNLBMJCZKMJJ-SGTLLEGYSA-N 322.368 2.757 0 1 DFAF Cc1c(O)ccc2c1C1(CCC3(CC3)CC1)N[C@H](C(=O)O)C2 963547997 CZZUJRCMMRPMNN-ZDUSSCGKSA-N 301.386 2.849 0 1 DFAF CN1C(=O)S/C(=C\c2ccc(O)cc2Br)C1=O 1857582110 SHZALFBXNHMANX-WTKPLQERSA-N 314.160 2.821 0 1 DFAF CCOC(=O)CCCOc1cc(C(N)=O)cc2ccccc12 1772618029 WEQABXWZNYHDKJ-UHFFFAOYSA-N 301.342 2.661 0 1 DFAF CCc1cc(CCc2cc(CC)c(C)[nH]c2=O)c(=O)[nH]c1C 5886988 ASMWSNGCDNYHLQ-UHFFFAOYSA-N 300.402 2.590 0 1 DFAF COc1cc(OC)c2c(c1)OC[C@@H](Cc1ccc(O)cc1)C2=O 13327507 SGHKZWOCDRSAAC-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF biogenic CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)N1 14680622 DPSQDOCBOUVEOW-RCCFBDPRSA-N 313.482 2.950 0 1 DFAF biogenic,in-vitro CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 14967443 UZEDXSRWQFXBPE-UHFFFAOYSA-N 315.402 2.845 0 1 DFAF COC(=O)c1ccc(COCc2ccc(C(=O)OC)cc2)cc1 34140152 GTTMQWUCWHABAS-UHFFFAOYSA-N 314.337 2.977 0 1 DFAF biogenic Cc1cc(-c2ccccc2)nnc1NC[C@@H](C)N1CCOCC1 27627030 GGIMEHGWRPVJEX-OAHLLOKOSA-N 312.417 2.585 0 1 DFAF COc1cc2nc(OCc3ccccc3)oc(=O)c2cc1OC 27527006 JGKWQCHJWXQXIR-UHFFFAOYSA-N 313.309 2.784 0 1 DFAF COc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1 38792007 NGHJSXVZUPXCMJ-INIZCTEOSA-N 311.337 2.584 0 1 DFAF COc1cc2c(cc1OC)-c1c(-c3cncnc3)ncn1CC2 84632907 MRZAMCJUPIASDX-UHFFFAOYSA-N 308.341 2.580 0 1 DFAF CNC[C@H](C)CN1c2ccccc2S(=O)(=O)c2ccccc21 238774300 WNTACAASBIZZQK-ZDUSSCGKSA-N 316.426 2.826 0 1 DFAF COc1ccc2oc(-c3cn4nc(OC)sc4n3)nc2c1 653679385 SKAJPGXFVNNWBM-UHFFFAOYSA-N 302.315 2.616 0 1 DFAF NC(=O)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1 587130287 HBUXOEOCIQFKDS-UHFFFAOYSA-N 303.268 2.930 0 1 DFAF Nc1cc2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2cc1N 587070111 GDFWHFJHWBEVOK-UHFFFAOYSA-N 300.749 2.806 0 1 DFAF N[C@@H](c1nc2ccc(SC(F)(F)F)cc2[nH]1)C1COC1 587255896 SXWDNZWKHXTIDW-SNVBAGLBSA-N 303.309 2.821 0 1 DFAF COc1cc2c3c(c1)O[C@](c1cccs1)([C@H](C)O)[C@@H](C2)C3=O 587452655 SKEQQBLFSBPYKJ-YALKKGATSA-N 316.378 2.780 0 1 DFAF Cc1c(Br)cc2nc([C@@]3(N)CCOC3)[nH]c2c1C 587245899 ATHNPSHICCHBLZ-CYBMUJFWSA-N 310.195 2.517 0 1 DFAF Cc1nc(C(F)(F)F)ccc1-c1ccc2c(O)nc(O)nc2n1 587368991 ZDJHTYKFMDNCPK-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF Ic1cncc(-c2nc3cccnc3[nH]2)c1 587184282 HUJJLFRJTUQPQD-UHFFFAOYSA-N 322.109 2.625 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@@H]2C=C[C@@H]1C2 169371185 JWPLOWRXWAAKTQ-XKVFNRALSA-N 314.385 2.735 0 1 DFAF Nc1[nH]c(=NCc2ccco2)nc2sc(-c3ccco3)nc12 1857744734 NATVMWFSRHVEGA-UHFFFAOYSA-N 313.342 2.556 0 1 DFAF OC[C@@H](NCCc1ccccc1)c1ccc(O)c2nc(O)ccc12 1857771424 KZFKIYPVGQHZRN-MRXNPFEDSA-N 324.380 2.512 0 1 DFAF NC(=O)c1ccc(-c2cc([C@H]3C[C@@H]4CC[C@@H]3N4)cnc2F)cc1 101556228 QGEMISSKSNIODJ-LZWOXQAQSA-N 311.360 2.595 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cc(O)nc3ccccc13)C2 100643200 XCTVBULSHAYUDI-RYUDHWBXSA-N 312.369 2.722 0 1 DFAF O=C(N[C@@H]1CN2CCC1CC2)c1ccc(-c2ccccn2)s1 28461195 UUSSDOJBSVGPEU-CQSZACIVSA-N 313.426 2.634 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 118920191 ACXNWFRSEGWJGF-FDUFPXHCSA-N 306.446 2.930 0 1 DFAF C[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O 72118458 PUXQGJQXROAFMN-KUHUBIRLSA-N 309.365 2.731 0 1 DFAF Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2 84635975 ZCSQZBVTVLZRJN-UHFFFAOYSA-N 314.776 2.824 0 1 DFAF O=C(c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC1 143263246 WQXXJBXJKIDUHR-MRXNPFEDSA-N 319.282 2.921 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cc(F)c2[nH]1 586963270 ZEAMAZBMJMQAKK-YFKPBYRVSA-N 323.328 2.772 0 1 DFAF N=C(N)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1 586878865 HXMFDMNLOVQVPZ-VURMDHGXSA-N 306.325 2.716 0 1 DFAF Cc1nccc2[nH]c(CSc3ncccc3C(=O)O)nc12 586967634 CQCWKEIWWOJPTR-UHFFFAOYSA-N 300.343 2.652 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](/C(=C/N(C)C)OC)CC2=O 587469233 LPMFISWBZHCSEG-CCAPLTMGSA-N 305.374 2.728 0 1 DFAF COCOC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587808229 NTDUNWZANNINNY-SDBXPKJASA-N 318.186 2.784 0 1 DFAF N[C@@H](N=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895326 FEJCJTJYEBVGHJ-OOHWJJMZSA-N 314.389 2.871 0 1 DFAF Cc1cc2c(cc1F)[C@@](C)(c1cccc(NC(=N)N)c1)NCC2 962088195 DCZUNHBZNUTIBK-GOSISDBHSA-N 312.392 2.849 0 1 DFAF Cc1nc(NC(=O)N[C@@H](C)c2ccccc2)cc2[nH]nc(N)c12 1772575925 CFVCJZOROXGJNA-VIFPVBQESA-N 310.361 2.731 0 1 DFAF CCCNC(=O)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 12726499 GHNIUUMBRQKWQQ-GFCCVEGCSA-N 300.280 2.725 0 3 DFAF CCC[C@@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491162 PRTQYOTYGHJVSK-ZCFIWIBFSA-N 307.828 2.650 0 1 DFAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 169314015 UQARHYGLZSIVTP-PAJJWDTESA-N 301.361 2.865 0 1 DFAF CC[C@@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccco1 427200 WYOOKLSNXMLIEY-MLGOLLRUSA-N 312.369 2.891 0 1 DFAF CC1(C)[C@@H](CO)CC[C@@]1(C)Cn1cnc2c(Cl)ncnc21 28636406 OMBBPHBZCASECY-BMIGLBTASA-N 308.813 2.915 0 1 DFAF Cc1cccc(NN2C=N[C@@H](C)[C@@H]2c2cccc(C(N)=O)c2)c1 29333962 ZEQTZFCIBIZDGY-SUMWQHHRSA-N 308.385 2.895 0 1 DFAF CCOC(=O)c1nc(-c2ccc[nH]2)n(-c2ccc(F)cc2)n1 72181005 VMQJTWATFUKHFL-UHFFFAOYSA-N 300.293 2.578 0 1 DFAF O=C(O)c1ccc2c3c1C(=O)N(c1ccccc1)[C@@]3(O)CCC2 40940559 UCXWFNHFTDRULH-GOSISDBHSA-N 309.321 2.527 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 254046512 RFMKWBMPDNCUNR-RTRSAHMBSA-N 306.446 2.930 0 3 DFAF Cc1ccc2[nH]c3c(c2c1)-c1nc2nc(O)nc(O)c2cc1CC3 587556415 VKGLBQRPWMCIOT-UHFFFAOYSA-N 318.336 2.991 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(F)c(F)cc2[nH]1 587250693 WYAKFDDZLWNCJJ-UHFFFAOYSA-N 303.268 2.712 0 1 DFAF COc1cncc(N)c1-c1nc2ncc(Cl)c(Cl)c2[nH]1 587252892 RRUCOCJIKWDISB-UHFFFAOYSA-N 310.144 2.918 0 1 DFAF COC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587405318 VTYIPFMEVZMHOX-CQSZACIVSA-N 301.298 2.663 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(N)ncc2[nH]1 587233094 HRKWJEWUVJVNDC-VHSXEESVSA-N 317.393 2.701 0 1 DFAF COc1cc2c3c(c1)O[C@@H](C1CCN(C(C)C)CC1)[C@@H](C2)C3=O 587438190 NKHGGTBUISYEJV-KXBFYZLASA-N 315.413 2.932 0 1 DFAF COC(=O)Cc1c(-c2ccccc2N)[nH]c2c(C(=O)O)cccc12 587638884 XDCJNFJTSHQVBG-UHFFFAOYSA-N 324.336 2.831 0 1 DFAF CN1C/C(=C\Cl)n2c1c(C#N)c(-c1ccccc1)c(C#N)c2=O 205788734 KTRJUKJSXCKVGS-KPKJPENVSA-N 322.755 2.746 0 1 DFAF O=C(O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1 1772575275 RJSFAEOQRXRQAT-UHFFFAOYSA-N 320.308 2.902 0 1 DFAF COc1ccccc1[C@@H]1NC(=S)N=C2c3ccccc3C(=O)[C@@H]21 169726041 OFBNPRPBRGQWLE-HOCLYGCPSA-N 322.389 2.926 0 1 DFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N(C)C 767941 XGZCCCMIAWQQEO-SJLPKXTDSA-N 324.380 2.875 0 1 DFAF CCOC(=O)[C@]1(c2ccc(O)cc2)CCCN(CC2CC2)C1 26280397 OUQNDBRUYCFAMM-GOSISDBHSA-N 303.402 2.699 0 1 DFAF CCCO[C@H]1Sc2nnc(CC)n2N=C1c1ccccc1 103174347 WLKYEDKHJJSJEN-AWEZNQCLSA-N 302.403 2.951 0 1 DFAF CON(C)C(=O)CCN(C(=O)OC(C)(C)C)c1ccccc1 61948222 GBBCDDBHLQUSLB-UHFFFAOYSA-N 308.378 2.838 0 3 DFAF CC[C@H](O)[C@]1(C)OC(C)(C)O[C@H]1[C@@H](C)COC(=O)C(C)(C)C 2356695715 SVQCAESKOQSDFZ-MRHIQRDNSA-N 316.438 2.893 0 1 DFAF COc1cccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)c1 74377177 AGVYISPFIUIWRL-IAGOWNOFSA-N 322.364 2.570 0 3 DFAF CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](C)CC 49036521 LOFVHDSPKRGLMF-FZMZJTMJSA-N 312.435 2.735 0 1 DFAF CS(=O)(=O)NC(=O)N1c2ccccc2C=Cc2ccccc21 40835069 AUPUVYMCTDUCDI-UHFFFAOYSA-N 314.366 2.978 0 1 DFAF CN1CC[C@H](c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1 49073295 OSCYHTCDAZYCLV-AWEZNQCLSA-N 320.396 2.748 0 1 DFAF CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)CC 49036525 LOFVHDSPKRGLMF-RISCZKNCSA-N 312.435 2.735 0 1 DFAF CC(C)n1nc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3)c2ccccc21 43020203 PVLJAKPVNWWVDA-PBWFPOADSA-N 312.417 2.630 0 1 DFAF Nc1nc2cc3c(cc2s1)CCN(Cc1ccccn1)CC3 95584410 AXPYIOMRILIFDB-UHFFFAOYSA-N 310.426 2.874 0 1 DFAF C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 238747556 NUZXZCUJQXSBRI-BIJZPCFZSA-N 320.429 2.880 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1scnc1C(=O)O)O2 587411555 DGZKRWCZLUFSPI-OAHLLOKOSA-N 318.354 2.613 0 1 DFAF C[C@@]1(CCCO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606277 DJAIPBKJXCRURD-QAPCUYQASA-N 314.337 2.885 0 1 DFAF CC[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587829617 RNDKABYNYAJQPY-CPFSXVBKSA-N 316.170 2.812 0 1 DFAF COc1cncc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435914 KFELNBYVKZYYSD-KDOFPFPSSA-N 311.337 2.762 0 1 DFAF N[C@@H](N=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134696 VQIXIKRCYSGJCM-ZDUSSCGKSA-N 304.256 2.937 0 1 DFAF N[C@@H](c1nc2cccc(OCc3ccccc3)c2[nH]1)C1COC1 587255505 IPVCVDBAIFINLW-MRXNPFEDSA-N 309.369 2.788 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccnc(N)c2[nH]1 586917923 VCHIXXOQTKQUHB-KZULUSFZSA-N 322.368 2.757 0 1 DFAF Oc1nc(O)c2ccc(-c3c(Cl)ccnc3Cl)nc2n1 587368318 GVVBAGIKODCBRU-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF CC(C)(SCC(=O)O)c1nc2c(F)cnc(Cl)c2[nH]1 586958852 HEVJMGGXGBVFED-UHFFFAOYSA-N 303.746 2.803 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(F)c(F)cc2[nH]1 587094122 KKYKWLNBBHIUAT-RXMQYKEDSA-N 307.222 2.971 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(C)CC(=O)NC1CCCCCC1 963077145 VLNGHXDIXDMROT-IBGZPJMESA-N 315.461 2.980 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1 14756893 UAAZSBRHWYSPEI-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro Cc1ccc(-c2cnoc2)cc1S(=O)(=O)NC1CCCC1 1857614053 ISMHSPOPYVMXNN-UHFFFAOYSA-N 306.387 2.871 0 1 DFAF CN(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100802703 CNOYGCOPXSTHED-KLHDSHLOSA-N 306.837 2.995 0 1 DFAF CC(C)(C)CNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101108341 RWUHTAFMFMYAGU-ZYHUDNBSSA-N 300.324 2.679 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@H]3[C@H]2C[C@H]1[C@@H]4C(=O)OC 2356480211 UBWVEGSADBOAEC-REPJOTQGSA-N 324.424 2.562 0 1 DFAF CC(=O)OC[C@H](C)CCC[C@@](C)(O)c1ccc(C(=O)O)cc1 2356563086 PJJCJBILGRTDCO-SJKOYZFVSA-N 308.374 2.962 0 1 DFAF CCCC[C@H](O)C=C(C)C=CC=CC(=O)N1CCC[C@H]1CO 2356685753 DBHVIZGJTLWNTC-IRXDYDNUSA-N 307.434 2.580 0 1 DFAF C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CNC1=O 45254563 NQDBXDDVKPOLEB-DYVFJYSZSA-N 309.365 2.574 0 1 DFAF CCCCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C\CC[C@@H]1O 238787778 MIEWCUANQVMLSO-NWWHCMDPSA-N 312.406 2.757 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC2=O 587603766 PMELPZDJKLQVAX-MAUKXSAKSA-N 310.305 2.846 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2cc(F)c(F)c(F)c2[nH]1 587194508 HIAAOOWAXPEFCC-UHFFFAOYSA-N 307.279 2.812 0 1 DFAF Nc1ccnc2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc12 587165311 PRLJRUZHKXQFJC-UHFFFAOYSA-N 308.320 2.591 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2cncc(Cl)c2[nH]1 587228909 UBHBTVUZLYFVRN-UHFFFAOYSA-N 314.776 2.513 0 1 DFAF CCOC(=O)C[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442999 SKZALIAHUNGSIT-ACJLOTCBSA-N 318.369 2.791 0 1 DFAF COC(=O)c1cccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c12 586909628 ZDOUADUEQZRKLK-SNVBAGLBSA-N 324.336 2.930 0 1 DFAF C[C@]1(c2cc[nH]n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591146 BILDYVWODUQQMT-MAUKXSAKSA-N 322.320 2.992 0 1 DFAF O=C(N=c1cc[nH]cc1)C(=O)c1ccc2[nH]c3ccccc3c2c1 1772593923 SPFJTPFLHPMWOX-UHFFFAOYSA-N 315.332 2.959 0 1 DFAF CCCC(=O)N1CCC[C@H](C(=O)c2ccc(OC)c(OC)c2)C1 11816399 GIYCMZSKVKGCHD-AWEZNQCLSA-N 319.401 2.925 0 3 DFAF CCS(=O)(=O)Nc1ccc2c(c1)[C@H](c1c[nH]cn1)CCC2 13580252 BBMAPNYYKCUOGH-CYBMUJFWSA-N 305.403 2.640 0 1 DFAF CCCCNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC)c1 201450600 IXTIZJAVAQTRNG-HNNXBMFYSA-N 319.405 2.608 0 3 DFAF Cc1c(-c2nc[nH]c3nccc2-3)nnn1CCCC(F)(F)F 1857535902 VYIJSFYPLYGPAR-UHFFFAOYSA-N 310.283 2.819 0 1 DFAF N#CN1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1 1857550522 DNLLABVYPLJSBO-INIZCTEOSA-N 306.369 2.880 0 1 DFAF O=C(C[C@H]1c2ccccc2-c2cncn21)NCCc1ccccn1 1857645956 MVVZMNYSRUDSGJ-KRWDZBQOSA-N 318.380 2.597 0 1 DFAF CCCCCCOc1cccc(N[C@H]2C[C@@H](O)[C@H](O)CO2)c1 2601128 IMFNPJKXFSYJIC-BRWVUGGUSA-N 309.406 2.526 0 1 DFAF CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N2CCCCC2)C1=O 219122 WPLPBPRDVUANSE-OAHLLOKOSA-N 316.401 2.512 0 1 DFAF Cc1nc2nc(N(C)[C@@H](C)[C@@H](O)c3ccccc3)ccc2nc1O 232910 DGWPVHXPBOCRGI-BLLLJJGKSA-N 324.384 2.597 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cnoc1 1911573228 IVYLBDIDLMJYKC-HNNXBMFYSA-N 324.340 2.855 0 1 DFAF Cc1nc2nc(C)c3c(n2n1)N(Cc1ccccc1Cl)CC3 28092138 DGZJEPPPTFLBBO-UHFFFAOYSA-N 313.792 2.957 0 1 DFAF O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N1CCOCC1 20848107 GQPKJKLKIYOUAJ-INIZCTEOSA-N 322.836 2.772 0 3 DFAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@H](O)C[C@H]12 2356595987 AECDEEAQXMHYHE-BKKJFTJCSA-N 306.446 2.930 0 1 DFAF COc1ccc(C[C@@H](C)NC[C@@H](O)COc2ccccc2)cc1 40939193 XNWYZGGTEDTUGE-NVXWUHKLSA-N 315.413 2.656 0 1 DFAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@]12CCCCCC2=O 84534311 BFRKKGWIYDVWGY-RBUKOAKNSA-N 312.413 2.998 0 1 DFAF O=C1CCN[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 49808247 CDXSSMFKKLDFOV-OALUTQOASA-N 323.392 2.624 0 1 DFAF COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1 95554977 ZHLGCXHMAAIMNM-UHFFFAOYSA-N 308.345 2.576 0 1 DFAF O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CCNC3 143350972 CCXOXEKDZZQMGU-UHFFFAOYSA-N 313.378 2.911 0 1 DFAF Fc1ccc2c(c1)-c1cc(n(-c3nnnn3-c3ccccc3)n1)O2 587875801 MZIRELGJWJQLAF-UHFFFAOYSA-N 320.287 2.760 0 1 DFAF Cc1c(Br)cnc2[nH]c(-c3cncc(N)c3)nc12 587253671 GEGXULXMBQYQHZ-UHFFFAOYSA-N 304.151 2.673 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc12 587162010 GMJGXFKDFDCXHA-BDAKNGLRSA-N 302.334 2.757 0 1 DFAF COc1ccc(Cc2nc3c(S)nc(S)nc3[nH]2)c(F)c1 587148176 DPTMWRQXOMYYFK-UHFFFAOYSA-N 322.390 2.669 0 1 DFAF C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CNC(=O)O2)C1 208794564 ARWUHLDNIJAUAD-ROUUACIJSA-N 324.384 2.967 0 1 DFAF COCc1cc([C@H](O)CN[C@H](C)Cc2ccccc2)ccc1O 169330629 XPIKQBOWHQKLKR-AUUYWEPGSA-N 315.413 2.793 0 1 DFAF Cc1cc(=Nc2cccc(C)c2C)[nH]c(SCC(=O)O)n1 1857541165 NEDLCFOWBABENV-UHFFFAOYSA-N 303.387 2.744 0 1 DFAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@@]13C=C[C@@](CO)(CC[C@@H]21)C3 4897312 HMKFWGVTZPRBQX-QMNUTNMBSA-N 320.473 2.891 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@H]1NC(=O)C[C@@H]1c1ccccc1 4928678 VDELVQOVXHYZNZ-QAPCUYQASA-N 308.381 2.914 0 3 DFAF Nc1ccccc1NC(=O)C1=C(O)CCn2c1nc1ccccc12 100040038 AMDRPPDTIAJBKH-UHFFFAOYSA-N 320.352 2.930 0 1 DFAF CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21 64516831 YRJGEWAWXXEJNX-UHFFFAOYSA-N 321.340 2.763 0 1 DFAF CC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c([C@H](C)O)cccc21 29462326 IIJKSRXOHAISPV-BTDLBPIBSA-N 303.358 2.874 0 1 DFAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(C)c(F)c2)CC1 61907451 SVSOLMDFVBMJQO-ZDUSSCGKSA-N 306.381 2.513 0 3 DFAF Cc1cc(O)c2c(c1)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@H](O)[C@@H](O)C2=O 2356789106 CWPUHNJQKHPCQG-SUYQKGFBSA-N 318.413 2.775 0 1 DFAF COC(=O)c1cc(C)cc2oc3c(c(=O)c12)C(O)=C(O)OC=C3 2356825854 HUKBVYKPDFFWPJ-UHFFFAOYSA-N 316.265 2.631 0 1 DFAF CC=CCCC(=O)c1cc(C)c(OS(=O)(=O)O)c(C)c1O 2356831953 HYMWHOOPUWBIPN-UHFFFAOYSA-N 314.359 2.730 0 1 DFAF CN(Cc1ccccc1)Cc1cn(C[C@H](O)c2ccccc2)nn1 73199802 YOKRZBQLWQHVPK-IBGZPJMESA-N 322.412 2.644 0 1 DFAF COc1ccc2c(c1)[C@H](/C=C\c1ccccc1)[C@H]([C@H](O)CO)O2 73089333 UESHQFMAZLOOKG-JIVLMASGSA-N 312.365 2.606 0 1 DFAF COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1 45355906 HFIVKEUYLXPISD-UHFFFAOYSA-N 302.359 2.855 0 1 DFAF CC1(C)[C@H]2CCC3=C[C@@](C)(C(=O)O)CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O 238787315 HXFBBHLEAOYWHB-XWYPDZOISA-N 322.445 2.982 0 1 DFAF CCOC(=O)/C=C/c1cccc([C@@]2(C)CCSC(N)=N2)c1 96174302 MBZUHMJQLTXYDS-KXPUMZMLSA-N 304.415 2.930 0 1 DFAF Cc1cc(CCOCCCOc2ccc3c(c2)OCO3)on1 299838490 MTUMJIHIAUAAHS-UHFFFAOYSA-N 305.330 2.740 0 1 DFAF CN(C)c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 299824730 WVRBZPBIQIXYTH-UHFFFAOYSA-N 313.309 2.643 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587224907 SNVJOAGFOGUSBG-ZDUSSCGKSA-N 318.283 2.588 0 1 DFAF Oc1nc(O)c2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2n1 587110244 XHXYXDVCXRDARA-UHFFFAOYSA-N 314.198 2.589 0 1 DFAF O=C1C[C@](Cn2cncn2)(C2CC2)Oc2c1ccc1c2CCCC1 587517652 RQUWXGWBPUYMBA-IBGZPJMESA-N 323.396 2.971 0 1 DFAF O=C(NCCc1nc2cc(F)cnc2[nH]1)OCc1ccccc1 587228610 UIZPABOKRLSAIX-UHFFFAOYSA-N 314.320 2.566 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(N)sc31)O2 587413299 GPRIEQPCVOQAGO-MRXNPFEDSA-N 315.398 2.813 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 587086322 FQKQPOIDNJYPLZ-UHFFFAOYSA-N 315.551 2.957 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2c(Cl)c(Br)cnc2[nH]1 587126373 XCURZNDYLSJRQQ-BBIVZNJYSA-N 307.554 2.732 0 1 DFAF O=C(O)/C=C\c1ccccc1-c1nc2c(Cl)ncnc2[nH]1 586878413 CPPOAPDIADTVGA-WAYWQWQTSA-N 300.705 2.771 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](Cn1cc(C)cn1)CC2=O 587474428 DUMFHNBJJPFTRN-GFCCVEGCSA-N 300.358 2.884 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4c(O)cccc41)[C@@H](C2)C3=O 587449221 IKGYSKRDJIQHRA-IFXJQAMLSA-N 308.333 2.990 0 1 DFAF O=[S@@](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)CC1CC1 586957997 CEMZVSCVYUDMCQ-HXUWFJFHSA-N 303.309 2.635 0 1 DFAF Oc1nc2cc3nc([C@@H]4Cc5cc(F)ccc5O4)[nH]c3cc2[nH]1 587173584 FOGXBWDUXUYCKK-AWEZNQCLSA-N 310.288 2.960 0 1 DFAF C[C@@]1(c2cc[nH]n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591151 BILDYVWODUQQMT-YJBOKZPZSA-N 322.320 2.992 0 1 DFAF N[C@@H](N=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089373 CBJIAQCPRDGROC-LBPRGKRZSA-N 303.272 2.822 0 1 DFAF COc1ccccc1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962916432 DQNGNJAUOAGMFO-KSSFIOAISA-N 315.344 2.697 0 1 DFAF CN1CCc2cnn(C)c2[C@@H]1C1(c2ccccc2)CCOCC1 963956317 WCHWPULFMIOCAV-GOSISDBHSA-N 311.429 2.698 0 1 DFAF Cc1ccc2c([C@@H]3CC(=O)Oc4n[nH]c(C)c43)cc(=O)oc2c1 1772606374 AGTAVLNMMPSFGQ-LBPRGKRZSA-N 310.309 2.574 0 1 DFAF O[C@@H]1CN(CCCc2ccccc2)CC[C@H]1N1CCCCCC1 12055401 BQQGVZRPFDGIES-WOJBJXKFSA-N 316.489 2.930 0 1 DFAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1/C=C/c1ccccc1 169690559 DUMIKLKETUSBKO-SPZIKGKASA-N 310.357 2.818 0 1 DFAF COc1ccc2c(c1Cl)C[C@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857654674 AQIQQLIDJCGOLY-QMMMGPOBSA-N 319.744 2.993 0 1 DFAF Cc1ccc(C)n1CCC(=O)NC[C@H]1CCCN2CCCC[C@H]12 2356679919 MLEIDFQSZJCXAF-QZTJIDSGSA-N 317.477 2.876 0 1 DFAF CCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 28523277 GSJBATVYCNJQGP-CAOSSQGBSA-N 311.422 2.667 0 1 DFAF COc1ccc2c(c1O)O[C@H]1c3ccc(O)c(OC)c3OC[C@H]21 14763456 SQRZLVUKAGAFFX-YGRLFVJLSA-N 316.309 2.725 0 1 DFAF biogenic Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NCCCOC(C)C 82203423 DTTYGZLNGJYWSU-GJZGRUSLSA-N 322.453 2.626 0 1 DFAF CNCc1nc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n[nH]1 197931370 QFPGZEHOPQMQEP-UHFFFAOYSA-N 322.347 2.874 0 1 DFAF COc1cc(/C=C/C(=O)N2CCC(C)CC2)cc2c1OCO2 95558640 BEGRJLQLPUZUGF-ONEGZZNKSA-N 303.358 2.696 0 1 DFAF COc1ccc(-c2nc3ncc(Cl)c(NCCO)c3[nH]2)cc1 653801609 LRHBBOPESUUFOU-UHFFFAOYSA-N 318.764 2.691 0 1 DFAF Nc1cc(C(=O)O)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 587249068 GHHBLPMNMBCQEO-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF COc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1 587435405 FFUUYOHTGKKYGC-ACJLOTCBSA-N 311.337 2.762 0 1 DFAF Nc1nc(O)c2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2n1 587053758 IDXFRRXHWMXZEV-SNAWJCMRSA-N 322.155 3.118 0 1 DFAF Nc1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c2ccccc2n1 587254303 QYSPJJXTLUUIBS-UHFFFAOYSA-N 318.336 3.132 0 1 DFAF CCCC(=O)N1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587395495 NDXBCXKCCJCWRT-UHFFFAOYSA-N 316.401 2.704 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587963255 LXFABGMXELTPCH-MNOVXSKESA-N 320.414 2.514 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1COC3(CCCCC3)O1)O2 587408438 MTMIWMWTEFFMON-HZPDHXFCSA-N 317.385 2.987 0 1 DFAF COCCN1[C@H]2CC[C@H]1CC1(C2)NCCc2c1sc(C)c2C 963022691 KIYSIMLTVYPMDI-GJZGRUSLSA-N 320.502 2.979 0 1 DFAF COc1cc(OC)c2c(c1)C(=O)N(Cc1ccccc1F)C2=O 1772583783 KATWBYJTYHDNIS-UHFFFAOYSA-N 315.300 2.639 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc(O)ccc12 1772605998 IAFWPIRKIGHVRK-UHFFFAOYSA-N 300.358 2.516 0 1 DFAF CC(=O)Nc1ccc2nc(O)n(C3CCCCCC3)c(=O)c2c1 1857599508 NPZMUZBIXTZECH-UHFFFAOYSA-N 315.373 2.956 0 1 DFAF O=C(C[C@H](O)CCc1ccccc1)OCCc1ccc(O)cc1 2356413589 FZXNISVITUGBSI-GOSISDBHSA-N 314.381 2.862 0 1 DFAF CC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 4965678 NAEJCHLIEYTODR-KBPBESRZSA-N 309.454 2.655 0 3 DFAF O=C(c1ccc(F)cc1)N1CCOC[C@@H](Oc2ccccc2)C1 2356298091 UAAAEIURAJFYIG-KRWDZBQOSA-N 315.344 2.746 0 1 DFAF CCCc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 28337108 VOINNRFUCGGASR-UHFFFAOYSA-N 304.353 2.986 0 1 DFAF COc1cc2c3c(c1)oc1c(C(C)=O)cc(O)c(c13)O[C@@H]2O 2356550802 LDYUGSMSWWYPGX-INIZCTEOSA-N 300.266 2.886 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 2356574585 FRGRUUXTFQKZFS-VOYAOTSDSA-N 306.446 2.930 0 1 DFAF COc1cc2nc(-c3cccc(OC)c3O)[nH]c2cc1OC 314788906 LEAOWUNPCXCRSO-UHFFFAOYSA-N 300.314 2.961 0 1 DFAF CC(C)C[C@@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 49068947 ANJCGVVOPVBIJZ-ZDUSSCGKSA-N 314.391 2.705 0 1 DFAF O=C(NC[C@H]1CCNC1)c1ccccc1-c1nc(Cl)cs1 49037634 TXGGREMXAJGSJO-JTQLQIEISA-N 321.833 2.803 0 1 DFAF CCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 40743315 GSJBATVYCNJQGP-JONQDZQNSA-N 311.422 2.667 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@@H]1C[C@@H](O)C2 238731206 SLYNNPHWBZUMBB-JDXRWTKOSA-N 306.446 2.930 0 1 DFAF COC(=O)CCCN1C(=O)c2ccccc2N[C@@H]1c1ccco1 473133757 DDJFFSYVOLFJRE-INIZCTEOSA-N 314.341 2.799 0 1 DFAF O=c1c2cc(F)ccc2nc(S)n1Nc1ccc(F)cc1 653795179 VNEOPAPTHLISDB-UHFFFAOYSA-N 305.309 2.839 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(OC)n1)[C@@H](C2)C3=O 587434991 CEJPAEHLMINQPY-SGTLLEGYSA-N 311.337 2.762 0 1 DFAF CCc1cccc2c1NC(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587402249 WHPVNACKMJEAFC-IBGZPJMESA-N 322.364 2.952 0 1 DFAF O=C(O)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587117568 DQGULVQBKWWVPW-UHFFFAOYSA-N 324.262 2.719 0 1 DFAF CCO[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@]12CCCO2 587406993 GSCTZHUNNFTPLH-NXHRZFHOSA-N 317.385 2.639 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(F)cnc3[nH]2)cc1 587934306 BXXIWGQISSEVLW-XPTSAGLGSA-N 301.321 2.943 0 1 DFAF NC(=O)c1c(F)ccc(OC[C@H]2COc3ccccc3C2)c1F 1772597794 NQYNNXFPDWMYQW-SNVBAGLBSA-N 319.307 2.694 0 1 DFAF C[C@]1(c2nnc(-c3ccncc3)o2)CC(c2cccnc2)=NO1 12726938 JVOQMCXHWQBVML-MRXNPFEDSA-N 307.313 2.566 0 3 DFAF CCS(=O)(=O)Nc1cc(F)cc2c1CCC[C@H]2c1c[nH]cn1 13580194 WOXNVRYEUPHYNH-GFCCVEGCSA-N 323.393 2.779 0 1 DFAF CNc1nccn2c(-c3ccnc(Nc4ccccc4)n3)cnc12 169701225 QFYFDNACOPNSIY-UHFFFAOYSA-N 317.356 2.972 0 1 DFAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)NC(C)(C)C)cc1 2356306315 KGKDHMORHYVNFS-SNVBAGLBSA-N 318.373 2.932 0 1 DFAF c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2 4910313 SCEARCRDIGYGFJ-UHFFFAOYSA-N 301.353 2.840 0 3 DFAF CC1=C(C(=O)NC2CCCCC2)[C@@H](c2ccccc2)NC(=O)N1 103195294 PANXSNHKMXQEAO-MRXNPFEDSA-N 313.401 2.763 0 1 DFAF O=C(Nc1nc(=O)n(Cc2ccccc2)s1)c1ccccc1 29124485 RRANKIQSANVIOA-UHFFFAOYSA-N 311.366 2.605 0 1 DFAF CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1O 28003737 YQHXAOAZUYQEOI-UHFFFAOYSA-N 306.387 2.629 0 1 DFAF Cc1cccc(CNc2nc(N(C)CCN(C)C)ncc2C)c1 82202144 UTAGMDXXVHIYII-UHFFFAOYSA-N 313.449 2.703 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]3c4ccccc4[C@@H](c4ccc(Cl)cc43)[C@@H]12 40404458 UKJJKBLWMYINRP-ZJIFWQFVSA-N 309.752 2.820 0 1 DFAF COC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1 40430007 NIGQQTBPLPXWSP-UHFFFAOYSA-N 313.309 2.785 0 1 DFAF COc1ccc2[nH]cc([C@@]3(O)C(=O)Nc4ccc(F)cc43)c2c1 299832133 RVYANCYXGUHSFP-QGZVFWFLSA-N 312.300 2.504 0 1 DFAF O=C1c2cc(O)ccc2O[C@@H]2c3[nH]c4ccc(O)cc4c3CCN12 474607130 JPEUTIZWTJNPMW-GOSISDBHSA-N 322.320 2.669 0 1 DFAF Cc1nn(Cc2nc3cncc(C)c3[nH]2)c(C)c1Br 586979197 SMWFOOSMEIAEDW-UHFFFAOYSA-N 320.194 2.890 0 1 DFAF CC(=O)c1c(-c2cccnc2)[nH]c2ccc(S(C)(=O)=O)cc12 587651192 NATDAEJTQDVQFO-UHFFFAOYSA-N 314.366 2.836 0 1 DFAF C[C@H]1C[C@]2(CC(=O)O1)CC(=O)c1ccc3c(c1O2)CCCC3 587536891 XXPHPTBUCWIMSU-BBATYDOGSA-N 300.354 2.995 0 1 DFAF CNS(=O)(=O)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587216824 NYDGKYLHEXAHQL-UHFFFAOYSA-N 324.405 2.909 0 1 DFAF COc1ncc(F)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587385269 BQYTWGPCWSABSY-CQSZACIVSA-N 302.305 2.826 0 1 DFAF O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21 1772570779 HRLUJVVPOYIXCE-UHFFFAOYSA-N 311.721 2.511 0 1 DFAF COc1ccc(C[C@@H]2COc3cc(O)ccc3C2=O)c(OC)c1 13481922 UUHSEVHLZHLTLE-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF biogenic Cc1ccc(-c2cc(NC[C@H](O)CO)c3ccccc3n2)cc1 13818381 XZWNGTTUMQNTDT-HNNXBMFYSA-N 308.381 2.975 0 1 DFAF CC[C@H](C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320898 JKLNPNGGKAGUTP-NSHDSACASA-N 311.341 2.887 0 1 DFAF CC1=NC(=O)N[C@@H](c2ccc(N)cc2)[C@H]1C(=O)OC1CCCC1 169719521 WYGQGOICQOPBSP-GJZGRUSLSA-N 315.373 2.596 0 1 DFAF COc1ccccc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1 1857557993 OEFLRUHQLFMJQR-MRXNPFEDSA-N 321.380 2.647 0 1 DFAF N#CN1CC[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C1 1857574163 IFKLULFQFQDZMO-GOSISDBHSA-N 305.381 2.568 0 1 DFAF O=C1C[C@@H]2O[C@@H](C=C[C@@H]2O)CC=CC[C@H](c2ccc(F)cc2)O1 1857742375 WHEAWNHIUDARSW-TWMKSMIVSA-N 318.344 2.835 0 1 DFAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N 13561215 DYUQYMALNRVYFE-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF COc1cc2ncccc2cc1NC(=O)c1cnn2cccnc12 113652912 XSEHEVHSLWTPPE-UHFFFAOYSA-N 319.324 2.538 0 1 DFAF COC(=O)[C@@H]1Cc2c(n(C)c3ccccc23)[C@H](c2ccccc2)N1 62339312 ZRPFXMVEESNOOZ-WMZOPIPTSA-N 320.392 2.955 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356695144 VKBJORLECFCFBA-MEXOTDIFSA-N 306.446 2.930 0 1 DFAF CCN(C)c1nc([C@@H](C)c2c(F)cccc2F)c(C)c(=O)[nH]1 28866709 HDOCGJCVEXCJAE-VIFPVBQESA-N 307.344 2.964 0 1 DFAF CC(C)=C(C)CC[C@@]1(CO)Nc2ccc(C(=O)O)cc2C[C@@H]1O 2356803743 XJIQAMCSOZMCFH-WMZOPIPTSA-N 319.401 2.581 0 1 DFAF CCCCCc1cc(/C=c2\[nH]/c(=C3\C=CC=N3)cc2OC)[nH]c1C 31356957 WKGQSEFBQTWRPT-PIZMTNANSA-N 323.440 2.970 0 3 DFAF COc1cc(N2C(=O)N(c3cnccc3C3CC3)[C@H]3C[C@H]32)ccn1 143190631 VOGNHKHDXUUQDJ-CABCVRRESA-N 322.368 2.950 0 1 DFAF CCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(C)n1C2 95591964 GBBDLMNBFFCFGW-UHFFFAOYSA-N 310.397 2.708 0 1 DFAF O=C1Cc2ccc(-c3ccc(Br)cc3)cc2C(=O)N1 653721447 ZWPVBTITZFCTNU-UHFFFAOYSA-N 316.154 2.929 0 1 DFAF COC(=O)CC[C@H](N)c1nc2ccc(C(F)(F)F)cc2[nH]1 587258582 ODOHTLNNWNYMHQ-QMMMGPOBSA-N 301.268 2.535 0 1 DFAF Nc1ccc(C(=O)CCc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587251812 OPVCAMYGVHMIBP-UHFFFAOYSA-N 305.341 2.837 0 1 DFAF COC(=O)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2n1 586878923 IKKBNZGQMWUEHD-TWGQIWQCSA-N 323.308 2.613 0 1 DFAF COc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1F 587385792 QFMCBPSKXCPDHV-AWEZNQCLSA-N 302.305 2.826 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(C)cccc41)[C@@H](C2)C3=O 587441322 SEHNGBXQQUYDDJ-ORAYPTAESA-N 321.332 2.599 0 1 DFAF CC(C)C(=O)c1c(O)cc(O)c(C(=O)c2ccccc2)c1O 1772593735 AUCBPZMJTOHMOW-UHFFFAOYSA-N 300.310 2.873 0 1 DFAF C[C@H]1CN(c2nncc(-c3ccc4ccccc4c3)n2)CCN1C 12595963 UEBDOLYYGJUBHL-AWEZNQCLSA-N 319.412 2.832 0 1 DFAF COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3O)oc12 14756913 XCBMYKIKEHGYAR-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro Clc1ccc(-n2cc(Cn3ccc4cncnc43)nn2)cc1 1857621334 RNUHTIZZDOPZJQ-UHFFFAOYSA-N 310.748 2.714 0 1 DFAF Nc1nc(N)c2nc(CNc3cccc4ccccc34)ccc2n1 3814920 UHHPRQVHWBEBHX-UHFFFAOYSA-N 316.368 2.955 0 1 DFAF CCN(CC)C[C@@H](C(=O)Nc1ccccc1OC)N(CC)CC 26007153 NAOIJRIJQMHTME-INIZCTEOSA-N 321.465 2.686 0 1 DFAF NC(=O)c1cccc(-c2csc([C@H](O)c3ccccc3)n2)c1 61906981 BGHASEXNPITGCE-OAHLLOKOSA-N 310.378 2.991 0 3 DFAF CC(C)NC[C@@H](O)COc1cccc2c1[C@]1(O)CCCCC[C@H]21 27891029 UGHUCCDBYPSHON-OGWOLHLISA-N 319.445 2.673 0 1 DFAF CCC1(CC)C(=O)N(C)C(=O)N(C)[C@H]1Nc1ccc(OC)cc1 2356866791 WHJOCKLFNOLANU-CQSZACIVSA-N 319.405 2.763 0 1 DFAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C 33830854 MJJVORBCNQQRMU-AVNBRKTCSA-N 321.417 2.609 0 1 DFAF biogenic,in-vitro COc1cc2oc(=O)ccc2cc1[C@@H](O)C(OC(C)=O)=C(C)C 13309951 OXKWFUOLSXUVHF-MRXNPFEDSA-N 318.325 2.692 0 1 DFAF biogenic CNc1nc(N2C[C@H](C)N(C)[C@@H](C)C2)nc2ccc(Cl)cc12 40393310 PAFOHHVKHIPRIQ-QWRGUYRKSA-N 319.840 2.854 0 1 DFAF CCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)C)cc21 84757696 WIXBZTAUTMNGPE-UHFFFAOYSA-N 306.337 2.705 0 1 DFAF CC(=O)c1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1 198935931 ZIHMJRLMLGUJOY-UHFFFAOYSA-N 309.373 2.783 0 1 DFAF NC(=O)c1c[nH]c(/C=C/CCCCCCCCC(=O)O)cc1=O 238786597 FQHXRDDMWDQLPV-VQHVLOKHSA-N 320.389 2.692 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc12 587089656 FRJKPWTZNVCBNJ-VIFPVBQESA-N 311.622 2.668 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](O)C(C)(C)C1)[C@@H](C2)C3=O 587451155 PFBKBSCBHPRWDA-YEWDVWPNSA-N 302.370 2.752 0 1 DFAF COc1cc2c3c(c1)O[C@H](C1(CN(C)C)CCCC1)[C@@H](C2)C3=O 587431163 ZDLXVSYUPMAEAI-KSSFIOAISA-N 315.413 2.933 0 1 DFAF Cc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1F 587227888 AKZTVVXZDXSWPR-UHFFFAOYSA-N 311.360 2.912 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nccn2C)N1 587756085 QTRUCJBNJWOJOO-AMIZOPFISA-N 324.197 2.945 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccc(Cl)nc2[nH]1 587783347 PGCMCZRXGDJXLG-UHFFFAOYSA-N 301.733 2.994 0 1 DFAF Clc1ncc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cn1 587085768 GQRIVEUHUJMWOW-UHFFFAOYSA-N 302.721 2.835 0 1 DFAF CCOC(=O)[C@@]1(CC(=O)CC)NCCc2cccc(Cl)c21 963382037 ZGOWCVATMFGTGH-INIZCTEOSA-N 309.793 2.613 0 1 DFAF COc1c(C)cnc(C[S@](=O)c2nc3cscc3[nH]2)c1C 13448603 JCNJWIYSRHPLRW-OAQYLSRUSA-N 321.427 2.953 0 1 DFAF CCOC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C 13520765 RTFNDOQPQSCUBD-FLIBITNWSA-N 303.314 2.591 0 1 DFAF CCC/C=C1/CCCO[C@](C(=O)NCCOC)(C(F)(F)F)C1 13829001 CUZWYTZBXFEUDE-NFEOESJKSA-N 323.355 2.977 0 1 DFAF COc1ccc(CN[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@H]([C@H]25)[C@@H]3[C@H]64)cc1OC 169300501 KNBHNNRMMAKKFI-DEXWELEZSA-N 311.425 2.940 0 1 DFAF CN(CCc1cccc(F)c1)[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@@H](C(=O)[C@@H]24)[C@H]1[C@H]35 169300525 SGFPDDMJMPKKTB-LRDQTLBRSA-N 311.400 2.625 0 1 DFAF O=C(N[C@@H]1CN2CCC1CC2)c1cc2cccc(F)c2s1 168061073 JLAFOFXKTDQTAV-CYBMUJFWSA-N 304.390 2.864 0 1 DFAF O=c1c(S(=O)(=O)Oc2ccccc2)coc2cc(F)ccc12 1643612 ZFFKRDOUKXIAQE-UHFFFAOYSA-N 320.297 2.700 0 1 DFAF C[C@H](NC(=O)C[C@](C)(O)CCO)c1cccc2ccccc12 2356411418 ORMXABYRHUTFFE-SCLBCKFNSA-N 301.386 2.541 0 1 DFAF CC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4965682 JDYQUIXACOFNLS-OLZOCXBDSA-N 321.396 2.984 0 3 DFAF Cc1ccc(=O)n(-c2ccc(OCCCCN(C)C)cc2)c1 103233141 XYXHJAOOHKLPLV-UHFFFAOYSA-N 300.402 2.867 0 1 DFAF COc1ccc([C@@H]2CC(=O)Oc3c(O)cc(O)cc32)cc1OC 1911586159 WZZVRZDNNLLXFW-NSHDSACASA-N 316.309 2.556 0 1 DFAF CON1CCC(Sc2cn(C)c3ccc(C(=O)O)cc23)CC1 27885081 RBGLCYIXKSRWGC-UHFFFAOYSA-N 320.414 2.994 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccccc1Cl 101627701 XHFDAASWEKNZNM-OWRWYXLESA-N 319.752 2.828 0 1 DFAF COc1ccc(C[C@H](O)c2ccc(OC)c(OC)c2O)cc1 28714144 OVBAPWKACICWPB-AWEZNQCLSA-N 304.342 2.694 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@@H](O)C[C@H]12 2356617724 OFQPAMJJKUDBSN-FXKJLIGKSA-N 308.462 2.722 0 1 DFAF CCC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(F)c(F)cc2n1O 377836335 DEPZUIBLSMUSAA-UHFFFAOYSA-N 323.197 2.683 0 1 DFAF O=C1C[C@@]2(C[C@H]3CO[C@@H](C2)O3)Oc2c1ccc1c2CCCC1 587532826 PRWRNADXHWAUSU-BJOOFOGMSA-N 300.354 2.805 0 1 DFAF COc1ccc([C@H]2CCc3nc4nc(O)nc(O)c4cc3C2)cc1 587560323 ACPPFRFOGPXECN-NSHDSACASA-N 323.352 2.717 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccco1)(c1nccn1C)O2 587390369 MMSOYOPILAUANK-SFHVURJKSA-N 323.352 2.813 0 1 DFAF CO[C@@H](C)COC1CCC(c2nc3c(N)ccnc3[nH]2)CC1 587951586 HLMLRQBTQYNSMU-UNXYVOJBSA-N 304.394 2.618 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1conc1C)N(C)[C@H](C)C2 962634132 PZQMODWYRCIWRB-QGHHPUGFSA-N 302.374 2.966 0 1 DFAF Cn1c(N)nc(Cl)c1[C@H]1c2c(F)cccc2C[C@@H]2CCCN21 963112576 UBINGJAUUFRJCA-GXFFZTMASA-N 320.799 2.905 0 1 DFAF O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)c(Cl)c1 13683752 FGFNEPLXCWIZNI-UHFFFAOYSA-N 314.172 2.664 0 1 DFAF O=C(O)Cc1ccc2c(=O)cc(Cc3ccc(O)cc3)oc2c1 13797598 GFGMARWPYVDCTO-UHFFFAOYSA-N 310.305 2.717 0 1 DFAF CC(=O)c1ccc(/N=c2\c(O)c(O)\c2=N/[C@H](C)C(C)(C)C)cc1 13806394 JPJLNAHDGUOINY-OQJQQJLFSA-N 314.385 2.744 0 1 DFAF NC(=O)c1coc(/C=C/C=C/CCCCCCC(=O)O)cc1=O 14594139 IGOIDGWJMMAZDD-WJDMQLPWSA-N 319.357 2.733 0 1 DFAF CN1CCN(Cc2nc3c(s2)CCc2sccc2-3)CC1 19365604 IGQQEXBCWMXBBN-UHFFFAOYSA-N 305.472 2.718 0 1 DFAF O[C@@]1(c2cccc(C(F)(F)F)c2)CN2CCCC[C@@H]2CO1 169315919 DYPHPQUNUNNBBL-KGLIPLIRSA-N 301.308 2.735 0 1 DFAF CC(C)(C)CC(=O)NCCCC(=O)NCCc1ccccc1 1857556957 ZLZRMJKVZWOGGI-UHFFFAOYSA-N 304.434 2.678 0 1 DFAF Cn1nccc1-c1ccc2nnn(-c3ccc4c[nH]nc4c3)c2c1 1857619976 QRCKAUVBYWVPLO-UHFFFAOYSA-N 315.340 2.697 0 1 DFAF CSC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCC1 1857653424 KCMXTZDUOQSMSY-HNNXBMFYSA-N 320.458 2.597 0 1 DFAF Cc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C(C)C)cc2)c1 29316476 AZYCZLWTPTYAKE-UHFFFAOYSA-N 322.372 2.946 0 1 DFAF CON1C(=O)Cc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3 2356413181 QHIZROSBBJYDIP-ZDUSSCGKSA-N 309.321 2.626 0 1 DFAF Cc1cc(=O)n(C(=O)[C@@]2(c3ccccc3)CC2(Cl)Cl)o1 103291200 WLGWBFNNTPRJFB-ZDUSSCGKSA-N 312.152 2.906 0 1 DFAF COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CC2)N3C)cc1 101221637 WONOGXBUZMFHAA-PILAGYSTSA-N 315.413 2.967 0 1 DFAF Oc1cccc(-c2nc(N3CCSCC3)c3ncccc3n2)c1 103255510 LAJOOPKTQLJXTO-UHFFFAOYSA-N 324.409 2.951 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 100041742 GOJWRHCDABBPFH-KJMRVEAESA-N 318.804 2.774 0 1 DFAF Oc1cc(O)cc(-c2nnc(-c3ccc(O)cc3O)s2)c1 28712187 SBNXDUJSXJFQMQ-UHFFFAOYSA-N 302.311 2.695 0 1 DFAF CC(=O)C[C@@H]1C=C(CC[C@]2(C)C(C)=C[C@@H](O)C[C@H]2C)C(=O)O1 2356455584 ZBNCCHSTFXTEQU-HALQFCHDSA-N 306.402 2.951 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@H]12 61946534 CXGDRQWRJUSSAR-GEFSFWNTSA-N 308.462 2.722 0 3 DFAF COc1ccc(OCc2ccccn2)c(CCCNC(C)=O)c1 49070817 NCALHGWOQMIBAA-UHFFFAOYSA-N 314.385 2.738 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 195382004 KOZSZPHYRMXVGE-MEUCSQITSA-N 304.361 2.965 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@@H](CCC(=O)OC)CN2 95564658 UUWXSGBUIOHFSY-NSHDSACASA-N 306.362 2.599 0 1 DFAF Cc1nc(CN2C[C@H](N(C)C(C)C)[C@@H]3OCCC[C@@H]3C2)cs1 299842652 IFAQLLCBDQZXOZ-HYVNUMGLSA-N 323.506 2.771 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cc(O)ncn1)CC2=O 587488774 JOVGWOALRHQZSQ-CQSZACIVSA-N 300.314 2.547 0 1 DFAF Nc1ccc(Cc2nc3ccc(Br)c(F)c3[nH]2)cn1 587254851 RFYDZKOOSIWGGA-UHFFFAOYSA-N 321.153 3.033 0 1 DFAF CCOc1ccnc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435842 LGRXICYHZWNLOT-ACJLOTCBSA-N 311.337 2.978 0 1 DFAF COc1cc2c3c(c1)O[C@@]1([C@@H](C)[C@@H](OC)C1(C)C)[C@@H](C2)C3=O 587440167 AVUNJOPXHQLFBH-ZNEMDQJWSA-N 302.370 2.872 0 1 DFAF N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H]1c1ccccc1F 587155321 WZMWNAXDQBLPPO-VVVCHXIZSA-N 323.331 2.625 0 1 DFAF COc1cc2nc(Cc3cc(N)ccc3F)[nH]c2cc1OC 587140915 IXWSBFXHLMTIBC-UHFFFAOYSA-N 301.321 2.892 0 1 DFAF NC(=O)c1cccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060626 QEBJWZLABQWOCD-UHFFFAOYSA-N 314.732 2.568 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CCCCC(=O)O)[C@@H](C2)C3=O 587447969 XFLRYYIUPPPFNZ-YVEFUNNKSA-N 304.342 2.846 0 1 DFAF CCC1(CC)OC[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)O1 587410262 WQAVAFKKPPZXRW-HUUCEWRRSA-N 305.374 2.843 0 1 DFAF C[C@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894304 INKMORPMRAAZIB-YOEHRIQHSA-N 321.298 2.966 0 1 DFAF COC(=O)[C@H](NC(=O)c1ccc2oc(C)nc2c1)[C@H](C)C(C)C 1772625733 MEZOOBSPQZEHAQ-MEBBXXQBSA-N 318.373 2.700 0 1 DFAF OCc1ccc(CN2CCC[C@H](Nc3ccc(F)cc3)C2)o1 12003406 ZEYNICWQHYWFTP-HNNXBMFYSA-N 304.365 2.988 0 1 DFAF O=C1c2c(-c3ccc(O)cc3)ccc3cccc(c23)[C@H](O)[C@H]1O 13462467 HQIRTAPJDZWJHS-PKOBYXMFSA-N 306.317 2.803 0 1 DFAF endogenous,in-man COc1ccccc1OC[C@H]1CN(Cc2ccccc2)CCO1 13579592 MZGHPKFQFUACLN-QGZVFWFLSA-N 313.397 2.975 0 1 DFAF CN1C(=O)[C@@H](c2ccc(C#Cc3ccccc3)nn2)CC1(C)C 208565800 QTXZKHDIYJJYMU-MRXNPFEDSA-N 305.381 2.601 0 1 DFAF Cc1ccc2nc(C)c(C(=O)NCCNc3ccccc3)n2c1 1857637380 OLRKWBZTLUEHRP-UHFFFAOYSA-N 308.385 2.793 0 1 DFAF O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ncccn1)C2 3956042 MSFOKCIBTDPZJK-UHFFFAOYSA-N 324.384 2.578 0 1 DFAF O=C(Cn1cc2c(n1)CCCC2)NCCc1ccc(Cl)cc1 6806843 QGDFWJCPVQJLKZ-UHFFFAOYSA-N 317.820 2.774 0 1 DFAF O[C@H]1[C@H](n2cnc3ccccc32)c2ccccc2C12CCNCC2 23145942 SNMBSSLMWMGCQK-MOPGFXCFSA-N 319.408 2.621 0 1 DFAF CC(C)(C)c1ccccc1OC[C@@H]1CCN(C(=O)CC(=O)O)C1 59257339 JBYMTVTUASEWJL-CYBMUJFWSA-N 319.401 2.686 0 1 DFAF CC(=O)c1ccc(/N=c2\c(O)c(O)\c2=N/[C@@H](C)C(C)(C)C)cc1 28224947 JPJLNAHDGUOINY-WKBAXRNZSA-N 314.385 2.744 0 1 DFAF COc1cc(CC(=O)c2cc(OC)c(OC)cc2O)ccc1O 64549975 VOXYQECZIZCKKK-UHFFFAOYSA-N 318.325 2.549 0 1 DFAF CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@@H]3[C@H]2C1)OCO5 2356549563 GSMBWDIAFUWBMK-TYILLQQXSA-N 323.348 2.800 0 1 DFAF C[C@H](O)CCCCC[C@@H]1C[C@@H](O)[C@@H](Cc2ccccc2)N1C 2356806566 AGVBGMYMFOZECS-JCHJZTRSSA-N 305.462 2.994 0 1 DFAF COc1ccc(O[C@H]2[C@H](/C=C/c3ccccc3)OC[C@H]2O)cc1 34148536 AWPLKIUDKGJCAF-GEMTWDHASA-N 312.365 2.916 0 1 DFAF Cc1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1 35857051 DVKYBHNNFVMHIN-UHFFFAOYSA-N 311.374 2.638 0 1 DFAF COc1cc2c(cc1CCC=CC(=O)N1CCCCC1)OCO2 14884708 AZNMXIXFMAWPME-UHFFFAOYSA-N 317.385 2.925 0 1 DFAF biogenic CCCNC(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2 45369276 YCOUNUYIYMXDLT-UHFFFAOYSA-N 316.401 2.914 0 1 DFAF COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)ccc2c1=O 45300530 ZVVHEMAXIYCVCR-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc21 45303184 POASCSYGWGHSKP-UHFFFAOYSA-N 312.377 2.610 0 1 DFAF O=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1 84653023 NIUNZLAEKFEINH-UHFFFAOYSA-N 300.335 2.767 0 1 DFAF CC(=O)[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@H]32 238732748 LOCVFDBBZXICKW-NZSAHSFTSA-N 310.397 2.804 0 1 DFAF COc1cccc(-c2cccc([C@@]3(C)N=C(N)CN3C(C)=O)c2)c1 96906038 SQWQHNDHYHUWMQ-IBGZPJMESA-N 323.396 2.754 0 1 DFAF Cc1cc(N)nc(CCc2cccc(N(C)CCN(C)C)c2)c1 473135252 NBKUQVMLECAWLM-UHFFFAOYSA-N 312.461 2.755 0 1 DFAF COC(=O)c1cc2[nH]c([C@@H]3CCCC(=O)CC3)nc2cc1OC 586886973 RFFMTWQLALNMJT-SNVBAGLBSA-N 316.357 2.975 0 1 DFAF COC(=O)c1cccc2nc(CCc3scnc3C)[nH]c12 587027794 KENPHQOCKVFBOZ-UHFFFAOYSA-N 301.371 2.900 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1c(Cl)cnn1C)[C@@H](C2)C3=O 587422743 ZOKHLDZUBZRHOD-QFYYESIMSA-N 318.760 2.745 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3C[C@@H](C(=O)O)C[C@@H]3C1)O2 587403737 LHKMHCKNQDUTQN-HXMRDUSMSA-N 315.369 2.802 0 1 DFAF COC(=O)[C@H](C)C[C@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962568908 LQDXUDPWEWTKLQ-BZPMIXESSA-N 321.417 2.821 0 1 DFAF COc1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cn1 169306629 JNTAONNXQRTFEP-UHFFFAOYSA-N 303.325 2.862 0 1 DFAF CC1(N=c2[nH]c(-c3ccnc(F)c3F)nc3cnccc23)CC1 1857585003 OMXJMQVJGMFIQH-UHFFFAOYSA-N 313.311 2.751 0 1 DFAF CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1 13726774 ODEZQIXKNAKLRA-UHFFFAOYSA-N 316.405 2.809 0 1 DFAF CS(=O)(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1 13730042 ZAQNWWFJFHEQJS-UHFFFAOYSA-N 323.458 2.591 0 1 DFAF Cc1ccc(-c2csc(NC(=O)N3CCOCC3)n2)cc1 173183 MZCLQSWECYIPNS-UHFFFAOYSA-N 303.387 2.983 0 3 DFAF CC=C1CN2CC[C@]34C(=C(C(=O)O)[C@H]1C[C@@H]23)Nc1ccccc14 2356347356 OABMTVQEVWVWGC-IOHHAYIISA-N 308.381 2.743 0 1 DFAF CC(C)CN1CCCC2(CCN(C(=O)c3csnn3)CC2)C1 3956244 ZEFAJYQXQUQJPD-UHFFFAOYSA-N 322.478 2.512 0 1 DFAF O=C(/C=C/[C@@H]1C[C@H](O)[C@H](O)C1)Nc1ccc(Cl)c(Cl)c1 102839060 GXSLUXKDLJKMMB-RNUOTJBNSA-N 316.184 2.620 0 1 DFAF CCCNC(=O)C[C@@H]1CCN(C(=O)c2ccco2)C[C@H]1CC 25427256 NMOYOYGXWMXGEJ-KGLIPLIRSA-N 306.406 2.684 0 1 DFAF biogenic C=C(C(=O)O)[C@@H]1CCC2=CC(=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(C)C1 14497588 KOQZRRFLUNPTKN-XOQXNNNFSA-N 306.358 2.511 0 1 DFAF biogenic O=C(O)/C(=C/c1ccccc1)Oc1cccc(C(=O)O)c1O 95920818 GJZVTQNBNWGGSJ-LCYFTJDESA-N 300.266 2.595 0 1 DFAF in-vitro C=CC(=O)NC(C)(C)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387327 OXARGJLKQWIFSE-SFHVURJKSA-N 316.401 2.772 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(OC(F)F)cc3)nc2n1 587368039 HBAHBCPVHRZYGL-UHFFFAOYSA-N 305.240 2.704 0 1 DFAF N=C(N)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587176628 YDAIGXRYZNFLMC-UHFFFAOYSA-N 303.728 2.625 0 1 DFAF O=C1COc2cc3[nH]c(CCc4ccccc4F)nc3cc2N1 587148765 GAGDQKRKTMPGAD-UHFFFAOYSA-N 311.316 2.818 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nn1)O2 587392933 XTHBFIDGNFVKQR-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cnc1OC 587394034 PTEWEEYAIQDZDU-CQSZACIVSA-N 314.341 2.696 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncc4ccccn14)[C@@H](C2)C3=O 587435467 HDRUOBLQABBYMJ-GUYCJALGSA-N 306.321 2.832 0 1 DFAF O=C(O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586906405 CQIVXNPGVXFUFX-SECBINFHSA-N 310.309 2.842 0 1 DFAF Cc1ccncc1N1CCN(c2ccc3c(cnn3C)c2)C1=O 148347904 IFZKKZHWFGSWMX-UHFFFAOYSA-N 307.357 2.723 0 1 DFAF Cc1cc2c(cc1F)[C@@H](c1cccc(S(C)(=O)=O)c1)NCC2 962142935 HIDOPMRFXAWTFV-QGZVFWFLSA-N 319.401 2.773 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@@H]1CCCS1)NCC2 962925396 MFHGZGNFEAIDNP-DOTOQJQBSA-N 304.459 2.645 0 1 DFAF COc1cccc(Cn2cc([C@H](O)c3ccc(C)cc3)nn2)c1 1772593112 JXVOWJIAPZZBJY-GOSISDBHSA-N 309.369 2.725 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1 13334828 IOIKXLOQSXQCSI-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF biogenic CC[C@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1 13475237 IRVOHUFHTRNURC-LXKVQUBZSA-N 321.384 2.991 0 1 DFAF CCCC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1 13488633 CQEFEELCRZPXCD-QGZVFWFLSA-N 302.418 2.627 0 1 DFAF COc1ccc([C@H](O)[C@@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589428 WGVFEYQMUJAWIJ-MSOLQXFVSA-N 311.337 2.773 0 1 DFAF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O 13470373 HGXZNIOSVPOXRE-HDOZPKFNSA-N 304.430 2.852 0 1 DFAF CO[C@]12CC[C@]3(C)[C@H](CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2 100802279 GSPOUNBASDQSLS-ZKXLYKBJSA-N 311.466 2.791 0 1 DFAF O=C(NC1CC1)c1cccc(-n2sc3ccccc3c2=O)c1 64560392 CBKCBBBQVSWLEX-UHFFFAOYSA-N 310.378 2.944 0 1 DFAF Cc1cccc(C)c1NC(=O)c1csc(COCCO)n1 61908859 UCUCKABWDKOWSZ-UHFFFAOYSA-N 306.387 2.521 0 3 DFAF Cc1cc(=O)oc2cc(OC(=O)CNc3nccs3)ccc12 72118109 KAJVBCIJWMRVHN-UHFFFAOYSA-N 316.338 2.575 0 1 DFAF NCCN1C(=O)S/C(=C\CCc2ccc(Cl)cc2)C1=O 82157396 WXJRSAKBKMIILB-BASWHVEKSA-N 310.806 2.811 0 1 DFAF O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1COc2ncccc21 146694135 SCNRLUJBKSJFAT-ZDUSSCGKSA-N 322.286 2.893 0 1 DFAF CN(C)CC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1 148860058 SWFPZMNSOVHJBG-HNNXBMFYSA-N 316.276 2.891 0 1 DFAF COc1ccc([C@H](O)c2ccncc2)c2cc(C(F)(F)F)nn12 96933412 PCHJMMCRUACMBB-CQSZACIVSA-N 323.274 2.838 0 1 DFAF COCCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1 96928141 UTLATNBNWPWWKI-UHFFFAOYSA-N 316.340 2.684 0 1 DFAF C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO)C3 257492752 NICDFCNOCPZHTJ-DROQDYNESA-N 308.462 2.867 0 1 DFAF endogenous,in-man COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(O)c1)[C@@H](C2)C3=O 587442340 KGNWLAWCJAQVGP-SGTLLEGYSA-N 312.321 2.898 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC1(COC1)C2 587607186 GOAWRDPCGSPLGJ-HNNXBMFYSA-N 324.332 2.903 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C)N(C)C(=O)C1)CC2=O 587474273 DQFOPJYSJYURFS-SFHVURJKSA-N 315.369 2.815 0 1 DFAF CCOC(=O)C[C@]1([C@@H](C)CC)NCCc2c1c(C(C)C)nn2C 962920360 MOVBHOKISKOZMX-SCLBCKFNSA-N 321.465 2.884 0 1 DFAF Cc1c(O)ccc2c1[C@H](c1cnc3ccoc3c1)N[C@H](C(=O)O)C2 963466705 DRLODTUNBRRYOB-GUYCJALGSA-N 324.336 2.530 0 1 DFAF CC(C)NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772572992 KMUUOYPWFYVESX-JOCQHMNTSA-N 312.421 2.877 0 1 DFAF Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1 5940411 QZFNYULCWRTRSJ-UHFFFAOYSA-N 316.368 2.955 0 1 DFAF CC(C)CCN1C[C@@H]2C[C@H](C(=O)Nc3ccccc3)[C@H](C1)O2 1857582372 FZHARNNILCDPKC-ULQDDVLXSA-N 302.418 2.761 0 1 DFAF O=C(C[C@H]1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]12)N1CCCC1 503831600 YIPXDIUOSYRSAU-OSYLJGHBSA-N 302.393 2.516 0 1 DFAF COc1cc(C(=O)O)c(C(=O)O)c2c1CC1(CCCCC1)O2 26639735 CBYULCYNOBIEDW-UHFFFAOYSA-N 306.314 2.729 0 1 DFAF CN(C)c1ccc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)cc1 1631709 GUYRKUKTQPPPFK-UHFFFAOYSA-N 308.337 2.990 0 1 DFAF CC(C)CC(=O)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356311827 JPODUFYYQDTCJM-CQSZACIVSA-N 302.374 2.790 0 1 DFAF CONC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100728432 XCODHUHUZYGDMD-LXTVHRRPSA-N 308.809 2.584 0 1 DFAF O=C(COc1ccc2[nH]c(=O)ccc2c1)Nc1ccc(F)cc1 28867830 PWPQPYBMDGWTKU-UHFFFAOYSA-N 312.300 2.685 0 1 DFAF COc1ccc(Nc2nc(-c3ccn(C)n3)cn3ccnc23)cc1 64540327 QSLPGSHFQOUVJX-UHFFFAOYSA-N 320.356 2.882 0 1 DFAF COc1cc([C@@H]2[C@H](C)C=C[C@@H]3[C@H](O)CCC[C@H]32)oc(=O)c1C=O 2356425816 SSSAXSWSFJNJIO-CXCJMXGLSA-N 318.369 2.528 0 1 DFAF OC[C@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1 29047523 DFJYJKJUDWOECT-SECBINFHSA-N 318.427 2.776 0 1 DFAF CCCNC(=O)[C@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61903624 XJYJKAQHAWEWTK-HKMNZKMDSA-N 300.402 2.607 0 3 DFAF COc1ccc(Nc2nc(N)n(-c3ccccc3)n2)cc1OC 72124608 FISHPRGCSGTDKZ-UHFFFAOYSA-N 311.345 2.610 0 1 DFAF COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1 217063069 SMVHCOBBHAPLPU-UHFFFAOYSA-N 316.320 2.952 0 1 DFAF CC[C@@H](C)[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 49046650 ZVPBSBNCFUFURP-RISCZKNCSA-N 312.435 2.591 0 1 DFAF Cc1cnc(N2CCOCC2)nc1N[C@H](C)c1ccc(F)cc1 82202286 QEQUAPUMVGBBIL-CYBMUJFWSA-N 316.380 2.934 0 1 DFAF Cc1ccc([C@@H](NC(=O)CCCN2CCCCC2)C(=O)O)cc1 95508146 SHSIKLNJPVXGHV-QGZVFWFLSA-N 318.417 2.503 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(CO)CC[C@H]12 255220501 IXZHIICSNOPYOQ-BOQFWQPGSA-N 306.446 2.932 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCc1cccc(Cl)c1 261095440 FGWZQVYETWFODL-LHKUXZHFSA-N 313.828 2.643 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587783334 OTJJPYTVQIDPKK-UHFFFAOYSA-N 322.324 2.527 0 1 DFAF Cc1cc(C)cc(OCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587565037 UXCQUUHEEVALFI-UHFFFAOYSA-N 320.356 2.734 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccnnc1 587588683 ULZUIOIMGADWNM-YJBOKZPZSA-N 320.304 2.885 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccnc(O)c2[nH]1 586915584 GBKCVYYPSBEENE-XIKOKIGWSA-N 323.352 2.880 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918547 OMIIKRVMSFUMPB-LSDHHAIUSA-N 310.313 2.799 0 1 DFAF CN(C)C(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587176204 HJGMYQDWBZXEOM-UHFFFAOYSA-N 323.331 2.947 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1ncnc2[nH]cnc12 587872443 MUEXZENOKSLSDD-UHFFFAOYSA-N 324.319 2.743 0 1 DFAF OCc1ccc(F)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587140026 FHYRAVIWZLJRNW-UHFFFAOYSA-N 300.289 2.633 0 1 DFAF N[C@H](N=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586909350 YMIDGNUZOFKFMF-VVVCHXIZSA-N 324.340 2.867 0 1 DFAF O=C(/C=C/c1nc2nc(Cl)c[nH]c-2n1)Nc1ccc(F)cc1 587166456 CWCJHKHJRZQMPA-AATRIKPKSA-N 317.711 2.749 0 1 DFAF O=C(Cc1ccccn1)N1CCc2[nH]nc(-c3ccccc3)c2C1 12432754 KKJVUUJQHLHNJV-UHFFFAOYSA-N 318.380 2.599 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@H]([C@H]14)[C@@H]2[C@H]53 169300545 SSQDVMAIIMMISV-DEXWELEZSA-N 309.409 2.994 0 1 DFAF CCOC(=O)[C@@H]1C(=O)C[C@H](C(C)(C)C)N(N=O)[C@@H]1C(C)(C)C 169306626 NVJYQDZZBOWRLL-UPJWGTAASA-N 312.410 2.951 0 1 DFAF CCN(C)c1nc(N(C)CCCN(C)C)nc2ccsc12 1911586488 AEGXLYKLRJUAFY-UHFFFAOYSA-N 307.467 2.535 0 1 DFAF Cc1ccc2nc3n(c2c1)[C@H](CNCc1nccs1)COC3 2356298797 BVFKDJHPWOVTJG-GFCCVEGCSA-N 314.414 2.662 0 1 DFAF CC[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@H]1C=CCCN1 27187211 HXSNICNYKHQFIP-UONOGXRCSA-N 319.401 2.862 0 1 DFAF Cc1cc([C@H](C(N)=O)c2ccc3c(c2)OCO3)c2ccccc2n1 26815675 HBEHERBGDLPFGC-GOSISDBHSA-N 320.348 2.889 0 1 DFAF COC(=O)c1ccc(C[C@@H](C)NC[C@H](O)c2ccccc2)cc1 29471799 HGAQACVANZGWKA-KDOFPFPSSA-N 313.397 2.727 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)C=CCC[C@@H]1O 2356588234 MIEWCUANQVMLSO-BVUBDWEXSA-N 312.406 2.757 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3[C@H](C(=O)O)[C@@H]12 2356701137 VLAWJXSKQNTJIT-IXKJSCDLSA-N 304.342 2.723 0 1 DFAF COc1cc(CNc2ncnc3c(C(C)C)n[nH]c23)ccc1O 72107504 LEYWRIGWVYPXFW-UHFFFAOYSA-N 313.361 2.803 0 1 DFAF C[C@@H](O)[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@@H]32 85662970 WNGWCVVDZAVOGU-WTMJQUOKSA-N 312.413 2.596 0 1 DFAF Cc1ccc([C@@](O)(C(=O)OC(C)C)[C@@H](O)c2ccccc2)cc1 95600282 YSWLRUMROQBDEN-HKUYNNGSSA-N 314.381 2.868 0 3 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1cccc(-c2ccccc2)c1 96283425 FNHPOSRYWDGXAJ-BLLLJJGKSA-N 311.337 2.894 0 1 DFAF CC[C@H]1[C@@H]2N3CC[C@H]1C(C(=O)O)=C1Nc4ccccc4[C@]12CC3 238782447 XKJUCFICKFIVIV-AFZXILKMSA-N 310.397 2.823 0 1 DFAF COc1cccc(C2=CC3=CC(=O)O[C@@]34C[C@@H]2N2CCCC[C@@H]24)c1 653708674 MSUYFFKTEPMSBG-NSHGMRRFSA-N 323.392 2.941 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1[C@H]2COC[C@H]21 587610172 PLEXERRVHVGQCU-FCCGEIHDSA-N 324.332 2.615 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cn3cccnc3n1)O2 587394305 TWWHETSUVPGCSW-KRWDZBQOSA-N 308.341 2.501 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1F 587137297 YAMWCSAOVJMCGW-CYBMUJFWSA-N 321.262 2.953 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](CNC(=O)C1CCC1)CC2=O 587471433 STMMPKPQQLNCDN-LBPRGKRZSA-N 317.385 2.595 0 1 DFAF CO/C(=C\N(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508782 BSMNXQLDLLHHRK-FEEIMYBTSA-N 301.386 2.949 0 1 DFAF C=C(NC(C)=O)c1nc2cc(Br)c(F)c(F)c2[nH]1 587203925 QLTJZVAPUSOETJ-UHFFFAOYSA-N 316.105 2.710 0 1 DFAF Cc1c(O)ccc2c1[C@](C1CCC1)(C1CC1)N[C@H](C(=O)O)C2 963474511 VGVFTIHYEQOVEF-KSSFIOAISA-N 301.386 2.705 0 1 DFAF CC(C)(C)c1n[nH]cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962920834 MJKXSJCODJAKCN-KBPBESRZSA-N 317.364 2.535 0 1 DFAF COC(=O)Nc1nc(N)nc(OCC2CCCCC2)c1N=O 13487062 PCHQRIWGWJCMKF-UHFFFAOYSA-N 309.326 2.594 0 1 DFAF O=C(c1ccccn1)N1CCC[C@H](c2cc3ncccc3[nH]2)C1 1857535747 BWWDNXKYAUAMIX-ZDUSSCGKSA-N 306.369 2.978 0 1 DFAF FCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1 1857539169 GSEMJTPMJBMBRO-QGZVFWFLSA-N 316.380 2.560 0 1 DFAF NC(=O)C[S@@](=O)Cc1ccccc1-c1ccc(Cl)cc1 36485756 NGKMIRWLVJBBBI-HXUWFJFHSA-N 307.802 2.741 0 1 DFAF COC(=O)C1=C[C@H](OC(C)=O)C(C)(C)C=C[C@@H](O)C(C)=CCC1 2356330149 PBHMEHISJHZTGB-CVEARBPZSA-N 322.401 2.701 0 1 DFAF O=C1c2cccc3cccc(c23)N1CC(=O)N1C[C@@H]2CC[C@H]1C2 66259789 SFWYDLMPHCAWOR-OCCSQVGLSA-N 306.365 2.811 0 1 DFAF Cn1nnc(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)n1 118365872 IYXFPLVXCRLSKZ-UHFFFAOYSA-N 307.144 2.641 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1 61907265 CBFDMESZJSLCEN-SFHVURJKSA-N 320.408 2.903 0 3 DFAF COC(=O)C1(C(=O)OC)C/C(C)=C(\C)SCCCS1 31860942 VPUNJGUYMDEJTM-MDZDMXLPSA-N 304.433 2.625 0 1 DFAF C[C@H]1NS(=O)(=O)c2ccc(F)cc2O[C@@H]1c1ccccc1 72137705 CYAUPLAYPGVRLG-BMIGLBTASA-N 307.346 2.626 0 1 DFAF N=C(N)NCCN(Cc1ccccc1)c1ccc(Cl)cc1 45193705 QLXRDFGMYIATHM-UHFFFAOYSA-N 302.809 2.830 0 1 DFAF CCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@@H]2CCN1C2 40776026 RFZWVABYIIVIJU-HWPZZCPQSA-N 300.358 2.584 0 1 DFAF O=C(NCC(=O)C1CCCCC1)Nc1ccc2nnsc2c1 95581580 WSDIXSOOWYIDBF-UHFFFAOYSA-N 318.402 2.962 0 1 DFAF COc1cccc(Cn2cc(CCNC(=N)N)c3ccccc32)c1 653786006 NHYYNPVVBHZAHU-UHFFFAOYSA-N 322.412 2.724 0 1 DFAF COc1ccc([C@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1 653700705 IVYSMGOPLAGZLP-SFHVURJKSA-N 321.380 2.924 0 1 DFAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cncnc2[nH]1 587080031 MQTJMIGSHYNZHL-NSHDSACASA-N 312.764 2.730 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCOCC2 587615878 HURPILSBYDBFLI-OAHLLOKOSA-N 312.321 2.903 0 1 DFAF CCOC(=O)[C@@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440336 GDPZWLYSDKJPHY-ACJLOTCBSA-N 318.369 2.791 0 1 DFAF Cc1nc(Br)sc1-c1nc2ccnc(N)c2[nH]1 587012255 VGTTYKUOFFHUMX-UHFFFAOYSA-N 310.180 2.735 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1c(C)nsc1N)[C@@H](C2)C3=O 587449462 APTQBRYGIUKZHJ-QFYYESIMSA-N 316.382 2.705 0 1 DFAF C=C(NOCCCC(=O)O)c1cccc(Br)c1F 957644940 UVOKUGQAIJGPAM-UHFFFAOYSA-N 318.142 2.945 0 1 DFAF CCO[C@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962905231 OZJYNRPSFQHJLO-YQQAZPJKSA-N 307.365 2.599 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(Cc1ccc(O)cc1)NCC2 962929905 IZRQGLPIXYKYJI-FQEVSTJZSA-N 324.424 2.698 0 1 DFAF Nc1nc(N)c2cc([S@](=O)c3ccc(Cl)cc3)ccc2n1 169315043 MKGRILAVIVZNIA-OAQYLSRUSA-N 318.789 2.614 0 1 DFAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1 146811932 NYJLXELRMWJXFN-UHFFFAOYSA-N 313.288 2.684 0 1 DFAF CN(CCO)Cc1nc2cccc(OCC3CCCCC3)c2[nH]1 1857613855 GXGYUAOXIFZVBY-UHFFFAOYSA-N 317.433 2.946 0 1 DFAF CC(C)N1CCCC[C@@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857586788 PPBVAKAMAWRIGL-GFCCVEGCSA-N 304.369 2.736 0 1 DFAF C[C@H](NC(=O)C[C@H]1Nc2ccccc2NC1=O)c1ccccc1 3057941 BBXMKLXKJDMVCH-BLLLJJGKSA-N 309.369 2.687 0 3 DFAF CCN(CC)C1=Nc2cc(OC)c(OC)cc2[S@@](C)(=O)=N1 101751072 CDSHERKFCBYUJG-OAQYLSRUSA-N 311.407 2.503 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4ccc(Cl)cc43)[C@@H]12 101270187 UKJJKBLWMYINRP-CAOSSQGBSA-N 309.752 2.820 0 1 DFAF Nc1cccc2c1C[C@H](O)[C@@H](N1CCC(c3ccccc3)CC1)C2 28236669 RDNZGIFRHJCAOF-SFTDATJTSA-N 322.452 2.977 0 1 DFAF O=C(C1=CCCCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26163320 YLBKZISOELSSOM-GOSISDBHSA-N 324.424 2.845 0 1 DFAF N=C(N)c1ccc(CCc2cc3cc(C(=N)N)ccc3o2)cc1 27870784 FOLVBIKBVBOFHH-UHFFFAOYSA-N 306.369 2.786 0 1 DFAF Cc1ccc2c(c1)nc1n2[C@H](CNC(=O)c2ccccc2)COC1 2356636841 XRWGQUNWYGOFHY-OAHLLOKOSA-N 321.380 2.846 0 1 DFAF COc1cc(OC)c2c(c1O)O[C@@H]1c3ccc(O)cc3OC[C@H]21 14763529 HBWPKRROSQFCEU-QLJPJBMISA-N 316.309 2.725 0 1 DFAF biogenic C[C@]1(c2cccc(Br)c2)N=C(N)[C@@H]2CCCCN21 96906045 QLBZERIANABSLV-JSGCOSHPSA-N 308.223 2.847 0 1 DFAF C[C@H]1CN(C#N)CCN1Cc1ccc(OC(F)(F)F)c(F)c1 618020209 LEMQQCCQQRLYOK-JTQLQIEISA-N 317.286 2.711 0 1 DFAF COc1cccc(CNCc2nc(O)c3cc(C)ccc3n2)c1 299827913 QGDJZPKWNFFIOT-UHFFFAOYSA-N 309.369 2.942 0 1 DFAF COc1ccc2[nH]cc([C@]3(O)C(=O)Nc4ccc(F)cc43)c2c1 299832131 RVYANCYXGUHSFP-KRWDZBQOSA-N 312.300 2.504 0 1 DFAF Clc1ncc(-c2nc3ccc(Br)nc3[nH]2)cn1 587086093 RSGIMTXGLOQQAT-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF Fc1ccccc1CCc1nc2nc(Br)c[nH]c-2n1 587151398 XZVMREADFMXPHM-UHFFFAOYSA-N 321.153 2.991 0 1 DFAF N[C@H](Cc1cscn1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587029984 XAMFYAKTRZSYRI-SSDOTTSWSA-N 314.201 2.964 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CSC2 587620137 XQSCJUUQHTYING-ZDUSSCGKSA-N 300.335 2.839 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4cncn14)[C@@H](C2)C3=O 587434741 AIVZXBCUOJAWQC-UGSOOPFHSA-N 306.321 2.832 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@]3(C)C1(O)CCCC1 963054353 IHCZUEDEONZUKS-SFHVURJKSA-N 312.413 2.909 0 1 DFAF O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1 12479261 FECAREAXXGJNMX-ZDUSSCGKSA-N 309.387 2.539 0 3 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 169373575 KOZSZPHYRMXVGE-UNKNVVLUSA-N 304.361 2.965 0 1 DFAF CCCc1nnc(SCC(=O)N2CCCC[C@@H]2C)n1CC 1355888 XLCSQXZOQUPNCW-LBPRGKRZSA-N 310.467 2.744 0 3 DFAF O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 3955868 YIKSKSKJSPXAKN-IBGZPJMESA-N 322.412 2.609 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H]1CCCC[C@@H]1O 4214655 LQYBHCQQXUNUQQ-ZQIUZPCESA-N 310.438 2.769 0 1 DFAF COc1cc(C[S@](=O)c2ccc(O)cc2)cc(OC)c1OC 6403580 VXIHXSAKWFINBO-JOCHJYFZSA-N 322.382 2.726 0 1 DFAF O=C(O)c1cc(Cl)cc2c1N[C@]1(N2)C(=O)Nc2ccccc21 6583469 VAOMJLCKEPRMGO-HNNXBMFYSA-N 315.716 2.681 0 1 DFAF CCC1(CC)C[C@@H](CN2CCN(c3ccccc3)CC2)OC1=O 103212822 FPZZGZJGIWSNOL-KRWDZBQOSA-N 316.445 2.931 0 1 DFAF Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2 28236674 RDNZGIFRHJCAOF-NHCUHLMSSA-N 322.452 2.977 0 1 DFAF CC[C@H]1CC[C@@H](CC(=O)OC)c2cc(S(=O)(=O)O)ccc21 2356844280 NTEVHCRIRQXHIY-QWRGUYRKSA-N 312.387 2.867 0 1 DFAF Cc1cc2c(cc1Cl)SC1=NCCCN1S2(=O)=O 34165512 KZQJOFNYNYOMME-UHFFFAOYSA-N 302.808 2.505 0 1 DFAF CC(C)OCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1 45366279 FRHCUERMLPXPBY-LCYFTJDESA-N 307.371 2.814 0 1 DFAF COc1cc2c(c3c1C=C[C@@](C)(CCC(=O)O)CO3)C(=O)OC2 238769058 ZIQFNVYQHGVRCV-KRWDZBQOSA-N 318.325 2.642 0 1 DFAF O=C1N[C@@H]2S[C@@H]3CCCC[C@@H]3[C@H]2C(=O)N1Cc1ccco1 618016460 PMOBLZIXKBLPCR-UMSGYPCISA-N 306.387 2.579 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)ncc1O)[C@@H](C2)C3=O 587421698 RDAITCBMWDXGGO-MGPLVRAMSA-N 317.728 2.938 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)cc1OC)[C@@H](C2)C3=O 587444538 UNPJROQEQUDFSZ-UGSOOPFHSA-N 312.321 2.898 0 1 DFAF O=C1O/C(=C/c2nc3cc4nc(O)[nH]c4cc3[nH]2)c2ccccc21 586905884 FXSWRIQMMIQJLU-VGOFMYFVSA-N 318.292 2.813 0 1 DFAF COC(C[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1)OC 587399222 HEDXYJNBLSNWIC-KRWDZBQOSA-N 307.390 2.946 0 1 DFAF Cc1nc(C)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)s1 587653921 OHRNAOKTXPKFMY-UHFFFAOYSA-N 319.773 2.812 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1nocc1C)N(C)[C@@H](C)C2 962558932 AXESWUWEDDQTLH-APPDUMDISA-N 302.374 2.966 0 1 DFAF CC(=O)Nc1cccc(C2=Nc3ncnn3[C@H](c3ccco3)C2)c1 13122831 UGKQYHVGIDJMCG-HNNXBMFYSA-N 321.340 2.943 0 1 DFAF Cc1ccc(-n2cc(CN3C(=O)COc4ccccc43)nn2)cc1 1857762139 MLILFGHRPULMDA-UHFFFAOYSA-N 320.352 2.501 0 1 DFAF Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)on2)c1 419445 MFMVQDDZBSPGLO-UHFFFAOYSA-N 301.346 2.957 0 3 DFAF CS(=O)(=O)c1ccc2sc(NC(=O)c3ccco3)nc2c1 2471630 QOUVYRDRRHZPGD-UHFFFAOYSA-N 322.367 2.545 0 1 DFAF c1cncc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1 4258590 QBNWTWWPXGKOQM-UHFFFAOYSA-N 306.325 2.879 0 1 DFAF COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1 103181479 QONYAODXPBSQLF-UHFFFAOYSA-N 322.342 2.706 0 1 DFAF CC(C)(O)[C@@H](O)CCc1c2ccoc2cc2oc(=O)ccc12 2356556605 HRWVKZXRZVVBLP-HNNXBMFYSA-N 302.326 2.604 0 1 DFAF CCC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O 15256837 QMPRONCZOTVKKI-HUUCEWRRSA-N 310.390 2.816 0 1 DFAF biogenic Cc1cc(=O)oc2ccc(N3C(=O)c4ccccc4C3=O)cc12 1911572171 PFXORRSMKUKNHD-UHFFFAOYSA-N 305.289 2.902 0 1 DFAF FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 96915349 OFUUNEHWCRLLFZ-JKOKRWQUSA-N 316.323 2.852 0 1 DFAF O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1ccccc1 95585994 BCRLHAKVXNWPJC-KPKJPENVSA-N 318.376 2.772 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(N)ncc2[nH]1 586915275 CARQOSKGJFCFEY-KPZWWZAWSA-N 322.368 2.757 0 1 DFAF COc1ccc(C=O)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587787609 WKIMPGPTBBZUFU-UHFFFAOYSA-N 308.297 2.633 0 1 DFAF COc1cc(C)ccc1OCc1nc2ccc(C(=N)N)cc2[nH]1 587564277 QITUSLZHIBCZSP-UHFFFAOYSA-N 310.357 2.743 0 1 DFAF N[C@H](c1nc2ccc(C(=O)O)cc2[nH]1)c1ccc(F)cc1F 587151051 PNQNOEAFTXGXTD-ZDUSSCGKSA-N 303.268 2.587 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2COC2)N1 587836497 VYYLTHBKOTXTPJ-UHLUBPPHSA-N 300.171 2.810 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc4n[nH]c(C)c4c1)[C@@H](C2)C3=O 587441182 RULZYIJZQJUMIW-SUMWQHHRSA-N 321.336 2.764 0 1 DFAF Cc1ncc(-c2nc3ncc[nH]c-3n2)c(C)c1Br 586979354 LHBSXXGTQFEGPI-UHFFFAOYSA-N 304.151 2.746 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@](C)(CCC(C)(C)O)c3cccc1c32 963030540 NWMDZFCMFMTHOS-XIKOKIGWSA-N 302.418 2.506 0 1 DFAF COc1cc(-c2cc(OC)c(OC)c(OC)c2)cc(C=O)c1O 169699578 WQBKOPNVRWQKAB-UHFFFAOYSA-N 318.325 2.906 0 1 DFAF COc1cc(C(C)C)c(C(=O)CSc2nc(=N)[nH][nH]2)cc1C 1857580301 YKCJCADPLZPGQE-UHFFFAOYSA-N 320.418 2.633 0 1 DFAF CCCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21 28883910 DTKSDPDNLXRNSS-UHFFFAOYSA-N 308.447 2.723 0 1 DFAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1ccc2ccccc2c1 64512047 NAXZAHFPAICETF-QKPAOTATSA-N 311.337 2.657 0 1 DFAF CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@](C)(O)C=C[C@H]1C(C)C 2356464579 OUCNKNHXKXRVQX-UXLLHSPISA-N 310.390 2.692 0 1 DFAF C[C@]12C[C@H](O)[C@H](N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356474406 QPRBHGIRKWZUFJ-GVJJLUTMSA-N 305.462 2.896 0 1 DFAF CNCCN1CCSc2cc(NC(=N)c3ccco3)ccc21 113972352 BJGPKICVFJPRCS-UHFFFAOYSA-N 316.430 2.849 0 1 DFAF CC[C@@H]1CN2CC[C@@]34C[C@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14 2356525318 NCXOMHRGWONSOH-MFHIXDMVSA-N 324.424 2.911 0 1 DFAF COc1cc(O)cc2c1CCN1CCC3=CC[C@H](OC)C[C@@]321 5999030 RDXIEGVPUDECJS-KBXCAEBGSA-N 301.386 2.593 0 1 DFAF biogenic CCCCOCCn1c(N2CCN(C)CC2)nc2ccccc21 38142547 WVPCZNLUIGFXLI-UHFFFAOYSA-N 316.449 2.605 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 34801302 YHFQMWFGXWPJJT-IIPNIUTLSA-N 303.446 2.987 0 1 DFAF NC(=O)c1cc2cc([C@]3(Cc4ccccc4)CCNC3)ccc2[nH]1 40862253 CRTQNTKRJCYBET-FQEVSTJZSA-N 319.408 2.741 0 1 DFAF CCC(C)(C)C(=O)Nc1cnc(C)c(CN2CCOCC2)c1 45262085 JPYFZZUFONYMCU-UHFFFAOYSA-N 305.422 2.597 0 1 DFAF CCN1CCN(c2ncc(C)c(NC3CCCCC3)n2)CC1 82202027 AGOFOUFDYBFYHQ-UHFFFAOYSA-N 303.454 2.672 0 1 DFAF CC(C)N1CCC[C@H](c2nc3c(C(N)=O)cccc3[nH]2)CC1 40392839 FXBMDRVJDXWALE-LBPRGKRZSA-N 300.406 2.640 0 1 DFAF CCOC(=O)CC[C@@H]1CNc2cccc(OC(=O)N(C)CC)c21 95564746 OMYUVLKSTFNCJN-GFCCVEGCSA-N 320.389 2.990 0 1 DFAF O=C(O)c1cn(Cc2ccc(Cl)c(Cl)c2)cc(O)c1=O 653895798 VSLLDGVLRHLWCY-UHFFFAOYSA-N 314.124 2.607 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(F)cnc2[nH]1 587043444 QQKKHHDVMZIJJD-SNVBAGLBSA-N 308.382 2.717 0 1 DFAF OCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586894755 TVTDOVJTQJXDDA-UHFFFAOYSA-N 309.085 2.879 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(OC)n1)[C@@H](C2)C3=O 587434988 CEJPAEHLMINQPY-KPZWWZAWSA-N 311.337 2.762 0 1 DFAF COC(=O)C[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1C 587398207 DDAJGBJBXYAYAI-OAVHHTNSSA-N 317.385 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1n[nH]c4cc(N)ccc14)[C@@H](C2)C3=O 587439106 JLLATUQERGAOCT-KPZWWZAWSA-N 321.336 2.642 0 1 DFAF COc1cncc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587035900 WIVZCHGJKKCHEI-NSHDSACASA-N 301.371 2.885 0 1 DFAF C[C@]1(c2c[nH]c(=O)cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587513710 FCWRGBQPXLOFHG-GOSISDBHSA-N 310.353 2.529 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(F)cc2[nH]1 586962024 NPQSEGBKOSJKBX-LURJTMIESA-N 305.338 2.633 0 1 DFAF CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587634203 UNBFTUIPYZJJKZ-UHFFFAOYSA-N 310.272 2.576 0 1 DFAF CCOC(=O)[C@@H]1[C@H](C)CC=C[C@]12NCCc1c(C)ccnc12 963083432 CCSGOJRONWTEDA-XUWXXGDYSA-N 300.402 2.506 0 1 DFAF COC(=O)c1cc(NCc2cc(OC)ccc2OC)ccc1O 13732205 SDVVEJQOJJTQBH-UHFFFAOYSA-N 317.341 2.808 0 1 DFAF COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1 426661 UOJNPPIBMFRDNJ-UHFFFAOYSA-N 321.262 2.752 0 3 DFAF Cc1cccc2c(=O)c(NC(=O)NCc3cccnc3)c[nH]c12 6746721 ZUFFAAIFBZDIMW-UHFFFAOYSA-N 308.341 2.553 0 1 DFAF COc1ccc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2c1 59185346 XIQPDIUHKIOZOL-UHFFFAOYSA-N 314.385 2.819 0 1 DFAF Clc1ccc([C@H]([C@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186431 GXEUBSDSOQUBMV-HZPDHXFCSA-N 312.760 2.920 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 61926651 HLQYTKUIIJTNHH-CCVCDOCQSA-N 306.446 2.930 0 3 DFAF endogenous,in-man CCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc3ccccc23)C1 61902960 KPQZAYDUORWOPO-IBGZPJMESA-N 310.397 2.828 0 3 DFAF Cc1cc(-c2ccccc2)nnc1NCCN1CCOC[C@H]1C 27618443 XPBMAZMAUFVADB-OAHLLOKOSA-N 312.417 2.585 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3[C@H](C(=O)O)[C@H]12 2356701135 VLAWJXSKQNTJIT-CLROSIBMSA-N 304.342 2.723 0 1 DFAF COc1ccc2c(c1)OC[C@@H](Cc1ccc(O)c(OC)c1)C2=O 3198543 OFAYBXSZQCUARK-GFCCVEGCSA-N 314.337 2.843 0 3 DFAF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2O 6067930 ZCXLTIZTHGOSFH-CUURYPBKSA-N 306.446 2.932 0 1 DFAF biogenic C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1 45497312 GVGOZYJHWUIVHV-ZDUSSCGKSA-N 319.453 2.589 0 1 DFAF CC(C)C[C@H](N)C(=O)NCCCNc1nsc2ccccc12 45369297 QXASPZCJGDLZDK-ZDUSSCGKSA-N 320.462 2.588 0 1 DFAF C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@@]13C 254048059 VFPMCLQMAUVEHD-QIDIYTRFSA-N 306.446 2.930 0 3 DFAF CCOC(=O)Cc1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025876 SIFPQYDOHMKULE-OAHLLOKOSA-N 315.398 2.778 0 1 DFAF COC(=O)c1cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2cn1 587196633 WQPSMMVLCDJOOR-NSHDSACASA-N 324.384 2.962 0 1 DFAF Cc1nccc2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc12 587043355 QBBDWGLOOVBXJF-NSHDSACASA-N 304.419 2.886 0 1 DFAF Cc1cc(OCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)no1 587873857 OKHKRKBQASVQHG-UHFFFAOYSA-N 315.260 2.811 0 1 DFAF Nc1ncccc1Cc1nc2ccc(Br)c(O)c2[nH]1 587254900 SHWQQBABXOZLJY-UHFFFAOYSA-N 319.162 2.599 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1cccs1)O2 587413832 PPVMNIKTNKJARV-HNNXBMFYSA-N 303.339 2.584 0 1 DFAF O=Cc1ccc(OCCc2nc3cc4c(cc3[nH]2)OCO4)cc1 587566218 AVPRCDMPBBWKPS-UHFFFAOYSA-N 310.309 2.726 0 1 DFAF COC(=O)[C@@H](NC(=O)c1cc2cc(OC)ccc2s1)C(C)C 1772588236 YUEMWNZXKJSOMQ-AWEZNQCLSA-N 321.398 2.837 0 1 DFAF COc1ccc([C@@H]2C[C@](C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1 1772608072 FHRQDQYEUHIJDR-ILOCAZANSA-N 304.386 2.603 0 1 DFAF CC(C)NC(=O)Cn1c(-c2cncs2)nc2ccccc21 201474690 WOHBJHVSULWDAK-UHFFFAOYSA-N 300.387 2.684 0 3 DFAF O=C(NCCc1nc2cc(Cl)cnc2[nH]1)c1ccccc1 1857534996 XDMLMAQHYXPBEV-UHFFFAOYSA-N 300.749 2.584 0 1 DFAF CC(=O)Nc1ccc2nc(O)n(C3CCCCC3)c(=O)c2c1 1857616508 QHCJNGWYUGMPRR-UHFFFAOYSA-N 301.346 2.566 0 1 DFAF Cc1ccc2c(ccn2S(=O)(=O)c2ccsc2C(=O)O)c1 28380335 VDHJCWTUUPTZSP-UHFFFAOYSA-N 321.379 2.946 0 1 DFAF CC(C)NC[C@@H](O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1 26016603 DIFPNTUPRBQRMJ-OAHLLOKOSA-N 317.433 2.938 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3[C@H](C(=O)O)[C@H]12 2356701022 QHPVPUPVZBFPFO-CLROSIBMSA-N 304.342 2.723 0 1 DFAF CO[C@@H]1C=C[C@H]2CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 13406456 PMBXAKHNZRLXJE-QMTMVMCOSA-N 313.397 2.854 0 1 DFAF biogenic Cc1ccc2ccc(C(=O)NC(=O)c3ccccc3O)c(O)c2n1 40891587 JBCLBLNCZZPOPM-UHFFFAOYSA-N 322.320 2.525 0 1 DFAF O=c1[nH]c2ccccc2c2c(=O)n(-c3ccccc3Cl)[nH]c12 137045278 MRHLTPHKARYESP-UHFFFAOYSA-N 311.728 2.814 0 1 DFAF CCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@@H]2C1 45393847 LOODWSOHSDGHAH-INIZCTEOSA-N 304.434 2.719 0 1 DFAF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@]12Nc3ccccc3[C@@]1(O)CCO2 238771961 HJCHMEIRSLPQPH-JCZGSWPSSA-N 314.429 2.537 0 1 DFAF CO[C@@H]1Cc2ccncc2C2(CCN(CCC(C)C)CC2)O1 299839731 SXHHRIVJZPRJCX-KRWDZBQOSA-N 304.434 2.964 0 1 DFAF COc1ccc(-c2nnc3nc(O)c4ccccc4n23)cc1OC 653702303 URUUJIHTBZHLRM-UHFFFAOYSA-N 322.324 2.667 0 1 DFAF COc1ccccc1CC(=O)c1nc2c(C(=O)O)cccc2[nH]1 587932267 WUCGZLRAPHKAGP-UHFFFAOYSA-N 310.309 2.695 0 1 DFAF COc1cc(C)c(N)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587249970 QNEAGYYDBLERPQ-UHFFFAOYSA-N 311.341 2.900 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cccnc1)O2 587384906 AAJPYTVSWOVGJM-FNQPIQQGSA-N 323.396 2.908 0 1 DFAF CC(=O)N[C@H](Cc1nc2ccc(C)nc2[nH]1)c1ccc(C)cc1 587216544 FCCZLSSRCQJLNZ-MRXNPFEDSA-N 308.385 2.995 0 1 DFAF Nc1nccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12 587081806 VJEYCIGMJBJZKK-UHFFFAOYSA-N 315.764 2.794 0 1 DFAF COC(OC)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587793362 NRJWLZIMFDMLTK-JVXZTZIISA-N 318.186 2.782 0 1 DFAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587583183 ULNSAYUPEFPRAI-YJBOKZPZSA-N 322.320 2.829 0 1 DFAF CCOC(=O)[C@@H]1[C@@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587400974 SSKYOFMENALSCN-GYOIFBIXSA-N 317.385 2.890 0 1 DFAF CCOC(=O)[C@@H]1CC[C@H](C)C[C@]12NCCc1ccc(O)cc12 963342648 QYUKABYNDKAWEK-QITLCBANSA-N 303.402 2.733 0 1 DFAF CC[C@@]1(C2(C(=O)OC)CCC2)NCCc2c1c(C(C)C)nn2C 962915581 AMVMMMMXYSHCKO-GOSISDBHSA-N 319.449 2.638 0 1 DFAF Cc1cc2c(cc1F)[C@](C)(c1cccc(NC(=N)N)c1)NCC2 962088198 DCZUNHBZNUTIBK-SFHVURJKSA-N 312.392 2.849 0 1 DFAF CCN1C[C@@H]2C[C@H](C1)C21NCCc2c(OC)ccc(Cl)c21 963258629 PQIRJGSOPJAYOM-GTKHYJCHSA-N 306.837 2.661 0 1 DFAF COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@H]21 5699798 PSCUSBHTWIZHDR-FVQBIDKESA-N 302.418 2.545 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(Cl)nc2)[C@@H]1C 5839337 WALAIACBLRXHMO-LOWVWBTDSA-N 324.808 2.833 0 1 DFAF COc1cccc(OC)c1-c1cnnc(NCc2ccncc2)n1 12432931 ROXDIEATEQDTGC-UHFFFAOYSA-N 323.356 2.563 0 1 DFAF CC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc2ccccc2[nH]1 13588046 HXHUQJQWCYKPDY-GUYCJALGSA-N 320.396 2.931 0 1 DFAF CCC(=O)NCc1[nH]c2cc(OC)ccc2c1Br 13863807 BNBJOVOLBQVUBD-UHFFFAOYSA-N 311.179 2.965 0 1 DFAF c1ccc(OCCNC[C@]2(c3ccccc3)COCCO2)cc1 1857549109 WCJZQKCKZHTYBG-LJQANCHMSA-N 313.397 2.597 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@H]1OC(C)=O 2356417098 QHXMFFURBASZNH-MIGQKNRLSA-N 312.406 2.757 0 1 DFAF CCCN1C(=O)c2ccccc2S(=O)(=O)c2ccccc21 6380381 NZWVRMQAAMOLTK-UHFFFAOYSA-N 301.367 2.890 0 1 DFAF CCOC(=O)[C@@H]1C(=O)C[C@@H](C(C)(C)C)N(N=O)[C@@H]1C(C)(C)C 103219019 NVJYQDZZBOWRLL-XQQFMLRXSA-N 312.410 2.951 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@@H]2CC[C@@H]1C2 100654001 GCEUBBGDHJJDSY-XKVFNRALSA-N 316.401 2.959 0 1 DFAF CCCOCCCNC(=S)Nc1ccc(C(=O)OC)cc1 33925127 HMYIURZMWUZORD-UHFFFAOYSA-N 310.419 2.576 0 1 DFAF CCO[C@H](C)OC(CO[C@H](C)OCC)CO[C@H](C)OCC 33839267 NSVOKCWMHBVBIU-MCIONIFRSA-N 308.415 2.552 0 1 DFAF endogenous,in-man COCCN(CCOC)Cc1cc(=O)oc2cc(C)cc(C)c12 72137646 YXPVPJIDDOIANN-UHFFFAOYSA-N 319.401 2.505 0 3 DFAF C[C@H](c1ccc2[nH]ccc2c1)n1nnc2c(N)nc(C3CC3)nc21 84690236 QABRXFRQVAFEGX-SECBINFHSA-N 319.372 2.772 0 1 DFAF COc1ccc([C@](O)(CC[Si](C)(C)C)Cn2cncn2)cc1 196047278 UQUSELPXMXMCAB-INIZCTEOSA-N 319.481 2.903 0 1 DFAF C[C@@H]1CN(c2ccccn2)CCN1C(=O)[C@H]1CC[C@H](C)CC1 261100000 GDNKWYGZPSRVTP-BZUAXINKSA-N 301.434 2.945 0 1 DFAF CCCN1C(=O)C(Cl)=C(Cl)[C@@]1(O)Cc1ccc(F)cc1 653729331 QSJBFCQRTUQSPB-AWEZNQCLSA-N 318.175 2.998 0 1 DFAF COC(=O)C[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587398224 DFRSVDLEMCJORU-GTNSWQLSSA-N 303.358 2.644 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnc3nccnc13)O2 587396085 WSABLMUZEPWSFA-AWEZNQCLSA-N 306.325 2.622 0 1 DFAF C[C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347963 CGUIRCDCZHYROS-NVXWUHKLSA-N 302.301 2.641 0 1 DFAF CCOCc1ccc(-c2nc3nc(Br)c[nH]c-3n2)o1 586902141 AOENTMHSYHVCBT-UHFFFAOYSA-N 323.150 2.864 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccnnc1 587588681 ULZUIOIMGADWNM-QAPCUYQASA-N 320.304 2.885 0 1 DFAF Oc1nc(O)c2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2n1 587085628 XSCXGEOUBVJREG-UHFFFAOYSA-N 313.704 2.633 0 1 DFAF Cc1ccc([C@@H]2SCC(=O)N2c2nnc(S)s2)cc1 1857638995 VGXMOTXNDBDEBG-JTQLQIEISA-N 309.441 2.914 0 1 DFAF COc1ccc([C@H]2C[C@@](C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1 1772608071 FHRQDQYEUHIJDR-DUQPFJRNSA-N 304.386 2.603 0 1 DFAF Fc1cccc(CNC(=S)N2CCC(c3cnc[nH]3)CC2)c1 13808020 RFUYTPUAXNJWCV-UHFFFAOYSA-N 318.421 2.803 0 1 DFAF COc1cc2c(cc1O)-c1cc3ccc(O)c(OC)c3c[n+]1CC2 14636436 BENXORZPKXUGMY-UHFFFAOYSA-O 324.356 2.779 0 1 DFAF biogenic,in-vitro Cc1cc(-c2ccnn2C)cc2c1nnn2-c1cccc(O)c1 1857601149 VZLDLWCQRSMNGU-UHFFFAOYSA-N 305.341 2.835 0 1 DFAF Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1 3815019 BBVNYSAAUUALLQ-UHFFFAOYSA-N 316.368 2.955 0 1 DFAF O=C(NCc1ccccc1)c1cnn2c1N[C@H](c1ccccc1)C2 28704430 BRFVWGURYXMMJB-KRWDZBQOSA-N 318.380 2.980 0 1 DFAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@H]2c2ccc(F)cc2)no1 58047711 GEORGDCCIGXKRE-UKRRQHHQSA-N 301.321 2.632 0 1 DFAF O=C(CCc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12 103221359 QDXGYTLWWZYIRT-UHFFFAOYSA-N 324.380 2.871 0 1 DFAF Cc1c2c(c(CO)n1-c1ccccc1)C(C)(C)C[C@@]2(C)C(N)=O 28007283 FEARIYLTTLZTIZ-LJQANCHMSA-N 312.413 2.702 0 1 DFAF Cc1cccc(NN2C=N[C@@H](C)[C@H]2c2cccc(C(N)=O)c2)c1 29333955 ZEQTZFCIBIZDGY-GUYCJALGSA-N 308.385 2.895 0 1 DFAF CSC=CC(=O)N1CCC[C@@H]1NC(=O)C=Cc1ccccc1 2356552672 YLMPRYKWNQIADE-OAHLLOKOSA-N 316.426 2.641 0 1 DFAF C[C@@H](OC[C@H](O)CN1CCc2ccccc2C1)c1cccnc1 219757656 KVAOYJNUAUWPPC-DNVCBOLYSA-N 312.413 2.578 0 1 DFAF Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cn1 145159925 VXKVTHRQKWDSKU-UHFFFAOYSA-N 324.388 2.933 0 1 DFAF COc1cc(OC(=O)/C=C/c2ccc(O)cc2OC)ccc1O 299818745 ALZIZYIMYKBXOC-XBXARRHUSA-N 316.309 2.734 0 1 DFAF CC[C@]1([C@@H]2CCCNC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442506 YLIGDJKNRAYZHU-RVZJWNSFSA-N 301.386 2.591 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(C)ccc41)[C@@H](C2)C3=O 587437834 AOYYLMQXXODKNV-DJJJIMSYSA-N 321.332 2.599 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](O)C(C)(C)C1)[C@@H](C2)C3=O 587451154 PFBKBSCBHPRWDA-XAYKYTGQSA-N 302.370 2.752 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncccn1 587586620 KWBDDQSLCFTVJD-PBHICJAKSA-N 320.304 2.885 0 1 DFAF Cc1cc(Br)cc2nc([C@H](O)C(C)(C)CO)[nH]c12 586905197 ZHODQFKEWWKFHP-NSHDSACASA-N 313.195 2.686 0 1 DFAF O=C(O)C[C@@H](NC(=O)c1ccc(F)cc1)c1ccccc1F 41532141 DWOQYNUCVKGBHE-CQSZACIVSA-N 305.280 2.911 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586917891 HQNAQVPHRQNEMG-HNNXBMFYSA-N 310.309 2.862 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=N)N)cc1)O2 587392388 YQWFDNPSCDHIHM-SFHVURJKSA-N 324.384 2.763 0 1 DFAF CCOC(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587024574 CMOXROVOJOJGTO-CYBMUJFWSA-N 301.371 2.849 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1csnn1 587872132 IACTUBPFIVDEOK-UHFFFAOYSA-N 318.333 2.628 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@H]2c1cc(=O)c(OC)co1 963257422 KABOLVJUQHJMBW-INIZCTEOSA-N 321.760 2.546 0 1 DFAF CN1CCN(C[C@H](OC(=O)c2ccccc2)c2ccccc2)CC1 95696527 CUBOFVZSQJNNRB-IBGZPJMESA-N 324.424 2.832 0 1 DFAF COc1cc(O)cc2c1C(=O)C[C@H](c1c(O)cccc1O)O2 14728096 LUSOAMBDAXTEBX-CQSZACIVSA-N 302.282 2.519 0 1 DFAF biogenic,in-vitro COC(=O)N1C(=O)[C@](CC(C)C)(c2ccccc2)N1C(=O)OC 15924775 PCIUZCZLNGIZPT-INIZCTEOSA-N 320.345 2.520 0 3 DFAF COc1cn(CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O 204022641 BMMJCDCWVKGXCA-UHFFFAOYSA-N 322.368 2.515 0 1 DFAF O=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)o1 1857543007 QMMJCXJVUFNOTC-UHFFFAOYSA-N 315.251 2.886 0 1 DFAF COc1ccc(C[C@@H]2COc3cccc(OC)c3C2=O)cc1O 1857643826 SWFFGUUJFRUCJN-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF O=C(O)[C@H]1CN(C(=O)c2ccccc2)c2cc(Cl)ccc2O1 6751733 LKQNGFVHWMFNDY-CQSZACIVSA-N 317.728 2.832 0 3 DFAF CC(C)n1nc(-c2cc(F)c(O)cc2F)c2c(N)ncnc21 8581952 DYEJYFAQYRMVFS-UHFFFAOYSA-N 305.288 2.640 0 1 DFAF O=C1O[C@@H](c2ccccc2)C(=O)N1CCNc1ccc(F)cc1 103208620 OOABNOYHGDFZSJ-HNNXBMFYSA-N 314.316 2.958 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@H]3CC[C@@H]12 26387499 YHFQMWFGXWPJJT-DHHVXVLRSA-N 303.446 2.987 0 1 DFAF COC(=O)C=CC=C[C@H](O)CC=CCCC[C@@H](C)OC(C)=O 2356444050 IHWLIPULVCVMGO-GDBMZVCRSA-N 310.390 2.701 0 1 DFAF CN1CCc2cc3c(c4c2[C@]1(C)C(=O)c1cc(O)ccc1-4)OCO3 2356663426 GIONINGVLGZFDK-LJQANCHMSA-N 323.348 2.687 0 1 DFAF CN1c2ccccc2CN2CC[C@@H](OC(=O)c3ccccc3)[C@@H]21 2356846368 ONHMSMSLDWTQEP-QZTJIDSGSA-N 308.381 2.894 0 1 DFAF CC(C)n1nc(-c2cc(F)c3cn[nH]c3c2)c2c(N)ncnc21 64527667 VVLOLXBDTFEURK-UHFFFAOYSA-N 311.324 2.672 0 1 DFAF COc1ccc([C@@H](O)[C@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589429 WGVFEYQMUJAWIJ-ZWKOTPCHSA-N 311.337 2.773 0 1 DFAF biogenic O=C(NCc1ccc(F)cc1Cl)[C@H]1COc2ncsc21 220865591 AMLZCGQAJVDEFO-VIFPVBQESA-N 312.753 2.728 0 1 DFAF O=S1(=O)N=C(NC2CCCCCCC2)O[C@H]2CCCC[C@H]21 96273954 LBVPWYZJHJHYOJ-UONOGXRCSA-N 314.451 2.716 0 1 DFAF CN(C)C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1 96258101 QVDHPSYKBHTKDV-UHFFFAOYSA-N 309.329 2.662 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(CC(=O)O)c1)O2 587406053 DPNLSFTZOFVMPW-MRXNPFEDSA-N 311.337 2.911 0 1 DFAF COc1nccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c12 587052384 RGQPVZLYCHBZDM-SNVBAGLBSA-N 318.764 2.568 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccccc2[nH]1 587232270 VMGLGEPLQGYUDI-OLZOCXBDSA-N 301.390 2.599 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cccs1)NCC2 962925764 QRZAJICEBKKZFV-KRWDZBQOSA-N 300.427 2.859 0 1 DFAF COc1c(C(=O)O)cccc1C(=O)NCc1cccc(Cl)c1 205646708 HTUDPBWYUBAZSU-UHFFFAOYSA-N 319.744 2.977 0 1 DFAF O=C(NN1CCCCC1)c1ccc(C2CC2)c(OCC2CC2)n1 150234013 ZPNRAEKTHGIQPK-UHFFFAOYSA-N 315.417 2.879 0 1 DFAF Fc1ccc2c(c1)N=C(N1CCNCC1)c1cscc1N2 27980386 KCDNCLYFJGYPTF-UHFFFAOYSA-N 302.378 2.928 0 1 DFAF CCCc1cc(O)n2nc(NCc3ccc(CC)cc3)nc2n1 6138999 TWEWWNCORKQCBU-UHFFFAOYSA-N 311.389 2.957 0 1 DFAF Nc1nc(-c2ccccn2)c2cnn(Cc3ccccc3F)c2n1 29046404 LOJKDRXNZHPENN-UHFFFAOYSA-N 320.331 2.658 0 1 DFAF NCc1ccc(NC(=O)c2ccc3cc(C(N)=O)ccc3c2)cc1 73198867 YRYCLAOHZYWXCQ-UHFFFAOYSA-N 319.364 2.650 0 1 DFAF CCOc1ccc2c(c1)[C@@H]1N=CN(Cc3ccccc3)C(=O)[C@@H]1N2 40980444 PGCLWGGJKBJFDF-ZWKOTPCHSA-N 321.380 2.991 0 1 DFAF C[C@H]1c2[nH]c3ccc(Cl)cc3c2C[C@@H]2C(=O)N(C)C(=S)N12 95586370 VWFDLGNQAALYOE-JVXZTZIISA-N 319.817 2.866 0 1 DFAF CC[C@@H](C)Oc1cc(C(=O)Nc2ccc(O)cc2C)ncn1 143911512 PVQOFJVNOFWCTM-LLVKDONJSA-N 301.346 2.920 0 1 DFAF NC1=N[C@@H](CCc2cccc(OC(F)(F)C(F)F)c2)CO1 149214889 WSRYMOMUCKVRHO-VIFPVBQESA-N 306.259 2.569 0 1 DFAF O=C(Cc1nc2cncc(Cl)c2[nH]1)OCc1ccccc1 587781240 GNCBHAZSPPSKDF-UHFFFAOYSA-N 301.733 2.897 0 1 DFAF N[C@@H](N=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586906926 BIWUUZTWSGBDFG-INIZCTEOSA-N 322.324 2.925 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(C)cnn1CCF)[C@@H](C2)C3=O 587423910 LDFRZCVQSXWITG-YVEFUNNKSA-N 316.332 2.658 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(F)cc3OC(F)F)nc2n1 587368424 PKKUQMRLIAWPTQ-UHFFFAOYSA-N 323.230 2.844 0 1 DFAF O=C(/C=C\c1nc2ccc(CCO)cc2[nH]1)Nc1ccccc1 587245352 WGNPSGZKGWJBPX-HJWRWDBZSA-N 307.353 2.750 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccncc1NC(C)=O)[C@@H](C2)C3=O 587433713 UYMLBRPSOPHTAF-SCLBCKFNSA-N 324.336 2.537 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(NC(=N)N)c1)O2 587389774 MAXBSKIESSNKBW-SFHVURJKSA-N 324.384 2.763 0 1 DFAF Nc1nccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c12 587114322 SDNBFJFJZHRJRD-JTQLQIEISA-N 321.306 2.801 0 1 DFAF c1cc2c(ncn3nnc(C4CCN(C5CCCC5)CC4)c23)[nH]1 1772611280 NRQQFRUCNQDBDE-UHFFFAOYSA-N 310.405 2.728 0 1 DFAF COc1cc2ncc(N3C(=O)C4CCC3CC4)nc2cc1OC 13538830 QTJOJAJAJFVICY-UHFFFAOYSA-N 313.357 2.552 0 1 DFAF O[C@H](c1ccccn1)C1(c2ccc(C(F)(F)F)cc2)CNC1 207233003 SKBQMWXTLFUJNU-CQSZACIVSA-N 308.303 2.675 0 1 DFAF COC(=O)Nc1ccc2occ(CCNC(=O)C3CC3)c2c1 8568 KYSCWFKYUJDVHS-UHFFFAOYSA-N 302.330 2.680 0 1 DFAF S=C1c2ccc(Cl)cc2-n2cnnc2[C@@H]2CSCN12 1649462 UBQPVFVEVXBWGL-JTQLQIEISA-N 308.819 2.657 0 1 DFAF CC(C)[C@@H]1CC[C@H](C)[C@H]2C=C(CO)[C@@H](O)[C@H]3[C@H]1CC[C@H](C)[C@@]23O 2356328362 UADXIAKXDDMQEN-SFHSUWDUSA-N 322.489 2.991 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 3259006 XHSWNAWNVXTEEN-INWMFGNUSA-N 313.353 2.583 0 1 DFAF CCOC(=O)N1[C@@H]2CC[C@@H]1CC(O)(c1cccc(Cl)n1)C2 100049810 GTHZKERFVJBMEY-GHMZBOCLSA-N 310.781 2.706 0 1 DFAF Cc1ccsc1C(=O)N1CC[C@@]1(C)C(=O)NCC(C)(C)C 61895719 PKERPUSNAPHCNM-INIZCTEOSA-N 308.447 2.823 0 3 DFAF C[C@H]1Oc2cc(O)c(Br)cc2C(=O)[C@H]1n1ccnc1 27407180 XGEUVUCXEGQMOB-KRTXAFLBSA-N 323.146 2.556 0 1 DFAF CC1(C)C[C@H](O)C(=O)[C@]2(C)[C@@H]3C[C@@]4(CO)C=C[C@@H](C4)[C@H]3CC[C@H]12 2356659919 YGCQQHCIEPDPBO-FKKNLBJUSA-N 318.457 2.954 0 1 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)[C@@H](O)CC[C@]5(C)[C@@H]3C[C@H]1[C@H]2C4 2356689182 AFGDEAFJDXIVRK-LTTPCTICSA-N 320.473 2.581 0 1 DFAF COC(=O)C1=C2CCO[C@H]2[C@@H]2[C@H]1c1ccccc1[C@@H](OC)[C@H]2C 195407229 AKEYOCCPOXZAPE-KDPOTPRUSA-N 314.381 2.996 0 1 DFAF COC(=O)[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C 82070334 VYCICTJRUMRYLJ-AWEZNQCLSA-N 316.357 2.577 0 1 DFAF COc1cc(/C=C/c2cc(O)cc(O)c2)cc(O)c1CCO 96929677 ALEUEDXIZPZRRD-NSCUHMNNSA-N 302.326 2.517 0 1 DFAF Oc1nc2cc3nc([C@@H]4C[C@@H](O)c5ccccc54)[nH]c3cc2[nH]1 586904443 UBMCQAHMYIMDEZ-MEBBXXQBSA-N 306.325 2.714 0 1 DFAF N[C@H](N=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895325 FEJCJTJYEBVGHJ-ODIFPOPNSA-N 314.389 2.871 0 1 DFAF Nc1ccccc1-c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587250039 XDUDRXBTVASYOV-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF COc1ccc(-c2nc3c(Cl)ncnc3[nH]2)c(OC)c1C 587788208 RDNGTLREEGWSRQ-UHFFFAOYSA-N 304.737 2.999 0 1 DFAF COc1cncc(N)c1-c1nc2cc(F)c(-n3cccn3)cc2[nH]1 587252857 QCBRUZVKTBIEAP-UHFFFAOYSA-N 324.319 2.541 0 1 DFAF Cc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c(O)c1 587652668 YFUNPMGSQKKVGY-UHFFFAOYSA-N 314.728 2.752 0 1 DFAF O=C(O)c1cccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118476 NGVIPKYEFCHWFJ-UHFFFAOYSA-N 324.262 2.719 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(N)nc1C)O2 587412977 KXCFAFTXHLEOTN-OAHLLOKOSA-N 303.387 2.805 0 1 DFAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(O)nc(N)nc2[nH]1 587951911 JSMPPXTYKRQZHT-GUBZILKMSA-N 305.382 2.687 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCC(=O)O)C1CC1 963642274 YCBLBTQMRSABAM-ADLMAVQZSA-N 319.401 2.708 0 1 DFAF CN1Cc2c(C3=CCNCC3)[nH]c3nccc(c23)-c2cccnc21 1772585652 HMTLBYNJVXRINY-UHFFFAOYSA-N 317.396 2.951 0 1 DFAF O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCC(=O)O 13327171 DVIKJRSTGGXNJP-KBPBESRZSA-N 318.410 2.559 0 1 DFAF biogenic C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)Cc2ccccc21 205169125 OVQQKBNTHSVLSM-MRXNPFEDSA-N 324.424 2.806 0 1 DFAF COc1cccc2c(=O)nc(-c3ccc(C(C)(C)O)cc3)[nH]c12 1857549847 NGWLKFVMSQZGRO-UHFFFAOYSA-N 310.353 2.826 0 1 DFAF O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccncc2)c1 1857607605 REBGGNDDQIOANM-UHFFFAOYSA-N 323.327 2.710 0 1 DFAF COc1cc(-n2nc(C(C)(C)C)c(C(N)=O)c2N)ccc1Cl 1857617021 IWYMFXXUCNFTEW-UHFFFAOYSA-N 322.796 2.513 0 1 DFAF Cc1ccc(-n2nc(C(=O)CCc3ccccc3)c(=N)[nH]2)cc1 1857638680 MWEUPEPPSGQTSK-UHFFFAOYSA-N 306.369 2.804 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O 4011612 KPTQFNUKAKVGSS-KRIFKMFISA-N 306.446 2.643 0 1 DFAF CC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1 6049986 PARMNDBBLXAASR-ZBFHGGJFSA-N 306.358 2.683 0 1 DFAF CO[C@@]12c3ccccc3-c3ccccc3[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 105502703 ASGRTYKWASRDOG-OLMMMNRUSA-N 324.332 2.708 0 1 DFAF O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(Cl)cc1 101285141 AHMWQBFFLQZFLD-GXDHUFHOSA-N 321.768 2.704 0 1 DFAF C/N=c1\c(NC(=O)NC2CCCC2)c(O)oc2ccccc12 103524189 OYOPDUPLZRGRJJ-LGMDPLHJSA-N 301.346 2.733 0 1 DFAF COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOCC3)c2c1 68206223 RREZBRULLHXGQL-UHFFFAOYSA-N 312.373 2.573 0 1 DFAF CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)C[C@H](N)CC2 28101257 COHCQXMJTBOUJJ-CQSZACIVSA-N 319.401 2.625 0 1 DFAF O=C(NC[C@H](O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1 199392537 GAYNDWRDCXLYRE-INIZCTEOSA-N 320.352 2.508 0 3 DFAF CCN(CC)CCc1c(C)c2ccc(O)c(C=O)c2oc1=O 199598915 GPSHRPMCWFJHFE-UHFFFAOYSA-N 303.358 2.504 0 1 DFAF O=C(c1cnc(N2CCCC2)nc1-c1ccco1)N1CCCC1 82142514 FKBDLESITZKGAB-UHFFFAOYSA-N 312.373 2.573 0 1 DFAF CC1(C)C(=O)[C@H](O)C[C@@H]2[C@@H]1CC[C@]13C=C[C@](C)(C1)C(=O)C[C@@H]23 238771868 JIFMUBGDQFHFCD-ZGUVULONSA-N 302.414 2.914 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(F)cc(F)c2[nH]1 587249314 GWGWOPSONVGZFU-UHFFFAOYSA-N 303.268 2.712 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587787726 WHLFVJFAGPPAKO-CABCVRRESA-N 322.364 2.999 0 1 DFAF Cc1cccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c12 586952542 HPUVVVPDHUUTMH-UHFFFAOYSA-N 321.446 2.869 0 1 DFAF COC(=O)c1ccnc2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc12 587175677 XVNJNDJKSBAUFB-UHFFFAOYSA-N 324.315 2.956 0 1 DFAF CCOCCOCc1nc2ccc(Br)c(O)c2[nH]1 587778289 JLQCYZLWHLGORK-UHFFFAOYSA-N 315.167 2.584 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccncn1 587867800 BOQZCGPKCNKMAP-UHFFFAOYSA-N 321.262 2.752 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(N(C)C)s1)[C@@H](C2)C3=O 587453109 PTQYSDWCTRABAY-BONVTDFDSA-N 316.382 2.706 0 1 DFAF Cc1nc2ccc(Cl)cn2c1[C@@H]1c2nn(C)cc2CCN1C 963954437 KFXBWOVZHAZOOB-INIZCTEOSA-N 315.808 2.607 0 1 DFAF CCN1CC[C@]2(CC1=O)c1c(F)cccc1C[C@@H]1CCCN12 963110508 VNPGIEIUWALTAC-KSSFIOAISA-N 302.393 2.684 0 1 DFAF COc1ccc(CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1 218241984 FUCRBGPUVDOORY-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF O=C(O)CCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 13814575 BLGLULFWCQQPOH-UHFFFAOYSA-N 316.357 2.859 0 1 DFAF Cc1cnc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2 13832139 XLWWTPXFRQGJOE-UHFFFAOYSA-N 307.401 2.773 0 1 DFAF COC(=O)c1c[nH]c2ccc(OCCc3ccccc3)cc2c1=O 1857621356 CBVVTYOIXOGGBW-UHFFFAOYSA-N 323.348 2.936 0 1 DFAF O=C(O)c1ccccc1C(=O)OC[C@H]1CCCN2CCCC[C@@H]12 1651290 NNMQFPYZEFVSFA-CJNGLKHVSA-N 317.385 2.806 0 1 DFAF CC(=O)O[C@H]1C(c2ccccc2)=NN(C(C)=O)[C@H]1c1ccccc1 4927841 NEOSMFKVIYGOPE-OALUTQOASA-N 322.364 2.926 0 1 DFAF CO[P@]1(=O)O[C@@H](c2ccccc2)[C@H](O)[C@@]1(O)c1ccccc1 6010164 QEPMUCMTLZPSSO-LMGVVVSRSA-N 320.281 2.804 0 1 DFAF CCOc1ccccc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101236156 VSMSPNOOUZZGMO-KBPBESRZSA-N 303.406 2.832 0 1 DFAF Cc1c2c(c(CO)n1-c1ccccc1)[C@](C)(C(N)=O)CC2(C)C 28012797 YGORXXPVODJCCZ-LJQANCHMSA-N 312.413 2.702 0 1 DFAF COc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1 2356555397 UDSADANIWNCSQW-CZUORRHYSA-N 319.380 2.663 0 1 DFAF NC(=O)c1cccc2c(N[C@@H]3CCc4ccccc43)ncnc12 114348134 OIRRIMBUPKXMSS-OAHLLOKOSA-N 304.353 2.828 0 1 DFAF O=C(O)C[C@@H](CCc1ccccc1)NC(=O)c1cccs1 73352099 GBVZOLKVGSVHCC-CYBMUJFWSA-N 303.383 2.954 0 1 DFAF O=C(NCc1ccc(Cl)cc1)c1ncc2cccnc2c1O 33981248 YZTWHZCMZKCCGU-UHFFFAOYSA-N 313.744 2.919 0 1 DFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 73141348 FNICIUSFFWRLFW-FXKJLIGKSA-N 308.462 2.722 0 1 DFAF CNc1nc(N2C[C@H]3NCCC[C@@H]3C2)nc2ccc(Cl)cc12 40866273 PCXDWBYAWMJZSM-QMTHXVAHSA-N 317.824 2.513 0 1 DFAF Cc1ccc(CNc2nc(N(C)CCN(C)C)ncc2C)cc1 82202142 JBHDMGQGUYKHDR-UHFFFAOYSA-N 313.449 2.703 0 1 DFAF CCN1C(=O)CC[C@@H]1C(=O)NCc1cccc(Cl)c1Cl 95565719 LOHMBEQRBFSYKI-LLVKDONJSA-N 315.200 2.621 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]c(C)c(C(=O)O)c1C)O2 587396810 PLYBQGQWTRPBKR-ZDUSSCGKSA-N 314.341 2.927 0 1 DFAF CCOC(=O)c1cc[nH]c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587395370 BXWSBKJMFZDRAN-AWEZNQCLSA-N 314.341 2.789 0 1 DFAF COC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441702 GYKMOUCNIBMAJP-RDTXWAMCSA-N 324.332 2.971 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586908081 IZDBMCDXTLVKEO-SCSAIBSYSA-N 302.227 2.928 0 1 DFAF O=Cc1cc(Br)cc(-c2nc3ccnc(O)c3[nH]2)c1 586983301 YNKFIVXZKCNHEK-UHFFFAOYSA-N 318.130 2.906 0 1 DFAF CC[C@]1(c2ccc(OC)nc2)c2ccsc2CCN1C(N)=O 962707989 JDVFUZYHLVKPLC-INIZCTEOSA-N 317.414 2.742 0 1 DFAF CN1C(=O)C[C@H]2CN[C@](C)(CCC(C)(C)O)c3cccc1c32 963030528 NWMDZFCMFMTHOS-KPZWWZAWSA-N 302.418 2.506 0 1 DFAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CC(=O)C[C@H](C(=O)O)C2 963229041 MVXGLPTYFYTEAW-FRIZHTMISA-N 315.413 2.992 0 1 DFAF O=C(O)CCC[C@@]1(C2CCC2)NCCc2nc3ccccn3c21 962989627 AFQJCSJWTBSOJI-SFHVURJKSA-N 313.401 2.730 0 1 DFAF COC(=O)[C@@]1(C(F)(F)F)c2c(F)cccc2C[C@@H]2CCCN21 963111806 RMIPAGDNLHCCSU-IINYFYTJSA-N 317.282 2.777 0 1 DFAF Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)Nc2c1ccc(F)c2C 962087113 CTMKKWDVAVYYCI-GOSISDBHSA-N 314.335 2.923 0 1 DFAF C[C@@H](c1ccc(-c2cc(N3CCCC3)nc(=N)[nH]2)cc1)N(C)C 1857559422 COVFMXOAIKDPII-ZDUSSCGKSA-N 311.433 2.779 0 1 DFAF COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CCCC[C@@H]1O)CC2 261302795 BTTDLULWNCARCO-MAZHCROVSA-N 305.418 2.926 0 1 DFAF CC(C)[C@@](O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1 9269 JJPKQUVDOTUNRO-LJQANCHMSA-N 321.380 2.698 0 1 DFAF Cc1cnc2c(NCCN)nc3cc(-c4ccncc4)sc3n12 28950718 WGAHFQXOZMANNK-UHFFFAOYSA-N 324.413 2.685 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O 28896838 NOOXMSAWFFPGAB-KVLWCCCJSA-N 316.441 2.850 0 1 DFAF Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)sc1C=O 64516722 JFJRIADKVAOEDG-UHFFFAOYSA-N 301.375 2.839 0 1 DFAF O=CN1c2ccccc2[C@@]23CCN4CC=CC5(CCC12CC5)[C@@H]43 13373735 CTFLKWWBUDJOMO-YNIZLOQISA-N 306.409 2.858 0 1 DFAF biogenic COc1ccc([C@@H]2[C@H]3CCCCC3=NN2S(C)(=O)=O)cc1 43075683 SSKWPVLVZWCRHR-DZGCQCFKSA-N 308.403 2.558 0 1 DFAF Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(F)ccc23)n[nH]1 40894298 YYHLALBRPDBVLG-UHFFFAOYSA-N 301.325 2.892 0 1 DFAF CCOc1ccc(C2=[N+]([O-])c3cc4c(cc3C2=O)OCO4)cc1 45255385 BIEXAUZVLHFAFK-UHFFFAOYSA-N 311.293 2.641 0 1 DFAF CCCN1CCCC[C@H](NC(=O)c2ccc(C)cc2C)C1=O 199262211 CFCAWASVMSUJRK-INIZCTEOSA-N 302.418 2.824 0 3 DFAF CC1=C[C@@H](O)[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(O)/C=C/C=C/C(=O)O 238785068 UIZBWUKMTZMEGS-NJOIRKGMSA-N 306.402 2.534 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)O2 587385677 DVBGACWMUBDPDI-LLVKDONJSA-N 320.389 2.826 0 1 DFAF COC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789414 CLBJLGCMQAWWMG-ISVAXAHUSA-N 302.187 2.984 0 1 DFAF CCOC(=O)[C@H]1C(=O)Cc2nc3cccc4c3c(c2[C@@H]1C)CC4 587213301 YZESZECZTIQDAK-DYZYQPBXSA-N 309.365 2.741 0 1 DFAF COc1ncc(F)cc1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587176386 RBCSNZUHKMYGBZ-UHFFFAOYSA-N 305.240 2.610 0 1 DFAF Oc1nc(O)c2ccc(Cc3ccc(F)cc3Cl)nc2n1 587368062 HJUMMUOLTMUULN-UHFFFAOYSA-N 305.696 2.819 0 1 DFAF CCC[C@]1([C@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443328 ONDZBQYKCUYLPV-AJAPIDPKSA-N 318.369 2.791 0 1 DFAF O=C(O)/C=C/c1ccccc1-c1nc2cnc(Cl)[nH]c-2n1 586879383 LYUFXFBIRUFUHT-AATRIKPKSA-N 300.705 2.723 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCOCC2 587615875 HURPILSBYDBFLI-HNNXBMFYSA-N 312.321 2.903 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCOc4cccnc41)[C@@H](C2)C3=O 587437290 XEBYOJAEJDKABA-SGTLLEGYSA-N 309.321 2.516 0 1 DFAF CC(C)(SCC(=O)O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586958512 FLXZZKRLOPEMIM-UHFFFAOYSA-N 319.386 2.501 0 1 DFAF CCOC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2c1 587195664 ZQUULEMWFWMPNB-UHFFFAOYSA-N 310.357 2.868 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N)c(N)c1)[C@@H](C2)C3=O 587431523 GSONHJVIGFQCIT-SGTLLEGYSA-N 310.353 2.522 0 1 DFAF CCN(CC)CCOC(=O)Nc1cc(Cl)c(N)cc1OC 13762235 XYNDSBRZROCADQ-UHFFFAOYSA-N 315.801 2.821 0 1 DFAF CN1C(=O)[C@H](c2ccc(C#Cc3cccnc3)cn2)CC1(C)C 204408736 SKLUJWCJEMDWKZ-INIZCTEOSA-N 305.381 2.601 0 1 DFAF CN([C@H]1CCCC[C@H]1N1CCCC1)S(=O)(=O)c1ccccc1 1657951 HIBDABZFAXNNBV-DLBZAZTESA-N 322.474 2.714 0 1 DFAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@H](O)C(=O)C[C@@]21C 2356399346 SVUCVTQMJOSTKG-SUYCEMCWSA-N 316.441 2.962 0 1 DFAF CN1CCN(C2=N[C@@H](c3ccccc3)Cc3ccccc3N2)CC1 101314480 TZHNQZVCQPFGHE-LJQANCHMSA-N 320.440 2.999 0 1 DFAF C[C@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1 103030739 CRFMMWPHMKFOIU-PITQQHRWSA-N 304.349 2.936 0 1 DFAF CCOC(=O)N1[C@H]2CC[C@@H]1CC(O)(c1cccc(Cl)n1)C2 27656553 GTHZKERFVJBMEY-YWXMQNBFSA-N 310.781 2.706 0 1 DFAF COCCNc1c(OC)ccc(C(=O)c2ccccc2)c1O 26737024 QOUOKEVWYUOZPY-UHFFFAOYSA-N 301.342 2.690 0 1 DFAF CN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1 29043147 XPUQSGFXVDYHGV-UHFFFAOYSA-N 324.468 2.950 0 1 DFAF O=C(C=Cc1ccc(O)cc1)NCCc1c[nH]c2cc(O)ccc12 2356686422 FIVUMFLXOMYKSM-UHFFFAOYSA-N 322.364 2.951 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 61946539 CXGDRQWRJUSSAR-OOXFSQELSA-N 308.462 2.722 0 3 DFAF CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)O)[C@@H]1C(=O)OCCN(C)C 4025403 AZDHNVVDNXRURH-XUWVNRHRSA-N 323.433 2.587 0 1 DFAF biogenic O=C1C[C@@H](c2ccccc2)n2ncnc2N1Cc1ccccc1 72175549 AFZZKSSHILJFIQ-INIZCTEOSA-N 304.353 2.804 0 1 DFAF COc1cc([C@@H]2CC(=O)c3ccc(O)c(OC)c3O2)ccc1O 14728389 UKCAIYJHVFWSRN-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro O=C(O)C1CC(Cc2cc(Cl)ccc2Nc2cn[nH]n2)C1 213595863 ADVNULWJCNFIRD-UHFFFAOYSA-N 306.753 2.855 0 1 DFAF Cc1cnc(N2CCOCC2)nc1Nc1ccc2c(c1)CCC2 82202267 QPDJEDYJMJLTHY-UHFFFAOYSA-N 310.401 2.854 0 1 DFAF CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 95558395 LPYMOKHINZPBSQ-YWPYICTPSA-N 323.400 2.910 0 1 DFAF COC1=C[C@]23CCCN2CCc2cc4c(cc2C3=C1O)OCO4 238732543 DSRNKUZOWRFQFO-SFHVURJKSA-N 313.353 2.619 0 1 DFAF O=c1[nH]ccn1-c1cc(-c2ccc(Cl)c(Cl)c2)ncn1 145967546 VSHASHJYPUERGY-UHFFFAOYSA-N 307.140 2.929 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C)C2)N1 587770678 SOXIJJAEEHLBMH-LKFCYVNXSA-N 313.214 2.653 0 1 DFAF CC1=C(c2cc3c4c(cccc4n2)CC3)Cn2ncnc2N1C 587212585 TWTFQKIQIZPYDV-UHFFFAOYSA-N 303.369 2.806 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)CC(=O)c2ccccc21 587403025 BUPYWZZGZSCKHH-LJQANCHMSA-N 321.332 2.593 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccncn1 587586239 JMTORDDNHBLBRR-MAUKXSAKSA-N 320.304 2.885 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cccc(C)c41)[C@@H](C2)C3=O 587439679 MHLORKVYFRPNHG-BUXKBTBVSA-N 321.332 2.599 0 1 DFAF CC(=O)OC1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587402536 FBURDLOIPGOUAI-UHFFFAOYSA-N 303.358 2.787 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cncc(Br)c2[nH]1 587961740 WIYOLVJYAOGPFR-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Nc1nc(N)c2cc([S@@](=O)c3ccc(Cl)cc3)ccc2n1 169315042 MKGRILAVIVZNIA-NRFANRHFSA-N 318.789 2.614 0 1 DFAF CC(C)O[P@](=O)(O)[C@@H](C)NC(=O)OCc1ccccc1 200550641 DRLKMEFBZYZZJV-NSHDSACASA-N 301.279 2.869 0 3 DFAF COc1ccc2[nH]cc(C(=O)OC[C@@H]3CCN4CCC[C@@H]34)c2c1 13681117 WIJLEHSGJSCEDR-SJCJKPOMSA-N 314.385 2.818 0 1 DFAF COc1ccc2ccc3c(c2c1)[C@@](C)(CNS(C)(=O)=O)CC3 1857774708 NHFHUBFHCJSBLO-QGZVFWFLSA-N 319.426 2.602 0 1 DFAF O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccccc1Cl 252374 XYIUNFKNBMCVQT-UHFFFAOYSA-N 319.792 2.560 0 3 DFAF COc1cc([C@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 1645080 WZHMXZXYQNKDGX-MRXNPFEDSA-N 318.325 2.523 0 1 DFAF CSc1ccc([C@H]2N=c3ccccc3=C3C=C(C)NN32)cc1 104008968 ZNVQLOQTGQMHMM-SFHVURJKSA-N 307.422 2.573 0 3 DFAF O=C1NC(=O)[C@@](c2ccccc2)(c2cccc(C(F)(F)F)c2)N1 27523935 MHQZOYSHPMLLDI-OAHLLOKOSA-N 320.270 2.788 0 1 DFAF COC1(OC)C[C@@H]2C=CCCC[C@H](C)OC(=O)C=C[C@H](O)[C@@H]2C1 2356485321 BFWCKLCOKLLVJG-JONQDZQNSA-N 324.417 2.591 0 1 DFAF COC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@](C)(CO)CCC[C@@]21C 2356696439 YYRHWNBNLWJLRP-FXECBMLZSA-N 318.413 2.619 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 61946845 CXGDRQWRJUSSAR-IFOIECAUSA-N 308.462 2.722 0 3 DFAF CN1CCN(Cc2ccc3c(c2)Oc2ccccc2[C@H]3O)CC1 28571080 VIYPDZNYHXMOOS-LJQANCHMSA-N 310.397 2.621 0 1 DFAF COc1cc(C)c2c(c1OC)C(=O)c1occ(C)c1[C@@]2(C)O 13301493 PBAXUPDMPLNUCO-KRWDZBQOSA-N 302.326 2.714 0 1 DFAF biogenic Nc1nc2cc3c(cc2s1)CCN(CC(F)(F)F)CC3 95582633 GRPNKXLCPYIYSQ-UHFFFAOYSA-N 301.337 2.841 0 1 DFAF COc1cc2c(cc1O)[C@H](Cc1cc(O)ccc1O)N(C)CC2 238742708 RKIMGHOIFDSJHQ-HNNXBMFYSA-N 315.369 2.584 0 1 DFAF COC(=O)C[C@H]1C[C@H](O)[C@@H](C)[C@@H](c2ccc(C(C)C)cc2)N1 299833338 RQTNLJKYFDRWFB-ANRZDRKOSA-N 305.418 2.773 0 1 DFAF NC1CC(Cc2nc3c(Cl)c(Br)cnc3[nH]2)C1 587254966 AKFYEJFBTFQERY-UHFFFAOYSA-N 315.602 2.654 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOC3(CCOCC3)C1)O2 587407807 JENWPWUKHRJKAL-SFHVURJKSA-N 317.385 2.641 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)OCC(C)C)O2 587402025 VKQPZSSYDVPEJS-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2cnc3ccccc3c2[nH]1 587249729 LNYQGTJZFLKROW-UHFFFAOYSA-N 318.336 2.982 0 1 DFAF CCc1nc2cccc(-c3ccc4c(O)nc(O)nc4n3)c2o1 587554192 FPYKBZAMGDUBRI-UHFFFAOYSA-N 308.297 2.807 0 1 DFAF Cc1nn(C)c(C)c1-c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650267 IFMXUMUWUGHQEV-UHFFFAOYSA-N 317.414 2.897 0 1 DFAF CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2C1=O 957820250 SNEWRRBBMPXOCB-WMLDXEAASA-N 324.332 2.873 0 1 DFAF CCn1ccc([C@@]2(C)NCCc3cc4cccc(OC)c4nc32)n1 963061745 VJFFPMZJPBUGAN-LJQANCHMSA-N 322.412 2.869 0 1 DFAF c1ccc(CCNc2cc(-c3ccccn3)nc3ncnn23)cc1 1772644399 PIGLOEXNEGKAGG-UHFFFAOYSA-N 316.368 2.841 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 13517768 GUGSXATYPSGVAY-BUUWOQABSA-N 306.446 2.642 0 3 DFAF O=C1C[C@H](c2ccccc2)CN1c1ccc2c(c1)CCNCC2 169347275 LPKWOGPCJPDTMI-SFHVURJKSA-N 306.409 2.895 0 1 DFAF CCCc1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12 205816048 OPFDJAAGBLWTES-UHFFFAOYSA-N 318.327 2.702 0 1 DFAF Cc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1 19351 VEFKMPXOOGXXSQ-UHFFFAOYSA-N 306.413 2.803 0 1 DFAF CC(C)(CO)Nc1nccc(CCc2c[nH]c3ccccc23)n1 3818644 IIIYMEMUGWKAQG-UHFFFAOYSA-N 310.401 2.926 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 6031379 SFTQDPVLDKOILY-YESAMXMWSA-N 308.418 2.903 0 1 DFAF endogenous,in-man CN(C)CCNC(=O)c1cccc2ccc(-c3ccccn3)nc12 27317298 DWEBWEXVJUYZDD-UHFFFAOYSA-N 320.396 2.588 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCCC4)cc3)nc12 26487667 PQUJOEPQEJMLJQ-UHFFFAOYSA-N 320.396 2.925 0 1 DFAF NC(=O)c1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1 27989937 OBEFBMZXLIOCSM-UHFFFAOYSA-N 321.361 2.675 0 1 DFAF COc1c2cc3c(cc2nc2occc12)O[C@@H](C(C)(C)O)CO3 45286785 OXDIHTWLYDWMMZ-CQSZACIVSA-N 315.325 2.900 0 1 DFAF O=Cc1ccc2c(c1)C[C@@H](Cn1cc(-c3ccccc3)nn1)O2 45283454 HKYPWKBQPBPDGZ-INIZCTEOSA-N 305.337 2.761 0 1 DFAF COc1cc2c3c(c1OC)[C@@]1(CCC=C[C@@H]1O)C[C@H]3N(C)CC2 95912407 SWVBJVFCHJFRAZ-WTANOLMUSA-N 315.413 2.585 0 1 DFAF biogenic,in-vitro Oc1ccc([C@H]2C[C@H](O)c3ccc4c(c3O2)CCO4)c(O)c1 238749395 NKSQFDREVYRDSD-GOEBONIOSA-N 300.310 2.590 0 1 DFAF Cc1cc(N2CCOC[C@H](Cc3ccc4[nH]ccc4c3)C2)ncn1 299850736 KMGAEXRMAVVTFD-MRXNPFEDSA-N 322.412 2.962 0 1 DFAF FC(F)(F)Oc1ccc2c(-c3nc4ncc[nH]c-4n3)n[nH]c2c1 587127352 QWGHKFFIJIPHKS-UHFFFAOYSA-N 320.234 2.746 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2nc(Cl)c[nH]c-2n1 586908000 PUKJHLNTXJPEQB-ZETCQYMHSA-N 302.721 2.539 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cn1 587244836 LNYWBQGCNSJWOT-UHFFFAOYSA-N 312.285 2.532 0 1 DFAF Cc1c(F)ccc2c1[C@](C)(Cc1ncccc1C(=O)O)NCC2 962296149 FAHUNSMZXYBMMD-SFHVURJKSA-N 314.360 2.831 0 1 DFAF CC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C\[C@@H](O)[C@@H]2C1 169354514 CADUJKRDAXBXOW-LNOQXECKSA-N 322.401 2.533 0 1 DFAF CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CNC3=O)s1 1857638647 FZVDJVCULQLKOA-UHFFFAOYSA-N 301.371 2.629 0 1 DFAF CCOC(=O)[C@@H](C)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O 1650212 ASNKMCRHFVWMSQ-ZETCQYMHSA-N 314.263 2.609 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)COc2ncnc3ccccc23)[C@@H]1C 4979804 NUWOTKGLWCBUMB-GUTXKFCHSA-N 313.401 2.950 0 1 DFAF CN(C)CCCCNC(=O)c1cc2c3ccccc3nc-2c[nH]1 101312313 OSUIIKSWZSEKFR-UHFFFAOYSA-N 310.401 2.739 0 1 DFAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCc3ccccc3)=C[C@@H]2N1 101426605 RHRWBOZSGIWRAX-ZFWWWQNUSA-N 320.314 2.833 0 1 DFAF Cc1sc(-c2ccncc2)nc1OC[C@@H](O)CNC(C)(C)C 27748253 WWFHYYNHDSPXDI-ZDUSSCGKSA-N 321.446 2.641 0 1 DFAF C[C@H](C1=C(O)[C@](C)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1 26842548 QEMFELKWQZBUPG-BBATYDOGSA-N 317.385 2.832 0 1 DFAF CN(C)CCNC(=O)c1ccc(-n2ccc3ccccc32)s1 20986024 ONBRKGUKNWYCAV-UHFFFAOYSA-N 313.426 2.983 0 1 DFAF CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1CCO 35064258 PBXRUCOSQQNYJL-LJQANCHMSA-N 311.381 2.762 0 1 DFAF Oc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1 95556699 WQEBVEIWYSZODC-UHFFFAOYSA-N 321.315 2.781 0 1 DFAF O=c1oc2ccc(F)cc2c(=O)n1-c1ccc(Cl)cc1F 653831354 XBPLQHJBWFEBEY-UHFFFAOYSA-N 309.655 2.876 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C(=O)O)C[C@@H]1C)O2 587405671 YAFUFWOWRKUCSF-RVPKQNPDSA-N 303.358 2.802 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ncc(C)nc1C)[C@@H](C2)C3=O 587436657 SVBNQCRYFNLMRP-UGSOOPFHSA-N 310.353 2.765 0 1 DFAF COP(=O)(C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)OC 587408753 OELLQEQYXOCIHB-AWEZNQCLSA-N 313.290 2.787 0 1 DFAF Cc1cncc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c12 587254135 GVMXXUXIEOQVNJ-UHFFFAOYSA-N 302.341 2.973 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C)cc2[nH]1 587232301 WFUHQHFKKFNGGT-UONOGXRCSA-N 315.417 2.908 0 1 DFAF O=C(NCCc1nc2ccc(O)cc2[nH]1)OCc1ccccc1 587228715 WVKGTNXNIUWYDN-UHFFFAOYSA-N 311.341 2.737 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)O)N1 587827041 MWQACDTVGJMBCW-OTPXZMOZSA-N 302.187 2.718 0 1 DFAF Cc1cc(C(F)(F)F)ncc1-c1ccc2c(O)nc(O)nc2n1 587368675 UZOJQTRUMKLURZ-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3O[C@H]3C)nc2c1 586918258 KVMRROYFJUBDKN-XUOSJQGZSA-N 311.135 2.572 0 1 DFAF O=C(CCc1nc2c(Cl)ncnc2[nH]1)c1ccc(F)cc1 587162766 LKCKGKSWCSKRIQ-UHFFFAOYSA-N 304.712 2.961 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1nccnc1Cl)[C@@H](C2)C3=O 587421657 QNHPXZWRSYPXLR-MGPLVRAMSA-N 316.744 2.801 0 1 DFAF NC(=O)[C@H]1CSC[C@]12NCCc1cccc(-c3ccccc3)c12 962673059 XINFLJQBPCKYAK-APWZRJJASA-N 324.449 2.543 0 1 DFAF CN1C(=O)c2[nH]c(-c3ccccc3)nc2N2CC3(CCCC3)N=C12 12360760 MDWHOEPXMJUVCL-UHFFFAOYSA-N 321.384 2.651 0 1 DFAF O=C(CNCc1ccc(O)c2ncccc12)Nc1ccccc1 1857543730 QZGXGQHGQXHYIK-UHFFFAOYSA-N 307.353 2.669 0 1 DFAF Clc1nc(NCc2ccco2)c2ncn([C@@H]3CCCO3)c2n1 1857651520 GQOFDXZJYSJGBH-JTQLQIEISA-N 319.752 2.994 0 1 DFAF CCCNC(=O)NC[C@@H]1CCc2ccc3ccc(OC)nc3c21 1857764543 DCMXVAZTUHQTTP-AWEZNQCLSA-N 313.401 2.982 0 1 DFAF O=C(c1cccs1)N1CCN(C(=O)c2cccs2)C1=S 1655247 RLPHRVNQGMNXAS-UHFFFAOYSA-N 322.436 2.693 0 3 DFAF CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccsc21 6385199 QRTJNKVYYLUNSP-UHFFFAOYSA-N 322.411 2.899 0 1 DFAF CC(C)[C@@H]1CC[C@H](C)[C@H]2C=C(CO)[C@H](O)[C@H]3[C@H]1CC[C@@H](C)[C@@]23O 2356328363 UADXIAKXDDMQEN-VVRRGWRWSA-N 322.489 2.991 0 1 DFAF CN(C)CCNc1nc2c3c(cccc3n1)C(=O)c1ccccc1-2 29570360 LHOAPSIRTMSEKM-UHFFFAOYSA-N 318.380 2.815 0 1 DFAF CNC(=O)Nc1c(C)nc2c(OCc3ccccc3)cccn12 26172488 CDUMILVFAXWAFK-UHFFFAOYSA-N 310.357 2.973 0 1 DFAF CCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1cccnc1 27560430 KSYGAFRYURQSGL-UESPBHMZSA-N 303.318 2.954 0 1 DFAF C[S@](=O)c1ccc(N2C(=O)C(C)(C)c3cccnc32)cc1 26637547 WWVWKQDYWCQAHJ-OAQYLSRUSA-N 300.383 2.775 0 1 DFAF C[C@]1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)N=C1O 28477089 LAHYEFDNWASMJY-UHFFFAOYSA-N 324.336 2.730 0 1 DFAF COc1ccc([C@@H](CNC(=O)c2ccccc2)OC)cc1OC 14584755 QWKLDNBJGNJEBU-QGZVFWFLSA-N 315.369 2.821 0 1 DFAF biogenic CN1CCc2cc3c(c4c2[C@@H]1CC41CCC(O)CC1)OCO3 85997325 PKUZJMLKZLHIBX-XYEKJYRLSA-N 301.386 2.521 0 1 DFAF CCN(C)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccco1 82142894 PBAZXVGLPOQEGG-UHFFFAOYSA-N 316.405 2.921 0 1 DFAF CC[C@H](C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1 96271350 RXPXPEOYDOEYPN-GOSISDBHSA-N 321.509 2.774 0 1 DFAF Nc1nc(O)c2nc(SCc3ccccc3Cl)[nH]c2n1 653861020 AKFXVVYHBYVVRJ-UHFFFAOYSA-N 307.766 2.586 0 1 DFAF Cc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1C 587260344 RQANKCCDZVVVCL-AWEZNQCLSA-N 308.385 2.521 0 1 DFAF Cc1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2n1 586968645 PQGUOHZZOMQVBY-UHFFFAOYSA-N 300.343 2.505 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(Cl)ccnc2[nH]1 586960297 AWGHXXZFWMWHDY-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C)cnc3[nH]1)C2 587246200 DPMFTYCZPWJHTG-GOSISDBHSA-N 308.385 2.618 0 1 DFAF CCO[C@@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962905224 OZJYNRPSFQHJLO-UXLLHSPISA-N 307.365 2.599 0 1 DFAF CCC(=O)Nc1cccc(OCC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c1 74497195 GIUUDZODPOVJCY-DVOMOZLQSA-N 316.401 2.719 0 1 DFAF CCCOc1ccc([C@@H]2c3nn(C)cc3CCN2C)cc1OC 963954875 MMGIHVSVMFVADD-GOSISDBHSA-N 315.417 2.795 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4N(CCO)CC[C@]43C)[C@@H]1CC[C@@H]2O 12478011 BSIXKFWZOQKKGU-JUKXBMAYSA-N 307.478 2.657 0 1 DFAF Cc1ccc(S(=O)(=O)NN/C=C2\C=Nc3ccccc32)cc1 13118987 BENKWIDHJXXYSP-ACCUITESSA-N 313.382 2.535 0 3 DFAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1N1CCOCC1 13600255 BQTSKEHOVDZAAV-IBGZPJMESA-N 321.424 2.910 0 1 DFAF O=C(O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 13737673 RGIVCFXZRQYLBY-UHFFFAOYSA-N 323.308 2.669 0 1 DFAF COc1cccc(OC)c1[C@@H]1SCC(=O)N1c1cc(C)on1 169351049 DQPOMHNDIQTIDV-HNNXBMFYSA-N 320.370 2.779 0 1 DFAF NCCCCN(C[C@H]1CCCCN1)[C@H]1CCCc2cccnc21 1857541435 GFTABXLFOCIJEQ-MSOLQXFVSA-N 316.493 2.642 0 1 DFAF C[C@]1(O)CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1 1857609154 UIMOXPVUUUQAPY-CRCOGDFISA-N 310.434 2.960 0 1 DFAF COC(=O)CNCc1ccc(Sc2nc3ccccc3[nH]2)o1 1857609381 DUEQUGOBRDXGKY-UHFFFAOYSA-N 317.370 2.570 0 1 DFAF COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@@H]64)cc1OC 101699928 KNBHNNRMMAKKFI-AWFLIRDTSA-N 311.425 2.940 0 1 DFAF CCCCS(=O)(=O)NC1[C@@H]2CC[C@@H]1Cc1ccccc1C2 101010260 SEHXOVIJDAJEGP-HZPDHXFCSA-N 307.459 2.900 0 1 DFAF COc1ccc([C@@H]2COc3cc(OC)cc(O)c3C2=O)cc1 2356681866 IXOZOZGISZNBRB-ZDUSSCGKSA-N 300.310 2.768 0 1 DFAF CC[C@H](C[C@]1(C)C[C@@H](CC)[C@H](OC)O1)[C@H](O)CC(=O)OC 36430856 XNOIVFOYLARBTO-GLKFPVFTSA-N 302.411 2.504 0 1 DFAF O=C(C1CCC1)N1CCC[C@@H](c2nc(-c3ccccn3)no2)C1 71340705 WLKJRCMNWNONOP-CYBMUJFWSA-N 312.373 2.638 0 1 DFAF Cc1cnc([C@](O)(c2ccc(Cl)cc2)c2cncnc2)cn1 72185525 ZNECCHGSNXGVAI-INIZCTEOSA-N 312.760 2.513 0 1 DFAF O=C(Nc1ncccn1)c1ccccc1NCc1ccncc1 40575440 KFUNGEGFZYHRCS-UHFFFAOYSA-N 305.341 2.736 0 1 DFAF CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1 95920537 PUIUZHJXBDSQEZ-NSHDSACASA-N 321.388 2.973 0 1 DFAF in-vitro CCOC(=O)N1C(=O)C(C)(C)N(c2ccc(C)cc2)C1=S 95872942 HIKUVLMOXMLCCE-UHFFFAOYSA-N 306.387 2.864 0 1 DFAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Cl)cc32)c(C)c1C(=O)O 473249344 VAXOXQFNIQCTFK-WMZJFQQLSA-N 317.732 2.871 0 1 DFAF Oc1nc(O)c2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2n1 586896713 LFGIUNNQOVQZKS-UHFFFAOYSA-N 320.308 2.804 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C)C2)N1 587770284 SGLKUJLADGDFIW-YMTOWFKASA-N 313.214 2.653 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]c(C)c(C(=O)O)c1C)O2 587396806 PLYBQGQWTRPBKR-CYBMUJFWSA-N 314.341 2.927 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(C)ccnc3[nH]1)C2 587247280 OLSUOYIZEGBCQN-GOSISDBHSA-N 308.385 2.618 0 1 DFAF COC(=O)C[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587399055 IFIOQQBNRONBMQ-APPDUMDISA-N 303.358 2.644 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C(=O)O)co1)O2 587405978 ZMQWILZKNRZSMT-MRXNPFEDSA-N 301.298 2.749 0 1 DFAF COc1cc2c3c(c1)O[C@H](C(C)(C)CN1CCCC1)[C@@H](C2)C3=O 587441784 HDJLVBOQKMFIGM-KSSFIOAISA-N 315.413 2.933 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc[nH]2)N1 587796026 ZLTPQJJUXSKSBX-CPFSXVBKSA-N 310.170 2.935 0 1 DFAF COc1ccc(C=O)c2cc(-c3nc4c(N)nccc4[nH]3)oc12 586902631 AVUZUXDLMCCSBB-UHFFFAOYSA-N 308.297 2.774 0 1 DFAF COc1cc2nc(-c3nnn(C)c3C(F)F)[nH]c2cc1Cl 587129282 WEQYGMLGCTWRSW-UHFFFAOYSA-N 313.695 2.958 0 1 DFAF COc1cc2c3c(c1)O[C@@](CC(C)(C)C)(C(=O)O)[C@@H](C2)C3=O 587447351 QQAHQAPZNATIMB-APPDUMDISA-N 304.342 2.702 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H]([C@H]3CCOC(C)(C)C3)c3cccc1c32 963030575 NXKSOZGYXIPKRC-JCGVRSQUSA-N 314.429 2.986 0 1 DFAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 1772611864 RHQVOUWHJBVFIL-SNVBAGLBSA-N 311.345 2.849 0 1 DFAF Cc1cc(-n2cccn2)ccc1CNCc1cccnc1N(C)C 11873113 AICGVRYGIXMQAC-UHFFFAOYSA-N 321.428 2.932 0 1 DFAF Cn1ccnc1Cn1cc(-c2cccc(-c3cn[nH]c3)c2)cn1 13216947 KZHCXMZUUBLUOL-UHFFFAOYSA-N 304.357 2.722 0 1 DFAF COc1cccc2c1C1=NCCN1[C@]2(O)c1ccc(Cl)cc1 13491101 JIVIBEFNFXNPFI-KRWDZBQOSA-N 314.772 2.618 0 1 DFAF C[C@]12CCC[C@H](C(=O)O)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 15105139 UURMPNJVNISYPL-DYXPHYEZSA-N 322.445 2.817 0 1 DFAF biogenic C=CC(=O)Nc1cccc(-c2nc[nH]c3ncc(CCOC)c2-3)c1 1857654611 HPOCKNFSXXGFOP-UHFFFAOYSA-N 322.368 2.890 0 1 DFAF CC1=C[C@H](CN(C)CCO)[C@@H](C(C)C)C[C@@H]1Cc1nnc(C)o1 2356307087 XDYBSXHVWJXPHQ-BRWVUGGUSA-N 321.465 2.699 0 1 DFAF COC(=O)C1=C[C@@H](OC(C)=O)C(C)(C)C=C[C@@H](O)C(C)=CCC1 2356330153 PBHMEHISJHZTGB-HZPDHXFCSA-N 322.401 2.701 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCC3)nc21 6385169 OKBJYZHLIFUWOD-UHFFFAOYSA-N 323.400 2.825 0 1 DFAF CCOc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2 28234322 CVGHDEGRWRQCSZ-UHFFFAOYSA-N 307.353 2.848 0 1 DFAF Cc1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1C 114346787 CKSGWNWLYXUENQ-UHFFFAOYSA-N 306.369 2.958 0 1 DFAF CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)CC1 61905499 OJHUWALALVOLLL-LBPRGKRZSA-N 308.809 2.718 0 3 DFAF CC(C)=C(C)CC[C@]1(CO)Nc2ccc(C(=O)O)cc2C[C@H]1O 2356803742 XJIQAMCSOZMCFH-SJLPKXTDSA-N 319.401 2.581 0 1 DFAF COc1ccc([C@H]2COc3cc(O)cc(OC)c3C2)c(O)c1 14758780 IIGJRKXUKWYUHK-SNVBAGLBSA-N 302.326 2.834 0 1 DFAF biogenic C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]13CC(=O)[C@H](CC[C@@H]21)C3 238761770 AEWXPTPDMUDJQX-QJVVAYILSA-N 306.446 2.932 0 1 DFAF CN(Cc1cn([C@@H]2CCCC[C@H]2O)nn1)CC1CCCCC1 142073952 MKHAMIMFRFFINU-IAGOWNOFSA-N 306.454 2.766 0 1 DFAF Cc1noc(C)c1CN1CC[C@H]2O[C@@H](COCC3CC3)CC[C@H]21 299843866 YTJFDQWQDULTOL-KBAYOESNSA-N 320.433 2.840 0 1 DFAF COc1cc(-c2nc3cc(N)c(N)cc3[nH]2)cc(Cl)c1O 587046428 UFANMVXAINGDDD-UHFFFAOYSA-N 304.737 2.762 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4c1OCO4)[C@@H](C2)C3=O 587454765 XSDPZNCRBMJSLI-YVEFUNNKSA-N 310.305 2.913 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2c(F)cnc(Cl)c2[nH]1 587093395 DIEHOZGCIURCGL-BYPYZUCNSA-N 324.665 2.880 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCc4nc(C)ncc41)[C@@H](C2)C3=O 587437037 VQOWXCXPNUWLAP-ORAYPTAESA-N 322.364 2.773 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 587785090 LHYYNGMVFKZYDM-NEPJUHHUSA-N 322.368 2.671 0 1 DFAF COC(=O)c1ccoc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447949 ALLVPAQNMPUOGT-BDJLRTHQSA-N 314.293 2.564 0 1 DFAF Cc1c(Br)cnc2nc(/C=C/C=C\C(=O)O)[nH]c12 587965042 GMCKBMWMCIPUGP-HZDAAVBUSA-N 308.135 2.683 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(Cl)ncc3[nH]2)cn1 587245554 VXKAZIIRZOGLPR-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF CC(C)/C=C/CN1CCC2(CC[C@H](CNC(=O)C(C)C)O2)CC1 12155160 CZBVFEHTOBTSRQ-FUTAKVPZSA-N 322.493 2.984 0 1 DFAF CN(CC1CCOCC1)c1nncc(-c2ccccc2F)n1 12373595 JIKIBMRBCXWLER-UHFFFAOYSA-N 302.353 2.541 0 1 DFAF CCC(CC)N1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1 13561124 UANNPGYXXCWWEH-UHFFFAOYSA-N 317.477 2.628 0 1 DFAF Oc1c2c(c(O)n1-c1nnc(CCc3ccccc3)[nH]1)CCCC2 169688155 OKPANTIQXMHBCE-UHFFFAOYSA-N 324.384 2.671 0 1 DFAF COc1ccc2c(c1)c1c(O)oc(=O)nc1n2Cc1ccccc1 169721502 AOMUHSWQULFWLS-UHFFFAOYSA-N 322.320 2.905 0 1 DFAF CN(CCOc1cc(COc2ccccc2)on1)CC1CC1 1857592274 IUQRCZUTOWCELC-UHFFFAOYSA-N 302.374 2.974 0 1 DFAF Cn1cc(NC(=O)Cn2ccc(-c3cccc(Cl)c3)n2)cn1 1857761411 SRNASEJQOUXIEL-UHFFFAOYSA-N 315.764 2.576 0 1 DFAF COc1ccc([C@](C)(O)c2ncnc3cc(OC)ccc23)cc1 1911585672 YXUZCLNQKSCTOW-SFHVURJKSA-N 310.353 2.903 0 1 DFAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@H](O)C(=O)C[C@]21C 2356399345 SVUCVTQMJOSTKG-GGSCQDKMSA-N 316.441 2.962 0 1 DFAF COc1cc([C@H]2[C@H]3CCC[C@@H](O)[C@H]3C=C[C@H]2C)oc(=O)c1C=O 2356425818 SSSAXSWSFJNJIO-UHABECJLSA-N 318.369 2.528 0 1 DFAF Cc1cc(-c2nc3c(C)[nH]n(Cc4ccccc4)c-3n2)n(C)n1 103526704 NDAPMIGHOQEYRD-UHFFFAOYSA-N 306.373 2.777 0 1 DFAF COC(=O)/C=C/C[C@H]1OCCC[C@@H]1OC(=O)c1ccccc1 28462720 ICBIIFKEAUJIEM-BKTZVYDRSA-N 304.342 2.510 0 1 DFAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 2356463116 PEXPJFWTSZLEAQ-TUHRKAQSSA-N 318.413 2.589 0 1 DFAF COC(=O)[C@@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2ccccc2)N1 62339314 ZRPFXMVEESNOOZ-FUHWJXTLSA-N 320.392 2.955 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)o3)cn2)cc1 36476233 AQBYVCYPJOMFRM-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF COc1cc2c(cc1O)C[C@@H](c1cc3c(cc1O)OCO3)CO2 14645794 MBIKSISXYLIKEM-SNVBAGLBSA-N 316.309 2.554 0 1 DFAF biogenic CCCCCCC(=O)O[C@@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C 40743313 GSJBATVYCNJQGP-JJXSEGSLSA-N 311.422 2.667 0 1 DFAF CC[S@](=O)C(=O)N(CCCC[S@](C)=O)C1CCCCC1 96931500 COYPRTRJKIPMNO-WOJBJXKFSA-N 321.508 2.668 0 1 DFAF N=C(N)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587034398 FMZUDBWITMVJNB-ZDUSSCGKSA-N 312.398 2.765 0 1 DFAF Oc1c(Br)ccc2nc(C3CC4(COC4)C3)[nH]c12 586915117 BAOSTUVCRNRREI-UHFFFAOYSA-N 309.163 2.925 0 1 DFAF COc1cccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c12 587092956 BYKSUUAKDLILSI-SSDOTTSWSA-N 301.268 2.701 0 1 DFAF Nc1nc(O)c2nc(CCCCCCCCCCCO)[nH]c2n1 586894765 UEYFBOHLBCFPNO-UHFFFAOYSA-N 321.425 2.686 0 1 DFAF OCc1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 586894968 INXMUQZMWUFTNO-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF COc1cc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2cn1 587177510 KNGAXVZUGHCTPZ-UHFFFAOYSA-N 313.336 2.768 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)cn2)N1 587755709 QDADJADCCUVOGK-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(Br)cc3)nc2n1 587365601 FNCDSFCKIPDNFU-UHFFFAOYSA-N 318.130 2.866 0 1 DFAF CCOC(=O)[C@@H](C[C@]1(C)NCCc2cccc(Cl)c21)C(C)=O 963390391 IXNPGRNWDOLQAM-GUYCJALGSA-N 323.820 2.859 0 1 DFAF COc1cccc2cc3c(nc12)[C@@H](c1cc(O)cc(O)c1)NCC3 963041904 ZRHCBHRMULFHMP-GOSISDBHSA-N 322.364 2.890 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(C[C@@H](C)C(=O)O)N(C)[C@@H](C)C2 962618889 CMGLPWOMURTFEA-SOZUMNATSA-N 321.417 2.906 0 1 DFAF CCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1 169711624 XJAAJTNTRUKWLE-OZVIIMIRSA-N 324.421 2.524 0 1 DFAF CC(=O)N1N=C(c2ccc(F)cc2)O[C@H]1c1ccc(O)cc1 103220603 RRVYRFUKQYOBCN-INIZCTEOSA-N 300.289 2.770 0 1 DFAF CCOC(=O)CCCN1N=C2c3ccccc3CC[C@H]2CC1=O 103297184 GHAPCCOOHMWHFU-AWEZNQCLSA-N 314.385 2.529 0 1 DFAF CCc1c([C@H](C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O 28866696 CPXSCMDBZJDCCN-SECBINFHSA-N 307.344 2.828 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@H]12 2356524764 NRRGYVQICKWYRF-WVEYHORESA-N 306.446 2.930 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@]2(O)CO 2356586141 NINHPFOVRSVKMM-LFDJNIOPSA-N 302.414 2.972 0 1 DFAF C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1 45497314 GVGOZYJHWUIVHV-CYBMUJFWSA-N 319.453 2.589 0 1 DFAF CS(=O)(=O)c1ccc(/C(=C\c2ccc(F)cc2)C(=O)O)cc1 95592316 GMFKLSJNQDPTHI-XNTDXEJSSA-N 320.341 2.854 0 1 DFAF O[C@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)C1CCOCC1 586913538 MZVZLBUOFVRMBY-JTQLQIEISA-N 302.161 2.725 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccnc(N)c2[nH]1 586917922 VCHIXXOQTKQUHB-KPZWWZAWSA-N 322.368 2.757 0 1 DFAF N=C(N)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1 586878859 HXMFDMNLOVQVPZ-SOFGYWHQSA-N 306.325 2.716 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 587446893 HOGGFSGFIJSKKX-DOLVVDTRSA-N 320.388 2.959 0 1 DFAF FC(F)(F)Oc1ccc2c(-c3nc4ncncc4[nH]3)n[nH]c2c1 587126416 AOVSSQRVNZGYTJ-UHFFFAOYSA-N 320.234 2.795 0 1 DFAF COC(=O)[C@H](N=O)[C@]1(C(C)C)NCCc2c1sc(C)c2C 963018012 DJVPMIKRXUHDLJ-WFASDCNBSA-N 310.419 2.670 0 1 DFAF CN1CCc2cc3c(c4c2[C@@H]1N=Cc1cc(O)ccc1-4)OCO3 5966898 FHIDFFNXBQHJEV-GOSISDBHSA-N 308.337 2.707 0 1 DFAF biogenic CCc1cc(C(C)=O)c(O)cc1OCCCCCn1cncn1 13650584 IFBJTEQRINPMSO-UHFFFAOYSA-N 317.389 2.998 0 1 DFAF Cc1c(-c2ccc(C(=N)N)cc2)n(C)c2cc(C(=N)N)ccc12 169315965 HDEZBJGKNADJCR-UHFFFAOYSA-N 305.385 2.722 0 1 DFAF O=NN1[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 169349259 NQYAWVYAHULNLU-GEEKYZPCSA-N 319.320 2.585 0 1 DFAF N=c1ccc(-c2cn3c(-c4cccc(O)c4)cnc3cn2)c[nH]1 1857582029 AHSTWJPZPIWZAN-UHFFFAOYSA-N 303.325 2.576 0 1 DFAF O=C(c1ccccc1)N1CCC[C@@H](c2nc3cccnc3[nH]2)C1 1857612129 JZHLZZNVUDHUFP-CQSZACIVSA-N 306.369 2.978 0 1 DFAF O=C1O[C@@H]2CCCC[C@@H]2[C@@H]2C[C@]34CCCC[C@H]3[C@@H](C(=O)O4)[C@@H]12 1626150 VJVQBNQLZLZAHA-MSEALIABSA-N 304.386 2.840 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cccc(Cl)c43)[C@@H]12 101678779 CPDHISTXKSJSLT-DTZQCDIJSA-N 309.752 2.820 0 1 DFAF CC(=O)N1CCN=C(c2cccc(Cl)c2)c2c(C)nn(C)c21 28097367 JYCKIHDHYFLXCF-UHFFFAOYSA-N 316.792 2.586 0 1 DFAF CC(C)NC[C@@H](O)COc1ccc(COCC2CCC2)cc1 25971258 PZJBTYRPYPZRDJ-QGZVFWFLSA-N 307.434 2.741 0 1 DFAF CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)cc(=O)[nH]1 3820213 ATDHCZKCFPIQOT-QGZVFWFLSA-N 301.342 2.759 0 1 DFAF biogenic,in-vitro CCC[C@@H](CC1(C(=O)Nc2cn(CC)nn2)CCCC1)C(=O)O 34803276 CFNUIOLAENRJAW-LBPRGKRZSA-N 322.409 2.688 0 1 DFAF NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2 40891910 YFZCRTGOTFAQNL-MNDPQUGUSA-N 304.825 2.666 0 1 DFAF CCCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1 40954464 OYBGQTQTWNBPGP-OAHLLOKOSA-N 309.387 2.908 0 1 DFAF c1ccc2sc(NC3=NC[C@@]4(CN5CCC[C@H]4C5)O3)nc2c1 144020239 YEDNHYAORODQHQ-ZBEGNZNMSA-N 314.414 2.559 0 1 DFAF C[C@@]12C(=O)[C@@H](O)C[C@@](C)(CO)[C@H]1CC[C@@H]1[C@H]3C=C[C@](C)(C3)C[C@H]12 238776553 NGAJPPVOCGTDKG-KENULNKJSA-N 318.457 2.954 0 1 DFAF CC(=O)NC[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccs1 253639044 VDPHFEYJNHHGHQ-LGIIKBFTSA-N 302.443 2.750 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O 255217788 HLQYTKUIIJTNHH-IGZYRGHWSA-N 306.446 2.930 0 3 DFAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(C(C)C)[C@@H](C2)C3=O 587430890 WLIWPHLGOOCTCO-LKCQJKFCSA-N 301.386 2.913 0 1 DFAF COc1ccc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1 587041820 GLFWTIYVYNDEDO-JTQLQIEISA-N 320.418 2.587 0 1 DFAF O=C1COc2cc3[nH]c(-c4ncccc4Cl)nc3cc2N1 587064413 AMPRSIWBOQGOFF-UHFFFAOYSA-N 300.705 2.609 0 1 DFAF COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1 32276052 LSCPEQZEOMKWEF-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=O)NC2=O 5811781 IECROBYLYFHSPC-SKHHDZDTSA-N 317.429 2.563 0 1 DFAF COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1ccc[nH]1 13489769 HRETWRBJDBHITJ-UHFFFAOYSA-N 315.373 2.544 0 1 DFAF Cc1cc2c(cc1C)[C@H](C(=O)Nc1cnccn1)SCC2=O 13556700 PUIGNOLZRLYHIE-OAHLLOKOSA-N 313.382 2.703 0 1 DFAF Nc1nc(N)c2c(Cl)c([S@@](=O)c3ccccc3)ccc2n1 169315040 QLMGXBQWLVJJGO-NRFANRHFSA-N 318.789 2.614 0 1 DFAF C[C@H]1C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@](O)(CO)C3 1857580035 IEDJGPQBCIRQAP-RZSPCITHSA-N 306.446 2.932 0 1 DFAF OB1Oc2ccc3cc(O)ccc3c2C=C1c1cc(O)cc(O)c1 1857601247 OELUJEUXQGZHRF-UHFFFAOYSA-N 320.109 2.909 0 1 DFAF CCOC(=O)c1c(N2CCCC2)c2ccccc2n(CC)c1=O 1857642938 PSPRGWBUQUKMSW-UHFFFAOYSA-N 314.385 2.798 0 1 DFAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)CC(=O)N2 25338 WXGSQKWTQLCNDK-MRVPVSSYSA-N 303.387 2.855 0 1 DFAF COc1ccc([C@@H]2C[C@@H](c3ccc(O)cc3)NN2C(C)=O)cc1 28122358 VXZONNFKCWGVRK-ROUUACIJSA-N 312.369 2.940 0 1 DFAF O=C1C[C@@H](c2cc3c(c(OC4CCCC4)c2)OCCC3)CN1 29549249 AEBMOHIQXLCEDW-CQSZACIVSA-N 301.386 2.937 0 1 DFAF CCOC[C@H]1C(=O)NC(=O)C(CC)=C1Sc1ccccc1 102817758 YOJGOAXHKTYAID-CYBMUJFWSA-N 305.399 2.752 0 1 DFAF O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCCC1 28127209 VIJUUUIHPRKJOM-UHFFFAOYSA-N 322.415 2.981 0 1 DFAF COC(=O)c1sc2cc(Nc3ccccn3)cnc2c1N 66262402 BPAFRLWKCBHBNL-UHFFFAOYSA-N 300.343 2.804 0 1 DFAF COc1cc2c(cc1O)CCN1CC=C3CC[C@@H](OC)C[C@]321 2356551809 TUTRXAPJZDEZAM-KDOFPFPSSA-N 301.386 2.593 0 1 DFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]32)O1 2356864685 VYFGKSUQUAYCRF-BGYQIEGISA-N 324.417 2.522 0 1 DFAF COc1cc2c(cc1O)CCc1cc(O)c(OC)c(OC)c1-2 5999211 RTVAFWMIPOUAKD-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic C[C@H](OC[C@H](O)CN1CCc2ccccc2C1)c1cccnc1 219757578 KVAOYJNUAUWPPC-HNAYVOBHSA-N 312.413 2.578 0 1 DFAF CNC(=O)c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1C 621430553 ZFRSNHIPJAJCTC-UHFFFAOYSA-N 323.356 2.875 0 1 DFAF Nc1c(F)cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1F 587135041 QUHXTQAJLVZRQZ-UHFFFAOYSA-N 301.256 2.672 0 1 DFAF COc1cc(C)c(N)c(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587248702 FPVJKTGWKHVTCW-UHFFFAOYSA-N 315.304 2.966 0 1 DFAF COC(=O)c1cccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587962671 VKKRIRTYNFGYEJ-UHFFFAOYSA-N 324.336 2.567 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C(=O)O)o1)[C@@H](C2)C3=O 587455174 KDVRLVXOTHLTHF-DYZYQPBXSA-N 314.293 2.649 0 1 DFAF COc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587443148 OYMWLYGCJGQWAO-ACJLOTCBSA-N 312.321 2.898 0 1 DFAF Cc1cnc(Cl)c2[nH]c(-c3c(N)cccc3C(=O)O)nc12 587248144 FOFRCOPWACXQKU-UHFFFAOYSA-N 302.721 2.867 0 1 DFAF COC[C@H]1[C@@H]2[C@H]1CC[C@]21NCC(C)(C)c2cc3c(cc21)OCO3 963390845 NMNNPZFWIPTLSC-QUNUHXHTSA-N 315.413 2.794 0 1 DFAF CCc1cc(NCc2cc(C)c(C)nc2OC)c(=O)[nH]c1C 5847432 HMYOYYAKSLLNNF-UHFFFAOYSA-N 301.390 2.878 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C)c(C)c1 13806618 HJLGJGGRISXTHZ-SGAFJUGLSA-N 300.402 2.780 0 1 DFAF O[C@H](Cn1ncc2c(N3CCCCC3)ncnc21)c1ccccc1 13682887 DVUQHEVEDSUZRQ-MRXNPFEDSA-N 323.400 2.550 0 1 DFAF CCC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 101309039 CDISWMIAALSMLV-JHNDHUHGSA-N 301.386 2.674 0 1 DFAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccco1 117587448 QYJPWXJSNYCFSW-UHFFFAOYSA-N 315.373 2.791 0 1 DFAF COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(O)c3o2)cc1 14757467 OVFDXRVXQRNNCT-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic COc1ccc([C@@H]2CC(=O)Oc3cc(OC)cc(O)c32)cc1 13459648 GHTMZKMSGXXDAX-ZDUSSCGKSA-N 300.310 2.850 0 1 DFAF biogenic CNC(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224736403 UJEUERZMTZKCIO-UHFFFAOYSA-N 322.343 2.892 0 1 DFAF Cn1cc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cn1 221316773 FSQDJSYFAZOQND-UHFFFAOYSA-N 312.381 2.575 0 1 DFAF Nc1nc2nc(C(F)(F)F)nc-2c(OCC2CCCCC2)[nH]1 95920870 DMTNMDIKSMRUDA-UHFFFAOYSA-N 315.299 2.865 0 1 DFAF in-vitro COc1ccc2cc([C@]3(O)CN4CCCC[C@H]4CO3)ccc2c1 253947802 WDIBAIKLRAYWDS-HKUYNNGSSA-N 313.397 2.878 0 1 DFAF Nc1nccnc1C(=O)Nc1ccc2[nH]c(CC3CC3)cc2c1 618010150 QNAZTYMEHKYFCI-UHFFFAOYSA-N 307.357 2.745 0 1 DFAF NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1 653895001 HNPAUMYBQXZAJH-UHFFFAOYSA-N 322.408 2.807 0 1 DFAF O=c1oc2ccc(Cl)cc2c(=O)n1-c1ccc(F)cc1F 653831403 RTIVOKUPYVSTDD-UHFFFAOYSA-N 309.655 2.876 0 1 DFAF Nc1ccnc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc12 587091955 PMEWWUZHYFZPDU-UHFFFAOYSA-N 309.251 2.543 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587222449 LBAZYZPBDYHWNW-NSHDSACASA-N 307.279 2.681 0 1 DFAF COc1nccc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c12 587234806 XAZAYVZVRPUPKD-UHFFFAOYSA-N 302.378 2.508 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587786537 REUPAFZISMRYSF-SNVBAGLBSA-N 316.336 2.629 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](C(C)(C)C(=O)OC)CC2=O 587483457 WZGJFORAQYWCTE-AWEZNQCLSA-N 306.358 2.878 0 1 DFAF Cc1c(O)c(C=O)c(O)c(C(=O)CCc2ccccc2)c1O 14815207 HKKGGXRAYMJKFW-UHFFFAOYSA-N 300.310 2.740 0 1 DFAF biogenic,in-vitro CNc1ncnc2c1N=C(c1ccc(Br)cc1)CO2 169307717 JMRXWGJGKMUMHQ-UHFFFAOYSA-N 319.162 2.794 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(Cl)nc1 169368042 GOJWRHCDABBPFH-MCUFYMNWSA-N 318.804 2.774 0 1 DFAF Cc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1 8577842 JPRGFUXVUPWSIO-UHFFFAOYSA-N 319.451 3.000 0 3 DFAF Cc1nc2sc([C@H](c3ccco3)N3CCCCC3)c(O)n2n1 23158051 FIZBKKXOYCSJHD-LBPRGKRZSA-N 318.402 2.973 0 1 DFAF Cc1ccncc1-n1ncc2c(=O)[nH]c(CC3CCCC3)nc21 116226212 CSSBJHAXEMZWQF-UHFFFAOYSA-N 309.373 2.545 0 1 DFAF O=C1O[C@H](O)C(c2ccc3ccccc3c2)=C1Br 28642591 IBKWHXBLINPTLG-ZDUSSCGKSA-N 305.127 2.821 0 1 DFAF CCCN1CCO[C@H]2Cc3c(SC)ccc(OC)c3C[C@@H]21 27549830 IAQQIACRGFGBHE-HOCLYGCPSA-N 307.459 2.995 0 1 DFAF Oc1ccc([C@@H]2C[C@@H](O)c3ccc4c(c3O2)CCO4)c(O)c1 2356574114 NKSQFDREVYRDSD-ZBFHGGJFSA-N 300.310 2.590 0 1 DFAF COC(=O)c1cc(OC)c2c(c1-c1ccccc1C=O)OCO2 40412423 JCNCRHNWYJARTB-UHFFFAOYSA-N 314.293 2.690 0 1 DFAF COc1ccc([C@H]2NC(=O)c3c(C)cc(C)nc3N2)c(OC)c1 40896321 WMMMTMGSSOMMQV-OAHLLOKOSA-N 313.357 2.570 0 1 DFAF COc1cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)c1C 198804585 JQBKXMWRQXJFAU-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF CN(C)c1cccc(-c2ccc3c(N)c(C(N)=O)sc3n2)c1 95605841 UHWFMLBHBMKLBL-UHFFFAOYSA-N 312.398 2.710 0 1 DFAF CC(C)(C)OC(=O)N1CCC2(C=C(Br)NO2)CC1 231288563 LLNQXYFVVVPJGC-UHFFFAOYSA-N 319.199 2.527 0 1 DFAF O=C(CC1CCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1 96283286 YHBYNMGGBYICQG-CALCHBBNSA-N 313.445 2.947 0 1 DFAF Clc1c[nH]c2ncc(-c3cncc(N4CCOCC4)n3)cc12 148513464 WBMJTUVVLLAXBU-UHFFFAOYSA-N 315.764 2.510 0 1 DFAF Nc1cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1N 587174383 IZBGLUKJZDFKQG-CYBMUJFWSA-N 324.363 2.590 0 1 DFAF COC(=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812573 ZUAYOHBSCSSLDC-WPPNPWJKSA-N 316.170 2.511 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(N)nc4ccccc34)[nH]c12 587253271 FHRQVHJPBKVYDN-UHFFFAOYSA-N 318.336 3.147 0 1 DFAF COc1ccc(OC[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587399122 IDCBXYSMPBJEDU-CQSZACIVSA-N 313.353 2.999 0 1 DFAF COC[C@@H](C)OC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521194 DGRQOHZLRHSARS-OCCSQVGLSA-N 304.386 2.951 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccncc1OC)[C@@H](C2)C3=O 587436296 NCORIOMFEPCTRC-SCLBCKFNSA-N 311.337 2.762 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CN(C(C)C)C[C@@H]1C)[C@@H](C2)C3=O 587439892 XGCUCFLYNWAXEH-KQYVJACZSA-N 301.386 2.542 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H]([C@@H]3CCOC(C)(C)C3)c3cccc1c32 963030577 NXKSOZGYXIPKRC-SNUQEOBHSA-N 314.429 2.986 0 1 DFAF COC(=O)/C(=C/c1ccc(C)cc1)CCCCP(=O)(O)O 1857769995 VKVJYWXTSOMRFM-SDNWHVSQSA-N 312.302 2.899 0 1 DFAF CCCN(C)C(=O)c1onc(-c2ccc(OC)cc2)c1[C@@H](C)O 2356317653 JRHKFPLUWYZQPN-LLVKDONJSA-N 318.373 2.886 0 1 DFAF CCc1c(Cc2cc(C)cc(C)c2)n(CSC)c(=O)[nH]c1=O 6425254 UDLWDTVVAGHDKN-UHFFFAOYSA-N 318.442 2.627 0 1 DFAF COc1ccc(Cl)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2C 100861572 URRSLVJQSFUFPU-CHWSQXEVSA-N 308.809 2.704 0 1 DFAF COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2C1CCCCC1 28022735 ZETLSIFNZLWECV-UHFFFAOYSA-N 314.341 2.950 0 1 DFAF CN1CC(c2ccc(Oc3ccc(F)cc3)cn2)=C(O)C1=O 28649592 NWQMWPOUJIHBCA-UHFFFAOYSA-N 300.289 2.754 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CCC2=O 61946642 BPQAKCJOAQKQNS-GTTLQXADSA-N 304.430 2.850 0 1 DFAF CNC(=S)n1nc(-c2ccc(Cl)c3ccccc23)nc1N 26823047 FWPQZKUHEXQULX-UHFFFAOYSA-N 317.805 2.686 0 1 DFAF COc1cc(NC(=O)[C@@]2(C)CCN2C(C)C)cc(OC)c1OC 61925549 IKCODJVDFUNRFW-QGZVFWFLSA-N 322.405 2.524 0 3 DFAF CC1(C)C(=O)[C@H](O)C[C@@H]2[C@@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@H]21)C4 2356471060 JIFMUBGDQFHFCD-KUYMHIFUSA-N 302.414 2.914 0 1 DFAF O=C(N[C@@H]1CCC[C@@H](C(=O)O)C1)NC12CC3CC(CC(C3)C1)C2 84688654 PIVDWDMPMOINEH-JWINVHKUSA-N 320.433 2.898 0 1 DFAF COc1ccc(I)c2c1CNC(C)(C)C2 44406737 ZBBMYDOXLNIXHV-UHFFFAOYSA-N 317.170 2.724 0 1 DFAF CNC(=O)c1cccc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144689694 CIIYFOHYDWIWMA-OAHLLOKOSA-N 307.271 2.825 0 1 DFAF COc1cc2nc(=S)n(C[C@@H]3CCCO3)c(O)c2cc1OC 239009592 AXFNNEMTTZWCJF-VIFPVBQESA-N 322.386 2.668 0 3 DFAF O=C(NCCCC1CCNCC1)Nc1ccc2nnsc2c1 95581319 PUVFTASIFRJXRN-UHFFFAOYSA-N 319.434 2.593 0 1 DFAF COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(C(C)C)[C@@H](C2)C3=O 587430893 WLIWPHLGOOCTCO-PUPYBWJYSA-N 301.386 2.913 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc[nH]n2)N1 587796004 PJZFFBMTDCKMJH-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586891235 PLSIURCPMOHROV-MEDUHNTESA-N 309.369 2.807 0 1 DFAF Nc1ccc(Cc2nc3cccc(Br)c3[nH]2)cn1 587254222 WRJVAPDVGYMKQZ-UHFFFAOYSA-N 303.163 2.893 0 1 DFAF Nc1cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2cn1 587111671 AAOUAQOVGNBSDX-JTQLQIEISA-N 321.306 2.801 0 1 DFAF Cc1cc2nc(-c3cccnc3SCC(=O)O)[nH]c2c(C)n1 586967605 BRFYWHDRTUOANV-UHFFFAOYSA-N 314.370 2.813 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587235697 QDQZONXQEWMFBB-KBPBESRZSA-N 319.364 2.643 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ncc[nH]1)(c1ccco1)O2 587396844 QBPCMQLLNJZATQ-QGZVFWFLSA-N 309.325 2.802 0 1 DFAF Nc1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c2ccccc2n1 587254738 XRDAIOUITMSYIA-UHFFFAOYSA-N 316.324 2.942 0 1 DFAF CC1([C@@]2(CC(=O)C(F)F)NCCc3c(C(=O)O)cccc32)CC1 963125189 SBYIFWHWPVYOAO-KRWDZBQOSA-N 323.339 2.750 0 1 DFAF O=C(O)[C@]1(c2ccco2)c2c(F)cccc2C[C@@H]2CCCN21 963099542 HXZCYIGETAAIIS-SJCJKPOMSA-N 301.317 2.767 0 1 DFAF O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1 13586902 NPATVCXCHCPFCB-OAHLLOKOSA-N 308.381 2.665 0 1 DFAF CCCC1=Nc2ncnn2[C@H](c2cccs2)[C@@H]1C(=O)OCC 169690760 GTMKYTATFZTZSE-CHWSQXEVSA-N 318.402 2.995 0 1 DFAF COc1cc(C[S@@](=O)c2ccc(O)cc2)cc(OC)c1OC 6005571 VXIHXSAKWFINBO-QFIPXVFZSA-N 322.382 2.726 0 1 DFAF CC(C)=CCc1c(O)c2nccnc2n(-c2ccccc2)c1=O 100817667 OOBFCGMOKHMBSJ-UHFFFAOYSA-N 307.353 2.995 0 1 DFAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NC3CCCCC3)=C[C@H]2N1 101109490 XRCRSWYNICPEKY-GXTWGEPZSA-N 312.335 2.966 0 1 DFAF Cc1c(C(=O)c2cccs2)cc2c(c1C)O[C@@H](C(=O)O)C2 27997866 PYGURQPMVJUSJG-GFCCVEGCSA-N 302.351 2.984 0 1 DFAF O=CN1c2c(O)cccc2[C@@]23CCN4CC=CC5(CCC12CC5)[C@@H]43 13373739 HFJOOCCBBBHZDB-YNIZLOQISA-N 322.408 2.563 0 1 DFAF biogenic CC(C)CNc1c2n(c(=O)n(C(C)C)c1=O)[C@@H]1CCCC[C@H]1N2 82205886 VGNDPSUVUSBWHJ-CHWSQXEVSA-N 320.437 2.568 0 1 DFAF COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cn1 95578112 VNASXZBCMQENRS-UHFFFAOYSA-N 320.352 2.500 0 1 DFAF O=C(NC1CCCCC1)O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O 263590934 HXCMJZWVBAGEFX-BVUBDWEXSA-N 320.433 2.835 0 3 DFAF COc1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2n1 587092263 UIGSADWUXRJQRV-UHFFFAOYSA-N 324.262 2.970 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cnc([C@H](C)O)s3)nc2c1 587021875 LUIYMLZXTMQNFK-ZETCQYMHSA-N 305.359 2.757 0 1 DFAF O=C(Cc1nc2c(Cl)ccnc2[nH]1)OCc1ccccc1 587781562 LDXBKFYQFZVNQS-UHFFFAOYSA-N 301.733 2.897 0 1 DFAF N[C@@H](Cc1ccccc1Cl)c1nc2cnc(Cl)[nH]c-2n1 587059387 RDNFOLWSZHONHR-VIFPVBQESA-N 308.172 2.854 0 1 DFAF Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963230204 LXGDNCNOJMNHQD-DOTOQJQBSA-N 308.337 2.825 0 1 DFAF CCCSCCCNC(=O)Cn1cc2c(n1)CC[C@H](C)C2 5148607 ZHJGZYIHONJOBC-ZDUSSCGKSA-N 309.479 2.657 0 3 DFAF CC(C)c1ccc(S(=O)(=O)c2c[nH]c(=S)nc2N)cc1 5053537 IFYPLWOGOUTZFC-UHFFFAOYSA-N 309.416 2.678 0 3 DFAF Cc1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)on1 13555205 PBXYDBFWGBYZJX-UHFFFAOYSA-N 306.631 2.698 0 1 DFAF Fc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1C1CC1 150030869 CRCJWDIBTPRFQN-HNNXBMFYSA-N 314.364 2.898 0 1 DFAF CC(=O)Oc1cccc(C=C2N=C(c3ccccc3)OC2=O)c1 1857585182 SOLRFDBUIJWGIT-UHFFFAOYSA-N 307.305 2.956 0 1 DFAF O=C(Nc1ccc2[nH]c(=O)cc(C(=O)O)c2c1)Oc1ccccc1 1708111 OBLFWQZBDQHUBY-UHFFFAOYSA-N 324.292 2.837 0 1 DFAF CC1CCN(c2ncc3c(n2)CCN(Cc2ccccn2)C3)CC1 21640302 NRGCIKAQYWGSRD-UHFFFAOYSA-N 323.444 2.666 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101764201 NNGPMBUGFRTOQN-UGFHNGPFSA-N 322.836 2.849 0 1 DFAF CS/C=C/C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 35086357 ZJGBZGLZDFRJRA-XZZICDDXSA-N 316.426 2.641 0 1 DFAF CCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2 34620295 SUCNRFFYZAMZJS-UHFFFAOYSA-N 313.748 2.739 0 1 DFAF CC(C)n1nc(-c2ccc3c(c2)CCCO3)c2c(N)ncnc21 71294918 QGKJNBCCMVIKIT-UHFFFAOYSA-N 309.373 2.981 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)nn1 49089073 WWJUMKBYECETBC-STQMWFEESA-N 305.385 2.518 0 1 DFAF O=C(Nc1ccncn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O 95577066 DKAQTDPUAXRGBO-ZDUSSCGKSA-N 323.356 2.801 0 1 DFAF C1CC[C@@H]([C@@]23C[C@@H](C[C@H]4CCCN[C@@H]42)[C@H]2CCCCN2C3)NC1 238761653 YUKCLPPRYNXRAF-MUJBESKKSA-N 317.521 2.761 0 1 DFAF CC(=O)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1 473090815 APXUNWUQRZQBCH-QZTJIDSGSA-N 301.430 2.913 0 1 DFAF CCOC(=O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587797175 MEDOGFZPHWUBIL-KRTXAFLBSA-N 316.170 2.727 0 1 DFAF COC(=O)c1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2cn1 586880361 PRWZLHZGVGLBDO-VOTSOKGWSA-N 323.308 2.509 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cn3cccnc3n1)O2 587394306 TWWHETSUVPGCSW-QGZVFWFLSA-N 308.341 2.501 0 1 DFAF Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c1C 586931294 PVISMEIURVFNOV-UHFFFAOYSA-N 319.386 2.690 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)N(C)C)CC2=O 587467609 FMHVJONXEGMCNJ-QGZVFWFLSA-N 305.374 2.547 0 1 DFAF CC(C)C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976147 PXTTUPHZZUMXDB-ZIAGYGMSSA-N 313.334 2.531 0 1 DFAF O=NN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 169349257 NQYAWVYAHULNLU-QKPAOTATSA-N 319.320 2.585 0 1 DFAF CN(C)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 1329574 TXVHZKNOCWGYIA-UHFFFAOYSA-N 312.398 2.805 0 3 DFAF CCc1cccc(NC(=O)N[C@H]2CC(=O)N(C3CCCC3)C2)c1 6806701 MGHAUAIPIVRYEI-HNNXBMFYSA-N 315.417 2.914 0 1 DFAF CCOC(=O)c1cn2c3c(ccc(C)c3c1=O)O[C@@H](CC)C2 6857761 UZCKINDVUJGXKU-NSHDSACASA-N 301.342 2.658 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1ccccc1F 101662873 RZXFWPFZXOSXKG-MNWMYKRDSA-N 302.309 2.919 0 1 DFAF O=C(Nc1ccccc1)c1c2n(c(=O)c3ccccc13)CCN2 101681576 HCHFSFPBZIQBHN-UHFFFAOYSA-N 305.337 2.679 0 1 DFAF O=C(Nc1nncs1)c1ccc(COc2ccccc2)o1 21213581 ZQLODMYLQODMLE-UHFFFAOYSA-N 301.327 2.962 0 1 DFAF COC(=O)Cc1ccc(NC(=O)c2cc3cc(O)ccc3[nH]2)cc1 27549370 XHZFGHRGDFVDLU-UHFFFAOYSA-N 324.336 2.841 0 1 DFAF Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c2ccccc12 28348446 PHTGIFLTIGHZKM-UHFFFAOYSA-N 321.379 2.946 0 1 DFAF CCNCC(=O)N1CCn2cccc2[C@H]1c1cccc(Cl)c1 35808495 DGECYLLQPJGNOA-QGZVFWFLSA-N 317.820 2.683 0 1 DFAF COc1ccc(-c2cc(=O)oc3cc(O)cc(OC)c23)cc1O 13340162 XPCAYUFAARQBKK-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C(=O)[C@H](O)CC[C@@]43C)[C@H]1CCC(=O)O2 40752541 JKNJQLJNXNWQFK-XZAQHNEMSA-N 320.429 2.865 0 1 DFAF O=C1OC2(CCN(c3nc4ncccc4[nH]3)CC2)c2ccccc21 40954686 HGIKLJRULHRHFD-UHFFFAOYSA-N 320.352 2.624 0 1 DFAF CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/CC[C@@H]1OC(C)=O 199307445 QHXMFFURBASZNH-AZMFVCCFSA-N 312.406 2.757 0 1 DFAF CCCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1 149865634 OAYYZPAJZYKKHW-OAHLLOKOSA-N 307.390 2.793 0 1 DFAF CC[C@H]1C/C=C\C[C@@H](c2ccccc2)NC(=O)CCC(=O)N1 95662890 SRVHLIXJHICTLS-KQLNYGGHSA-N 300.402 2.869 0 1 DFAF O=C1NC(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cccc(Cl)c43)[C@H]12 299807944 CPDHISTXKSJSLT-TUUVXOQKSA-N 309.752 2.820 0 1 DFAF O=C1CC[C@H]2[C@@H](CCN2Cc2ccncc2)N1c1ccccc1 299842736 WLLWKNIGDQSRAV-ZWKOTPCHSA-N 307.397 2.852 0 1 DFAF COC(=O)c1ccc2nc(-c3ccc(F)c(OC)c3N)[nH]c2c1 587133671 YVAZXQZLVIATIB-UHFFFAOYSA-N 315.304 2.746 0 1 DFAF Oc1ncnc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12 587131616 QAFRDNHISAQRGT-UHFFFAOYSA-N 302.284 2.940 0 1 DFAF Cn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2CC(=O)O)cn1 587632377 VTQVLUAHYBKDSH-UHFFFAOYSA-N 307.712 2.988 0 1 DFAF Cc1ccc([C@@]2(C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587407761 KWLILWRBFKVUSZ-GOSISDBHSA-N 311.337 2.831 0 1 DFAF COCCOC[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400213 PBQJAJJZHSCHSF-SFHVURJKSA-N 321.417 2.990 0 1 DFAF O=C(/C=C/c1cccc(Cl)c1)n1[nH][n+](=O)c2ccccc21 1772653444 NKZPAXTUCYUDCE-CMDGGOBGSA-N 300.725 2.891 0 1 DFAF CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3cccc1c23 13741460 CNDQKNWPXPSTGA-UHFFFAOYSA-N 303.369 2.877 0 1 DFAF COc1cc(O)cc(CCc2cc(OC)c(O)c(OC)c2)c1 15113690 QMVWJHOTQVWOLC-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF biogenic CCOC(=O)c1ccc(N2C(=O)CC(C)(CC)CC2=O)cc1 4377608 ZSTXFOWBWREAJT-UHFFFAOYSA-N 303.358 2.933 0 3 DFAF CC(C)CN1CC[C@@]1(C(=O)N=c1cc[nH]cc1)c1ccccc1 1857596889 JOHPEUBXNKJZAM-IBGZPJMESA-N 309.413 2.699 0 1 DFAF CCOC(=O)CSc1nnc2c(n1)[C@@]1(C)CC[C@@H]2C1(C)C 421745 ZNMKSGIVCSDKRG-BJOHPYRUSA-N 307.419 2.702 0 1 DFAF CC1(C)C(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1 29416891 QRCHYGHUIAGFIJ-UHFFFAOYSA-N 308.385 2.611 0 1 DFAF CC1(C)C(=O)[C@@H](O)[C@@]2(C)[C@H]3CC(=O)[C@]4(C)C=C[C@]3(CC[C@@H]12)C4 104370434 BSGGRZQAABTTBE-LLGGVDHNSA-N 302.414 2.914 0 1 DFAF in-man Nc1cccc2c1C[C@@H](O)[C@@H](N1CCC(c3ccccc3)CC1)C2 28236678 RDNZGIFRHJCAOF-LEWJYISDSA-N 322.452 2.977 0 1 DFAF CC[C@@]12C[C@H]3O[C@@H]1[C@H](O)CN1CCc4c(n3c3ccccc43)[C@H]12 2356454076 XZBRHUQSISPWRP-FDMITFGQSA-N 310.397 2.613 0 1 DFAF O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1c[nH]cn1 28822042 GLBKHCBIGFSSDN-UHFFFAOYSA-N 315.764 2.755 0 1 DFAF O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCC1 72112190 YIJUUCWEDIGAFV-QGZVFWFLSA-N 316.812 2.630 0 1 DFAF CNc1ccc2c(c1)nc(C)n2S(=O)(=O)c1ccccc1 49808569 OPTDJZLIEVMMPF-UHFFFAOYSA-N 301.371 2.623 0 1 DFAF COc1cc([C@H](Cc2cccc(Cl)c2)NC(C)=O)oc(=O)c1 1911571987 IAOBAHRVJLMSJU-AWEZNQCLSA-N 321.760 2.722 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]3c4ccccc4[C@@H](c4c(Cl)cccc43)[C@@H]12 40403874 CPDHISTXKSJSLT-SLBVQIDZSA-N 309.752 2.820 0 1 DFAF O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)C1=S 40402678 QVKFBOWAJDLJMT-UHFFFAOYSA-N 324.405 2.960 0 1 DFAF O=C1C[C@H]2O[C@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 96933058 UGEVZBUUQCFIJD-JYBIWHBTSA-N 324.376 2.897 0 1 DFAF CN(C)C(=O)OCC[C@H](CC[C@H](O)c1ccccc1)N(C)C 473090049 UKDDGECBQDAWQV-HOTGVXAUSA-N 308.422 2.519 0 1 DFAF Cc1cc(C)cc(CSc2nc3c(O)nc(N)nc3[nH]2)c1 653903312 GDHBKBSHWIHVGK-UHFFFAOYSA-N 301.375 2.550 0 1 DFAF Cn1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578437 ADFUZCWMOAAKJJ-MAUKXSAKSA-N 322.320 2.829 0 1 DFAF CNc1c(F)cccc1-c1nc2cc(C(=O)OC)ncc2[nH]1 587135462 BUJWAGDJTLPELP-UHFFFAOYSA-N 300.293 2.592 0 1 DFAF CCCCNc1nc(N)ncc1OCc1nc2ccccc2[nH]1 145341205 XXBDXTPFOMPKGB-UHFFFAOYSA-N 312.377 2.726 0 1 DFAF CC(C)=CCC[C@H](C)CCO[P@@](=O)(O)OP(=O)(O)O 13524077 MDPFRHMROKBMSH-JTQLQIEISA-N 316.227 2.985 0 1 DFAF COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1 13538540 VJTFFQVPUOHSOE-UHFFFAOYSA-N 308.341 2.982 0 1 DFAF COc1ccc2[nH]c3c(c2c1)C[C@@H](NC(=O)C(F)(F)F)CC3 13777755 RGOMYKKRZRSDPU-QMMMGPOBSA-N 312.291 2.712 0 1 DFAF O=C(NC1CCCC1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl 220925 XTLYIXGMQGXCPN-HNNXBMFYSA-N 320.820 2.890 0 1 DFAF CCNC(=S)Nc1nnc2c(Cl)nc3ccc(C)cc3n12 103205753 CGYOFLCWOZFMGS-UHFFFAOYSA-N 320.809 2.546 0 1 DFAF Cc1cc(-c2ccccc2)n[n+](CCCCCC(=O)O)c1N 26509102 LGJOKXBKPXCOFZ-UHFFFAOYSA-O 300.382 2.572 0 1 DFAF COc1cc2c(cc1C=CC=CC(=O)N1CCCC1)OCO2 2356467264 JKSXODVEENISMT-UHFFFAOYSA-N 301.342 2.616 0 1 DFAF CC=C1CN(C)C[C@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@@H]12 2356567179 LAXAPBLASXHNHX-ZBFHGGJFSA-N 324.424 2.953 0 1 DFAF COc1ccc2c(c1O)-c1c(cc(OC)c(OC)c1O)CC2 143768200 WCKORXAXYAXPAK-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(F)c1 96903985 AZADZTJNTACNKV-UHFFFAOYSA-N 308.313 2.571 0 1 DFAF Cc1cnc(Cl)c2[nH]c(-c3cccc(S(C)(=O)=O)c3)nc12 586927878 YPOMZKMIFGSQHV-UHFFFAOYSA-N 321.789 2.990 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](Cn1c(=O)oc3ccccc31)O2 587402378 ZRMNZGPEQIJFNL-NSHDSACASA-N 324.336 2.519 0 1 DFAF COc1ccc(/C=C\Cc2nc3ccnc(N)c3[nH]2)c(OC)c1 587930850 WKPCYRVDJMJFMQ-ARJAWSKDSA-N 310.357 2.813 0 1 DFAF COC(=O)c1ccoc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405959 ZLMWNROFYKEWND-ZDUSSCGKSA-N 301.298 2.663 0 1 DFAF Nc1ccc(/C=C\c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 587252218 TUJDEIRGGVBBLY-UTCJRWHESA-N 306.325 2.646 0 1 DFAF CS(=O)(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587090827 YWRMUODNTOWEDZ-UHFFFAOYSA-N 323.324 2.502 0 1 DFAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(F)c(F)c1 587368536 SHZDVXXQTMTXDH-UHFFFAOYSA-N 303.268 2.613 0 1 DFAF Oc1ncnc2[nH]c(-c3ccc(Br)cc3F)nc12 587142909 QKCSHWGQHOSDAD-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF CCn1ccnc1[C@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963607699 JZTKXJKOCKZUGY-ZBEGNZNMSA-N 301.390 2.544 0 1 DFAF CC[C@H](O)[C@]1(CC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962718827 WPKBQVXIGANSPB-VNHYZAJKSA-N 315.335 2.709 0 1 DFAF Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1 167359897 HQSAJPPYHDESIU-UHFFFAOYSA-N 313.342 2.681 0 1 DFAF COc1cc2c3c4[n+](cc2c(OC)c1OC)CC[C@H]4CCC3 1654914 NSPZQGTYRCZOMX-LLVKDONJSA-N 300.378 2.977 0 1 DFAF Cn1cc(C(=O)NC(=S)Nc2ccccc2C(C)(C)C)cn1 103170734 GRMBBBOSDPGWQG-UHFFFAOYSA-N 316.430 2.844 0 1 DFAF Cc1ccc(-c2nnc(-c3cnc4ccccn4c3=O)o2)cc1 103186724 MJHFTOLTAHJPGA-UHFFFAOYSA-N 304.309 2.720 0 1 DFAF CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)O)/C(=C\S(=O)(=O)O)CC1 103586240 DGQQFMFGQBQZSD-AXRGRBPCSA-N 300.420 2.912 0 1 DFAF biogenic,in-vitro CN1C[C@@H](CCN2CCC2)Oc2ccc(Cl)cc2C1=S 26275722 FZKQUXBCPAYRMT-GFCCVEGCSA-N 310.850 2.804 0 1 DFAF c1ccc(-c2nnn[nH]2)c(OCc2ccc3ccccc3n2)c1 26490986 DMFHKUDNHWUSLP-UHFFFAOYSA-N 303.325 2.994 0 1 DFAF Cc1ccc(C(=O)O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1 67895601 VQIADSRCCQVJPD-UHFFFAOYSA-N 312.373 2.696 0 1 DFAF COc1c(OC)c(C=CC(C)(C)O)c2oc(=O)ccc2c1OC 2356567487 WCKNIJCEFGBCCT-UHFFFAOYSA-N 320.341 2.603 0 1 DFAF CCCCOC(=O)COC(=O)c1coc(-c2cccs2)n1 82086414 AYLVHYXEXCPCTD-UHFFFAOYSA-N 309.343 2.903 0 1 DFAF CN(C)c1nc(OCC(=O)Nc2ccccc2)c2ccccc2n1 1911583238 NVTHAHYYCUQTAW-UHFFFAOYSA-N 322.368 2.713 0 1 DFAF CC(=O)Nc1cc(-c2ccccc2O)nc(-n2nc(C)cc2C)n1 40864217 MDTXXSDPNKPXPF-UHFFFAOYSA-N 323.356 2.610 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1 96283419 MFQATLPMLVIJGV-BLLLJJGKSA-N 311.337 2.894 0 1 DFAF CC(C)(C)[C@@H]1CC(=O)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 299809317 LZEOXRIMCHKIDG-RBSFLKMASA-N 305.418 2.946 0 1 DFAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1Cl 587368875 QSQNWAOHODRTLY-UHFFFAOYSA-N 303.705 2.765 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccnc(Cl)n1)O2 587378923 FRMOCFGGPGSDRU-OAHLLOKOSA-N 303.749 2.901 0 1 DFAF N=C(N)c1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1 587058749 YYSALXPRGSWCGG-GFCCVEGCSA-N 313.792 2.743 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cncc(Br)c2[nH]1 587963585 OVHNNUWCWFWGDZ-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF O=C(O)c1cccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587057534 BBUMCJXCOLRJEW-ZDUSSCGKSA-N 302.717 2.996 0 1 DFAF NC(=O)c1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1 587056588 JJZAVGLFPBYVAO-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF N=c1[nH]cc2nc(-c3c(-n4cccc4)sc4c3CCC4)nc-2[nH]1 587033666 ZASMPHWXKDAQHF-UHFFFAOYSA-N 322.397 2.725 0 1 DFAF COc1cncc(N)c1-c1nc2ncc(C(F)(F)F)cc2[nH]1 587252798 NFARFDFPSWKBFR-UHFFFAOYSA-N 309.251 2.630 0 1 DFAF Nc1ccc(-c2ccc3nc(CC4CC(N)C4)[nH]c3c2)cc1N 587255162 GLBSDQKBDDCVPZ-UHFFFAOYSA-N 307.401 2.674 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)nc1C(F)F)O2 587381926 ISOJIMBKBCAZAX-LBPRGKRZSA-N 307.300 2.955 0 1 DFAF C[C@@H]1CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2S1 5052573 HGBYHPZRJPVJSS-GFCCVEGCSA-N 318.442 2.963 0 1 DFAF COC(=O)/C=C/[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 15122283 BWEZAELZEOOOJT-POCSJANHSA-N 324.417 2.615 0 1 DFAF biogenic,in-vitro NCCCCNCCCCN1C(=O)c2cccc3cccc1c23 1857537725 YLKQQUWVDOTDKM-UHFFFAOYSA-N 311.429 2.909 0 1 DFAF COc1ccc([C@H]2C[C@H](c3ccco3)n3nc(N)nc3N2)cc1 803154 MDNRQIXZXGSFLN-CHWSQXEVSA-N 311.345 2.608 0 1 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccc(F)cc1 103201115 LEKRSQVQTTVQNU-VIFPVBQESA-N 306.226 2.580 0 1 DFAF Cc1cn(CCCNC(=O)c2cccc(Br)c2)cn1 27620709 RQQNCVILWVRAJJ-UHFFFAOYSA-N 322.206 2.774 0 1 DFAF Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCCCC1 26851695 KCYFLJKTHYSCMI-UHFFFAOYSA-N 310.419 2.814 0 1 DFAF NS(=O)(=O)c1cc(-c2nc3ccc(F)cc3s2)cs1 34593820 WMRINZZGUMOYEC-UHFFFAOYSA-N 314.388 2.811 0 1 DFAF CN(Cc1nc2cccc(CN)c2[nH]1)[C@@H]1CCCc2cccnc21 45245289 OMLVBIDJWAJDIM-MRXNPFEDSA-N 321.428 2.926 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3ncc(C4CC4)cn3)cc2)CO1 139773743 XRDMAQPFGCONDJ-INIZCTEOSA-N 323.400 2.744 0 1 DFAF Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1 43024295 QTEJHXLDDDJLAG-UHFFFAOYSA-N 308.341 2.557 0 1 DFAF C[Si](C)(C)/C(Br)=C\CCN1C(=O)CCC1=O 195515694 YOAKEIQJACQIAU-UITAMQMPSA-N 304.260 2.682 0 1 DFAF CCn1c(N[C@H]2CC[C@H](C(=O)O)CC2)nc2ccsc2c1=O 299867289 QCBQJIHRVACJDM-MGCOHNPYSA-N 321.402 2.533 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C(=O)O)o1)O2 587403573 ISGZAZMNYUCJRQ-MRXNPFEDSA-N 301.298 2.749 0 1 DFAF COc1ccc(O)n1-c1cccc(-c2cccc(C(=O)O)n2)c1 587938535 YYFOWYABAJTHNA-UHFFFAOYSA-N 310.309 2.952 0 1 DFAF CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1 1772607726 FYANNVWKPWFSAU-UHFFFAOYSA-N 323.510 2.561 0 1 DFAF O=C1COC(c2ccc(NCc3cccc(Cl)c3)cc2)=NN1 1772586247 KRLTYTLCNHZSQC-UHFFFAOYSA-N 315.760 2.760 0 1 DFAF Nc1noc2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc12 1772569803 IKUOSZAHWLGDNY-UHFFFAOYSA-N 320.356 2.942 0 1 DFAF CCc1c(C)nc(SCC(=O)N2[C@H](C)CCC[C@H]2C)[nH]c1=O 5021624 AHTZKKXJJJAIHW-GHMZBOCLSA-N 323.462 2.522 0 3 DFAF NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)ncn1 1857569275 SINMXNDTTVJZNV-UHFFFAOYSA-N 320.352 2.980 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(C)cc1)N2C 100728217 VFCHNFWPAVMKTN-LUKYLMHMSA-N 302.418 2.581 0 1 DFAF CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2C)n[nH]1 49051060 SNAUNKQNGBUWGW-UHFFFAOYSA-N 313.386 2.653 0 1 DFAF Cc1cc(Nc2c(F)c(F)c(F)c(F)c2F)n2ncnc2n1 40422676 MNPLQDIAHGJXQU-UHFFFAOYSA-N 315.205 2.872 0 1 DFAF COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)cc1OC 261127472 KNBHNNRMMAKKFI-UEMOZTBNSA-N 311.425 2.940 0 1 DFAF O=C(N[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H]1CCCO1)c1ccccc1 299820346 MKDFWWSSCBFLQD-FJIDUMEYSA-N 314.429 2.591 0 1 DFAF O=c1c2cc(O)ccc2nc2n1CCCN2Cc1ccccc1 299827767 HTXUDRKOBZBJTA-UHFFFAOYSA-N 307.353 2.512 0 1 DFAF O=C1CS[C@H](c2c(F)cccc2F)N1[C@@H]1[C@@H](F)C[C@H]1F 299806762 QRUVBRLEOHZXEJ-FIDNZITISA-N 305.296 2.987 0 1 DFAF Cn1nc(-c2nc3cccc(Br)c3[nH]2)c(F)c1O 587156792 ZBBCVJBLAFIRDX-UHFFFAOYSA-N 311.114 2.571 0 1 DFAF O=C(c1ccc(F)cc1)n1ncc2ccc(Cl)cc2c1=O 587651672 NTUAHNNABGTWKK-UHFFFAOYSA-N 302.692 2.878 0 1 DFAF CC(C)Cc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)n[nH]1 963027379 NWOJWAMJYSJQKH-BLVKFPJESA-N 324.428 2.751 0 1 DFAF CC[C@@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1 15935011 BEAIGCCLKYBELH-GDBMZVCRSA-N 311.447 2.572 0 3 DFAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCCc1ccccc1 169291643 DHQYUPWRESNGBC-NGSUKWJMSA-N 307.437 2.770 0 1 DFAF Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2cncnc2)[nH]1 1857557419 GRUJGZNTZIFASD-UHFFFAOYSA-N 320.356 2.586 0 1 DFAF CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1 29061047 SGXOPFUROYPPEL-RVDMUPIBSA-N 302.351 2.715 0 1 DFAF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc12 113277143 LLILOTOIVGEESW-UHFFFAOYSA-N 306.277 2.899 0 1 DFAF COc1cc2c(cc1O)[C@@H]1Oc3cc4c(cc3[C@@H]1CO2)OCO4 14763359 GDUBLLYLIZLLNX-BTDLBPIBSA-N 314.293 2.739 0 1 DFAF biogenic CN(C)C(=O)Oc1cccc([C@@H](O)CNC2CCCCC2)c1 1911578019 WKINCXKQRMVAPH-INIZCTEOSA-N 306.406 2.703 0 1 DFAF Cn1cc2c(nc(NC3CCCC3)n3nc(-c4ccco4)nc23)n1 95579664 GQQIISWJBGUJTR-UHFFFAOYSA-N 323.360 2.626 0 1 DFAF CONC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 253793458 XCODHUHUZYGDMD-TUVASFSCSA-N 308.809 2.584 0 1 DFAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(F)cc2[nH]1 586950010 LXUFXRUROOCHDG-UHFFFAOYSA-N 319.361 2.664 0 1 DFAF Cc1cnc2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587042918 NNJYXEBXCFNTJQ-LLVKDONJSA-N 304.419 2.886 0 1 DFAF O[C@H]1CC[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)CC1 586898975 MFBNUJQSHRFVPH-KNVOCYPGSA-N 314.158 2.878 0 1 DFAF O=C(Cc1ccc2c(O)nc(O)nc2n1)c1cccc(Cl)c1 587368179 DGCIVGBMBMMXPC-UHFFFAOYSA-N 315.716 2.515 0 1 DFAF COC(=O)c1cccc2nc(Cc3cccc(NC(C)=O)c3)[nH]c12 587242878 WRCOHICMEKBWBG-UHFFFAOYSA-N 323.352 2.899 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccn(CC(F)F)n1)O2 587383611 UAIYEHPCFPOIFG-ZDUSSCGKSA-N 307.300 2.745 0 1 DFAF CC(=O)NC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587387913 URFLVRYVHHOXCU-IBGZPJMESA-N 324.380 2.574 0 1 DFAF COC(=O)C[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442696 KQOJSGYDJMHUKF-BVRBVLIYSA-N 316.353 2.545 0 1 DFAF CCOC(=O)C1(C)CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587399820 MMHVOESYEFCZQG-UHFFFAOYSA-N 303.358 2.644 0 1 DFAF COc1ccc(N2C(=O)C[C@H](c3c[nH]c4ncccc34)C2=O)cc1 17823813 PRPHTOKMAKPHAP-CQSZACIVSA-N 321.336 2.619 0 1 DFAF COc1cc2c(cc1OC)[C@H](C)N([C@@H]1CCCC[C@H]1O)CC2 1857536977 BTTDLULWNCARCO-APHBMKBZSA-N 305.418 2.926 0 1 DFAF CC(C)(C)NC(=O)Nc1nccnc1OCc1ccccc1 1202470705 GPQOUXTYBBTGIW-UHFFFAOYSA-N 300.362 2.976 0 1 DFAF CCCN(CCOC)c1ccc2[nH]c(=O)c([C@H](C)CC)nc2n1 2497889 XIMUFRVWQYQGRC-GFCCVEGCSA-N 318.421 2.694 0 1 DFAF Cc1ccc(C2=C(CC(=O)O)[C@H](c3ccco3)NC(=N)N2)cc1 103262482 UUIDNEUQLMWMSW-MRXNPFEDSA-N 311.341 2.643 0 1 DFAF COc1ccc(C2=NN(C)C(=O)[C@H]3CCCC[C@H]23)cc1OC 26506205 AXZKFSDYFLRTKE-STQMWFEESA-N 302.374 2.686 0 1 DFAF COc1cccc([C@H]2N(c3nccs3)C(=O)[C@H]3CCCN32)c1 58047250 XEOSKOVWOFNURP-ZIAGYGMSSA-N 315.398 2.662 0 1 DFAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1ccc(F)c(C)c1 61905253 MWJCFGRRWHOUPB-QGZVFWFLSA-N 306.381 2.655 0 3 DFAF O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(F)c2N1 26154059 AAMLBIYNFUAPCS-UHFFFAOYSA-N 312.344 2.715 0 1 DFAF CC(=O)CC(=O)N1C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 2356745247 NHXKXNQOTMRWNZ-GUYCJALGSA-N 324.380 2.550 0 1 DFAF COc1cc2c(cc1O)-c1c(cc(OC)c(O)c1OC)CC2 14650762 HIDJYURQFPYUFZ-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic C[C@@H]1[C@@H](NC(=O)C[C@@H]2Nc3ccccc3NC2=O)CCC[C@H]1C 263592290 KXUMMGRAULKKMW-DVZHBHJUSA-N 315.417 2.750 0 3 DFAF CN1CCN(c2ccc(-n3cc(-c4ccncc4)cn3)cc2)CC1 653887143 SFCDWDTYGWMEMV-UHFFFAOYSA-N 319.412 2.686 0 1 DFAF C[C@@H]1C[C@]2(CC(=O)O1)CC(=O)c1ccc3c(c1O2)CCCC3 587536890 XXPHPTBUCWIMSU-ADLMAVQZSA-N 300.354 2.995 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cnc(C(F)(F)F)[nH]c-3n1)C2 586886342 PEJOGAHBUYDZNE-CIUDSAMLSA-N 322.290 2.962 0 1 DFAF O[C@H]1C[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)c2ccccc21 586900437 CBPMVDVVAQFREX-DOMZBBRYSA-N 308.337 2.903 0 1 DFAF NC(=O)c1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587873803 NITUCMUIAZTXKC-UHFFFAOYSA-N 323.283 2.582 0 1 DFAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccnc(N)c3[nH]2)s1 587014485 LULIJHIMVBCJOS-QMMMGPOBSA-N 303.391 3.070 0 1 DFAF COc1cc(OC)c2[nH]c(CSc3cccc[n+]3[O-])nc2c1 586969565 MOXXPDBNTGAYNG-UHFFFAOYSA-N 317.370 2.506 0 1 DFAF Cn1cc(-c2ncc(-c3nc4c(Cl)ncnc4[nH]3)s2)cn1 587022035 SWOORVMBUKQCBG-UHFFFAOYSA-N 317.765 2.530 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn4ccccc4n1)[C@@H](C2)C3=O 587435820 JCKQOEXMDMQWCM-KPZWWZAWSA-N 306.321 2.832 0 1 DFAF O=C1c2ccoc2CC[C@@H]1Cc1nc2nc(Cl)c[nH]c-2n1 586907997 PUKJHLNTXJPEQB-SSDOTTSWSA-N 302.721 2.539 0 1 DFAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nccc(=O)[nH]1 12603691 LIGHJLLRNYIDSK-AVGNSLFASA-N 324.446 2.866 0 1 DFAF O=C1O[C@]2(CN3CCC2CC3)CN1c1nc2ccccc2s1 13642508 JILKSNXBFUMLAW-MRXNPFEDSA-N 315.398 2.717 0 1 DFAF Cc1c(Cl)cccc1CNC(=O)[C@H]1COc2ncccc21 205621814 FSQUDQHXGSGBJC-ZDUSSCGKSA-N 302.761 2.836 0 1 DFAF COc1ccc(NCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1 1857547622 SEDROBTYPDYXTC-UHFFFAOYSA-N 324.336 2.852 0 1 DFAF O=C(OCc1ccccc1)N1C[C@@H](Cc2ccccc2)[C@H](O)O1 1857577226 NZUSKRRKHSRGRZ-IAGOWNOFSA-N 313.353 2.748 0 1 DFAF CC(C)[C@@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 6921 DDNKVVRLUXYRMD-ZCFIWIBFSA-N 307.828 2.506 0 1 DFAF CCN1c2ccc(C(=O)OC)cc2N(C)C(=O)c2cccnc21 13200 WAYZVDZHFWJQLW-UHFFFAOYSA-N 311.341 2.616 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccc3cc(N)ccc3c2)c1C 16704 AXCASGWUQSFEJM-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF CCN1c2cc(Br)cc3[nH]c(=O)n(c23)CC[C@@H]1C 1658925 IGYNOQZOPBHGRO-QMMMGPOBSA-N 310.195 2.711 0 1 DFAF CC(C)c1ccccc1NC(=S)NC(=O)c1cnn(C)c1 103218724 PNUFCXDQMOGOTI-UHFFFAOYSA-N 302.403 2.670 0 1 DFAF CN(c1nc(-c2ccccc2O)nc2ccccc12)[C@H]1CCNC1 59278934 AYYIXQFHFFXIFY-ZDUSSCGKSA-N 320.396 2.801 0 1 DFAF CCc1cccc2nc(N[C@@H](CC(C)C)C(=O)OC)oc(=O)c12 27548954 YLUXXIXBDKAGNQ-ZDUSSCGKSA-N 318.373 2.750 0 1 DFAF CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@H]21 114859629 SWNSJLBQDHUEJV-DNVCBOLYSA-N 304.397 2.980 0 1 DFAF COc1cccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)c1 28463809 JUGADADTYJMCAT-QRQLOZEOSA-N 311.381 2.743 0 1 DFAF CC(C)C=C1NC(=O)[C@@H](C(C)C)n2c1nc1ccccc1c2=O 2356579145 RBFIISQAYNLQQY-OAHLLOKOSA-N 311.385 2.720 0 1 DFAF CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 42920837 JQRVWKXHWCBLFG-UHFFFAOYSA-N 304.400 2.675 0 1 DFAF O=c1c2c([nH]c3c(-c4ccccn4)cnn13)-c1ccccc1CC2 653633824 APGFMWRFSPBVGR-UHFFFAOYSA-N 314.348 2.850 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2cccc(C(=O)O)c2[nH]1 586962793 AQPXYWWPTOSXEV-QMMMGPOBSA-N 300.343 2.904 0 1 DFAF CC[C@H](C)c1ccc2[nH]c(C)c(N3C(=O)COCC3=O)c2c1 587642560 MOKLIGSOGYUKLL-JTQLQIEISA-N 300.358 2.880 0 1 DFAF C=C(NC(C)=O)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587203878 PNTSXWVCDIAXOZ-UHFFFAOYSA-N 307.357 2.501 0 1 DFAF CCC1(CC)OC[C@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)O1 587410263 WQAVAFKKPPZXRW-LSDHHAIUSA-N 305.374 2.843 0 1 DFAF CCn1nccc1-c1[nH]c2cccc(F)c2c1C(=O)C(=O)OC 587634891 BBFJYENKRJCYSB-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF Cc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1 1772644767 QAMCMBRACOGQTN-UHFFFAOYSA-N 316.304 2.874 0 1 DFAF CN1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1 13526681 KPSNDDMXZUDTOT-UHFFFAOYSA-N 312.200 2.862 0 1 DFAF NCCc1c[nH]c(=S)n1[C@H]1CSc2ccc(O)cc2C1 13681224 HOIMMEFXJMPEBG-LLVKDONJSA-N 307.444 2.642 0 1 DFAF COc1ccc(-c2n[nH]cc2CN2CCSCC2)c(F)c1 15062817 MBMAJGLKCQJBRD-UHFFFAOYSA-N 307.394 2.773 0 1 DFAF O=[N+]([O-])/C(Cl)=C(/C(Cl)=C(Cl)Cl)N1CCOCC1 1640422 CLBVOUZCUNLNNN-VURMDHGXSA-N 321.975 2.889 0 1 DFAF O=C(NCCCc1ccccc1)c1cc2ccc(O)cc2oc1=O 1857618712 BKGGKMHWHWCFEW-UHFFFAOYSA-N 323.348 2.861 0 1 DFAF C[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](O)(CO)C3 101696498 NICDFCNOCPZHTJ-LXGSHKTASA-N 308.462 2.867 0 1 DFAF O=C(c1ccc2[nH]cnc2n1)N1CCC[C@@H]2c3ccccc3C[C@@H]21 117627188 CLBLGXDOMJVUOH-PBHICJAKSA-N 318.380 2.902 0 1 DFAF O=S1(=O)c2ccc(O)cc2CCN1c1ccccc1Cl 28570258 SANPZWAEGXHPIH-UHFFFAOYSA-N 309.774 2.797 0 1 DFAF CCN1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 66102667 IQQVYJYPPKEZHV-UHFFFAOYSA-N 324.388 2.652 0 1 DFAF CC(=CC=C[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@H](C)[C@H](O)[C@@H](C)[C@@H]12)C(=O)O 2356679843 JHSQFDKHGZYBKL-AYBFGTKDSA-N 320.429 2.780 0 1 DFAF COc1ccccc1C1=N[C@H](C(=O)OCc2ccccc2)CO1 49777414 RKJTYXBBQSEYII-HNNXBMFYSA-N 311.337 2.584 0 1 DFAF COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(OC)c1 136894130 XXBKIZHPGZPESN-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(CCc1ccccc1)CCc1nnnn1-c1ccccc1 49111284 HLLGNDVUCCRCKE-UHFFFAOYSA-N 306.369 2.797 0 1 DFAF CN1C(=O)N(c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C 144067763 AXUNTFVXAMALTJ-UHFFFAOYSA-N 324.359 2.666 0 1 DFAF C=CC(=O)OCCCNC(=O)c1ccc(Cl)c(Cl)c1 621485776 LBEKUIDIBAJVCH-UHFFFAOYSA-N 302.157 2.843 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C=O)cc(C=O)c1)[C@@H](C2)C3=O 587446538 YSEUUXACXISAGL-HNAYVOBHSA-N 322.316 2.809 0 1 DFAF COC(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586900864 DZCWLGRCRPTXIL-XJKSGUPXSA-N 308.337 2.919 0 1 DFAF COC(=O)C[C@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587399057 IFIOQQBNRONBMQ-DIFFPNOSSA-N 303.358 2.644 0 1 DFAF Nc1cncc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587254943 ZKBUMSFXGSHYSA-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2c(Cl)ccnc2[nH]1 587095307 ZZQGCXXYBQOVAR-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF COc1ccc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cc1 1772625108 UWNHXCRZORIHBP-UHFFFAOYSA-N 320.352 2.995 0 1 DFAF CCCNc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1 13741044 JZXYIXAHDHZBMH-UHFFFAOYSA-N 309.391 2.914 0 1 DFAF Cc1cnn(C2CCCC2)c1NC(=O)Cn1nnc2ccccc21 19773893 PDUQBRFTUSLNMI-UHFFFAOYSA-N 324.388 2.690 0 1 DFAF CN(C)C(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1 767823 RSXDLOCTCSYQJF-HIFRSBDPSA-N 300.383 2.928 0 1 DFAF CCC(CC)N1CCN(CCc2ccccc2)[C@@H](CCO)C1 22932956 LTBKQXXYJUVLHQ-IBGZPJMESA-N 304.478 2.786 0 3 DFAF CCN(CC)C[C@@H](c1ccccc1Cl)N1CCN(C)CC1 28528096 QTTCACCZQJMMRH-KRWDZBQOSA-N 309.885 2.970 0 1 DFAF CC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1 218070861 DIQJJEOAZURXOK-NSHDSACASA-N 303.233 2.886 0 1 DFAF O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCC(=O)O 13327173 DVIKJRSTGGXNJP-KGLIPLIRSA-N 318.410 2.559 0 1 DFAF biogenic Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1 84731786 TUBODGMMPFXPHH-UHFFFAOYSA-N 319.756 2.814 0 1 DFAF c1ccc([C@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1 87723747 JTCQOAITNDJYSA-MJGOQNOKSA-N 311.381 2.730 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCC(Cc2ccccc2)CC1 96283424 QNWDMPXQYBUVNW-HOJRLLLISA-N 317.385 2.828 0 1 DFAF Cc1ccc(-c2nc(N)c3nn(-c4ccccc4O)cc3n2)o1 653850136 CTQKVUIEYZLYPP-UHFFFAOYSA-N 307.313 2.672 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccncn1 587586240 JMTORDDNHBLBRR-QAPCUYQASA-N 320.304 2.885 0 1 DFAF CN(C)C(=O)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587065694 VMKJOCIKDJCZEF-UHFFFAOYSA-N 300.749 2.980 0 1 DFAF N[C@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)c1ccc(F)cc1F 587148848 APHYMEIXHUHWLX-LBPRGKRZSA-N 321.258 2.727 0 1 DFAF COc1cnc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1Cl 587064366 AHASWZCONAPESE-UHFFFAOYSA-N 315.720 2.869 0 1 DFAF Oc1nc(O)c2ccc(-c3cnc(Cl)cc3Cl)nc2n1 587368833 PLWQKPLGQFASAL-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF COC(=O)c1cc(Br)c2[nH]c(C3=COCC3)nc2c1 586913947 XBGHUBGDRMKDHX-UHFFFAOYSA-N 323.146 2.873 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN(C)[C@H]4CCC[C@@H]41)[C@@H](C2)C3=O 587436243 OWCNBOSIJMIMNB-XLPNERPQSA-N 313.397 2.686 0 1 DFAF Cc1c(Br)cnc2[nH]c(-c3c(N)cccc3O)nc12 587249043 AVXNEEWEKOWJCR-UHFFFAOYSA-N 319.162 2.984 0 1 DFAF O=C(Nc1ccon1)c1cn2cc(-c3ccccn3)ccc2n1 116962653 WHQFFVFIMLZVJI-UHFFFAOYSA-N 305.297 2.637 0 1 DFAF COc1cccc2c1ncn2-c1ccc(C(=O)NC2CC2)s1 1772616894 HRVSWTPEMQIJKH-UHFFFAOYSA-N 313.382 2.988 0 1 DFAF CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1 13779234 RYSXPMOVLAPQGH-UHFFFAOYSA-N 304.415 2.752 0 1 DFAF NCCC[C@@]1(C(=O)O)CCc2c(ncn2C2CCCCC2)C1 169306711 HYXCCZTWQBSAJR-QGZVFWFLSA-N 305.422 2.687 0 1 DFAF COc1ccnc(C[S@@](=O)c2nc3c(F)cc(F)cc3[nH]2)c1 13603892 DIEUMUPLDKSAPI-QFIPXVFZSA-N 323.324 2.553 0 1 DFAF O=C(O)c1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1 101567535 FVLBKSJLTBIMSA-UVTDQMKNSA-N 324.361 2.647 0 1 DFAF Nc1nc(Nc2ccccc2)nn1C(=O)c1c(F)cccc1F 64548863 VWXZXMUTJDFDBX-UHFFFAOYSA-N 315.283 2.571 0 1 DFAF CC(=O)NCn1cc(-c2ccc(-c3ccccc3)cc2)c(=O)o1 28379461 MHKJFXQKNSXYIW-UHFFFAOYSA-N 308.337 2.869 0 1 DFAF Cc1ccc(NC(=O)CC[C@H](C)NCCc2c[nH]cn2)cc1 26248313 PMHVAECKAAOWIJ-AWEZNQCLSA-N 300.406 2.658 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C[C@H](O)C[C@H]12 2356614276 OGTAAAIBHKSLGA-QIUKRUMESA-N 306.446 2.930 0 1 DFAF Cc1ccc2[nH]c(S(=O)(=O)C(F)(F)C(F)(F)F)nc2c1 27845828 FQTMTEDFTOAECP-UHFFFAOYSA-N 314.235 2.800 0 1 DFAF O=C1NC(=O)[C@@]2(CCSc3c(Cl)ccc(Cl)c32)N1 26499101 GRWBTJLSDJYOCS-NSHDSACASA-N 303.170 2.524 0 1 DFAF COc1cc(C(=O)NCc2cccc(O)c2)ccc1-c1cn[nH]c1 217361560 OAMYGUPZJRNSAO-UHFFFAOYSA-N 323.352 2.721 0 1 DFAF O=c1c2ccccc2nc2n1CCc1c-2[nH]c2cc(O)cc(O)c12 1911579959 PIPDPBKJYMMISP-UHFFFAOYSA-N 319.320 2.512 0 1 DFAF Cc1cccc(C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)n1 223505393 RWABTINFVZFBGM-CQSZACIVSA-N 318.760 2.989 0 1 DFAF CC(C)C[C@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 49068949 ANJCGVVOPVBIJZ-CYBMUJFWSA-N 314.391 2.705 0 1 DFAF Cc1cc(Cl)cc(Cl)c1CNC(=O)[C@@H]1CCC(=O)N1C 95565679 NTNYKVDQHGILPR-LBPRGKRZSA-N 315.200 2.539 0 1 DFAF OC[C@@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1OCc1ccccc1 254194393 YIRCGTPRDKWRHB-RDGPPVDQSA-N 312.365 2.603 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](Cc1ccccc1)C3 587561181 FAAVTAGBTHNMHF-GFCCVEGCSA-N 307.353 2.784 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(F)c2[nH]1 587232425 XAFWWSVLOHYSKA-NWDGAFQWSA-N 319.380 2.738 0 1 DFAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2ncc[nH]c-2n1 587150272 RJWNRQGJOVCBQK-UHFFFAOYSA-N 312.283 2.650 0 1 DFAF CCOC(=O)[C@]1(CC)NCCc2cnc3c(OC)cccc3c21 963061223 AITCOAIQXLFGLQ-GOSISDBHSA-N 314.385 2.558 0 1 DFAF Cc1nnc(N2C(=O)CS[C@@H]2c2ccccc2[N+](=O)[O-])s1 206568824 PLZRUUUJLLFBIK-LLVKDONJSA-N 322.371 2.533 0 1 DFAF COc1ccc2c(c1)C[C@H](n1c(CCN)c[nH]c1=S)CS2 13681215 KQBAZPJJAJYJNO-LBPRGKRZSA-N 321.471 2.945 0 1 DFAF Cc1cc2ccccc2n1CCNC(=O)c1ccc(CN)cc1 169351826 QQHVXKDAGLZROR-UHFFFAOYSA-N 307.397 2.838 0 1 DFAF COCCNc1c(-c2ccc3nccn3c2)nc2ccccn12 1857619320 JTRVOEXXNLKJGV-UHFFFAOYSA-N 307.357 2.707 0 1 DFAF COC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2 1857620099 MZLQHYLADMSPOH-UHFFFAOYSA-N 302.374 2.956 0 1 DFAF CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O 13514094 XXZCJMWSTWCVLY-VIFPVBQESA-N 308.384 2.727 0 1 DFAF CCCc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C)cc2)c1 29316423 QOIDXWIVCUMBDX-UHFFFAOYSA-N 322.372 2.775 0 1 DFAF O[C@](c1ccccc1)(c1nccs1)[C@@H]1CC2CCN1CC2 29544119 VXUWOAJPTAZZDD-RDJZCZTQSA-N 300.427 2.863 0 1 DFAF COC(=O)N[C@@H](/C=C/c1ccccc1)[C@]1(C(C)=O)CCCC1=O 7992266 YCPDOQGXBBIWPU-WAEFQUTISA-N 315.369 2.753 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4ccc(Cl)cc43)[C@@H]12 101270185 UKJJKBLWMYINRP-KLHDSHLOSA-N 309.752 2.820 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2ncnn2[C@H]1c1ccccc1F 101662872 RZXFWPFZXOSXKG-REQDGWNSSA-N 302.309 2.919 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)cc2)cc1 29130067 UJZQTPKBMOLCFE-UHFFFAOYSA-N 315.380 2.984 0 1 DFAF CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2 29566535 YNVPABOAOPXBNC-UHFFFAOYSA-N 312.417 2.898 0 1 DFAF C[C@H]1C[C@@H](C)C[C@H]2C=C[C@@](C)(O)[C@](O)(C=CC=CC(=O)O)[C@H]12 2356744934 QFABOEVEKNNDEB-OLLLTRMCSA-N 306.402 2.534 0 1 DFAF Cc1cnc(-c2cnc(N3CCOCC3)nc2-c2ccccc2)o1 82162879 SQOJWMSPSLCFSO-UHFFFAOYSA-N 322.368 2.944 0 1 DFAF CN1CCCC[C@H](NC(=O)c2ccc(Cl)cc2Cl)C1=O 199261223 FIXRBWDGWZUJBD-LBPRGKRZSA-N 315.200 2.734 0 3 DFAF O=C(c1ccc2[nH]cnc2c1)N1CCC(Oc2cccnc2)CC1 90608656 XZQJCOJKPWAUED-UHFFFAOYSA-N 322.368 2.642 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3n1C=CCC3=O)O2 587394336 UKEHHIZVLGAVSV-HNNXBMFYSA-N 309.325 2.537 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnccc1N(C)C)[C@@H](C2)C3=O 587428596 KNVLIOAHTUGVJV-KPZWWZAWSA-N 310.353 2.645 0 1 DFAF FC(F)(F)C(F)(F)c1cc2nc(CC3OCCO3)[nH]c2cn1 586907645 IJOBWASYQMHTAX-UHFFFAOYSA-N 323.221 2.527 0 1 DFAF Clc1ncnc2[nH]c(C[C@@H]3OCCc4ccsc43)nc12 587037749 YCIOTIVGBIWWSX-QMMMGPOBSA-N 306.778 2.924 0 1 DFAF COC(=O)c1coc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587451954 CDBKNMHAGRDEEK-BZNIZROVSA-N 314.293 2.564 0 1 DFAF C[C@]1([C@@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587530530 CWKDKRSRQXUQHG-RDTXWAMCSA-N 300.354 2.852 0 1 DFAF FC1(F)Oc2cc3nc(-c4cnc(Cl)nc4)[nH]c3cc2O1 587085669 ADVGVFACSCCMCF-UHFFFAOYSA-N 310.647 2.995 0 1 DFAF CCCOc1ccc([C@H]2c3nn(C)cc3CCN2C)cc1OC 963954876 MMGIHVSVMFVADD-SFHVURJKSA-N 315.417 2.795 0 1 DFAF Oc1nc(-c2ccccc2)c2cc(N3CCOCC3)ccc2n1 1772656285 QACQNKWIKIBLMQ-UHFFFAOYSA-N 307.353 2.839 0 1 DFAF CCCCCc1nc(=N)[nH]c(C)c1I 1857535358 ZEWVAVNVKUFAQG-UHFFFAOYSA-N 305.163 2.535 0 1 DFAF C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(O)cc1 13863345 LEKQPMLFWDITGK-MLGOLLRUSA-N 300.358 2.978 0 1 DFAF N#Cc1ccc(CNC(=O)c2ccc3[nH]c(=N)sc3c2)cc1 388249336 VAJPUWLTEQQJMI-UHFFFAOYSA-N 308.366 2.511 0 1 DFAF C[C@H]1CCCCN1C(=O)Cn1ncc2c1-c1ccccc1OC2 6805230 OLYVBOLMONPLTK-ZDUSSCGKSA-N 311.385 2.844 0 1 DFAF Cc1ccc2ccn(S(=O)(=O)c3ccsc3C(=O)O)c2c1 28380342 RYLXRVWRGLBIKG-UHFFFAOYSA-N 321.379 2.946 0 1 DFAF O[C@@H](CNC1CC1)COc1ccc(CCOCC2CCC2)cc1 25971108 HNKVJJFUJUUQKR-SFHVURJKSA-N 319.445 2.538 0 1 DFAF NC(=O)c1cccc2c(NCc3cccc(F)c3F)ncnc12 114345697 PKNKGYPEAHZWCQ-UHFFFAOYSA-N 314.295 2.619 0 1 DFAF C[C@H](O)CCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c(O)c2CO1 2356647914 ZEGJDKBUPYCRTG-CMPLNLGQSA-N 324.373 2.569 0 1 DFAF Cn1c(O)c(C2=NO[C@H](c3ccco3)C2)c(=O)c2ccccc21 3846469 JVPBYXFJSPAGSJ-AWEZNQCLSA-N 310.309 2.703 0 1 DFAF biogenic Cc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C 49047198 KOYQPGXMLUUCAK-UHFFFAOYSA-N 310.377 2.800 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)[C@H](OC)C2=O 49067794 UKFZCRYGOIQWNM-IAGOWNOFSA-N 300.310 2.732 0 1 DFAF Cc1cccc(-c2n[nH]cc2-c2ccc3ncn(C)c(=O)c3c2)n1 84601960 YBHYZXZQTQWBQB-UHFFFAOYSA-N 317.352 2.694 0 1 DFAF CCOc1cc(Br)cc2c1OCC([N+](=O)[O-])=C2 96922347 DFCFVVZGBVDDII-UHFFFAOYSA-N 300.108 2.858 0 1 DFAF CCCC(=O)N1CCC[C@]2(CC[C@H](CCC(=O)OCC)O2)C1 96019050 XEOLVDXWAOCWBQ-YOEHRIQHSA-N 311.422 2.670 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12 261525481 XPZLHFVJJIIHPB-JBKBKXHMSA-N 304.430 2.850 0 1 DFAF COc1ccc(N)c([C@H](O)CCNC(=O)Nc2ccccc2)c1 653853881 CWQZZVKNUPRQPL-MRXNPFEDSA-N 315.373 2.523 0 1 DFAF CCS(=O)(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1 586887586 VDCDGBWUPOTUIQ-LLVKDONJSA-N 320.414 2.973 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCC2=O 587603762 PMELPZDJKLQVAX-CRAIPNDOSA-N 310.305 2.846 0 1 DFAF CCCC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444048 RMKXCLYOCIHGDX-ACJLOTCBSA-N 318.369 2.935 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(Cl)cnc3Cl)nc2n1 587368765 OKRVBFXCJFBSLR-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF CC(=O)N[C@@H](Cc1nc2c(C)nccc2[nH]1)c1ccc(C)cc1 587216971 RYHULRUUZMWLCK-INIZCTEOSA-N 308.385 2.995 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CC=COC2=O 587612561 WGXJABJPWXCCLB-RDTXWAMCSA-N 324.288 2.553 0 1 DFAF Cc1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587129378 XNAXVPFFNHJYMV-UHFFFAOYSA-N 300.272 2.914 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](/C(=C\N(C)C)OC)CC2=O 587469228 LPMFISWBZHCSEG-BMANGOCTSA-N 305.374 2.728 0 1 DFAF CCN1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587400089 PDGYOIPEGCLFOM-LJQANCHMSA-N 322.364 2.804 0 1 DFAF Cc1ncsc1CCc1nc2ccc([C@H](N)N=O)cc2[nH]1 587027319 BIUURWKBTJNGIB-CQSZACIVSA-N 301.375 2.837 0 1 DFAF CCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 420426 POHFRNFEFNZMIB-UHFFFAOYSA-N 317.414 2.892 0 3 DFAF CC(C)NC(=O)CCc1nc2cccnc2n1-c1ccccc1 6737676 PQUTZIATYHAZSJ-UHFFFAOYSA-N 308.385 2.878 0 3 DFAF CC(C)OCCCNc1ncnc2c1nc1n2CCCCC1 6932704 FUXSXUHCRJLQAB-UHFFFAOYSA-N 303.410 2.780 0 1 DFAF CCc1nnc2sc(-c3c[nH]nc3-c3ccc(F)cc3)nn12 103174968 SYESKLXVTNCOBV-UHFFFAOYSA-N 314.349 2.944 0 1 DFAF O=C(Nc1nc2ccc(Br)cn2n1)c1ccccc1 59098966 RQLBCLYGOXBLIB-UHFFFAOYSA-N 317.146 2.744 0 3 DFAF Nc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1 115123757 NRYQFUGOLUZWBC-UHFFFAOYSA-N 309.373 2.569 0 1 DFAF CCC(=O)NCC1CCN(CCc2c[nH]c3ccccc23)CC1 27984980 AJXCZGHKRJTCGI-UHFFFAOYSA-N 313.445 2.949 0 1 DFAF COc1cc(C=CC(=O)Oc2ccc(CCN)cc2)ccc1O 2356488722 XWDDIZKKSZLMEB-UHFFFAOYSA-N 313.353 2.521 0 1 DFAF COC(=O)[C@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2ccccc2)N1 62339318 ZRPFXMVEESNOOZ-SJLPKXTDSA-N 320.392 2.955 0 1 DFAF COc1c(/C=C/C(C)(C)O)cc(C(=O)O)cc1/C=C/C(C)(C)O 38304967 VOQXHEPNITWNLF-CDJQDVQCSA-N 320.385 2.962 0 1 DFAF COc1ccc(-c2noc(CC(=O)N3CCCC[C@H]3C)n2)cc1 71928006 PUIXVZKUGLZAPY-GFCCVEGCSA-N 315.373 2.689 0 1 DFAF CO[C@@]1(C)Oc2ccc(C(C)=O)c(O)c2-c2c(O)ccc(O)c21 13430781 WROCHWGPLQNJBC-KRWDZBQOSA-N 316.309 2.885 0 1 DFAF biogenic COc1cc2c(c(OC)c1O)CCc1cc(O)cc(OC)c1-2 13460148 OPQXRVWHTHJRDR-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic Nc1nnc(-c2ccc3[nH]cc(-c4cncc(Cl)n4)c3c2)o1 219135572 RNGUAWHIYIYTKR-UHFFFAOYSA-N 312.720 2.911 0 1 DFAF CC[C@H](C)[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 49046646 ZVPBSBNCFUFURP-SMDDNHRTSA-N 312.435 2.591 0 1 DFAF COc1ccc(C(=O)Nc2cc3ccccc3n(C)c2=O)cc1 84620003 FYQHIOCSTUDDAI-UHFFFAOYSA-N 308.337 2.799 0 1 DFAF CC[C@H]1[C@@H]2N3CC[C@H]1C(C(=O)OC)=C1Nc4ccccc4[C@@]12CC3 85975300 RLAKWLFUMAABBE-SCZMSBHTSA-N 324.424 2.911 0 1 DFAF O=c1[nH]c2ccccc2c2c(=O)n(-c3ccc(Cl)cc3)[nH]c12 141202615 ZMLJJKPTKVGPCF-UHFFFAOYSA-N 311.728 2.814 0 1 DFAF CC[C@H]1OC(=O)CCCCCCC/C=C\[C@H]2[C@H](O)[C@@H](O)C[C@H]12 238760158 HHGGSGYLANSCRF-DLVZFCOASA-N 310.434 2.967 0 1 DFAF CCOC(=O)[C@H](CC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401258 VDNYNAKKQWPJMU-YVEFUNNKSA-N 305.374 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccnc(Cl)n1)[C@@H](C2)C3=O 587424216 XWWDXXYPNFFPKP-MGPLVRAMSA-N 316.744 2.801 0 1 DFAF CC(C)(C)C(=O)Nc1ccc(-c2nc3ccnc(O)c3[nH]2)cn1 587244451 FOVIQFMVUDUFSY-UHFFFAOYSA-N 311.345 2.710 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(Cl)cc1NCC3 587368401 JNROMFWXEUQKKX-UHFFFAOYSA-N 314.732 2.724 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C[C@H](C)O 587862753 HJERGHYXWCLSHD-VIFPVBQESA-N 300.280 2.958 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCCCC[C@@H]1O)[C@@H](C2)C3=O 587449366 JJYSISBVGYNONV-YEWWUXTCSA-N 302.370 2.897 0 1 DFAF NC(=O)N1CCc2sccc2[C@H]1c1ccc(O)c(F)c1F 962705999 IGQIROFXRWJBRP-ZDUSSCGKSA-N 310.325 2.758 0 1 DFAF CC1=NN2C(=O)[C@H](C)Oc3ccc(Br)cc3[C@H]2C1 1857760093 OFRBAXXHIGBGTR-GZMMTYOYSA-N 309.163 2.879 0 1 DFAF CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1 13471955 QADNSFBOAKKJRW-UHFFFAOYSA-N 316.405 2.809 0 1 DFAF O=C(CCS(=O)(=O)c1cccs1)NC1CCCCCC1 213601 HLZQEYPUHRWEAB-UHFFFAOYSA-N 315.460 2.751 0 3 DFAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccc(F)cc2)cn1 116673144 UAMNHQYNTVQZMR-UHFFFAOYSA-N 314.320 2.928 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@H]12 61946609 ZUUSQEHYADUJAR-XSPGUGMASA-N 307.478 2.688 0 3 DFAF CC1=CC(=CCCCNCCCC=C2C=C(C)C(=O)O2)OC1=O 2356695113 UFHQEIRNGIAWOB-UHFFFAOYSA-N 317.385 2.910 0 1 DFAF O=C(O)c1c(-c2nc3ccccc3c(=O)[nH]2)[nH]c2ccccc12 14884813 RYPVNUWXDYEUIX-UHFFFAOYSA-N 305.293 2.770 0 1 DFAF biogenic CCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)c(F)c1 1911585700 JWOPFFYZZHVGDH-UHFFFAOYSA-N 317.324 2.922 0 1 DFAF COc1ccccc1Cn1cc(CCNC(=N)N)c2ccccc21 653787257 BUADKEMQMZRTKR-UHFFFAOYSA-N 322.412 2.724 0 1 DFAF O=C(/C=C\c1nc2nc(Cl)c[nH]c-2n1)Nc1ccc(F)cc1 587166459 CWCJHKHJRZQMPA-WAYWQWQTSA-N 317.711 2.749 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(C)c1Cl)[C@@H](C2)C3=O 587421868 NYPLWVCUXSAWOZ-BONVTDFDSA-N 318.760 2.879 0 1 DFAF Oc1nc(O)c2ccc(-c3cccc(Br)c3)nc2n1 587367357 WOQNTLRKWNVHRJ-UHFFFAOYSA-N 318.130 2.866 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CC(=O)OC(C)C)[C@@H](C2)C3=O 587438360 FBMDRXKCKALITH-YVEFUNNKSA-N 304.342 2.543 0 1 DFAF CCOC(=O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587799918 VANKAKNSTHVZGF-JMCQJSRRSA-N 316.170 2.727 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(C=CO[C@H](C)C1=O)CC2=O 587486406 XPWGWSSREWZYHT-QGHHPUGFSA-N 302.326 2.550 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nccn2C)N1 587756091 QTRUCJBNJWOJOO-SDBXPKJASA-N 324.197 2.945 0 1 DFAF CCC[C@@]1([C@H](C)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587400347 QUFQKSWGXACOEJ-DIFFPNOSSA-N 305.374 2.890 0 1 DFAF Oc1cccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587171570 OSEAZMJIIOAHTR-UHFFFAOYSA-N 300.289 2.865 0 1 DFAF CCCc1csc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962891370 AFKLMEXPLSJDLK-UONOGXRCSA-N 320.389 2.923 0 1 DFAF COc1ccc2c(c1)[C@H](C=Cc1ccccc1)[C@H]([C@H](O)CO)O2 1857623247 UESHQFMAZLOOKG-KVSKMBFKSA-N 312.365 2.606 0 1 DFAF CC(C)NC(=S)Nc1nccnc1OCc1cccc(F)c1 1857633201 GUHRGERIAFCULQ-UHFFFAOYSA-N 320.393 2.890 0 1 DFAF Nc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1 321461494 ZBLUZDMCWVXSDP-UHFFFAOYSA-N 312.348 2.876 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1)(C(=O)O)C2 101641328 NTXJWPZOFOHRGW-STQMWFEESA-N 323.776 2.577 0 3 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1 61926234 WPZYGTIRLAZZQH-OAHLLOKOSA-N 318.417 2.558 0 3 DFAF NCC(=O)Nc1cc(C(=O)O)ccc1SCc1ccccc1 28713010 ALWZIKXGWNWSNR-UHFFFAOYSA-N 316.382 2.574 0 1 DFAF CCc1[nH]c2ccc(CNC(=O)c3cnc(N)nc3C)cc2c1C 71738715 DACZGWMDRJOKOI-UHFFFAOYSA-N 323.400 2.649 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)C=C[C@@H]1CCN3CCC2 85998046 RGJYHDWYZZGGRV-VCBZYWHSSA-N 315.413 2.839 0 1 DFAF CC[C@]12C[C@@]1(C(=O)OC)C(=O)N1CCc3c([nH]c4ccccc34)[C@H]12 197345869 MUSGCDBEXYWBFP-IPELMVKDSA-N 324.380 2.567 0 3 DFAF COc1cc2c(cc1O)CCCN1CCC3=CC[C@@H](OC)C[C@]321 238783581 JQXBUOFFMQMBJB-BEFAXECRSA-N 315.413 2.983 0 1 DFAF C[C@@]12Nc3ccccc3C(=O)N1Cc1cnnn1-c1ccccc12 95599724 WQCFYQAIRHBNKI-GOSISDBHSA-N 317.352 2.522 0 3 DFAF CC[C@@H]1[C@@H]2N3CC[C@H]1C(C(=O)OC)=C1Nc4ccccc4[C@]12CC3 238761119 RLAKWLFUMAABBE-KIOZCILKSA-N 324.424 2.911 0 1 DFAF CC(=O)c1cnn2c1[nH][n+](=O)c1ccc(Oc3ccccc3)cc12 377803473 JVSGADCMMMONHD-UHFFFAOYSA-O 321.316 2.725 0 1 DFAF COc1ccc(C)cc1C(=O)CCc1nc2cc(N)ncc2[nH]1 587785755 BVQTWZFMDCXHHG-UHFFFAOYSA-N 310.357 2.673 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CN1CCC[C@H](C)C1)[C@@H](C2)C3=O 587440039 XZJXTFNECGKAFF-VRHCTWJESA-N 315.413 2.933 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1cnn(C)c1)CC2=O 587474755 HTPOQLMRIDEQKS-KRWDZBQOSA-N 300.358 2.959 0 1 DFAF COc1ccc2nc(-c3nc4c(C(N)=O)cccc4[nH]3)sc2c1 587035206 NIHTWLCFQMKXGN-UHFFFAOYSA-N 324.365 2.947 0 1 DFAF Cc1nc(N)sc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587876284 NEJXYWFKOFBULF-UHFFFAOYSA-N 316.317 2.831 0 1 DFAF Fc1cnc(Br)c2[nH]c(CCOCC3CC3)nc12 587783278 LVZAVABSSZNPGY-UHFFFAOYSA-N 314.158 2.829 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883618 CQAKHZGGJVIUTC-DYEKYZERSA-N 323.396 2.904 0 1 DFAF COc1ccc2c(c1)[C@H](c1cccc(C(=N)N)c1)N[C@@H]1CC[C@H]21 962990860 CCKLWNHUEUROBD-NXHRZFHOSA-N 307.397 2.918 0 1 DFAF COc1cc2c(cc1O)NC(=O)N(Cc1ccccc1OC)C2 1772633870 KMMWBKXYIUXRTQ-UHFFFAOYSA-N 314.341 2.957 0 1 DFAF CO[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5858323 FIYHNDVUQSMJKI-HOTGVXAUSA-N 318.325 2.583 0 1 DFAF O=C1C[C@@H](c2ccccc2)CN1c1cccc(N2CCNCC2)c1 169347289 HJALVYLCLVCSDG-QGZVFWFLSA-N 321.424 2.617 0 1 DFAF CCN1c2cc(C)c(C)cc2N(C)S(=O)(=O)c2cccnc21 21715 WLQKTBMFEMJDPC-UHFFFAOYSA-N 317.414 2.995 0 1 DFAF OCc1cccc2c1[C@@H](O)[C@@H]1c3[nH]c4ccccc4c3CCN1C2 2356284294 VOALECCIPHZJPR-VQTJNVASSA-N 320.392 2.807 0 1 DFAF CC(C)(C)CNC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 101422862 AYEYUXDYCZBHQM-PWSUYJOCSA-N 300.324 2.679 0 1 DFAF CN(CCc1cccc(F)c1)[C@@H]1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]5C[C@H]([C@H]2[C@@H]53)[C@H]41 101700009 SGFPDDMJMPKKTB-SWRNAKSFSA-N 311.400 2.625 0 1 DFAF O=C(O)C1CCC(C/N=c2\cc(O)oc3ccccc23)CC1 20051301 GDZARCQHQCJWLN-NBVRZTHBSA-N 301.342 2.930 0 1 DFAF Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(F)cc2)c1CN 66103627 HRXLRMFHWWQGLS-UHFFFAOYSA-N 313.376 2.891 0 1 DFAF CC(C)n1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](C)CN2 82212163 HAAHJYDQPJNVAH-GFCCVEGCSA-N 320.437 2.570 0 1 DFAF Cc1cnc(N2CCN(C)CC2)nc1Nc1ccc2c(c1)CCC2 82202295 UTICIIZQFOIWOL-UHFFFAOYSA-N 323.444 2.769 0 1 DFAF C/C=C/c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CC1)[C@@H](CO)N2 95866940 QOXYGEVZAIDCDZ-NOVZMGDGSA-N 312.413 2.806 0 1 DFAF O=C(/C=C\c1nc2c(Cl)ncnc2[nH]1)Nc1ccc(F)cc1 587167161 OEDWWXVZLCSHBW-WAYWQWQTSA-N 317.711 2.797 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)ncc2[nH]1 587961003 CZUIBTXTSMBJNK-SFYZADRCSA-N 308.179 2.878 0 1 DFAF COC(=O)C[C@@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443862 QCSFFOVDMLVJES-PCJJGOFDSA-N 316.353 2.545 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnccn1 587870772 RDLKUHVZHQWUKL-UHFFFAOYSA-N 312.304 2.566 0 1 DFAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CC[C@H](C1)N2 587488210 YTNGYRQCCHBAEP-HWRGOXINSA-N 301.386 2.963 0 1 DFAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ncc[nH]c-2n1 587113882 WEXONZFRNMEHLH-JTQLQIEISA-N 307.279 2.566 0 1 DFAF CCc1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c1 586931526 WULPJTNORITSTE-UHFFFAOYSA-N 319.386 2.636 0 1 DFAF COc1c(O)cc(-c2coc3cc(O)ccc3c2=O)cc1O 14759061 YPSHOHKAIYYZFR-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2cc(Cl)ccc21 169371326 UKJJKBLWMYINRP-WCVJEAGWSA-N 309.752 2.820 0 1 DFAF O=C(/C=C/c1ccccc1)OC[C@H](O)c1ccc2c(c1)OCO2 1857644045 XBUPUPYBKAMLPR-PPYMECGQSA-N 312.321 2.705 0 1 DFAF CCC=C[C@@H]1C[C@](O)(CC)[C@H]([C@]2(CC)OC(=O)C[C@H]2O)[C@@H]1C 2356409887 VUYLBQKFSMHJLC-LVTMFUCZSA-N 310.434 2.823 0 1 DFAF O=c1cc(N2CCOCC2)oc2c(-c3ccco3)csc12 101661846 CEMJYSVZCVGFJB-UHFFFAOYSA-N 303.339 2.951 0 1 DFAF CC=C[C@@]1([C@@H](C)C=C2OC(=O)C(O)=C2C)OC(=O)C(O)=C1C 2356323784 NSRXVOHWZMHZHS-PWJLMRLQSA-N 306.314 2.599 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@H]1CCC2=O 2356600303 HEPGIRKFSVUQFI-SPHXVARUSA-N 306.446 2.932 0 1 DFAF CC(=CC(=O)O)C=C(C)C[C@H](C)C=CCC[C@@H]1OC(=O)[C@@H]1CO 2356852856 QUCDEPYCVWHNEJ-WQVCFCJDSA-N 322.401 2.860 0 1 DFAF COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O 72109157 PDDVFFPFQMGXKN-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF in-vitro CCCCCc1cc(=O)c2c(CC(=O)OC)cc(O)cc2o1 42988796 LHRHJRDQHAXPSQ-UHFFFAOYSA-N 304.342 2.947 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ccc3c2)cn1 49048298 HNQJXORKLNZIFI-HOTGVXAUSA-N 305.385 2.518 0 1 DFAF N=C(N)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586907798 XMYJUNPPZYJXKE-ZSOIEALJSA-N 304.309 2.515 0 1 DFAF CN1CCN(c2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)CC1 587089244 MYDOKBMMLQEHFW-UHFFFAOYSA-N 316.302 2.672 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(C(=O)O)o1)[C@@H](C2)C3=O 587455173 KDVRLVXOTHLTHF-BTDLBPIBSA-N 314.293 2.649 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CC1)OCCO3)O2 587408308 LONCNAOKMSOHCU-UHFFFAOYSA-N 303.358 2.598 0 1 DFAF NC(=O)c1cccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587072853 YKGACQQJBLQYET-UHFFFAOYSA-N 313.744 2.741 0 1 DFAF COC(=O)c1ccc2nc(Cc3cccc(NC(C)=O)c3)[nH]c2c1 587242402 KQBLERVQQXFNKN-UHFFFAOYSA-N 323.352 2.899 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@H](C)[C@H](OC)C1(C)C 587440163 AVUNJOPXHQLFBH-JYGGYBPMSA-N 302.370 2.872 0 1 DFAF CS(=O)(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134360 PFJFIWTVZYERSZ-UHFFFAOYSA-N 324.308 2.617 0 1 DFAF COc1c(O)ccc([C@H]2COc3cc(O)ccc3C2)c1OC 5998662 HHNUTZFOMIAQMX-LLVKDONJSA-N 302.326 2.834 0 1 DFAF endogenous,in-man c1ccc(-c2cnn3ccc(=NCc4ccncc4)[nH]c23)cc1 1857594120 QGPJNEUOZUGBQQ-UHFFFAOYSA-N 301.353 2.825 0 1 DFAF Cc1cccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)n1 2927588 GDFKGYMNVBFCEG-UHFFFAOYSA-N 317.732 2.590 0 1 DFAF O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 4138269 DNLAYQQZZBUXSZ-UHFFFAOYSA-N 300.358 2.528 0 3 DFAF N[C@@H](Cc1ccc(NC(=O)[C@H]2CC/C=C/CCC2)cc1)C(=O)O 103523871 NTVNNTNXRKFWIK-BJEUKDNBSA-N 316.401 2.716 0 1 DFAF in-vitro Cc1c2c(c(CO)n1-c1ccccc1)C(C)(C)C[C@]2(C)C(N)=O 28007287 FEARIYLTTLZTIZ-IBGZPJMESA-N 312.413 2.702 0 1 DFAF C[C@@H](CO)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1 66258595 OTKXTQXJUVNMLT-OSFYFWSMSA-N 302.422 2.827 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3[C@@H](C(=O)O)[C@H]12 2356701023 QHPVPUPVZBFPFO-GFOFROLCSA-N 304.342 2.723 0 1 DFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4CC(=O)O[C@H]4CC[C@@H]32)O1 2356864688 VYFGKSUQUAYCRF-WOXRZDNOSA-N 324.417 2.522 0 1 DFAF COc1ccc([C@H]2CC(=O)Oc3cc(O)cc(O)c32)cc1OC 140702028 IJRIILUNNYWYSX-LLVKDONJSA-N 316.309 2.556 0 1 DFAF CC(=O)C[C@@H]1O[C@@H](C)[C@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21 13460197 PKONROABJCPGSC-HGNGGELXSA-N 308.330 2.647 0 1 DFAF biogenic O=C1C[C@H](c2ccccc2)n2ncnc2N1Cc1ccccc1 72175550 AFZZKSSHILJFIQ-MRXNPFEDSA-N 304.353 2.804 0 1 DFAF CC(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3C)c1 74375610 FEBYXUPZHPTFQD-UHFFFAOYSA-N 310.353 2.805 0 3 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)/C(=C\S(=O)(=O)O)CC1 238751840 DGQQFMFGQBQZSD-XFGKLNLDSA-N 300.420 2.912 0 1 DFAF CCOc1ccc(OCC)c(-c2nc3c(O)ncnc3[nH]2)c1 587779128 XWLZPSZDMSUTLW-UHFFFAOYSA-N 300.318 2.523 0 1 DFAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(N)ccnc2[nH]1 587117011 PQHVTZCHHGGNGI-UHFFFAOYSA-N 316.674 2.613 0 1 DFAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cnncc2[nH]1 587078962 DRJFMTSCNMEDGG-LLVKDONJSA-N 312.764 2.730 0 1 DFAF CCO[C@@H](C)c1nc(C)c(-c2nc3c(O)ncnc3[nH]2)s1 587014048 GQXXRXHBIDCNIQ-ZETCQYMHSA-N 305.363 2.588 0 1 DFAF N=c1[nH]c2nc(-c3coc4cc(F)ccc34)nc-2c(Cl)[nH]1 587175598 VASVJLLONIALIW-UHFFFAOYSA-N 303.684 2.923 0 1 DFAF O=C(O)/C=C\c1ccccc1-c1nc2nc(Cl)c[nH]c-2n1 586878833 HQBPOUZBAWDXHS-WAYWQWQTSA-N 300.705 2.723 0 1 DFAF CCOC(=O)[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442521 PLASNEYONRDAHS-VFVRVIDISA-N 316.353 2.545 0 1 DFAF Oc1nc2cc3nc(C4(c5ccccc5O)CC4)[nH]c3cc2[nH]1 586897277 YCSGICMOWHKOTC-UHFFFAOYSA-N 306.325 2.930 0 1 DFAF O=C(Cc1ccc(O)cc1)n1ncc2ccc(Cl)cc2c1=O 587652076 KSFBIIOJIQGYEF-UHFFFAOYSA-N 314.728 2.638 0 1 DFAF Cc1ccc([C@H]2C[C@@H]3C=C[C@@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 169371417 IHNCWQSEFKFQIZ-HHARLNAUSA-N 315.413 2.933 0 1 DFAF COC(=O)[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccccc1 169560441 DHVYNXNFGIFYMA-MLGOLLRUSA-N 310.353 2.815 0 1 DFAF CS(=O)(=O)c1nc(-c2ccc(-c3ccccc3)s2)n[nH]1 1857638552 XCWKXTXXNBOXLP-UHFFFAOYSA-N 305.384 2.604 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356418653 REVXZRCVOUBLKK-ZOXOJALUSA-N 306.446 2.930 0 1 DFAF O=C(O)c1cc2cc(-n3cc(-c4ccccc4)nn3)ccc2n1O 112931642 QGJMHYTVILHCKE-UHFFFAOYSA-N 320.308 2.825 0 1 DFAF CC[S@@](=O)c1ccc(-c2nc3cc[nH]cc-3n2)c(OC)c1 100965542 YBIFRAGQMFTCKO-NRFANRHFSA-N 301.371 2.713 0 1 DFAF CCN(CC)C1=Nc2cc(OC)c(OC)cc2[S@](C)(=O)=N1 101751067 CDSHERKFCBYUJG-NRFANRHFSA-N 311.407 2.503 0 1 DFAF COc1ccc(OC)c([C@@H]2CC(c3ccco3)=NN2C(C)=O)c1 66080592 ITGQLUYHFYHXPK-HNNXBMFYSA-N 314.341 2.994 0 1 DFAF COc1cccc(C[C@]2(CO)CCCN(c3nccs3)C2)c1 67879193 SFOYICGCKQYOLP-QGZVFWFLSA-N 318.442 2.973 0 1 DFAF CCN1C(=S)N(c2cc(Cl)ccc2Cl)C(=O)[C@@H]1OC 27747606 KLRCCULICXEAKN-NSHDSACASA-N 319.213 2.919 0 1 DFAF CN1CCc2cc3c(c4c2[C@H]1Cc1ccc2c(c1-4)OCO2)OCO3 14618842 KHTXSFOJUTYJHN-GFCCVEGCSA-N 323.348 2.896 0 1 DFAF biogenic CC(=O)Nc1nc(CCc2ccc(NC(N)=S)cc2)cs1 95580897 CLPWZNLIUBOZRA-UHFFFAOYSA-N 320.443 2.542 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 254045183 FHVHGYDNLNQVRZ-KNNLCQGQSA-N 308.462 2.722 0 3 DFAF Fc1cc2[nH]c(-c3cnc(Cl)nc3)nc2cc1-n1cccn1 587086197 WYZBCSPGLPKDEZ-UHFFFAOYSA-N 314.711 2.998 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC=Cn4cc(C)nc41)[C@@H](C2)C3=O 587436852 UWWAQLJAIUEVOD-SCLBCKFNSA-N 308.337 2.717 0 1 DFAF COCCOCCOCC(=O)c1coc2ccc(Cl)cc12 587276803 WLQYGXUMSONDPV-UHFFFAOYSA-N 312.749 2.949 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cc(F)c2[nH]1 587094864 VAOSVLIRGQPJGV-RXMQYKEDSA-N 307.222 2.971 0 1 DFAF Cc1nc(Br)sc1-c1nc2cc(N)c(N)cc2[nH]1 587011233 MNDJGZQCBJBQEE-UHFFFAOYSA-N 324.207 2.922 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc([C@H](C)O)s1)O2 587415110 WXKBOUMALMBCJG-UFBFGSQYSA-N 304.371 2.794 0 1 DFAF Fc1cnc2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc2c1 587177745 XIVBOQOHNNJDMB-UHFFFAOYSA-N 301.300 2.898 0 1 DFAF Cc1c(F)ccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966191 ARUIDGNTFCGESY-UHFFFAOYSA-N 306.322 2.504 0 1 DFAF CC[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587825275 CKTDDYMKHJUYIX-FUXBKTLASA-N 316.170 2.812 0 1 DFAF COc1cc2c(cc1OC)[C@H](C(=O)C(F)(F)F)N(C)[C@@H](C)C2 962625283 LVDZNRWJJYKWTD-ISVAXAHUSA-N 317.307 2.753 0 1 DFAF COCCN1CCC[C@]2(CCN(Cc3ccc(F)c(F)c3)C2)C1 12714312 JXMHRKLMQBAHBZ-SFHVURJKSA-N 324.415 2.899 0 1 DFAF COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1 13813006 XGBUDELNFLLPIY-UKMLZYKCSA-N 323.820 2.617 0 3 DFAF CNC1=NC(=O)[C@H]([C@@H](C)c2cn(C(C)=O)c3ccccc23)S1 169319769 YZVVVCHPUIXYJP-XPTSAGLGSA-N 315.398 2.622 0 1 DFAF CC(C)(C(=O)O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 26002684 PKHNDQVERBWULU-UHFFFAOYSA-N 312.321 2.934 0 1 DFAF Cn1cnc(CNc2cccc(-c3cnc4ccccn34)n2)c1 29044443 ZUDVUCXLGXCDEX-UHFFFAOYSA-N 304.357 2.742 0 1 DFAF CCc1ccc(CNC(=O)c2cc(CN3CCCC3)on2)cc1 21540882 OOVFUYDHQXHVOP-UHFFFAOYSA-N 313.401 2.763 0 1 DFAF O[C@H]1CCCC[C@@H]1N1CCC(O)(c2ccc(Cl)cc2)CC1 28237161 NSSLJNISPRCIIP-HOTGVXAUSA-N 309.837 2.927 0 1 DFAF O[C@H](CNCCc1ccccc1)COc1cccc2[nH]ccc12 29314055 MDPRLCKPDFRPJV-MRXNPFEDSA-N 310.397 2.740 0 1 DFAF in-vivo CC=C1CN(C)[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 2356766087 IXIZTCDEVAKIBV-PXFAWVOQSA-N 324.424 2.562 0 1 DFAF CC[C@@H]1CC(=O)NN=C1N1CCc2nc(-c3ccccc3)oc2C1 139470316 CEXADJZNENFZTK-GFCCVEGCSA-N 324.384 2.559 0 1 DFAF COc1ccc(CNC(=O)n2sc3ccccc3c2=O)cc1 96271403 ZRBNFAKCJSLDSO-UHFFFAOYSA-N 314.366 2.830 0 1 DFAF CC[S@@](=O)C(=O)N(CCCC[S@@](C)=O)c1ccccc1 96931510 SAMDQYGUXJXMJX-PMACEKPBSA-N 315.460 2.540 0 1 DFAF O=C(c1ccccc1)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586911208 WMROJLLBIRNHRY-OAHLLOKOSA-N 322.364 2.752 0 1 DFAF CCOc1n[nH]c(-c2nc3cccnc3[nH]2)c1Br 586980218 RXZZINNBHFCCEZ-UHFFFAOYSA-N 308.139 2.509 0 1 DFAF N[C@@H](Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1)C(=O)O 587211934 ZHGDTBCBAPTOEF-INIZCTEOSA-N 318.376 2.955 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCCCO3 587962937 LESSFLRKBJVPTP-SNVBAGLBSA-N 304.346 2.768 0 1 DFAF CCn1ncc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587432149 NXRIKVCGSYQWQL-ACJLOTCBSA-N 312.369 2.883 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2CO)N1 587828386 SIVJGSJVYHZGLU-YACGNSKGSA-N 314.198 2.720 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2C)N1 587760068 NWAXKUBOWPZUNT-XLKFXECMSA-N 324.197 2.945 0 1 DFAF Cc1nn(C(C)C)cc1[C@@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035364 RKKHUMDZBREBKL-ORAYPTAESA-N 324.428 2.915 0 1 DFAF Nc1nc2c(c(=O)[nH]1)N=C(c1ccccc1)[C@@H](c1ccccc1)N2 13474470 CAIMNLKMJPUAIQ-CQSZACIVSA-N 317.352 2.640 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C(=O)Cc3ccccc3CN1CC2 169318289 CWJFFHITUVRQTO-FQEVSTJZSA-N 323.392 2.928 0 1 DFAF COc1ccc([C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1 6411465 CTISBFSGYTVNIP-MRXNPFEDSA-N 304.342 2.803 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@H](O)[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 13674176 RFMKWBMPDNCUNR-TYCCGKPKSA-N 306.446 2.930 0 1 DFAF COc1cc2c(cc1O)CC[n+]1cc3cc4c(cc3cc1-2)OCO4 3647490 NAZZLWVJASSOOC-UHFFFAOYSA-O 322.340 2.793 0 1 DFAF COc1cc2ccnc3c2c(c1OC)-c1ccc(O)c(=O)cc1-3 6017965 PIHFTDWSUXZRDI-UHFFFAOYSA-N 307.305 2.965 0 1 DFAF biogenic,in-vitro CCc1ccccc1NC(=S)Nc1[nH]ncc1C(=O)OC 8555482 MMEKFZMSPRGZAB-UHFFFAOYSA-N 304.375 2.568 0 1 DFAF CC1=C(C(=O)Oc2ccccc2)[C@H](c2ccccc2)NC(=O)N1 103195284 VZZPTOROUKKXPI-INIZCTEOSA-N 308.337 2.920 0 1 DFAF O=C(NC(=O)c1nc2cc(F)ccc2[nH]1)Nc1ccc(F)cc1 103290470 UXCAAFMWPDMBTQ-UHFFFAOYSA-N 316.267 2.803 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@@H]21)[C@@]4(C)[C@H]3O 100782863 SSTASBUCOHAYRJ-SAABVUGMSA-N 318.457 2.787 0 1 DFAF endogenous,in-man Cc1c(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O 28866303 CFNQXHVFUPETIB-UHFFFAOYSA-N 319.355 2.938 0 1 DFAF Cc1ccc2nc(-c3cnc(N)nc3)c(C)c(C(=O)N(C)C)c2c1 63846817 DPRXEVOMJAIKDG-UHFFFAOYSA-N 321.384 2.593 0 1 DFAF CC1=C[C@H](OC=C2C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@H]23)OC1=O 2356501000 KHSREFIWULNDAB-HVOGRVBKSA-N 316.353 2.778 0 1 DFAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1CC[C@]13C=C[C@](CO)(C1)[C@H](O)C[C@H]32 238783289 LXFVJPXFMHKULK-AZFOIECZSA-N 320.473 2.889 0 1 DFAF COc1cc(OC(C)C)ccc1/C=C/C(=O)NC1=NCCS1 95755544 SYFUSLCTJMJFGO-FNORWQNLSA-N 320.414 2.715 0 1 DFAF Oc1ccc(-c2nc(-c3ccc(N4CCNCC4)cc3)no2)cc1 473144228 AFUUHYKJKPNXHI-UHFFFAOYSA-N 322.368 2.519 0 1 DFAF O=C1C[C@@]2(CCN(C(=O)c3ccccc3)C2)Nc2ccccc2N1 299852345 QPHNQQYKUFUETF-LJQANCHMSA-N 321.380 2.726 0 1 DFAF CCc1cc(C(=O)C(=O)Nc2ccc(OC)nc2)c2ccccn12 653792008 ZXZBKGJFTPBYHS-UHFFFAOYSA-N 323.352 2.727 0 1 DFAF Cc1ccc([C@@H]2[C@H](O)CN(Cc3ccccc3)C[C@H]2CO)cc1 653883046 HJYXIWVLJXRWOM-ZCNNSNEGSA-N 311.425 2.564 0 1 DFAF Nc1cc(-c2nc3ccc4ncccc4c3[nH]2)ccc1CC(=O)O 587249810 NJWQICLFRJGWRN-UHFFFAOYSA-N 318.336 2.987 0 1 DFAF CC[C@H]1OCCC[C@H]1c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586914526 WFKJHJZROCIUCJ-IUODEOHRSA-N 301.390 2.937 0 1 DFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C1=NCCN1 587867160 WMFNCIBPKBKVQI-UHFFFAOYSA-N 324.306 2.775 0 1 DFAF C=Cn1ncc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1C 963632081 FJQXSUTVSQWLHS-ZMZPIMSZSA-N 313.401 2.933 0 1 DFAF CCN1C[C@H](CN(C)Cc2nc(-c3ccco3)oc2C)CC1=O 12473829 WITXXRXBHUBDOF-ZDUSSCGKSA-N 317.389 2.543 0 3 DFAF COc1c(C)c(O)c2c(c1CO)O[C@H](c1ccccc1)CC2=O 13328025 HZNOPHJJEOODFA-AWEZNQCLSA-N 314.337 2.908 0 1 DFAF biogenic Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(O)n3)c2)cc1 1857553518 HULSFMAROPMPHD-UHFFFAOYSA-N 309.325 2.905 0 1 DFAF CN(C)CC[C@H](c1ccc(Cl)cc1Cl)n1ncnn1 58590821 JMBJNUMCYBIEOT-GFCCVEGCSA-N 300.193 2.521 0 1 DFAF O=C(NCc1ccccc1)C(F)(F)[C@H](O)CCc1ccccc1 139699981 INCSMEXWPSKUGX-MRXNPFEDSA-N 319.351 2.932 0 1 DFAF COc1ccc2cc(C(=O)Nc3ccc(O)cc3)c(=N)oc2c1 26492303 CCSNJASCJQTPPS-UHFFFAOYSA-N 310.309 2.879 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946627 MSVWOZQPSNZAGP-ZOCZZNGCSA-N 306.446 2.642 0 3 DFAF COc1cc(N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 71340471 XEQSSIABKLVMDD-UHFFFAOYSA-N 313.309 2.513 0 1 DFAF CCN(C)C(=O)Oc1ccc2c(c1)NC[C@@H]2CCC(=O)OC 95564655 QPZNQFVYXDFCMK-NSHDSACASA-N 306.362 2.599 0 1 DFAF CCOC(=O)[C@H](CC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401256 VDNYNAKKQWPJMU-SJCJKPOMSA-N 305.374 2.890 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(C=CO[C@@H](CC)C1=O)CC2=O 587479611 INYURTMPXWORFN-YJBOKZPZSA-N 316.353 2.940 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ncc(C(=O)O)s1)O2 587412272 ILXYWCZVKAOGJK-OAHLLOKOSA-N 318.354 2.613 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(C)cnn1CCF)[C@@H](C2)C3=O 587423909 LDFRZCVQSXWITG-SJCJKPOMSA-N 316.332 2.658 0 1 DFAF Oc1nc(O)c2ccc(-c3cccc(OC(F)F)c3)nc2n1 587368337 NVOZAJPUZCWXBW-UHFFFAOYSA-N 305.240 2.704 0 1 DFAF c1coc(CNCc2ccc(-c3nc4ncncc4[nH]3)cc2)c1 587232349 QLFSMIQMXPWMCZ-UHFFFAOYSA-N 305.341 2.903 0 1 DFAF Cc1c(F)ccc2c1C1(CCC3(CCC(=O)N3)CC1)NCC2 962143832 JKVUYNRUHIVRFW-UHFFFAOYSA-N 302.393 2.698 0 1 DFAF c1cc(Cc2ccc3c(c2)OCO3)c2c(c1)N1CCNC[C@H]1CC2 1772649982 MYUNZXXMZICHEZ-MRXNPFEDSA-N 322.408 2.731 0 1 DFAF Nc1nc(N[C@H]2CCc3ccccc32)nc(N2CCCCC2)n1 13800843 PLNVWRIZQLUUQA-AWEZNQCLSA-N 310.405 2.544 0 1 DFAF O[C@H]1CCCC[C@@H]1N1CCN(CCCc2cccc(F)c2)CC1 19799942 KSHGSUAUEDYUEW-OALUTQOASA-N 320.452 2.679 0 1 DFAF COc1cccc(Oc2ccc3c(c2)C[C@@H](N)c2nncn2-3)c1 169329615 VUOKVRGWZSAQBI-OAHLLOKOSA-N 308.341 2.624 0 1 DFAF COC(=O)C(C)(C)O[C@](C)(C(=O)OC)c1ccc(Cl)cc1 169343452 BLXBYPOZYIJAIJ-HNNXBMFYSA-N 314.765 2.696 0 1 DFAF C/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729691 VFBOMVFYXGCRGR-HXRGIAOBSA-N 308.355 2.909 0 1 DFAF N#CN1CC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C1 1857574164 IFKLULFQFQDZMO-SFHVURJKSA-N 305.381 2.568 0 1 DFAF COc1cc([C@@H](O)/C=C/c2ccncc2)cc(OC)c1OC 13602107 SJGLLFHTIRAEEY-NNTXTVRGSA-N 301.342 2.854 0 1 DFAF COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1 419533 ZEKSMZPKSPCBAL-UHFFFAOYSA-N 308.341 2.605 0 3 DFAF CCc1nnc2n1N=C(c1ccc(Cl)cc1)[C@@H](OC)S2 103174336 CWWKFSQHCFOJEZ-LBPRGKRZSA-N 308.794 2.825 0 1 DFAF COc1ccccc1-c1nn(-c2ccccc2)cc1-c1nn[nH]n1 103195362 GYVZIEIHTBNFRL-UHFFFAOYSA-N 318.340 2.728 0 1 DFAF CCCN1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 20575414 IPFXYSNSODSYPS-UHFFFAOYSA-N 322.412 2.884 0 1 DFAF COc1cccc(C(=O)N2C[C@H]3C(c4ccccc4)=NO[C@H]3C2)c1 74377186 AGVYISPFIUIWRL-SJORKVTESA-N 322.364 2.570 0 3 DFAF Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3cc(C)c(C)o3)C2)n1 299842723 JIUSWJBYANTPQB-CWRNSKLLSA-N 317.389 2.735 0 1 DFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccncc1 587651766 YWSSVKBYGOQLSY-UHFFFAOYSA-N 314.366 2.506 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccnc(O)c2[nH]1 586915582 GBKCVYYPSBEENE-SGTLLEGYSA-N 323.352 2.880 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn(C)c1 587872625 OVKIAMLHTZZZSK-UHFFFAOYSA-N 314.320 2.510 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc12 587152426 MZZJSMALKQPONN-RQJHMYQMSA-N 320.324 2.897 0 1 DFAF FC(F)(F)[C@](F)(Cl)c1nc2c(S)nc(S)nc2[nH]1 587089355 BMQNKKLWRYKRCI-LURJTMIESA-N 318.708 2.854 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@H](O)C1)N(C)[C@@H](C)C2 962623794 IUVKKSAELRXLSC-XAYKYTGQSA-N 305.418 2.710 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2c1c[nH]c(C)n1 13580263 KARRRKRAFOPOBM-AWEZNQCLSA-N 319.430 2.948 0 1 DFAF CN(C)CCCn1c(N)nc2ccc(Nc3ccncc3)cc21 169326286 VUMLWPLFGTYFBB-UHFFFAOYSA-N 310.405 2.709 0 1 DFAF CC(C)(C)[C@H]1CC[C@H](n2c(O)nc3ncc(N)cc3c2=O)CC1 1857571241 ZDSLENITTZGXGK-UMSPYCQHSA-N 316.405 2.857 0 1 DFAF Cc1cccc(C(=O)N2CCC[C@]3(O)c4ccccc4N(C)[C@@H]23)c1 1857607251 FVTSRFFUFRDZGC-PMACEKPBSA-N 322.408 2.895 0 1 DFAF COc1ccnc2c1C(=O)[C@@H]1N=CC=C(c3ccccc3)[C@H]1C2=O 1857617655 YPKMYAMUVWXBPQ-GDBMZVCRSA-N 318.332 2.622 0 1 DFAF COc1cc(Nc2nc(C)cc(N3CCOCC3)n2)ccc1F 1857650380 JHRJDRWGYGWABX-UHFFFAOYSA-N 318.352 2.513 0 1 DFAF COc1cccc([C@@H](c2cc(C)ns2)N2CCN(C)CC2)c1 28253471 VARVOMWHSHHCHD-KRWDZBQOSA-N 317.458 2.797 0 1 DFAF Cc1nn(C)c2c(=O)nc(-c3ccc(Cl)c(Cl)c3)[nH]c12 28090926 DJGQRLLDMDZTHC-UHFFFAOYSA-N 309.156 2.939 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12 62179083 YHFQMWFGXWPJJT-NPFZYRJPSA-N 303.446 2.987 0 1 DFAF COc1cc(O)c(C=O)c2c1[C@H](O)C[C@H](c1ccccc1)O2 2356484742 GKNIUEBTGOANEL-ZIAGYGMSSA-N 300.310 2.771 0 1 DFAF CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1CCO 35064261 PBXRUCOSQQNYJL-IBGZPJMESA-N 311.381 2.762 0 1 DFAF COC(=O)c1cncc(C2=NCCc3c2[nH]c2ccccc32)c1 14612595 SSKWOROVCMNLCS-UHFFFAOYSA-N 305.337 2.743 0 1 DFAF biogenic NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 45253255 LGSJDCJXTBKTQK-NEPJUHHUSA-N 313.184 3.000 0 1 DFAF CC1(C)[C@H]2CC[C@@]34OC(=O)[C@@](C)(CC[C@H]3[C@]2(C)CC[C@H]1O)[C@H]4O 238757862 VGAGKLJOUJNKQU-ZAHQOMBBSA-N 322.445 2.656 0 1 DFAF COc1cc(C)c2c(OC)cc(O)c3c2c1C(=O)O[C@@H]3OC 238788821 HBTQKFCMVAYBOL-INIZCTEOSA-N 304.298 2.686 0 1 DFAF biogenic CC(C)(O)[C@H](O)CCc1c2ccoc2cc2oc(=O)ccc12 238745999 HRWVKZXRZVVBLP-OAHLLOKOSA-N 302.326 2.604 0 1 DFAF COc1cc(/C=C/C(=O)NCc2ccc(F)cc2)ccc1O 653723606 ZUYTWSHVCAYAOS-WEVVVXLNSA-N 301.317 2.870 0 1 DFAF COc1ccc(Cc2nc3ccc(CCO)cc3[nH]2)cc1OC 587926665 MXVWHIOVOQUREC-UHFFFAOYSA-N 312.369 2.706 0 1 DFAF COc1cc(Cl)ccc1-c1nc2c(O)nc(S)nc2[nH]1 587066040 FMNKDMDZUXLARK-UHFFFAOYSA-N 308.750 2.676 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@H]4CCO[C@H]4C14CCC4)[C@@H](C2)C3=O 587453926 QETDJATUCKDMNC-CLKWJJAWSA-N 312.365 2.770 0 1 DFAF CCOC(=O)C1([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587441234 JLZNTGFWUHZZDT-PXAZEXFGSA-N 316.353 2.545 0 1 DFAF Cc1nn(C)c(N)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515399 MFNYQLGEDDGCKX-HNNXBMFYSA-N 311.385 2.896 0 1 DFAF C=CC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 1857561521 JWENNUJIMLMAJH-UHFFFAOYSA-N 308.388 2.658 0 1 DFAF COc1ccc(CCNc2nc3ccccc3c(=O)n2C)cc1 1772570473 YMAHGAGGOXEOTR-UHFFFAOYSA-N 309.369 2.597 0 1 DFAF COC(=O)C1=C2CCO[C@@H]2[C@@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C 169458133 AKEYOCCPOXZAPE-XHGQESKJSA-N 314.381 2.996 0 1 DFAF CC1CCC(C(=O)N[C@@H](C(=O)Nc2ccccn2)C(C)C)CC1 248158 HSKXGVAKSUZXTK-ZBCRRDGASA-N 317.433 2.987 0 3 DFAF Cc1ccc2cc(CCNC(=O)c3ccccc3)c(=O)[nH]c2c1 3911725 PAALDWDDVDCWJK-UHFFFAOYSA-N 306.365 2.809 0 1 DFAF CCCCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(OC)c1 4340465 QUPOBSOOZUZGRS-HNNXBMFYSA-N 319.405 2.608 0 3 DFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)Cc2ccsc2)[C@@H]1C 4863513 VMYKNXXLAZMSSN-SCRDCRAPSA-N 309.431 2.775 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncc(C)cc23)[C@@H](c2ccccc2)N1 28867648 PTNVDZVVXRODCI-JKSUJKDBSA-N 321.380 2.648 0 1 DFAF CS(=O)(=O)[C@@H](Cn1ccnc1)c1ccc2ccccc2c1 27854432 AUONNQSZAXYQKA-INIZCTEOSA-N 300.383 2.822 0 1 DFAF CC(=CCc1c(O)cc(C)c(C=O)c1O)CC[C@@H](O)C(C)(C)O 2356453212 QXFKEGZSZLPBGD-MRXNPFEDSA-N 322.401 2.620 0 1 DFAF CCCNC(=O)c1ccc(-n2cc(CCC(C)C)nn2)cc1O 71330597 ZWRURTQFQSNWAL-UHFFFAOYSA-N 316.405 2.701 0 1 DFAF COc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1 1911580565 URUCSUZSWBFURE-UHFFFAOYSA-N 311.381 2.556 0 1 DFAF CCCC[C@H]1OC(=O)c2cc(NC(=O)CCO[N+](=O)[O-])ccc21 95605013 GSTQITGCGNLBJK-CYBMUJFWSA-N 322.317 2.625 0 1 DFAF C[C@H](Cc1ccc([Si](C)(C)C)cc1)CN1CCC(O)CC1 653762836 RERNUZUHZNQJAN-OAHLLOKOSA-N 305.538 2.867 0 1 DFAF CC(C)[C@H](N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587258489 DQFBAJFCJSFADW-JTQLQIEISA-N 321.324 2.512 0 1 DFAF O=C1CSc2ccc(-c3nc4cnc(Cl)[nH]c-4n3)cc2N1 587042249 BPNUIVHRQGDHGG-UHFFFAOYSA-N 317.761 2.669 0 1 DFAF CC(=O)SCC(=O)NCCCCCC(=O)Nc1ccccc1 13609332 YJSCVICYEOPEPV-UHFFFAOYSA-N 322.430 2.581 0 1 DFAF CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1COc2ncccc21 205620679 RRAVUWRNJPHVGL-AWEZNQCLSA-N 302.761 2.870 0 1 DFAF CN1C(=O)[C@@H](c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C 208565644 UENOGSSQXGNAAF-MRXNPFEDSA-N 323.371 2.740 0 1 DFAF Nc1c(CC(=O)O)cc(F)cc1C(=O)c1ccc(Cl)cc1 29203048 NAOMGJHIWJUPAX-UHFFFAOYSA-N 307.708 2.919 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCc1cccc(Cl)c1 101668910 FGWZQVYETWFODL-JQNZOFRKSA-N 313.828 2.643 0 1 DFAF CCN1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1 29468951 SJGPCCVVLPULPB-UHFFFAOYSA-N 311.813 2.601 0 1 DFAF C[C@H](c1cccc(Cl)c1)n1cc(Cl)cc(C(N)=O)c1=N 115007165 SKIZGDRYVAZRAY-MRVPVSSYSA-N 310.184 2.983 0 1 DFAF CCCN(CCCC(=O)OC)[C@@H]1CCc2c(O)cccc2C1 28008829 BONHKBRAWMCTSP-OAHLLOKOSA-N 305.418 2.915 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@H]1CC[C@H]2O 2356649021 XBVMKNINHWDETP-ZKDKXJPTSA-N 306.446 2.930 0 1 DFAF O=C1O[C@](Cc2ccccc2)(C(=O)O)OC1=Cc1ccccc1 2356721791 OLOMGTHWMBYIQH-GOSISDBHSA-N 310.305 2.625 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](CCOC(=O)[C@@H](C)O)OC2 2356820915 FPKYXTONBVYQDF-WBMJQRKESA-N 320.385 2.786 0 1 DFAF O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCO3 1591443 HDEHMKSXXSBSHM-UHFFFAOYSA-N 310.261 2.917 0 1 DFAF biogenic CCN(Cc1ccncc1)[C@H]1CCCN(Cc2ccncc2)C1 39413469 JDXDCPBJXMCYMR-IBGZPJMESA-N 310.445 2.963 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@H](C)CC 257442236 IBZYPBGPOGJMBF-JCYBUQDVSA-N 323.433 2.944 0 1 DFAF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(F)cccc21 587387486 SGZDBJKELPEBTF-QGZVFWFLSA-N 312.300 2.529 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)ccnc1N)O2 587373483 DJUOKSJFFQQZBC-LBPRGKRZSA-N 303.749 2.914 0 1 DFAF Nc1cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2cn1 587109902 WMLHNQXANZOXAU-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2[nH]1 587232269 VMGLGEPLQGYUDI-CHWSQXEVSA-N 301.390 2.599 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(Cl)ncnc2[nH]1 587069346 JFDGJWNOWBZUMJ-SECBINFHSA-N 322.199 2.945 0 1 DFAF NC1CC(Cc2nc3c(Br)cnc(Cl)c3[nH]2)C1 587255147 FVFZVZFADIPMIG-UHFFFAOYSA-N 315.602 2.654 0 1 DFAF C[C@@]1(c2c[nH]c(=O)cn2)NCCc2cc(-c3ccccc3)ccc21 962667994 NSKXLWIRKJXZBK-HXUWFJFHSA-N 317.392 2.846 0 1 DFAF O=C(O)c1ccnc(-n2nccc2-c2ccc3cn[nH]c3c2)c1 146669476 LMWRRFGBEDJAGG-UHFFFAOYSA-N 305.297 2.509 0 1 DFAF COc1ccc([C@@H]2[C@H](OC)C(=O)N2c2ccc(OC)cc2)cc1 1772624235 AODXEFXZNLYQDL-SJORKVTESA-N 313.353 2.807 0 1 DFAF COc1cccc(COc2ccccc2C2=NO[C@H](CO)C2)c1 13536288 ZGFBGKQJSQJGBG-HNNXBMFYSA-N 313.353 2.760 0 1 DFAF CCOC(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 13834551 LGNNIGBLCRQBLY-UHFFFAOYSA-N 309.325 2.506 0 1 DFAF Fc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1 19353 MMIDVSOIHUMUKV-UHFFFAOYSA-N 310.376 2.633 0 1 DFAF CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1 4100844 DGXRPHUJCIQPAT-UHFFFAOYSA-N 300.358 2.695 0 3 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1cccc(F)c1 103222863 HLAMVPAHUGEXIS-VIFPVBQESA-N 306.226 2.580 0 1 DFAF CC(C)CNC(=O)[C@@]1(C)CCCCCN1C(=O)c1cccnc1 61930471 BOSUXSXZGKWCSX-GOSISDBHSA-N 317.433 2.629 0 3 DFAF Cc1c(C)c2c(c(C)c1O)[C@H](CN1CCN(C)CC1)C(C)(C)O2 22444742 PDDUBUNHOQKCOS-HNNXBMFYSA-N 318.461 2.819 0 1 DFAF CNC(=O)CCc1c(-c2ccccc2)nc2ccc(OC)cn12 38213861 DNYPCVVQLANWLS-UHFFFAOYSA-N 309.369 2.689 0 1 DFAF COc1ccc2c(c1)OC[C@@H](Cc1ccc(OC)c(O)c1)C2=O 3198863 NGCXNVIQHUCZIT-GFCCVEGCSA-N 314.337 2.843 0 3 DFAF biogenic,in-vitro Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12 14681610 CXLPBBKWDIYIPK-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF biogenic Cn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccccc3)ccc21 40867172 CFFYUFCTIFDMCG-UHFFFAOYSA-N 309.321 2.533 0 1 DFAF Cc1cccc(Cn2nc(-c3nc(CN)no3)c3ccccc32)c1 40395695 BNMKCPCRZMOAKU-UHFFFAOYSA-N 319.368 2.902 0 1 DFAF COc1ccc(-c2cc(=O)oc3cc(OC)c(OC)cc23)cn1 40424005 PVSBXAPAANVVRF-UHFFFAOYSA-N 313.309 2.881 0 1 DFAF CN1CCN(c2cc(-c3ccc4ccccc4c3)nc(N)n2)CC1 40429318 FVLWYTOUDBDGFK-UHFFFAOYSA-N 319.412 2.631 0 1 DFAF O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)ccc1O 95556623 PSOKTYXXBGHYIY-UHFFFAOYSA-N 302.311 2.665 0 1 DFAF COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)c1N=O 95558274 GKIHONKZAMODRU-UHFFFAOYSA-N 303.366 2.846 0 1 DFAF CCN(C)C(=O)Oc1ccc2c(c1)NC[C@H]2CCC(=O)OC 95564656 QPZNQFVYXDFCMK-LLVKDONJSA-N 306.362 2.599 0 1 DFAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(C)c(OC)c1 621475184 RNQNAHILQXHSKV-NXXVSJRMSA-N 306.387 2.810 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-n3cncn3)c1)O2 587389620 BSAUOSQNVLWUNQ-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(=O)OCCC(C)C)O2 587401999 UYXAXYCHPCDIED-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF CN(C)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587515602 VPWXQAJFNKHORT-UHFFFAOYSA-N 314.429 2.842 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2CO)N1 587826744 LMXMIUNSLGZYDF-PWZJLYFZSA-N 314.198 2.720 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc[nH]n2)N1 587795875 OXTLFMPOMDOXFC-FUXBKTLASA-N 310.170 2.935 0 1 DFAF COC(=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1OC 587176870 HOVZUGNJQUEAQK-UHFFFAOYSA-N 301.277 2.559 0 1 DFAF COc1ccc(C[C@@H](C)c2nc3c(N)ccnc3[nH]2)cc1OC 587926892 PQMVJKFBSOQZEG-SNVBAGLBSA-N 312.373 2.904 0 1 DFAF Cc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1F 586967378 YZSFCTLYYWJDKK-UHFFFAOYSA-N 306.322 2.504 0 1 DFAF C[C@H](O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587827048 MZROXOLGHIOBKI-BFHDXFOESA-N 302.187 2.718 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3SCCc4sccc43)nc12 587037162 SRODZYTXECWWPX-QMMMGPOBSA-N 322.440 2.787 0 1 DFAF Nc1ccc(/C=C/c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 587252219 TUJDEIRGGVBBLY-ZZXKWVIFSA-N 306.325 2.646 0 1 DFAF COc1ccc2c([C@H](O)C(N)=O)c(C)n(Cc3ccccc3)c2c1 13446116 LULDBIDHRHSKRC-SFHVURJKSA-N 324.380 2.525 0 1 DFAF O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CCCCCC1 1653664 KCCBRKZILJEGQS-HOTGVXAUSA-N 311.385 2.807 0 1 DFAF CCCCNS(=O)(=O)c1ccc(OCC)c2ncccc12 2455835 NBRBTXNEUXFDOX-UHFFFAOYSA-N 308.403 2.712 0 1 DFAF C[C@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1 2486722 CRFMMWPHMKFOIU-FCIKYMEBSA-N 304.349 2.936 0 1 DFAF CN(C)CCn1c(=N)sc2cc(OC(F)(F)F)ccc21 3778510 WMBAMRUWUZBXAH-UHFFFAOYSA-N 305.325 2.642 0 1 DFAF C[C@]1(c2ccncc2)N=c2ccccc2=C2Nc3ccccc3N21 104028526 MLAQPMHGYSPTJR-FQEVSTJZSA-N 312.376 2.586 0 3 DFAF C[C@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@@H]2CCOC2=O)C1(C)C 27654064 CWSRXYPRYLCAQK-XSUJLISDSA-N 314.447 2.991 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@@H]([C@H](C)O)OC2 2356794625 IAFUMQZVDAURPY-VUCTXSBTSA-N 306.402 2.994 0 1 DFAF COc1cc2c(cc1O)CCc1cc(OC)c(OC)c(O)c1-2 14650752 GJUWSRDWFFUHIB-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1O 73239998 ZEPPJOLDGQUUPT-VQHVLOKHSA-N 314.337 2.906 0 1 DFAF Cc1nn(C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 49783660 UMCKAACQBQFQPP-UHFFFAOYSA-N 309.772 2.688 0 1 DFAF CCCCN1C(=O)[C@@H]2CC(=O)C[C@H](C3CCCCC3)[C@H]2C1=O 299809425 QBYGDLDPMIWZSL-BZUAXINKSA-N 305.418 2.947 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC[C@H]1CC)CC2=O 587479791 CSNRQUMCYRJFLS-ADLMAVQZSA-N 317.385 2.595 0 1 DFAF COc1cc2c3c(c1)OC1(CC4(CCOCC4)C1)[C@@H](C2)C3=O 587450071 CZVPERUJCDCWLB-ZDUSSCGKSA-N 300.354 2.772 0 1 DFAF Cc1c(-c2nc3c(C(N)=O)cccc3[nH]2)oc2c1[C@@H](O)CCC2 586905335 LHQMZEGNJPNWPI-NSHDSACASA-N 311.341 2.600 0 1 DFAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586914528 WFKJHJZROCIUCJ-WFASDCNBSA-N 301.390 2.937 0 1 DFAF O=C(O)c1cccc(S(=O)(=O)[C@H]2CCc3sccc3C2)c1 1772624256 FFHMLTMFGHTDMG-ZDUSSCGKSA-N 322.407 2.778 0 1 DFAF O=CN1c2ccccc2[C@]23CCN4CC=CC5(CCC12CC5)[C@@H]43 13373734 CTFLKWWBUDJOMO-OAHAVBBTSA-N 306.409 2.858 0 1 DFAF biogenic CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)S(=O)(=O)O)[C@@](C)(O)CC1 14718600 PQQXTQLPHMIWHX-CBBWQLFWSA-N 302.436 2.786 0 1 DFAF biogenic,in-vitro Nc1c(C2=NCCCN2)cnn1-c1ccc(Cl)c(Cl)c1 1857560183 MPRVNXNAQWTTEN-UHFFFAOYSA-N 310.188 2.501 0 1 DFAF Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCNC2)n1 1857656613 JTWTUZGMBFSUEZ-CQSZACIVSA-N 321.384 2.881 0 1 DFAF COC(=O)C1=C[C@H](OC(C)=O)C(C)(C)C=C[C@H](O)C(C)=CCC1 2356330151 PBHMEHISJHZTGB-HOTGVXAUSA-N 322.401 2.701 0 1 DFAF COC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O 7992313 MQNDFKIVIVHMHK-RDJZCZTQSA-N 303.358 2.721 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccccc1Cl 101627706 XHFDAASWEKNZNM-RVROTUBLSA-N 319.752 2.828 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@@H]1N2C 100728220 VFCHNFWPAVMKTN-VVLHAWIVSA-N 302.418 2.581 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ncc(C)cc23)[C@H](c2ccccc2)N1 28867655 PTNVDZVVXRODCI-CVEARBPZSA-N 321.380 2.648 0 1 DFAF CC[C@]1(O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27853662 NGFIWEFAFKLPAQ-IBGZPJMESA-N 320.348 2.511 0 1 DFAF COc1ccc(OC)c(NC(=O)Nc2nc([C@@H](C)N)cs2)c1 61926633 FWBAZKNXSGYXMV-MRVPVSSYSA-N 322.390 2.824 0 3 DFAF CC(C)NC(=O)[C@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61930285 QIVRJONAOMHKAB-HKMNZKMDSA-N 300.402 2.606 0 3 DFAF CC(=O)OCC[C@]1(C)CC(=O)[C@H](OC(C)=O)[C@H]2CC(C)(C)C[C@@H]21 2356462764 CVZKFWDGRLRGFS-KJGCVMFHSA-N 324.417 2.903 0 1 DFAF COc1cc(C=Cc2cc(O)c(CCO)c(O)c2)cc(OC)c1 2356587163 ASTBSZWPSFQWBN-UHFFFAOYSA-N 316.353 2.820 0 1 DFAF COc1c(CC=C(C)CCC(=O)O)c(O)c(C)c2c1C(=O)OC2 2356774818 DTZAEEQSFNGGEJ-UHFFFAOYSA-N 320.341 2.733 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O 4900106 ZCXLTIZTHGOSFH-GLOHGQAKSA-N 306.446 2.932 0 1 DFAF biogenic CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc3ccccc13)C2 72433489 WROPLOSJKBFWNJ-LSDHHAIUSA-N 323.396 2.924 0 1 DFAF COc1ccc(NC(=O)n2nc(N)c3ccccc32)cc1OC 40866636 NOJNFWLYVSIILI-UHFFFAOYSA-N 312.329 2.716 0 1 DFAF COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)[nH]1 40874780 RCJFPNLJQPMOKH-UHFFFAOYSA-N 315.373 2.967 0 1 DFAF Cc1ccccc1-c1nc(C(=O)OC[C@H]2CCCN2C)co1 82075049 RFWAFBIUKJCYKS-CYBMUJFWSA-N 300.358 2.901 0 1 DFAF Nc1ccc(C(=O)CCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 587252356 YTZDWUHOQVDAJD-KRWDZBQOSA-N 323.356 2.684 0 1 DFAF O=C(O)/C=C/c1ccccc1-c1nc2ccc(CCO)cc2[nH]1 586878891 IHMQTNSHUZCSGA-SOFGYWHQSA-N 308.337 2.863 0 1 DFAF N[C@@H](c1nc2ccc(OCc3ccccc3)cc2[nH]1)C1COC1 587255961 WHLOIWKYTIUAQJ-QGZVFWFLSA-N 309.369 2.788 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)OCCCO3 586912869 XSLBWFCGMFAMHF-SECBINFHSA-N 302.330 2.533 0 1 DFAF NS(=O)(=O)Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 586929981 LBYOOHSSWZWDRZ-UHFFFAOYSA-N 321.789 2.672 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cccc(NC(N)=O)c3)nc2c1 587242422 SFBLABDECJQMOG-UHFFFAOYSA-N 312.329 2.738 0 1 DFAF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cn1 587246705 FFGSQMUZCBIWMS-UHFFFAOYSA-N 324.388 2.774 0 1 DFAF Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C 5152278 KOHAFBWLWQFBFU-UHFFFAOYSA-N 300.387 2.521 0 3 DFAF aggregator O=C(NCc1ccccc1)NCc1ccc(Cc2c[nH]cn2)cc1 13439960 KHFIBDACCUKAOE-UHFFFAOYSA-N 320.396 3.000 0 1 DFAF CN(C)CCCOc1ccc2c(c1)nc(N)n2-c1ccccc1 169326276 NDTWWYYOVYZIMS-UHFFFAOYSA-N 310.401 2.938 0 1 DFAF COc1ccc(-c2c(O)c3ccc(O)cc3oc2=O)c(O)c1 204120578 SREKTCXBYGRZOA-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF NS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)no2)cc1 1857766553 MMJLRUBBALAUKY-UHFFFAOYSA-N 318.329 2.795 0 1 DFAF c1ccc2c(c1)Oc1ccccc1C2NCCN1CCOCC1 28229874 HSZWIQGHBFUSRI-UHFFFAOYSA-N 310.397 2.804 0 1 DFAF O=C(O)CCc1c(C(=O)O)[nH]c2cc(C(F)(F)F)ccc12 13217 HCYAASVBTWSXTA-UHFFFAOYSA-N 301.220 2.902 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21 20400 RIPOGUPNVLZOCZ-UHFFFAOYSA-N 320.356 2.615 0 1 DFAF CCN(CC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1 347259 QWAFSYHPJHUJOC-UHFFFAOYSA-N 307.785 2.629 0 1 DFAF CC[C@H](C)NC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C 423559 PWBYFJZOUXQKJE-NSHDSACASA-N 311.385 2.559 0 1 DFAF COc1ccc(C[C@@H](C)N(C)C2CCN(C)CC2)cc1OC 757718 XIXZNSFZQYVRTP-CQSZACIVSA-N 306.450 2.661 0 1 DFAF Nc1ccc2c(c1)ncn2CCCn1cnc2cc(N)ccc21 972626 LJQZPEGKKBNBEZ-UHFFFAOYSA-N 306.373 2.641 0 3 DFAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487101 XYFOOVLRENHOLS-HNNXBMFYSA-N 320.433 2.617 0 1 DFAF CCc1nnc2n1N=C(c1ccccc1)[C@@H](OC(C)C)S2 103174247 MSNQOVSCEGEHSW-AWEZNQCLSA-N 302.403 2.950 0 1 DFAF CO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)[C@@H]1c1ccccc1 8828627 UBQMRCXMRUPLFK-MNWMYKRDSA-N 304.371 2.752 0 1 DFAF CNC(=O)[C@H](OC)c1cccc(COc2ccccc2F)c1 103183304 PPBAJVSLJBOYGM-MRXNPFEDSA-N 303.333 2.838 0 1 DFAF COc1cc(O)c(C(=O)Cc2ccc(OC)c(OC)c2)cc1O 64560402 NPQUUUMLFHPSBG-UHFFFAOYSA-N 318.325 2.549 0 1 DFAF Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2N=O 28096275 NLCPVIWOYCPDSW-UHFFFAOYSA-N 303.753 2.721 0 1 DFAF Cc1cc(NN(C)C)n2nc(SCc3ccccc3)nc2n1 27427438 JMISTHWNJVRQOB-UHFFFAOYSA-N 314.418 2.614 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@@H]([C@H](C)O)OC2=O 2356802353 SCVLNOPFMYZVNT-LNSITVRQSA-N 320.385 2.634 0 1 DFAF O=C(c1cccs1)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C1 74376942 UGMZLCQFOZSOCY-QWHCGFSZSA-N 316.357 2.762 0 3 DFAF OCCCc1ccc2c(c1)[C@H](CO)[C@H](c1ccc(O)cc1)O2 14781711 CHTIIECQJLRFQJ-WMZOPIPTSA-N 300.354 2.527 0 1 DFAF biogenic COc1cc(O)c2c(c1)C(=O)[C@]1(O)c3ccccc3C(C)(C)[C@@H]1C2 13383524 WCFDSFKWIUXBOY-PXNSSMCTSA-N 324.376 2.935 0 1 DFAF biogenic COc1cc(CNC(=O)CCCC[C@H](O)CC(C)C)ccc1O 1911576011 AXAFZYPXGBPNCW-HNNXBMFYSA-N 323.433 2.984 0 1 DFAF Cc1ccc(N2C=C(c3ccccc3)[C@@H]3C(NN)=NC=N[C@H]32)cc1 98082675 GWAMQWXXQUZGBA-MJGOQNOKSA-N 317.396 2.702 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2[C@@H](O)C[C@@H]1N2C 143600280 AYJLXYNWMUJZRS-SQNIBIBYSA-N 323.392 2.604 0 1 DFAF Cc1ccc([C@](O)(C(=O)OC(C)C)[C@H](O)c2ccccc2)cc1 95600279 YSWLRUMROQBDEN-IEBWSBKVSA-N 314.381 2.868 0 3 DFAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(Cl)cccc1Cl 95565220 DADAFKYPCAFHGG-LBPRGKRZSA-N 315.200 2.621 0 1 DFAF COc1ccc(CN[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)cc1OC 261127471 KNBHNNRMMAKKFI-RVMFGHATSA-N 311.425 2.940 0 1 DFAF CS(=O)(=O)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587151515 ZSDVENJUICZLKP-UHFFFAOYSA-N 318.373 2.891 0 1 DFAF N=c1[nH]cc2nc(-c3cc(-n4cccc4)ccc3Cl)nc-2[nH]1 587053008 YHQTWUBKVLRGET-UHFFFAOYSA-N 310.748 2.828 0 1 DFAF COC(=O)c1cc2[nH]c(-c3cncc(F)c3)nc2cc1OC 587177308 VBNRSNLFYRATMQ-UHFFFAOYSA-N 301.277 2.559 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(-c3ccccc3)n1)O2 587393212 ZUCZBJXJTAKYLW-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF Cc1cc(Cl)cc2c(S(N)(=O)=O)c(C(F)(F)F)[nH]c12 587624897 WCAOWBROSKLGRZ-UHFFFAOYSA-N 312.700 2.796 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H]1OC1CCC1)[C@@H](C2)C3=O 587440901 DFKDRUAVMPIDGY-JCKWVBRZSA-N 300.354 2.913 0 1 DFAF CN1C(=O)C[C@H]2CN[C@]3(CCCc4c3ccn4C)c3cccc1c32 963037304 VMLQAJXYYZZRBX-RBZFPXEDSA-N 321.424 2.658 0 1 DFAF COc1ccc(C(=O)n2c(O)c(-c3ccccc3)oc2=O)cc1 169727779 NJSUMZHNMUHUQM-UHFFFAOYSA-N 311.293 2.511 0 1 DFAF COc1ccc2c(=O)n(-c3ccc(Cl)cc3F)c(=O)oc2c1 205742351 CEIYEKJSXONWBB-UHFFFAOYSA-N 321.691 2.745 0 1 DFAF CCOC(=O)c1c(C(C)C)oc2nc(N3CCOCC3)ccc12 1857540508 IRMYCUQLPRMBAA-UHFFFAOYSA-N 318.373 2.965 0 1 DFAF COc1cc2c3c4[n+](cc2c(OC)c1OC)CC[C@@H]4CCC3 6002273 NSPZQGTYRCZOMX-NSHDSACASA-N 300.378 2.977 0 1 DFAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(F)cc1)CN32 100809432 UQARHYGLZSIVTP-YWVMLRBPSA-N 301.361 2.865 0 1 DFAF Cc1ccc(F)cc1C(=O)N1CCC[C@@]1(C)C(=O)NCC(C)C 61930014 HSBSKWRALWDVHL-SFHVURJKSA-N 320.408 2.901 0 3 DFAF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@H](O)[C@@H](O)C[C@@H]12 2356434334 NCPYROXCCSZQKY-IWSXDTNSSA-N 308.418 2.743 0 1 DFAF O=S(=O)(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1O 75603737 PWSXHNHIOUAUEJ-NEPJUHHUSA-N 323.336 2.751 0 1 DFAF COC(=O)c1cc(CCc2c(OC)cccc2OC)ccc1O 40975703 CJANOHUPEDWDJL-UHFFFAOYSA-N 316.353 2.981 0 1 DFAF CC(C)(C)NC[C@H]1CCC[C@H]2CN(Cc3csnn3)C[C@@H]12 299843383 QXGKXWNANSWPEO-IPYPFGDCSA-N 308.495 2.774 0 1 DFAF Nc1nc(Cc2ccccc2O)nc2cn(-c3ccccc3)nc12 299830957 ZWUYFHCLRNNJEI-UHFFFAOYSA-N 317.352 2.694 0 1 DFAF C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@H]([C@@H]1Sc1ccccc1)[C@@]23O 653878736 AZGOWFQBLAJEJO-YCRNYQIISA-N 304.411 2.870 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2c(Cl)nccc2[nH]1 586967288 SXSOXTPISZZMAW-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF COC(OC)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587793331 NNHHZMCMSKXWAE-MADCSZMMSA-N 318.186 2.782 0 1 DFAF Cc1cc(F)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2c1 587257022 XLZAQJUXVQBUQL-LLVKDONJSA-N 307.369 2.612 0 1 DFAF Nc1cc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2cc1N 587177239 DYUPLAGBLWEAAO-UHFFFAOYSA-N 312.352 2.529 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3ccc(CCO)cc3[nH]2)c1C 587238992 KPWQKPSNSGOSEH-UHFFFAOYSA-N 323.396 2.896 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1ccncn1)N(C)[C@H](C)C2 962570060 MYIDTPQSEWAKFS-XIKOKIGWSA-N 313.401 2.634 0 1 DFAF CN1CCc2cnn(C)c2[C@@H]1c1cc2ncnc(Cl)c2s1 963953632 BNQQLBDELVQSCO-LBPRGKRZSA-N 319.821 2.656 0 1 DFAF Nc1ccc(Cl)cc1C(=O)CCNC(=O)c1ccccc1 13677944 SANQODVMEDQVAY-UHFFFAOYSA-N 302.761 2.925 0 1 DFAF CCc1c(C)nc2nc(NCc3cccc(Cl)c3)nn2c1O 15668931 AUHCIGAVAFRKEM-UHFFFAOYSA-N 317.780 2.966 0 1 DFAF O=C1C[C@H](c2ccccc2)CN1c1cccc(N2CCNCC2)c1 169347290 HJALVYLCLVCSDG-KRWDZBQOSA-N 321.424 2.617 0 1 DFAF C[C@H](Cc1ccc(OCc2cccnc2)cc1)N(C)CC(=O)O 1857768119 SJPOYBSZDVZWRP-CQSZACIVSA-N 314.385 2.608 0 1 DFAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)CC(=O)N2 3787523 WXGSQKWTQLCNDK-QMMMGPOBSA-N 303.387 2.855 0 1 DFAF CC(C)N1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O 28528333 QPTMZOPSAVWQIH-LBPRGKRZSA-N 305.765 2.693 0 1 DFAF NCCCCNCCCCNC[C@@H]1CCCc2ccccc21 28823676 PGJNUKKJROWFAR-SFHVURJKSA-N 303.494 2.805 0 1 DFAF CCCCC[C@@H](O)[C@H](O)C=Cc1ccc(Cl)c(O)c1CO 2356601462 WNTGSPJOBDCBEX-HUUCEWRRSA-N 314.809 2.853 0 1 DFAF C[C@@H](C1CC1)[C@@](O)(Cn1cnc(O)n1)c1ccc(Cl)cc1 2356834694 KDVNSJWEDNCKDY-BONVTDFDSA-N 307.781 2.571 0 1 DFAF OCc1cccc(-c2noc([C@@H]3CCCN4CCCC[C@H]34)n2)c1 32517976 HNLBRZLHAQNUEQ-HZPDHXFCSA-N 313.401 2.961 0 1 DFAF O=C1C[C@H](c2ccccc2O)Oc2cc3c(c(O)c21)OCO3 14728109 CFAXKRNPHJYYNQ-LLVKDONJSA-N 300.266 2.533 0 1 DFAF biogenic COc1cccc(CNCCCNC(=O)Nc2ccccc2)c1 95577809 CAKUQTCSYHAAGX-UHFFFAOYSA-N 313.401 2.997 0 1 DFAF CN1CCN(C(=O)[C@@]2(c3ccccc3)C[C@H]2c2ccccc2)CC1 95556036 MLIHDSVHTICHFF-PZJWPPBQSA-N 320.436 2.886 0 1 DFAF Fc1ccc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@H]32)cc1 299843619 VBIDCZUKVXTXLX-KZNAEPCWSA-N 305.393 2.984 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CCN3CC[C@H]1C3)CC2=O 587487314 WLESCAKETUXDSF-KPZWWZAWSA-N 301.386 2.774 0 1 DFAF CCc1ccccc1NC(=O)c1nc2nccc(C(=O)OC)c2[nH]1 587241040 OXIHAVIIHHVGTE-UHFFFAOYSA-N 324.340 2.559 0 1 DFAF COC(=O)c1ccnc2[nH]c(CCOCc3ccccc3)nc12 587566533 RRLSGYKZBDILRS-UHFFFAOYSA-N 311.341 2.504 0 1 DFAF CC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603375 MXMDUSSRQBHYSE-GUYCJALGSA-N 314.293 2.587 0 1 DFAF C[C@@]1(Cl)[C@H]2[C@H]1CC[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962901871 UKCCHVZYGLIELQ-HDNYOTOHSA-N 309.768 2.657 0 1 DFAF Cc1ccc(S(=O)(=O)[C@H]2N=CO[C@@H]2c2ccccc2)cc1 196351434 IUFOWTSDXSAVKD-HZPDHXFCSA-N 301.367 2.895 0 1 DFAF O=C1NC(=S)n2c1cc1ccc(Oc3ccccc3)cc1c2=O 1772597632 XYZSHKDMRIJDRG-UHFFFAOYSA-N 322.345 2.670 0 1 DFAF O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ncccn2)CC1 4356240 RPGBHWCRKFDDMS-UHFFFAOYSA-N 322.412 2.820 0 3 DFAF Nc1n[nH]c(N[C@@H]2CCC[C@H]2O)c1-c1nc2ccccc2s1 114400497 DJDXSJPMGTWXON-PSASIEDQSA-N 315.402 2.594 0 1 DFAF C[C@@H]1[C@H](O)C=C2CCCC[C@@H]2[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 14852258 MBZWOJPMRBYBGN-LKPMVJSRSA-N 308.418 2.577 0 1 DFAF biogenic C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@]2(CCC3)C(=O)O[C@H](c3ccoc3)[C@H]12 15209897 RQHJBHPBFPNKQY-LRGQSUMNSA-N 314.337 2.926 0 1 DFAF biogenic COC(=O)c1ccc2c3c(c(CC(C)C)cc2c1)C(=O)NC3=O 45254533 HFJIHIRXJYHHLZ-UHFFFAOYSA-N 311.337 2.709 0 1 DFAF CCCCN1C(=O)[C@@H]2CC(=O)C[C@@H](C3CCCCC3)[C@H]2C1=O 299809424 QBYGDLDPMIWZSL-ARFHVFGLSA-N 305.418 2.947 0 1 DFAF COc1ccc(CNC(=O)Nc2nc(C)c(C(C)=O)s2)cc1 653794542 WIOFZLMIWUBUJO-UHFFFAOYSA-N 319.386 2.984 0 1 DFAF CCO[C@@]1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O 653899289 NOUNNUKHTXRANT-HNNXBMFYSA-N 320.370 2.648 0 1 DFAF C[C@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)CC(=O)O 587963429 WDHHEEKJZQDZGD-SSDOTTSWSA-N 312.272 2.928 0 1 DFAF N=c1[nH]c2nc(-c3ccc4c(c3O)CCCC4)nc-2c(Cl)[nH]1 586899336 YMOMPZORHVLJOY-UHFFFAOYSA-N 315.764 2.622 0 1 DFAF COC(=O)/C=C/CNC(=O)c1cc2cc(Cl)cc(OC)c2o1 169345870 KSHLRGWTOQMMTM-ONEGZZNKSA-N 323.732 2.554 0 1 DFAF C[C@@](O)(CNC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 1857652611 FGLZOXOESFEBAI-IQFQURSWSA-N 305.340 2.632 0 1 DFAF COc1ccc2c(c1)oc(=O)n1nc(-c3ccccc3F)nc21 26280466 IDCNWUCPYHJBMP-UHFFFAOYSA-N 311.272 2.650 0 1 DFAF C[C@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)N1CCOCC1 23180829 CUWYYTZWBWMQCD-GXTWGEPZSA-N 310.463 2.672 0 3 DFAF NC(=O)C[S@](=O)Cc1cccc(-c2ccc(Cl)cc2)c1 73310313 KQAMRFFTPDBGEJ-FQEVSTJZSA-N 307.802 2.741 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C[C@H](O)[C@@H]2O 90711972 GUGSXATYPSGVAY-UYKRBRGISA-N 306.446 2.642 0 1 DFAF endogenous,in-man CCN(CC)CC(=O)NCc1cc(-c2ccc(C)cc2)no1 95554137 VRPVPWDQKMRJOB-UHFFFAOYSA-N 301.390 2.608 0 1 DFAF C[C@@H]1C[C@@]2(CC(=O)O1)CC(=O)c1ccc3c(c1O2)CCCC3 587536893 XXPHPTBUCWIMSU-ZMZPIMSZSA-N 300.354 2.995 0 1 DFAF CC(C)[C@H](c1nc2c(O)ncnc2[nH]1)N(C)C(=O)OC(C)(C)C 587197755 MMWLSDNPOSGRIO-SNVBAGLBSA-N 321.381 2.623 0 1 DFAF N=c1[nH]cc2nc(-c3cc(Br)ccc3Cl)nc-2[nH]1 586980560 XXONUENZDYPMAK-UHFFFAOYSA-N 324.569 2.800 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(Cl)nc2[nH]1 587094297 OZCZHBOBVOMQBA-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF COc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cn1 587016989 QJWGALWMJBSCJQ-NSHDSACASA-N 302.359 2.942 0 1 DFAF N=c1[nH]cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)nc-2[nH]1 587242432 LMRMMYQNKZQRAQ-UHFFFAOYSA-N 318.340 2.833 0 1 DFAF NCC1CCC([C@@H](NC(=O)c2ccccn2)c2ccccn2)CC1 19401000 VFTUAQFKYAPTTO-JTTJXQCZSA-N 324.428 2.713 0 1 DFAF CCc1ccc(/C=C/S(N)(=O)=O)cc1C(=O)c1ccccc1 13438153 IFODKGWTTXTEEP-ZHACJKMWSA-N 315.394 2.739 0 1 DFAF COC(=O)c1ccc(CSc2cnc(NC(C)=O)s2)o1 13490962 MUSZTLWGQUNGAX-UHFFFAOYSA-N 312.372 2.773 0 1 DFAF COc1ccc([C@H](O)[C@H](c2ccc(OC)cc2)[C@@H](C)O)cc1 14828284 KKTBJMXEKPXZHK-UUWFMWQGSA-N 302.370 2.902 0 1 DFAF endogenous,in-man Cn1c(=O)n(C)c2cc(-c3[nH]ncc3-c3ccccc3)ccc21 14958549 IXPOQIJVNGZSPQ-UHFFFAOYSA-N 304.353 2.934 0 1 DFAF Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc(NC(N)=O)c1 167241590 ZIJSGNSFRONJLZ-UHFFFAOYSA-N 311.320 2.779 0 1 DFAF O=C(O)c1cccc(-c2ccc3c(=NC(=O)C4CC4)[nH][nH]c3c2)c1 1857542132 DMQVFYBWIBVZLV-UHFFFAOYSA-N 321.336 2.699 0 1 DFAF COC(=O)/C=C/c1ccnc(-c2cc(/C=C/C(=O)OC)ccn2)c1 35654007 SDNZFZNYAOIXFH-GGWOSOGESA-N 324.336 2.516 0 1 DFAF NS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 28711937 CRJUOWWINLUIRE-UHFFFAOYSA-N 317.288 2.955 0 1 DFAF in-vivo CCn1cc(SCC(=O)N2CCOCC2)c2ccccc21 425870 AYVRTVIZJPRRAM-UHFFFAOYSA-N 304.415 2.612 0 3 DFAF N[C@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)c1ccccc1 103269167 DIVHKPGTGXDMBT-SFHVURJKSA-N 305.381 2.753 0 1 DFAF COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3O[C@@H](OC)[C@@H]21 59729476 VDHFFCPQILOKFG-YESZJQIVSA-N 300.310 2.983 0 1 DFAF COc1cc(O)c2c(c1O)C[C@H](C[C@H]1CCC[C@H](C)O1)OC2=O 2356681427 UOABJMSKCCCLDH-AXFHLTTASA-N 322.357 2.536 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@@H](O)CCCCC2 1658077 SMFDUNDNVFMERG-YPMHNXCESA-N 308.374 2.814 0 1 DFAF biogenic C[C@@H]1O[C@@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 36462438 RXNUWTKSTOHKNN-YNLVQLNVSA-N 312.413 2.830 0 1 DFAF CC(C)[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C 49036565 CWAMDNKPRNQARP-CYBMUJFWSA-N 312.435 2.591 0 1 DFAF Cc1cc(NCCN(C)C)n2nc(-c3cccc(F)c3)cc2n1 72186158 DVUVTJVQHFPEAH-UHFFFAOYSA-N 313.380 2.817 0 1 DFAF CCOC(=O)[C@H]1CCCCN1Cc1coc(-c2ccco2)n1 72183062 CVBDINVMXXPIDE-CYBMUJFWSA-N 304.346 2.852 0 1 DFAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCCO)[C@H]3C=C12 82051247 DWPWMCRHVVHVDQ-DMXPTSQMSA-N 321.461 2.663 0 1 DFAF CC(C)CNC(=N)NC(=N)Nc1ccc(C(F)(F)F)cc1 1911573517 JXOHSFOLTWPYFM-UHFFFAOYSA-N 301.316 2.822 0 1 DFAF CN(c1ccc(C#N)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 142164832 AIWAMXKDRXZMII-OAHLLOKOSA-N 318.384 2.545 0 1 DFAF COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCC4 95591191 HYIGJQLIWSXNQW-KRWDZBQOSA-N 323.392 2.991 0 1 DFAF COc1ccc(CN(C)Cc2ccnc([C@@H]3CCCO3)n2)cc1 299851058 VYGNUZUQFPZLTC-KRWDZBQOSA-N 313.401 2.969 0 1 DFAF COc1ccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c(Cl)n1 587084266 WHXBAMOUAGYLHL-UHFFFAOYSA-N 315.720 2.869 0 1 DFAF CC(C)COc1cccc(OCc2nc3c(N)ncnc3[nH]2)c1 587565637 GQVPRNCJPGWLFU-UHFFFAOYSA-N 313.361 2.549 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2cc3cn[nH]c3cc2[nH]1 587239549 SAZBPGQSRLLLFT-UHFFFAOYSA-N 306.329 2.905 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2cc3c(cc2[nH]1)OCO3 586964172 XHRPTJOUAPIRBB-MRVPVSSYSA-N 300.343 2.935 0 1 DFAF Ic1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912479 SXRUNARUMYNHFK-SSDOTTSWSA-N 314.126 2.671 0 1 DFAF COc1nccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587044536 XPWYGDWDQZANPE-UHFFFAOYSA-N 312.354 2.678 0 1 DFAF CC(C)(SCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)O 586958823 GVBOWZAMCPKKCX-UHFFFAOYSA-N 319.386 2.544 0 1 DFAF Cc1c(Br)cc2nc([C@H](N)C3COC3)[nH]c2c1C 587255341 FBWKWRIXFCAOBQ-LLVKDONJSA-N 310.195 2.588 0 1 DFAF OCc1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587124365 NMASFHKZBLUAMQ-UHFFFAOYSA-N 305.284 2.761 0 1 DFAF CCCOC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439426 AJHUOQXDBWEVHN-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF C[C@@H]1NC(c2ccc(F)cc2)=Nc2nc3ccccn3c2C1=O 1772577734 VALSMDYZFMVIHT-JTQLQIEISA-N 308.316 2.726 0 1 DFAF Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1C 1772628815 BJQXGINLPIRYPX-UHFFFAOYSA-N 310.357 2.891 0 1 DFAF COc1cc(OC)c2c(=O)cc(C)oc2c1CCC(C)(C)O 13327930 DPMHUSKQKMYABE-UHFFFAOYSA-N 306.358 2.822 0 1 DFAF biogenic COc1ccc(COc2ccccc2C2=NO[C@H](CO)C2)cc1 13536264 JGLNXBMTQBCOOB-HNNXBMFYSA-N 313.353 2.760 0 1 DFAF CCCCCCOc1ccc(C[C@@H]2CNC(=N)NC2=N)cc1 13757733 OUFZIPPLDRXXTA-CQSZACIVSA-N 302.422 2.909 0 1 DFAF Nc1ccc(C23CC(C2)C(=O)N(CC2CCCCC2)C3=O)cc1 13821342 IQGZMZUNSFBLQG-UHFFFAOYSA-N 312.413 2.866 0 1 DFAF COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1 14728121 MHHPUBIEHKYLJL-CQSZACIVSA-N 316.309 2.822 0 1 DFAF biogenic CN1OCC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=S 3159 VDWHLXYKVGKZFL-UHFFFAOYSA-N 314.366 2.974 0 1 DFAF O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CN2CCC1CC2 3782115 HNEIGAAGXACRLT-MRXNPFEDSA-N 306.365 2.530 0 1 DFAF Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3)c2N)c1 4143356 CGMJABBDJKNSKE-UHFFFAOYSA-N 321.384 2.778 0 3 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@@H]2CC[C@@H]1C2 100653998 GCEUBBGDHJJDSY-OEYIWLLWSA-N 316.401 2.959 0 1 DFAF COc1cccc(C[C@@]2(CO)CCCN(c3nccs3)C2)c1 67879197 SFOYICGCKQYOLP-KRWDZBQOSA-N 318.442 2.973 0 1 DFAF CC(=O)O[C@H](C)CCC[C@@H]1CCCC=C[C@@H](O)[C@H](C)C(=O)O1 2356470908 HVIXFJUWWGYPPJ-BFJAYTPKSA-N 312.406 2.757 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3cccc(CN4CCCC4)c3)nc12 26491090 STWIULUGHIVKTP-UHFFFAOYSA-N 320.396 2.925 0 1 DFAF COc1ccc(CS(=O)(=O)/C=C/c2ccc(N)cc2)cc1 28965640 YWYZOUWPISUYIR-ZHACJKMWSA-N 303.383 2.863 0 1 DFAF COc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1 34602086 WYFYUCOXWDKJJM-UHFFFAOYSA-N 315.441 2.696 0 1 DFAF Cc1nc2cccc(-c3cc(C(N)=O)[nH]n3)c2nc1NC(C)(C)C 222335268 CUWAPHLUSJWBCU-UHFFFAOYSA-N 324.388 2.638 0 1 DFAF O=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1 49035818 CPJBLWHNLPCXEJ-UHFFFAOYSA-N 310.423 2.903 0 1 DFAF O=C(NCc1ccccc1F)n1sc2ccccc2c1=O 96271397 UUZIMXAZMGVZPO-UHFFFAOYSA-N 302.330 2.960 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(C)cc(O)cc1O)[C@@H](C2)C3=O 587449340 JGQQPDCLUWYSIG-KPZWWZAWSA-N 312.321 2.904 0 1 DFAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1 586951109 TZUZFANEHRRKQP-UHFFFAOYSA-N 316.386 2.775 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587432114 NGMHBVUPYRZGDE-UGSOOPFHSA-N 312.369 2.708 0 1 DFAF Cc1ccc(N2CC[C@@H](C3CCN(CC(C)C)CC3)C2)nn1 12058579 VANDAZLKYWACQC-QGZVFWFLSA-N 302.466 2.979 0 1 DFAF CN(CCc1nc2ccccc2[nH]1)Cc1nc(CC2CC2)no1 13594461 YBMYBFRMKYVYDG-UHFFFAOYSA-N 311.389 2.573 0 3 DFAF CCOC(=O)N1C(=O)[C@@](CC)(c2ccccc2)N1C(=O)OCC 15924597 TWPXHZINWDKYLA-MRXNPFEDSA-N 320.345 2.664 0 3 DFAF O=c1cc(CCc2ccc(C(F)(F)F)c(Cl)c2)[nH][nH]c1=O 205888676 UVPPWVJMJLWMDI-UHFFFAOYSA-N 318.682 2.521 0 1 DFAF O=C(O)C[C@@H](c1ccc(Cl)cc1)c1ccn2cnnc2c1 1857560882 SWOWNOACGTWAQM-ZDUSSCGKSA-N 301.733 2.989 0 1 DFAF CCOC(=O)c1cc2c(C)nc(C)c-2cc(C(=O)OCC)c1O 101491185 PMYLVDJCUSCJOG-UHFFFAOYSA-N 317.341 2.862 0 1 DFAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1 100081617 VQWUXYUJLOWNIP-SNVBAGLBSA-N 311.316 2.733 0 1 DFAF CC(C)(C)CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101108340 RWUHTAFMFMYAGU-JQWIXIFHSA-N 300.324 2.679 0 1 DFAF CCS(=O)(=O)c1ccc(-c2ccc(NC(N)=O)c(F)c2)cc1 28712015 FGSMXSWRTDKBBK-UHFFFAOYSA-N 322.361 2.777 0 1 DFAF in-vivo O=C(c1ccc2[nH]cnc2n1)N1CCC[C@H]2c3ccccc3C[C@@H]21 117627190 CLBLGXDOMJVUOH-YOEHRIQHSA-N 318.380 2.902 0 1 DFAF C[C@@]12CCN3CC[C@@H]1[C@]3(O)C[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12 2356624701 KSRVEDUZPBTCJV-UTNGTADYSA-N 303.446 2.822 0 1 DFAF CCC(CC)N1CCN(CCc2ccccc2)[C@H](CCO)C1 38149506 LTBKQXXYJUVLHQ-LJQANCHMSA-N 304.478 2.786 0 3 DFAF Clc1ccccc1-c1cncnc1NCCN1CCOCC1 33362320 YZFYAPUFIQYGHQ-UHFFFAOYSA-N 318.808 2.541 0 1 DFAF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CCO 14680759 ZJAPYOYBZAXDLK-WWGRRREGSA-N 305.418 2.729 0 1 DFAF biogenic N[C@H](CCc1ccccc1)[P@](=O)(O)[C@H](N)Cc1ccccc1 36332043 FKLBOZQFXDSBBH-IRXDYDNUSA-N 318.357 2.702 0 1 DFAF CCCC[C@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 40866084 FSCRTGDGSQBSGH-CYBMUJFWSA-N 314.391 2.849 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CCn1ccnc1C)[C@@H](C2)C3=O 587431374 OILNUIFXNRZAIO-KBXCAEBGSA-N 312.369 2.797 0 1 DFAF COc1cc2c3c(c1)O[C@](Cc1ccccc1)([C@@H](C)O)[C@@H](C2)C3=O 587451225 QOXCADHXKGQOHQ-ADYAMRHXSA-N 324.376 2.805 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)ncc2[nH]1 586961383 ICBCSIPMDZBSSJ-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF CC(=O)Nc1ccc(Cl)c(-c2nc3c(N)ccnc3[nH]2)c1 587049954 KMCIDBWVMFXJML-UHFFFAOYSA-N 301.737 2.819 0 1 DFAF Oc1cc(O)nc(SCc2nc3cccc(Cl)c3[nH]2)n1 586966222 BGNWRMXATHQLIN-UHFFFAOYSA-N 308.750 2.710 0 1 DFAF Cc1c(O)ccc2c1[C@]1(CS[C@@H](C(C)C)C1)N[C@H](C(=O)O)C2 963508441 KIWVSITXLHWKRM-QEORTHHSSA-N 321.442 2.656 0 1 DFAF O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1COc2ncccc21 205620631 AUTYGILTJMPOGA-CYBMUJFWSA-N 322.286 2.893 0 1 DFAF CCOC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1 327070 GGWRQIBWPDZMLG-UHFFFAOYSA-N 300.310 2.565 0 3 DFAF COc1ccccc1CN1CCC2(CC1)CCN(C(C)=O)CC2 3955899 BPJXXWKLKHSBFA-UHFFFAOYSA-N 316.445 2.920 0 1 DFAF Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccco1 4101236 PGPIYRJWJVHRHQ-UHFFFAOYSA-N 322.364 2.937 0 3 DFAF CC(=O)OCC[C@]1(C)CC(=O)[C@H](OC(C)=O)[C@@H]2CC(C)(C)C[C@@H]21 2356462761 CVZKFWDGRLRGFS-CXHZTBPHSA-N 324.417 2.903 0 1 DFAF COC(=O)c1cccc(CSc2nc(N)cc(Cl)n2)c1 6482686 NFIVBZOMIAKBLL-UHFFFAOYSA-N 309.778 2.791 0 1 DFAF COC1=C(O)[C@H](O)C=C2O[C@@H](c3ccc(OC)cc3)C=C[C@H]21 2356853579 RHORJJQIUJRVCO-MGPQQGTHSA-N 302.326 2.613 0 1 DFAF C[C@H]1[C@@H]2Cc3cc4[nH]c(=O)[nH]c4cc3[C@@]1(C)CCN2CC1CC1 40403862 OLUCJWVQCYRBTG-AHYKXKOGSA-N 311.429 2.790 0 1 DFAF Cn1ncc(F)c1CC(=O)NCc1ccc(Cl)cc1Cl 95565431 RPAMEHZGURVIIN-UHFFFAOYSA-N 316.163 2.725 0 1 DFAF C1=C2CCCN[C@@H]2[C@]2([C@@H]3CCCCN3)C[C@H]1[C@@H]1CCCCN1C2 238771806 BVSPPBKONISENN-VYJAJWGXSA-N 315.505 2.681 0 1 DFAF N[C@]1(c2nc3ccc(C(=O)O)cc3[nH]2)C[C@@H]1c1ccccc1F 587156060 LJEILNWQQYEULB-PIGZYNQJSA-N 311.316 2.742 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3c(O)ncnc3[nH]2)c(N)cc1F 587136624 SXEGSDYKOOROQF-UHFFFAOYSA-N 317.324 2.624 0 1 DFAF C[C@]1(c2nccnc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587510256 KFIWFGDOBDUTBT-GOSISDBHSA-N 309.369 2.818 0 1 DFAF COC(=O)c1ccc2nc([C@@H](C)Sc3ncccn3)[nH]c2c1 586962624 SZOAHIWBHLHGJW-SECBINFHSA-N 314.370 2.993 0 1 DFAF O[C@H](c1nc2cccc(Br)c2[nH]1)C1CCOCC1 586914174 VJNDXZHRNVXGSD-LBPRGKRZSA-N 311.179 2.785 0 1 DFAF COC(=O)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445117 XBQCZEQHBCYKIC-AUUYWEPGSA-N 324.332 2.511 0 1 DFAF c1cc(Cc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1 5162880 PQCFEOVZOWBTSB-UHFFFAOYSA-N 317.352 2.918 0 1 DFAF O=C1O[C@H]2CCCC[C@@H]2[C@@H]2C[C@]34CCCC[C@@H]3[C@@H](C(=O)O4)[C@H]12 5566988 VJVQBNQLZLZAHA-SMJRCGFZSA-N 304.386 2.840 0 1 DFAF O=C(NC1CCC1)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12479432 ZLPBJAWTIYFSCB-CYBMUJFWSA-N 320.820 2.747 0 3 DFAF COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@@H](C2)NCC3 13408961 POIRVLZGTSWEMG-LLVKDONJSA-N 313.353 2.525 0 1 DFAF endogenous,in-man COc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@H](O)[C@@H]4O)cc1 13462441 UBACNSNNFBHJLG-VAMGGRTRSA-N 322.360 2.957 0 1 DFAF in-man COc1ccccc1[C@H]1NC(=S)N=C2c3ccccc3C(=O)[C@H]21 169726044 OFBNPRPBRGQWLE-GDBMZVCRSA-N 322.389 2.926 0 1 DFAF COC(=O)c1ccc(CNn2sc3ccccc3c2=O)cc1 1857541637 JNUULGFTZZVLQV-UHFFFAOYSA-N 314.366 2.593 0 1 DFAF COc1cccc(C(=O)Cn2c(=O)oc3ccc(F)cc32)c1 1857571872 HNKJSOMMEONNEZ-UHFFFAOYSA-N 301.273 2.625 0 1 DFAF CN(C(=O)Cc1cccc(N)c1)[C@@H]1CCCC[C@H]1N1CCCC1 1657341 XQDDYTOBUXRQQL-QZTJIDSGSA-N 315.461 2.677 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 28863948 FYCNVEYUQQYGBN-XGUBFFRZSA-N 317.385 2.801 0 1 DFAF COc1ccc(CN/C=C2\C(C(=O)O)=Nc3ccccc32)cc1 103813422 PCTJYRNEXPRXRH-PTNGSMBKSA-N 308.337 2.997 0 3 DFAF COc1ccc(-c2c(C)[nH]n3c(=O)c4c(nc23)CCCC4)cc1 100455500 DENUPMAGMYZCDO-UHFFFAOYSA-N 309.369 2.885 0 1 DFAF CCC1(CC)C[C@@H](CCNC(=O)c2ccc(OC)cc2)OC1=O 103280796 HBAXPKMPVCLFBE-OAHLLOKOSA-N 319.401 2.937 0 1 DFAF Oc1ccc([C@H]2C[C@@H](O)c3ccc4c(c3O2)CCO4)c(O)c1 2356574112 NKSQFDREVYRDSD-GDBMZVCRSA-N 300.310 2.590 0 1 DFAF Fc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1F 210733227 IGWCOHZVLMWAFD-UHFFFAOYSA-N 316.311 2.740 0 1 DFAF O=C1/C(=C/c2cccs2)N=C(S)N1CN1CCCCC1 33493216 FHXQLYZETHOSEY-XFXZXTDPSA-N 307.444 2.660 0 1 DFAF Nc1nc(N2CCC[C@@H](N)C2)c2oc3ccc(Cl)cc3c2n1 73196612 FYTOGKABZDAWFH-SECBINFHSA-N 317.780 2.539 0 1 DFAF C[C@@H](NCCNC(=O)C1=CC(C)(C)NC1(C)C)c1cccs1 40640007 GTKKGOMPKRKKAS-GFCCVEGCSA-N 321.490 2.602 0 1 DFAF CC[C@H]1C(=O)N2C=CSC2=[N+](Cc2ccccc2Cl)C1=O 40554780 ZFBAAMSSNJYXGS-NSHDSACASA-N 321.809 2.822 0 1 DFAF C[C@@](O)(CO)c1ccc2c(c1)CC[C@H]1[C@@](C)(CO)CCC[C@]21C 96929967 JGNPUBAMNFDQHS-MTQWCTHYSA-N 318.457 2.889 0 1 DFAF COc1ccc([C@@](C)(O)c2ncnc3ccccc23)cc1OC 299870740 WXDVRLLQNCVGQO-GOSISDBHSA-N 310.353 2.903 0 1 DFAF CCOC(=O)[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397619 AEESMRKWPIBSSG-SJCJKPOMSA-N 303.358 2.644 0 1 DFAF CC1CCC(NS(=O)(=O)Cc2nc3ccccc3[nH]2)CC1 586952097 BYTBOUJMTBRFTK-UHFFFAOYSA-N 307.419 2.561 0 1 DFAF Nc1cccc(O)c1-c1nc2cc(Br)ncc2[nH]1 587249670 HOACFTVKQVLXPE-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF COc1nccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071184 XCYYROILWWYXCK-NSHDSACASA-N 316.792 2.905 0 1 DFAF Cn1nc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c(F)c1O 587154623 GBWYTAXFOPIQKO-UHFFFAOYSA-N 302.096 2.510 0 1 DFAF CC(C)NC[C@H](O)COc1cc(Cl)nc(-c2ccccc2)n1 169342377 KIAJYWBLPKGOLX-ZDUSSCGKSA-N 321.808 2.535 0 1 DFAF CS[C@]1(CC(=O)N2CCCCC2)C(=O)Nc2ccccc21 2041552 DANLJVPCURZFLE-INIZCTEOSA-N 304.415 2.600 0 1 DFAF CSc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242180 KUEUDYJDIPJMFW-TXEJJXNPSA-N 316.430 2.976 0 1 DFAF CC=C1CN2CC[C@]34c5ccccc5N5COC[C@@H]([C@H]1C[C@@H]23)[C@@H]54 2356509771 ACLXALRUPZZRNK-OFDAHSHWSA-N 308.425 2.771 0 1 DFAF O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccccc21 29208846 BDGPBYUEDIIAAK-GEEKYZPCSA-N 322.316 2.514 0 1 DFAF CCCC[C@H](O)C=C(C)C=CC=CC(=O)N1CCC[C@@H]1CO 2356685754 DBHVIZGJTLWNTC-SJORKVTESA-N 307.434 2.580 0 1 DFAF COc1cc(O)cc2c1[C@@H](OC)Oc1cc(C)cc(O)c1C2=O 2356720394 YYAPXRAIIZQCPR-KRWDZBQOSA-N 316.309 2.683 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@H](O)CCCCC2 6018210 SMFDUNDNVFMERG-WCQYABFASA-N 308.374 2.814 0 1 DFAF biogenic CC1(C)CN(c2ccc(C#Cc3ccc(F)nc3)cn2)C(=O)O1 144686425 LSEDZTKJZWQVKN-UHFFFAOYSA-N 311.316 2.751 0 1 DFAF CC(=O)O[C@H]1/C=C(\C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2 96086113 IAFGRUKVDHTZPP-MXXQPQJVSA-N 302.326 2.937 0 1 DFAF CCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C 95584697 CGANCTPXAPOGFY-UHFFFAOYSA-N 300.288 2.806 0 1 DFAF C[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4C[C@@]2(O)[C@]2(C[C@@H](O)[C@H]5CCCC[C@@H]5[C@@H]42)N31 255193342 AGKXKKZYQAPZDW-PDWJLPHZSA-N 317.473 2.550 0 1 DFAF Cn1c(=O)oc2cc(-c3cncc([C@@H](O)C(F)(F)F)c3)ccc21 299824211 GQVSMEMOQJCMIH-CYBMUJFWSA-N 324.258 2.789 0 1 DFAF O=c1cc(-c2ccc(F)cc2)[nH]c2c(-c3ccccn3)cnn12 653668343 GFZNCNJNYHVLDK-UHFFFAOYSA-N 306.300 2.891 0 1 DFAF COC(=O)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2n1 586880483 QQWPYUFIEZYASO-RMKNXTFCSA-N 323.308 2.509 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CC=COC2=O 587612559 WGXJABJPWXCCLB-KDOFPFPSSA-N 324.288 2.553 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(F)cnc2[nH]1 587043433 QQKKHHDVMZIJJD-JTQLQIEISA-N 308.382 2.717 0 1 DFAF Cc1cc(C)cc(OCc2nc3c(O)nc(S)nc3[nH]2)c1 587564948 QYEATVANPJPCKC-UHFFFAOYSA-N 302.359 2.543 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1sc(N)nc1Cl)[C@@H](C2)C3=O 587449687 GLPRBQXMZITQNX-CPCISQLKSA-N 322.773 2.876 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cnc1O)[C@@H](C2)C3=O 587422577 QTCZNTAKOFTRON-ZUZCIYMTSA-N 317.728 2.938 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccc4c(c3O)CCCC4)nc12 586899335 YLJJZQPVVJYGGH-UHFFFAOYSA-N 323.352 2.996 0 1 DFAF CSc1nnc(CCO)n1-c1ccc(Cl)cc1Cl 1857547228 HDVGCISUSAZPKT-UHFFFAOYSA-N 304.202 2.831 0 1 DFAF Cc1nccn1C[C@@H]1CCc2c(c3cccc4c3n2CCO4)C1=O 13834032 FOLKKPQIBNCGSY-ZDUSSCGKSA-N 321.380 2.984 0 1 DFAF CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CNC2 1857577279 DXGWSUXSEHQONM-UHFFFAOYSA-N 316.411 2.981 0 1 DFAF CC(C)(O)[C@H](O)Cc1c(O)cc(/C=C/c2ccccc2)cc1O 103211707 ZMJDIHCVQGTOAF-GFOMBABLSA-N 314.381 2.943 0 1 DFAF CCOc1ccccc1[C@H]1C2=C(O)CCCC2=Nc2nnnn21 103884220 YVYNDMZXQRVJEY-HNNXBMFYSA-N 311.345 2.743 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(=O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 29548986 ZFWAWVMLDSYTRA-GVYRHCHYSA-N 300.398 2.969 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@H]3C(=CO)[C@H]1C[C@@]24O 2356592568 CMDBBCMUPZOZNV-CJODITQLSA-N 310.397 2.535 0 1 DFAF O=C(c1ccccc1F)N1C[C@H]2ON=C(c3ccccc3)[C@H]2C1 74379322 PCRVFVZNTRSORZ-GOEBONIOSA-N 310.328 2.701 0 3 DFAF O=C(Nc1nc2ccc(Br)cn2n1)c1cccs1 74387886 XZEGLRVEALVMSR-UHFFFAOYSA-N 323.175 2.806 0 1 DFAF CCC[C@H](CC1(C(=O)Nc2nncs2)CCCC1)C(=O)O 34658119 CSTOJTLONSRFIJ-SNVBAGLBSA-N 311.407 2.928 0 1 DFAF CC[C@]1(C)CC(=O)N(Nc2ccc(Br)cc2)C1=O 40412831 RINRXHUFVMHVFI-CYBMUJFWSA-N 311.179 2.951 0 1 DFAF C/C=C1\CN[C@@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@@H]2C(=O)OC 238777631 UIAQMVWTUPATMZ-HLAPGLIBSA-N 324.424 2.980 0 1 DFAF CN(CCCn1c(=O)n(C)c2ccccc21)Cc1ccccc1 299865117 NFKKHMDFAWVXLP-UHFFFAOYSA-N 309.413 2.862 0 1 DFAF NC(=O)c1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1 587162742 LAPWXTXVVCXXHO-UHFFFAOYSA-N 311.316 2.616 0 1 DFAF CCC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440966 CDFWDKYSJHZCPL-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1OC 586888614 WVPZKTMKLANNNU-SNVBAGLBSA-N 316.357 2.975 0 1 DFAF COc1cc(-c2nc3c(N)ccnc3[nH]2)nn1-c1ccccc1F 587156513 PHBKJKZEAGZHFE-UHFFFAOYSA-N 324.319 2.541 0 1 DFAF Fc1ccc(/C=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)c(F)c1 587151855 WBCHGJLRPAHHQK-KXFIGUGUSA-N 324.294 2.987 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCNc4nc(C)ccc41)[C@@H](C2)C3=O 587442451 XBGXADRZTQQDKM-IFXJQAMLSA-N 322.364 2.857 0 1 DFAF CCCc1c(O)ccc2c1OC1(CC2=O)[C@H]2CC[C@H]1CNC2 587488464 ZYOVNRUPASXWTF-RYUDHWBXSA-N 301.386 2.678 0 1 DFAF COc1ccc(OC)c(-c2nc3ccc(CO)cc3[nH]2)c1OC 587925585 DDAMDZQEUFSXMC-UHFFFAOYSA-N 314.341 2.748 0 1 DFAF NC(=O)N1CCc2sccc2[C@H]1c1nc2cccnc2s1 962703579 DKOKBGRKPVLLAU-NSHDSACASA-N 316.411 2.779 0 1 DFAF CN(C)CCCN1C(=O)Nc2ccccc2[C@@H]1c1ccccn1 13553546 UNPVLSPXRNLLHD-QGZVFWFLSA-N 310.401 2.970 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1SCC[C@H]2c1c[nH]cn1 13580246 WTPIZXNIDXYOFA-SNVBAGLBSA-N 323.443 2.799 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356428624 RPSMMZVJXWXNQX-ZAZFHKISSA-N 306.446 2.930 0 1 DFAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(F)cc2)s1 103224311 CMTPQVAKGCSRMY-YRNVUSSQSA-N 304.371 2.899 0 1 DFAF CS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3 103230003 QHZWINGUKPSSJA-UHFFFAOYSA-N 322.382 2.790 0 1 DFAF COc1ccc([C@H](O)CSc2cc(O)ccc2O)cc1O 2356283263 KDQMHMXBATYNLU-CYBMUJFWSA-N 308.355 2.638 0 1 DFAF CCN(C)C(=O)N1C[C@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899461 OZVGISLZEFJBLP-AAEUAGOBSA-N 316.232 2.792 0 1 DFAF O=C(Cc1ccccc1)N[C@H]1CO[C@@H](/C=C/c2ccccc2)OC1 101099883 MYEFVZIJWLUHOP-ZPVKSHJRSA-N 323.392 2.800 0 1 DFAF COc1ccc(O)c(C(=O)N[C@H]2CCN3[C@H](C)CCC[C@@H]3C2)c1 26283612 IKSBLKJYHRDOHD-HZSPNIEDSA-N 318.417 2.536 0 1 DFAF COc1cc(O)c(C=O)c2c1[C@@H](O)C[C@@H](c1ccccc1)O2 2356484740 GKNIUEBTGOANEL-KBPBESRZSA-N 300.310 2.771 0 1 DFAF CC1=CN(CC(=O)c2ccc(Br)cc2)[C](N)C=C1 2356821883 ORRNBQQXUAEKOO-UHFFFAOYSA-N 306.183 2.856 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)CCCCC2 1658078 SMFDUNDNVFMERG-DGCLKSJQSA-N 308.374 2.814 0 1 DFAF biogenic O[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2Cc2ccncc21 14612577 BBDKBEJVWCSVSN-ZWKOTPCHSA-N 305.381 2.752 0 1 DFAF biogenic COc1ccc([C@@H]2CNC[C@H](c3ccc(O)cc3)O2)cc1OC 13385566 GYSLLZNELIMPOS-MSOLQXFVSA-N 315.369 2.812 0 1 DFAF biogenic COc1ccccc1-c1c[nH]c2ncnc(N3CCC[C@H](O)C3)c12 224874175 PLQIAEXRNLFVCU-LBPRGKRZSA-N 324.384 2.595 0 1 DFAF COc1cccc2c1CCN1C(=O)CN=C(c3cccs3)C=C21 149227993 ZCPJZMIIRATEAI-UHFFFAOYSA-N 324.405 2.985 0 1 DFAF COc1cc2ccc(=O)oc2cc1OCCN1CCCCC1 95592663 VZCHFIMCZLTBKR-UHFFFAOYSA-N 303.358 2.666 0 1 DFAF Oc1nnc(SCc2ccc3cc(F)ccc3c2)nc1O 653722780 CWFMTQASLODGKK-UHFFFAOYSA-N 303.318 2.867 0 1 DFAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(Cl)cc3[nH]2)c1 587260290 QGVGRVQXCODYSP-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF Cc1cncc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12 587035147 OYJRXYSRIKBPBC-UHFFFAOYSA-N 312.398 2.747 0 1 DFAF C[C@@H](c1nc2cc3c(cc2[nH]1)OCCO3)n1cc(Cl)cn1 587082840 XRPKSDHKMAGSOB-QMMMGPOBSA-N 304.737 2.793 0 1 DFAF C[C@]1(c2ccccc2)CCc2nc3nc(O)nc(O)c3cc2C1 587562245 TUDDKSKRAFFKJZ-SFHVURJKSA-N 307.353 2.883 0 1 DFAF CCc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586967340 XZFVRPFJLBELPU-UHFFFAOYSA-N 302.359 2.619 0 1 DFAF Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963230207 LXGDNCNOJMNHQD-RDJZCZTQSA-N 308.337 2.825 0 1 DFAF Cc1cc2c(cc1O)[C@@]1(CCC[C@@H]1CCF)N[C@H](C(=O)O)C2 963494158 XVPLOPDFQNPTLM-IFIJOSMWSA-N 307.365 2.655 0 1 DFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCCCC 2492963 FEKXHJCFOOLACJ-DMNRVOQQSA-N 324.465 2.655 0 1 DFAF CC(C)/C=C\[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954629 PZSSHNWVJGSMGY-GNQBBTMLSA-N 321.461 2.757 0 1 DFAF C[C@H](N)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1 13369635 XWYCGSFRLLWGTP-JTQLQIEISA-N 314.414 2.617 0 1 DFAF biogenic CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1C 775160 GNMYHIXQLPYDRT-QMTHXVAHSA-N 320.364 2.926 0 1 DFAF N=C(N)c1ccc(/C=C/c2cc3cc(C(=N)N)ccc3[nH]2)cc1 6535143 YYGMWTAKMHLIQJ-XVNBXDOJSA-N 303.369 2.906 0 1 DFAF Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C)nc3n2)cc1 103263526 PYUAPSQTISPWRB-UHFFFAOYSA-N 301.737 2.577 0 1 DFAF Cc1cccc2c1nc1n2[C@H](CNC(=O)c2ccccc2)COC1 2356531710 JSKVNTMRCPKYHS-OAHLLOKOSA-N 321.380 2.846 0 1 DFAF COc1ccc(C2=NN(C)C(=O)[C@H]3CCCC[C@@H]23)cc1OC 26506213 AXZKFSDYFLRTKE-OLZOCXBDSA-N 302.374 2.686 0 1 DFAF Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1N 71316147 SLARIGJVSHVUBI-UHFFFAOYSA-N 317.352 2.870 0 1 DFAF CCCCCNc1nc2nc(N)nc(N)c2nc1-c1ccccc1 45203029 XYRYCQQXSDPYLB-UHFFFAOYSA-N 323.404 2.853 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 247656154 PIXFHVWJOVNKQK-DOVRXNIJSA-N 306.446 2.930 0 1 DFAF CCOC(=O)[C@@H]1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439767 CWOWQYYYNRLBHS-AJAPIDPKSA-N 316.353 2.545 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4c(Cl)ncnc4[nH]1)(C3)C2 587969627 RMLRMPRRYGWVDS-QUGRBGEMSA-N 302.765 2.653 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(Cl)cc1N)O2 587380559 WEZQCCSBCCZEKK-ZDUSSCGKSA-N 303.749 2.914 0 1 DFAF 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CCOc1ccccc1-c1nc2c(ncn2C2CCC2)c(=O)[nH]1 28349717 DXOFVCUNIQMKDW-UHFFFAOYSA-N 310.357 2.910 0 1 DFAF CCCc1ccc2[nH]c(S(=O)(=O)CC(F)(F)F)nc2c1 27845729 KKRUUBZZAVZVSG-UHFFFAOYSA-N 306.309 2.851 0 1 DFAF CCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)OCNC 2356544635 WZHUVGMMRDZBCN-HNNXBMFYSA-N 309.406 2.655 0 1 DFAF CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356575537 RLHBOLBJLORGTA-RCCFBDPRSA-N 316.445 2.935 0 1 DFAF COc1ccc(C2=NCCn3nc4cc(OC)ccc4c32)cc1 36387372 BEGYHNHDFSLQIM-UHFFFAOYSA-N 307.353 2.905 0 3 DFAF CCCOCCCNC(=S)Nc1cc(OC)ccc1OC 33922989 KHZIHICXEPGWMD-UHFFFAOYSA-N 312.435 2.807 0 1 DFAF Cc1cn[nH]c1[C@H]1CCCN(Cc2nc3ccccc3n2C)C1 230566107 JEBLXDAQBLHAQP-AWEZNQCLSA-N 309.417 2.984 0 1 DFAF COc1cc(/C=C/c2cc(O)c(CCO)c(O)c2)cc(OC)c1 96929678 ASTBSZWPSFQWBN-ONEGZZNKSA-N 316.353 2.820 0 1 DFAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cncnc2[nH]1)C(C)(C)C 587204816 LZHBGENWLXSZOI-LLVKDONJSA-N 319.409 2.835 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc12 587152423 MZZJSMALKQPONN-BQBZGAKWSA-N 320.324 2.897 0 1 DFAF COc1cc2[nH]c(-c3c(N)cncc3OC)nc2cc1Cl 587252927 UDFHBEGLURMDJJ-UHFFFAOYSA-N 304.737 2.878 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](F)C(=O)OCC)CC2=O 587464379 PBZQBZSDDZAVNZ-WBVHZDCISA-N 324.348 2.970 0 1 DFAF Nc1ncnc2[nH]c(CCCCCCCCCCCO)nc12 586894404 CVWPOGKVBMNWJH-UHFFFAOYSA-N 305.426 2.981 0 1 DFAF Oc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)c(Cl)c1 587054271 NRZNYKBBUGPYEP-UHFFFAOYSA-N 310.791 2.956 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnccn1 587587139 LGQDGKRYPADWEI-MAUKXSAKSA-N 320.304 2.885 0 1 DFAF NC(=O)COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587211107 LXCNNSGDOKZDIU-UHFFFAOYSA-N 304.349 2.865 0 1 DFAF CCn1c(NC(=O)c2ccc(C)cc2)c2ccccc2nc1=O 13144050 BKVNTMTXWUKIPJ-UHFFFAOYSA-N 307.353 2.977 0 3 DFAF CCCCn1c(N)c2cnn(-c3cccc(Cl)c3)c2nc1=O 13824456 GABYGSDOGLRHFZ-UHFFFAOYSA-N 317.780 2.618 0 1 DFAF CCCC1=Nc2ncnn2[C@@H](c2ccco2)[C@H]1C(=O)OCC 169690774 RDMYLTKVTJWXIS-STQMWFEESA-N 302.334 2.526 0 1 DFAF O=C(NC1CC1)C1CCN(c2cncnc2-c2ccccc2)CC1 1857604605 KAUCBJGFTGHAEU-UHFFFAOYSA-N 322.412 2.639 0 1 DFAF CCCCc1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc1 28469630 RNBIOWSHQSJOIQ-CQSZACIVSA-N 324.398 2.873 0 1 DFAF Cc1ccc(-c2nnc(N(C)C(=O)c3ccccn3)s2)cn1 1348901 KSUYNSQAZYTBAN-UHFFFAOYSA-N 311.370 2.580 0 3 DFAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2)cc1 26257033 HZXVCCSMFVQNKW-SFHVURJKSA-N 305.381 2.758 0 1 DFAF NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc21)c1ccsc1 29042656 FYGDANPUVIMKMO-SUMWQHHRSA-N 312.394 2.861 0 1 DFAF CC=C(C)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@@H]34)[C@H]2C1 2356726666 QTXRRQPFTMGEOP-MDMSPXHWSA-N 318.461 2.791 0 1 DFAF CN(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C 36270824 CNOYGCOPXSTHED-LVQVYYBASA-N 306.837 2.995 0 1 DFAF Fc1c(F)c(F)c(C[N+]2=CN3CCCC[C@@H]3C2)c(F)c1F 72104759 ZHOCFTQVQRUBGD-MRVPVSSYSA-N 305.270 2.791 0 1 DFAF COc1cccc(Cn2cc(C(=O)Cc3ccccc3)nn2)c1 72126296 PDWHKFHGBZQIMT-UHFFFAOYSA-N 307.353 2.760 0 1 DFAF COC(=O)c1cc2c(C(=O)OC)c(O)c3ccccc3c2o1 14492396 HJSGJFFIIPVFRJ-UHFFFAOYSA-N 300.266 2.865 0 1 DFAF biogenic CN1CCc2c([nH]c3ccccc23)[C@@H](c2ccccc2)[C@@H](O)C1=O 13375499 LJVOYNUXBXIUNA-IEBWSBKVSA-N 320.392 2.675 0 1 DFAF biogenic O=C1O[C@@H](Cn2sccc2=O)CN1c1ccc(Cl)cc1 45245724 AESMDQDAYLETLO-LLVKDONJSA-N 310.762 2.589 0 1 DFAF O=C1N(CCN2CCCCCC2)CCN1c1cccc(F)c1 49045316 HLJDGDVDXPMCOC-UHFFFAOYSA-N 305.397 2.944 0 1 DFAF Nc1ccc(/C=C/c2nc3c(S)nc(S)nc3[nH]2)cc1 587251354 DUMORLRNIIBUCX-ZZXKWVIFSA-N 301.400 2.683 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CCCN(C)C1)[C@@H](C2)C3=O 587439414 UETZRDHVYBIFMA-YEWDVWPNSA-N 301.386 2.543 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C)OCC1=O)CC2=O 587483440 FONSLXOEBLMBCM-KRWDZBQOSA-N 302.326 2.552 0 1 DFAF CCOC(=O)[C@@]1(CC(C)C)CC(=O)c2cc(C)cc(N)c2O1 587399136 IGSTYVSHNBIDIO-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF CCOc1ncccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435454 GQSUJZCKAMEKTO-DYVFJYSZSA-N 311.337 2.978 0 1 DFAF O=C(O)/C=C\c1ccccc1-c1nc2cnc(Cl)[nH]c-2n1 586879384 LYUFXFBIRUFUHT-WAYWQWQTSA-N 300.705 2.723 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC3(C[C@@H]1C)OCCO3)O2 587409806 UJZIDQFUDUXIDR-YVEFUNNKSA-N 317.385 2.844 0 1 DFAF CC[C@@]1(c2cccc(N)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963030376 NMPQQRUHTBIEMM-XCLFUZPHSA-N 321.424 2.976 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1ccnn1C)N(C)[C@H](C)C2 962625016 LKXLDTCBWRITCV-KZULUSFZSA-N 315.417 2.577 0 1 DFAF CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O 1772652871 YKOSPDLKXQRIKT-CYBMUJFWSA-N 302.332 2.835 0 1 DFAF COc1ccc([C@@H](CNC(=O)c2ccccc2)OC(C)=O)cc1 5166512 UARXESBXWOAPAK-QGZVFWFLSA-N 313.353 2.729 0 1 DFAF biogenic COc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@H](O)[C@H]4O)cc1 15044667 UBACNSNNFBHJLG-SLFFLAALSA-N 322.360 2.957 0 1 DFAF endogenous,in-man COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccncc1 19418565 AOAYLNCMHQMYSU-YEQVNJDRSA-N 302.330 2.503 0 1 DFAF Cc1[nH]c2ccccc2c1C(=O)C[C@]1(O)C(=O)Nc2ccccc21 1616788 JGAKLIFHUBFLPQ-LJQANCHMSA-N 320.348 2.889 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 101238910 RNJIKXUNSNWFNJ-ALAAAFJFSA-N 318.461 2.609 0 1 DFAF Clc1ccccc1COc1ccc2c(c1)CCc1nnnn1-2 103217796 MLQUQWHLPNDIMG-UHFFFAOYSA-N 312.760 2.993 0 1 DFAF c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1 36216628 WDZRVYQTJKWKOX-UHFFFAOYSA-N 319.412 2.590 0 1 DFAF CCOC(=O)c1cc(Cc2cccc(F)c2)c(=O)n2c1CCC2 218869256 SUTIECSXXVQJIV-UHFFFAOYSA-N 315.344 2.701 0 1 DFAF COc1ccc(C(=O)c2cc(OC)c(O)c(OC)c2)cc1OC 72124542 UAPQENPDUPBCLH-UHFFFAOYSA-N 318.325 2.658 0 1 DFAF Cc1ccccc1CNC(=O)c1ccc(-c2ccccn2)nn1 72122799 PUHIOJQQQQTCOF-UHFFFAOYSA-N 304.353 2.777 0 1 DFAF CC1=C[C@@H](O/C=C2\C(=O)O[C@H]3C4=C(CCC[C@H]4C)C[C@@H]23)OC1=O 85888309 KHSREFIWULNDAB-PNPUHSPDSA-N 316.353 2.778 0 1 DFAF in-man CC(C)(NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1 96273941 ZRXZBIAUUKTHTC-UONOGXRCSA-N 322.430 2.539 0 1 DFAF CN(C)C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 253638856 CNOYGCOPXSTHED-QXSJWSMHSA-N 306.837 2.995 0 1 DFAF O=[S@](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)CC1CC1 586957946 BCZRNSVTZCFRCO-FQEVSTJZSA-N 303.309 2.635 0 1 DFAF COCOC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587808216 NTDUNWZANNINNY-AMIZOPFISA-N 318.186 2.784 0 1 DFAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OC)n1 587393180 CQKHWRCMYKLNTC-CQSZACIVSA-N 314.341 2.696 0 1 DFAF Nc1ccc(F)c(Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587141469 URMOWNGWGBWTPB-UHFFFAOYSA-N 303.268 2.712 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C[C@@H]4CCC[C@H](C1)N4C)[C@@H](C2)C3=O 587442452 JVUHIVRAILDNGX-QRDCCXFBSA-N 313.397 2.828 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)[C@H](C)C1)[C@@H](C2)C3=O 587449172 ICXDCLXQHIIIOS-DKGOEBOQSA-N 316.353 2.702 0 1 DFAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587069397 JQLSGIAKUJVUIF-MRVPVSSYSA-N 315.764 2.747 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1csc(N)n1 963609579 NPGCJZGXNYWZIE-FVMDXXJSSA-N 319.430 2.540 0 1 DFAF CCOC(=O)c1coc([C@H]2NCCc3c2sc(C)c3C)n1 963007084 GGHVCBYNYMWTHH-LBPRGKRZSA-N 306.387 2.765 0 1 DFAF COC[C@H]1C(=S)Nc2ccc(F)cc2N1C(=O)OC(C)C 13474544 SVWGVSDQCWYLRI-LBPRGKRZSA-N 312.366 2.945 0 1 DFAF CCc1cc(C(C)=O)c(O)cc1OCCCCN1CCOCC1 13650583 GBBFIEKSOCYSBO-UHFFFAOYSA-N 321.417 2.648 0 1 DFAF COc1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12 13737677 WLBKGQPXRVGAQF-UHFFFAOYSA-N 309.325 2.979 0 1 DFAF CCN1CCC[C@@H]1CN1Cc2ccc(Br)cc2C1=O 13833678 SWOKTHSFQZNQHC-CYBMUJFWSA-N 323.234 2.889 0 1 DFAF COc1cc(COC(=O)c2cn[nH]c2)cc(Cc2cccnc2)c1 1857561284 YVTPCZVBWUJIHG-UHFFFAOYSA-N 323.352 2.761 0 1 DFAF Brc1cc2nn(-c3ccccc3)nc2c2nonc12 1643218 VCTDOFFTIOQBLD-UHFFFAOYSA-N 316.118 2.719 0 1 DFAF CN(CCc1ccccn1)c1nc2ccsc2c(=O)s1 2461979 JGPGCDTVCNITQO-UHFFFAOYSA-N 303.412 2.792 0 1 DFAF CCCNc1ncc(C(N)=O)c2sc(Br)cc12 103234581 VKZWNNXZBWTZII-UHFFFAOYSA-N 314.208 2.980 0 1 DFAF CCc1c(C(=O)OC)cn(Cc2ccccc2)c1CC(=O)OC 28475428 KWJGEDMESMFPQJ-UHFFFAOYSA-N 315.369 2.601 0 1 DFAF COc1ccc(-c2nc(C)sc2C(=O)N(C)C)cc1OC 103168602 SUEPNAVVAKUAOL-UHFFFAOYSA-N 306.387 2.838 0 1 DFAF O=C(COc1ccc2ccc(=O)[nH]c2c1)Nc1ccc(F)cc1 28867873 GDLJYKIBDHKWIB-UHFFFAOYSA-N 312.300 2.685 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)[C@H](C)c1cc(=O)cc(OC)o1 2356688842 OEFBQQFPQKKRJV-OSDKZWGASA-N 322.401 2.632 0 1 DFAF O=C(CCN1CCC(Cc2c[nH]cn2)CC1)NC1CCCCC1 28563676 NBIJVGRCJJYORZ-UHFFFAOYSA-N 318.465 2.503 0 1 DFAF CCCN1C(=O)COCc2cc(-c3cccc(C(N)=O)c3)ccc21 74375366 QOLGZPNZLPPHNK-UHFFFAOYSA-N 324.380 2.726 0 3 DFAF CC(C)n1nnnc1[C@@H]1c2ccccc2C(=O)N1Cc1ccco1 199224576 SLKJZQZXLBBUFA-HNNXBMFYSA-N 323.356 2.592 0 3 DFAF CCn1c(O)c([C@@H](C)NCc2cccnc2)c(=O)c2ccccc21 24717818 VHTBBUNMFSXKDI-CYBMUJFWSA-N 323.396 2.973 0 1 DFAF biogenic O[C@H](c1ccccn1)[C@]1(c2cc(C(F)(F)F)ccn2)C[C@@H](O)C1 653834554 PIBOLMYMGLUITA-KCPJHIHWSA-N 324.302 2.622 0 1 DFAF COc1ccc(O)n1-c1cc2cnccc2c(Br)n1 587941456 OWVILQQCKOXROY-UHFFFAOYSA-N 320.146 2.897 0 1 DFAF Nc1nccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c12 587108543 AHDLRARJIZFINC-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF COc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)c(OC)c1C 587788252 SZQFXXGRVKTSOD-UHFFFAOYSA-N 304.737 2.951 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2ccc(Br)nc2[nH]1 587960080 FEOWAXIYFHDVKO-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ncccc21 587478291 APFSVMJJRDKLFF-GOSISDBHSA-N 324.336 2.553 0 1 DFAF CCOC(=O)c1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2c1 587021696 KFELQKOSAQQTAK-QMMMGPOBSA-N 317.370 2.916 0 1 DFAF Cc1nc(N)ncc1[C@]1(C)c2c(F)cccc2C[C@@H]2CCCN21 963098370 GNFPFXRKOPWTOU-SCLBCKFNSA-N 312.392 2.790 0 1 DFAF O[C@H](c1cc(-c2cncnc2)nc2ccccc12)[C@H]1CCCCN1 1857604122 BJPOLBPJTJNIBE-IEBWSBKVSA-N 320.396 2.867 0 1 DFAF CC[C@@H]1C(=O)N(CC2CC2)[C@H]2Sc3ccccc3N2C1=O 28767856 JLBCVEAIUODUHQ-BDJLRTHQSA-N 302.399 2.687 0 1 DFAF CCCCC[C@H](O)[C@@H](O)C=Cc1ccc(Cl)c(O)c1CO 2356601461 WNTGSPJOBDCBEX-GJZGRUSLSA-N 314.809 2.853 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2O 2356624586 ZCXLTIZTHGOSFH-KFZCHHPSSA-N 306.446 2.932 0 1 DFAF CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(F)cc1 28225913 WZNMWLSSYQMICV-UHFFFAOYSA-N 307.346 2.744 0 1 DFAF COC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@@](C)(CO)CCC[C@]21C 2356696441 YYRHWNBNLWJLRP-RGIVZKHGSA-N 318.413 2.619 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ncc[nH]1 1911572173 UZFAUIPNCCEZOK-AWEZNQCLSA-N 323.356 2.590 0 1 DFAF COc1ccc(C2=[N+]([O-])c3ccccc3N3CCCN=C23)cc1 40865837 JEMKNQUJEPOPIO-UHFFFAOYSA-N 307.353 2.949 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@@H](CCC(=O)OC)CN2C 95564745 NOCMFPLRXMNDCC-LBPRGKRZSA-N 320.389 2.624 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1C[C@H](O)C2 238737996 ZCOQUXXSLIHNGG-NAWYUNBDSA-N 306.446 2.930 0 1 DFAF O=C1[C@@H]2[C@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1CCCCc1ccncc1 257808962 BHPDPZBEKYGROF-BRSBDYLESA-N 324.424 2.992 0 1 DFAF c1ccc(CN2C[C@H]3CCCO[C@@H]3[C@H](Nc3ccccn3)C2)nc1 299843625 VDHBOIOHGUTWSB-SUMDDJOVSA-N 324.428 2.568 0 1 DFAF Clc1ccc(Br)nc1-c1nc2ncc[nH]c-2n1 587005742 QCIPAKMDGSCKSD-UHFFFAOYSA-N 310.542 2.782 0 1 DFAF COc1cncc(N)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587252884 RHXJKAOXWRQONS-UHFFFAOYSA-N 312.226 2.772 0 1 DFAF O=C1CC[C@@H]2[C@@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169305236 WYFRGINYFOBUFE-ITKAJJHTSA-N 309.409 2.705 0 1 DFAF O=C(OCc1cn(Cc2cccc(F)c2)nn1)N1CCCCC1 203463207 QHVSXXLHRZAGJW-UHFFFAOYSA-N 318.352 2.588 0 3 DFAF Cc1cc2c[nH]nc2cc1-c1cccc2c(=N)c(C(N)=O)c[nH]c12 1857544741 BEJMQLFUJZTVMH-UHFFFAOYSA-N 317.352 2.598 0 1 DFAF CC[C@]12CCCN3CC[C@]4(C(=O)c5ccccc5N4C(=O)C1)[C@@H]32 1857552886 PCNMKTARTWHJPD-FHWLQOOXSA-N 310.397 2.623 0 1 DFAF Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12 3814973 SOEDHSVWTZWFIM-UHFFFAOYSA-N 314.780 2.763 0 1 DFAF CCCCCCOc1nsnc1O[C@@H]1CN2CCC1CC2 1896195 AZVUMUFNNDXLDJ-CYBMUJFWSA-N 311.451 2.970 0 1 DFAF C[C@@H](NCc1ccc(OCCCc2ccccc2)cc1)C(N)=O 26568296 KYGCCDPEFAOIFA-OAHLLOKOSA-N 312.413 2.662 0 1 DFAF COCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccnc1 21715665 KOGVGIMFJPUWFR-LJQANCHMSA-N 321.380 2.683 0 1 DFAF O=C(O)c1ccc(OCCNCCCOc2ccccc2)cc1 27329476 UQFPRGQGNOACGM-UHFFFAOYSA-N 315.369 2.822 0 1 DFAF COC1=C(O)C=C[C@H](CCC(=O)NCCc2ccc(O)cc2)C1 2356762034 SLTBLHSJIHGSQW-CQSZACIVSA-N 317.385 2.823 0 1 DFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356836808 LDZVTMFPHUKWBN-YESZJQIVSA-N 308.429 2.589 0 1 DFAF O=C(Nc1cnc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1 34997826 HDBIVURBHQQGPN-UHFFFAOYSA-N 317.352 2.949 0 1 DFAF O=C1NCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1 73219941 QRBSMMIDEZETBB-FLIBITNWSA-N 311.362 2.989 0 1 DFAF COc1ccc2c(=O)n(C[C@H]3CCCCN3C)ccc2c1OC 95517046 KKFVLPGTEPYRFR-CYBMUJFWSA-N 316.401 2.503 0 1 DFAF CN1C(=O)N(c2ccc(C#Cc3cncc(F)c3)cn2)CC1(C)C 144055967 HYGFOSVYFHHYRR-UHFFFAOYSA-N 324.359 2.666 0 1 DFAF O=C(NCCCCOc1ccccc1)OCCCc1c[nH]cn1 96915513 KFZUMQYKIMGXGS-UHFFFAOYSA-N 317.389 2.928 0 1 DFAF FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1 95575093 MDQRTKPORXDJTI-LBPRGKRZSA-N 309.316 2.675 0 1 DFAF CC(C)S(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21 299825741 NFPNOJCJVZWNRH-UHFFFAOYSA-N 302.399 2.849 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)(C(=O)O)O2 587409852 WYUKPACYJHGEGK-SFHVURJKSA-N 311.337 2.609 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(N)CC2)N1 587746040 LFLCLVWYBZMBJG-RMLUDKJBSA-N 311.198 2.954 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cncc(C)c3[nH]1)C2 587247621 VCSHVGRONKMWDB-SFHVURJKSA-N 308.385 2.618 0 1 DFAF O=C1c2ccc(O)cc2O[C@]2(CCNC2)[C@@H]1c1ccc(F)cc1 587345636 JDXIURIOKUXGNU-AEFFLSMTSA-N 313.328 2.622 0 1 DFAF CCN1CC[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C)C1 587438529 PWAZGAAWQNPGJC-OMPKRAJASA-N 301.386 2.543 0 1 DFAF COC(=O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2n1 587054728 QNGPVWSPODXGHC-UHFFFAOYSA-N 303.705 2.771 0 1 DFAF COC(=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586993663 ZASSOGPPHYWQCO-UHFFFAOYSA-N 305.289 2.938 0 1 DFAF CCc1oc([C@@H]2NCCc3ccc(O)cc32)cc1C(=O)OC 963343856 XPKBLFWAVGNHHA-MRXNPFEDSA-N 301.342 2.569 0 1 DFAF O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1 14946045 LSXUOGJVNXPHBN-UHFFFAOYSA-N 324.767 2.770 0 1 DFAF O=N[C@H](CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 169719678 NYHRBBQCHIDELW-MRXNPFEDSA-N 314.364 2.850 0 1 DFAF Cc1nc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n[nH]1 100957492 PASVZMRRFAPOKE-OKILXGFUSA-N 309.417 2.993 0 1 DFAF COc1cc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)ccc1Cl 1857579104 SFIBOCKHYAEQFC-UHFFFAOYSA-N 322.796 2.648 0 1 DFAF CC(C)CN1CC[C@]1(C(=O)N=c1cc[nH]cc1)c1ccccc1 1857596890 JOHPEUBXNKJZAM-LJQANCHMSA-N 309.413 2.699 0 1 DFAF O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCc1ccccc1 102843426 GLXHJULVTWQYBN-UHFFFAOYSA-N 322.364 2.610 0 1 DFAF CC(C)n1cc(-c2n[nH]c3ccnc(O[C@H]4CCOC4)c23)cn1 114773241 UEBUDJGQCMCAIR-LBPRGKRZSA-N 313.361 2.570 0 1 DFAF CCOC(=O)N1[C@H]2CC[C@@H]1CC(O)(c1ccc(Cl)cn1)C2 27645903 MJWGDGOSQKDIRC-ODOQXGPZSA-N 310.781 2.706 0 1 DFAF c1ccc(-c2nnn(-c3cccc(-c4ccncc4)c3)n2)nc1 28455990 CYRRFMWAUYNSJD-UHFFFAOYSA-N 300.325 2.786 0 1 DFAF CCCCNC(=O)[C@@]1(C)CCCCN1C(=O)c1c(C)noc1C 61929756 VVYLBMFZGLHSHK-QGZVFWFLSA-N 321.421 2.593 0 3 DFAF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)CCc1ccccc1 28461692 HAHBPJCKRBWPFR-WSTZPKSXSA-N 309.409 2.995 0 1 DFAF CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccnc1SC 8300453 QINOZAOVSQJDTE-MELADBBJSA-N 319.474 2.654 0 1 DFAF biogenic Cc1ccc(CNc2ccc(N3CCN(C)CC3=O)cc2)cc1 36380909 CORPUEJXXONXFA-UHFFFAOYSA-N 309.413 2.886 0 3 DFAF CNC(=O)[C@H](SCc1ccc(Cl)cc1)c1csnn1 40584709 QSSPSNWKZTVTBH-LLVKDONJSA-N 313.835 2.912 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCc1cccc(Cl)c1 261095442 FGWZQVYETWFODL-VDCFHWTKSA-N 313.828 2.643 0 1 DFAF c1nc(N[C@H]2CCCNC2)c2cc(-c3cncs3)ccc2n1 299850571 BKBGRHJKORKCFW-LBPRGKRZSA-N 311.414 2.917 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587027083 OVWJIJDPHRKJNS-AWEZNQCLSA-N 301.371 2.834 0 1 DFAF Fc1cc2[nH]c(COC(F)(F)F)nc2cc1-n1cccn1 587123679 JJQUVRMUUBZCMI-UHFFFAOYSA-N 300.215 2.924 0 1 DFAF COC(=O)C1CCN(C(=O)c2c(C)[nH]c3cccc(F)c23)CC1 587636652 BFAZFQYRTRSJQB-UHFFFAOYSA-N 318.348 2.641 0 1 DFAF N[C@@H]1CC[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)C1 587247110 VTBWFXFLKKRWLT-NTSWFWBYSA-N 315.602 2.969 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(C)c2[nH]1 587232512 YEDFQTQJPGSTFD-ZIAGYGMSSA-N 315.417 2.908 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(C2CC2)N1 587828466 SRGQSMYFVSBTLL-XLKFXECMSA-N 314.198 2.720 0 1 DFAF Nc1ccnc2[nH]c(-c3cc(Br)cnc3F)nc12 587178080 OYIBIAZMZVSDPL-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF CC(=O)N[C@H](Cc1nc2cc(F)cnc2[nH]1)c1ccc(C)cc1 587216816 NPNVAESJAADDIX-CQSZACIVSA-N 312.348 2.825 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2n1 587143160 YRCNDOVPADIQEW-UHFFFAOYSA-N 303.318 2.839 0 1 DFAF O=C(NCc1ccc(F)cc1Cl)[C@@H]1COc2ncccc21 205620461 HXOIZKMQBOLMEP-GFCCVEGCSA-N 306.724 2.667 0 1 DFAF CCC(=O)N1CCC(C(=O)N2N=CC[C@@H]2c2ccccc2)CC1 1857583352 NPQTZWCXRAEOHK-MRXNPFEDSA-N 313.401 2.594 0 1 DFAF O=C(O)c1ccnc(-n2nc(-c3cccc(Cl)c3)cc2O)c1 146708472 NCASPJRQDUQONI-UHFFFAOYSA-N 315.716 2.992 0 1 DFAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 4965673 NAEJCHLIEYTODR-ZIAGYGMSSA-N 309.454 2.655 0 3 DFAF Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccc(F)cc1 103286416 FJYWAMHKDGFCFZ-UHFFFAOYSA-N 312.304 2.620 0 1 DFAF CCOC(=O)[C@@H](CN)c1c[nH]c2ccc(Br)cc12 27854463 ZTCWXROBAPMHLK-JTQLQIEISA-N 311.179 2.536 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2c(F)cccc2F)C1 61927334 YHMJHEBVYYNGQR-MRXNPFEDSA-N 311.328 2.770 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](N)C[C@@H]12 2356734255 ZUUSQEHYADUJAR-RBRZPYPVSA-N 307.478 2.688 0 1 DFAF CCOc1ccccc1O[C@@H](c1cccnc1)[C@@H]1CNCCO1 35941460 FMOPBZKBYNKBBB-ROUUACIJSA-N 314.385 2.589 0 1 DFAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccnc(Cl)c1 217810338 BIBKTJPPJAKLLX-ZDUSSCGKSA-N 318.760 2.989 0 1 DFAF Fc1cccc(F)c1O[C@@H](Cc1ccccc1)[C@@H]1CNCCO1 40949406 ZVXWSRHRVJCNFV-IRXDYDNUSA-N 319.351 2.943 0 1 DFAF COc1cc(OC)cc(Oc2ccnc(N3CCOCC3)c2)c1 95572193 OLIFWRQUAXIKIP-UHFFFAOYSA-N 316.357 2.728 0 1 DFAF N=c1[nH]cc2nc(CCCCCCCCCCCO)nc-2[nH]1 586894811 VRTXNYWXRWQUSR-UHFFFAOYSA-N 305.426 2.763 0 1 DFAF O=C(CC1CCNCC1)n1nc2cc1Oc1ccc(F)cc1-2 587876378 RULUJHAKLLSPDD-UHFFFAOYSA-N 301.321 2.825 0 1 DFAF Cc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1C 587142216 OAIQDKBPDPGGRC-UHFFFAOYSA-N 319.361 2.633 0 1 DFAF COC(=O)c1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2c1 587020959 DWMKHFVQLSYIRS-SSDOTTSWSA-N 303.343 2.526 0 1 DFAF CC1(C)COC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587535925 PFRPHETUPDDXSU-SFHVURJKSA-N 300.354 2.852 0 1 DFAF O=C(NCC1CCCCC1)c1cc(=O)c2cc(O)ccc2o1 1772596823 NJQIOCWZVWALPE-UHFFFAOYSA-N 301.342 2.809 0 1 DFAF COc1ccc(Oc2cc(=O)c3c(O)cc(O)cc3o2)cc1O 14775986 QTRKHMNULYYBDM-UHFFFAOYSA-N 316.265 2.711 0 1 DFAF biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(CC(C)(C)NS(=O)(=O)c2ccccc2)C1 3179520 ZBEOISVWRDLHMZ-HUUCEWRRSA-N 324.490 2.721 0 3 DFAF Nc1ccccc1S[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 100614105 GLMIUBIHXDVCBI-OAHLLOKOSA-N 312.394 2.689 0 3 DFAF CCc1nn(C)c(C(=O)NCc2ccc(OC)cc2)c1Cl 103196313 ZBQILRBSFLSQEM-UHFFFAOYSA-N 307.781 2.575 0 1 DFAF CCCN(C[C@@H](C)O)[C@@H]1CCc2cc(OC)c(OC)cc2C1 29546732 HRJACMZUAXVAOH-CZUORRHYSA-N 307.434 2.654 0 1 DFAF C[C@@H](OC[C@@H](O)CN1CCc2ccccc2C1)c1cccnc1 219757790 KVAOYJNUAUWPPC-BEFAXECRSA-N 312.413 2.578 0 1 DFAF COc1ccc([C@H]2COc3cc(O)ccc3C2=O)cc1OC 14811625 SDVPVQSRXRGBGT-CYBMUJFWSA-N 300.310 2.768 0 1 DFAF biogenic Nc1[nH]nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc12 40935640 PEUXAHTWNCMVAB-UHFFFAOYSA-N 308.385 2.644 0 1 DFAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2cc(O)ccc12 238737287 FIVUMFLXOMYKSM-FPYGCLRLSA-N 322.364 2.951 0 1 DFAF OC[C@@H]1[C@H](c2ccccc2)[C@@H](CNCC2CCC2)N1CC1CC1 95895763 AUUWENATWORZMB-VAMGGRTRSA-N 314.473 2.615 0 1 DFAF C1CCN2C[C@]34C[C@H](C[C@H]5CCCN([C@H]6CCC[C@@H]3N6)[C@@H]54)[C@@H]2C1 238780125 MRLGBUWOAFGOBH-IPOQXWOTSA-N 315.505 2.813 0 1 DFAF COc1ccc(CC(=O)c2cn(CCc3ccccc3)nn2)cc1 96932348 WVNXAEHPHNNIAX-UHFFFAOYSA-N 321.380 2.955 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(Cl)c(CO)n1 587651531 LMEXWHPDSWCRRM-UHFFFAOYSA-N 322.151 2.580 0 1 DFAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 587069223 DHCBMKFDZJFQOA-UHFFFAOYSA-N 307.762 2.531 0 1 DFAF N[C@@H](Cc1c(-c2ccccc2)nc2cccc3c2c1CC3)C(=O)O 587211246 NYWFPAMPUZYLEA-INIZCTEOSA-N 318.376 2.955 0 1 DFAF FC(F)c1c(-c2nc3c(Cl)ccnc3[nH]2)cnc2ncnn12 587129396 XUAUWVGFNNYQAJ-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(O)c1N)[C@@H](C2)C3=O 587427407 CPUWNCFWBIBPBI-KPZWWZAWSA-N 311.337 2.646 0 1 DFAF N=c1[nH]c2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc-2c(Cl)[nH]1 586885085 UPSXDOWONNEDHE-UYMFXIDASA-N 303.797 2.838 0 1 DFAF COC(=O)CSC[C@]1(C)c2c(F)cccc2C[C@@H]2CCCN21 963098577 IMYSYODIIJCLBP-SUMWQHHRSA-N 323.433 2.968 0 1 DFAF Fc1cccc2c1[C@H](c1cnc3cnccn13)N1CCC[C@H]1C2 963098059 FWYWBNOWPQBTLN-UGSOOPFHSA-N 308.360 2.978 0 1 DFAF CC(C)=CCC/C(C)=C/Cn1c[n+](C)c2ncnc(NO)c21 1857544609 JBQNWVFGLFKFSV-MDWZMJQESA-N 302.402 2.750 0 1 DFAF O=C1Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2CN1 1857755088 ZGKSUSLLHGSKSG-UHFFFAOYSA-N 300.745 2.765 0 1 DFAF CN(C)C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 862332 UQCWWDSDYUFGML-ZGUYJTEBSA-N 321.376 2.683 0 1 DFAF Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 3955752 PZSYNZXXLDDADL-IBGZPJMESA-N 324.428 2.553 0 1 DFAF COc1cc2c(cc1OC[C@@H]1CCCN1C)N=C(N)C21CCC1 103244983 XOUUUJMGXIPZMU-LBPRGKRZSA-N 315.417 2.592 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 61946735 RFMKWBMPDNCUNR-RJRASIDXSA-N 306.446 2.930 0 3 DFAF S=C(Nc1cccc(CN2CCOCC2)c1)c1ccccn1 27074346 XXTWPILMKSNWHV-UHFFFAOYSA-N 313.426 2.701 0 1 DFAF COc1cnc(/C=C\c2cc(OC)c(OC)c(OC)c2)cn1 40698530 CXAAWMWZNUEDOS-WAYWQWQTSA-N 302.330 2.681 0 1 DFAF Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1cn(C)c2ccccc12 40861416 KTMVUPCKVKBOOI-NVNXTCNLSA-N 306.321 2.844 0 1 DFAF O=c1cc(-c2cccc(F)c2)[nH]c2c(-c3ccccn3)cnn12 653668354 UJHZQHRENPMGTE-UHFFFAOYSA-N 306.300 2.891 0 1 DFAF C[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)N(C)C 587191466 LZXDYNNSTFRHAZ-LURJTMIESA-N 317.618 2.866 0 1 DFAF COC(=O)c1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587969663 UASTXNUILDDNQG-QUNHYVIWSA-N 324.380 2.996 0 1 DFAF CCCC[C@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442523 PPSWESSTFOBKOA-ACJLOTCBSA-N 318.369 2.935 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)s1 587022605 RQYWRROBIFMSAY-ZETCQYMHSA-N 314.370 2.624 0 1 DFAF COc1cc2c3c(c1)O[C@](C)([C@@H]1CCCN(C)C1)[C@@H](C2)C3=O 587439140 UETZRDHVYBIFMA-UVBSCNOISA-N 301.386 2.543 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 587235312 NHKJWXDTFBUFFS-IUCAKERBSA-N 322.206 2.792 0 1 DFAF CC(C)[C@@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21 587826698 LJLWEWXIGBTDJN-LKFCYVNXSA-N 316.214 2.966 0 1 DFAF COC(=O)[C@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587399483 KWOYTAYWIUZNFA-PIGZYNQJSA-N 303.358 2.500 0 1 DFAF C=C1N=C2N=CNN2C(C)=C1c1cc2c3c(cccc3n1)CC2 587213080 YCPIZXJHQBYMBC-UHFFFAOYSA-N 301.353 2.796 0 1 DFAF N[C@]1(c2nc3cc4cn[nH]c4cc3[nH]2)C[C@H]1c1ccccc1F 587154170 LXPSLMJUOIMDPE-APPDUMDISA-N 307.332 2.920 0 1 DFAF O=C1O/C(=C\c2nc3cc4c(cc3[nH]2)OCO4)c2ccccc21 586906228 JVWZZJVAIMKRSX-QPEQYQDCSA-N 306.277 2.960 0 1 DFAF COC(OC)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587793365 NRJWLZIMFDMLTK-MADCSZMMSA-N 318.186 2.782 0 1 DFAF COc1cccc2cc3c(nc12)[C@](C)(c1cnn(C)c1C)NCC3 963053103 GHYKPGUJHWTFQN-IBGZPJMESA-N 322.412 2.695 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@H]2c1cc2n(n1)CCCO2 963259644 SEHUWAOCKKBMFT-INIZCTEOSA-N 319.792 2.563 0 1 DFAF O=S(=O)(Cc1ccccc1)n1c(O)nc2ccc(Cl)cc21 1857628177 JWZXUYKWSNOISR-UHFFFAOYSA-N 322.773 2.773 0 1 DFAF Nc1c(-c2ccc(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] 1616526 ILPRDKLNDJOZGG-UHFFFAOYSA-N 322.151 2.663 0 1 DFAF COc1ccc(C=Cc2cc(O)c(OC)c(CO)c2)cc1O 2356304393 DLSNLGWOPCTNJJ-UHFFFAOYSA-N 302.326 2.778 0 1 DFAF O=C(COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccc(F)cc1 102386999 RLQKXEZKBFQSRO-RBSFLKMASA-N 319.376 2.811 0 1 DFAF COc1c(C)nn(C)c1C(=O)NCc1ccc(C(C)(C)C)cc1 103170338 QBAYXBODOMZFHV-UHFFFAOYSA-N 315.417 2.965 0 1 DFAF CCOC(=O)c1c2c(c(S)n(-c3ccccc3)c1=N)CCC2 101727817 SAWZOIWHCZBYIS-UHFFFAOYSA-N 314.410 2.911 0 1 DFAF aggregator CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cccc3c1OC(C)(C)C3)C2 26940075 KSHHSAOWVRPKLY-GOOCMWNKSA-N 314.429 2.755 0 1 DFAF C[C@](O)(C(=O)Nc1ccccc1Br)C(F)(F)F 26295598 AVIBHWXBXPFMLQ-VIFPVBQESA-N 312.085 2.701 0 1 DFAF CCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@H](N)CO 2356727982 VKNVTBLRNBCIQW-SQNIBIBYSA-N 315.498 2.895 0 1 DFAF O=C(CCCCCCCO)CCCCCC[C@@H](O)C(=O)O 13338725 MAJJRAPQJSNQEG-OAHLLOKOSA-N 302.411 2.675 0 1 DFAF biogenic CN1CCN(C2=Nc3ccccc3CC=C2c2cccnc2)CC1 40504243 MIYZLKLYKJNWPT-UHFFFAOYSA-N 318.424 2.999 0 1 DFAF c1ccc([C@H]2C[C@@H]2NC2CCC(N3CCOCC3)CC2)cc1 149995755 KELVXSSXVHPRDE-GMNCBBECSA-N 300.446 2.776 0 1 DFAF COc1cc(O)ccc1-c1c(OC)c2ccc(O)cc2oc1=O 95913476 PXSVDMHMINDZHY-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic,in-vitro C[C@H]1CC[C@@H]([C@@](C)(O)COS(=O)(=O)O)C[C@H]2[C@@H](C)CC[C@@H]12 238741768 PEYJZANRBACDQH-LOVFCKMRSA-N 320.451 2.655 0 1 DFAF COc1ccc(CN[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@H]25)cc1OC 261127473 KNBHNNRMMAKKFI-YYZVYYEUSA-N 311.425 2.940 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4nccn14)[C@@H](C2)C3=O 587435217 CLWDIGULVPTRIN-SGTLLEGYSA-N 306.321 2.832 0 1 DFAF COc1cc2c3c(c1)O[C@H](CCCC(=O)C1CC1)[C@@H](C2)C3=O 587446001 QXQYGSUWAYCFPN-UKRRQHHQSA-N 300.354 2.961 0 1 DFAF COc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1C 587788313 XJUQMLSEQXWATA-UHFFFAOYSA-N 311.341 2.654 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1ccc(F)cc1F)O2 587385323 NAKHOQMJAFHRQX-KRWDZBQOSA-N 319.307 2.708 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)O)N1 587827042 MWQACDTVGJMBCW-RBDZCENOSA-N 302.187 2.718 0 1 DFAF N[C@H](N=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586906854 RSVFORGPNMWENP-WPMUKRGUSA-N 320.308 2.955 0 1 DFAF C[C@H](S/C=C1/NC(=O)c2c(sc3c2CCCC3)N1)C(=O)O 958059119 FUKNKNZVNHUDIN-LOBLAWFCSA-N 324.427 2.787 0 1 DFAF Cc1cc2c(cc1F)[C@@](Cc1ccccc1F)(C(=O)O)NCC2 962091272 JUNVZCGTHVRQLI-SFHVURJKSA-N 317.335 2.942 0 1 DFAF COC(OC)[C@@H]1c2ccsc2CCN1Cc1cccn1C 962398372 NBTWHHMMPRHUKT-HNNXBMFYSA-N 306.431 2.805 0 1 DFAF CCc1nccc([C@H]2NCCc3cc4cccc(OC)c4nc32)n1 963056099 KZLQOZAOSKVAIL-LJQANCHMSA-N 320.396 2.831 0 1 DFAF O[C@@]1(c2cccc(C(F)(F)F)c2)c2ccccc2C2=NCCN21 13491055 UCMKCPMZAXVALU-INIZCTEOSA-N 318.298 2.975 0 1 DFAF Cc1cccc(C(=O)N2CCC[C@@]3(O)c4ccccc4N(C)[C@H]23)c1 1857607254 FVTSRFFUFRDZGC-WOJBJXKFSA-N 322.408 2.895 0 1 DFAF CCC1=Nc2ncnn2[C@H](c2ccc(F)cc2)/C1=C(/O)OC 103886946 OWUUVQKYSCUGFH-NXXVSJRMSA-N 302.309 2.919 0 1 DFAF CCN(CC)C[C@@H](CCc1ccccc1)N1CCN(C)CC1 28526821 XGFZKAGHYCTQJM-LJQANCHMSA-N 303.494 2.577 0 1 DFAF COC(=O)C1=C(C)CC(C)=C(C(=O)OC)C1c1cccnc1 28120947 TWUYHSVEQOPKSV-UHFFFAOYSA-N 301.342 2.548 0 1 DFAF CCC[C@@H]1C2=C(CCC3=C(C[C@H]1CC)C(=O)OC3)[C@H](O)OC2=O 2356540654 FRFYHTXSRJUMDP-YOIRWDDOSA-N 320.385 2.638 0 1 DFAF COc1c(O)ccc2c1OC[C@@H](OCc1ccc(O)cc1)C2 2356671485 AQXNTWDJHGHLRQ-AWEZNQCLSA-N 302.326 2.627 0 1 DFAF CCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@]1(C)[C@@H](CC)OCOC 2356700288 GQEOYJDEOYPIFQ-ZGMNHVEMSA-N 302.411 2.911 0 1 DFAF Cc1ccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nn1 67908856 QGEKBLVEIGNHLK-UHFFFAOYSA-N 309.348 2.689 0 1 DFAF O=C(CCc1ccc2c(c1)OCO2)C[C@@H](O)Cc1ccccc1 73197866 MBGYGXUYNIKSCX-KRWDZBQOSA-N 312.365 2.911 0 1 DFAF C[C@@H](N)Cc1c2c(c(Br)c3c1OCCC3)OCC2 42888032 BDTCKVILHJNNEH-MRVPVSSYSA-N 312.207 2.599 0 1 DFAF COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3)c2)c(O)c1 45286598 UZXMPYFTKYWSNW-UHFFFAOYSA-N 321.332 2.783 0 1 DFAF O=C(Cc1ccc(F)cc1Cl)N[C@H]1COc2ncccc21 146554531 PZCHFFYNDDHONW-ZDUSSCGKSA-N 306.724 2.667 0 1 DFAF O=C(O)c1c(-c2ccc(Cl)cc2)n(O)c2ccccc2[n+]1=O 471072561 CCUVCLGURHCPTE-UHFFFAOYSA-O 317.708 2.812 0 1 DFAF CC[C@H](CCC(=O)OC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442777 LSFVWRDDIWEMTG-AJAPIDPKSA-N 318.369 2.791 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C(C)(C)C)nn1)O2 587392953 YEMVBVBKVIOFCM-AWEZNQCLSA-N 300.362 2.630 0 1 DFAF COc1nccc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c12 587164349 SYILQKPGEBVGIE-CQSZACIVSA-N 300.337 2.757 0 1 DFAF COCCn1cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429292 AVLCHEYWPNOQRG-FZKQIMNGSA-N 313.353 2.632 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2cc(F)cc(F)c2[nH]1 587228207 IWQQAPVUPVSBPO-UHFFFAOYSA-N 315.323 2.743 0 1 DFAF N[C@]1(c2nc3cc4c(cc3[nH]2)OCO4)C[C@@H]1c1ccccc1F 587155670 JXXIINLCZHAHIN-BMLIUANNSA-N 311.316 2.772 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4nc(N)oc14)[C@@H](C2)C3=O 587432439 KDDPWOCHZQHDMT-ZBEGNZNMSA-N 322.320 2.907 0 1 DFAF Cc1cc2c(cc1O)[C@]1(CCC[C@H]1CCF)N[C@H](C(=O)O)C2 963494161 XVPLOPDFQNPTLM-RVSPLBMKSA-N 307.365 2.655 0 1 DFAF O[C@]1(c2ccc(Cl)cc2)c2cc(F)ccc2C2=NCCN21 13760551 UKQMDTQDQAAJCB-MRXNPFEDSA-N 302.736 2.748 0 1 DFAF O=C(N[C@@H]1CN2CCC1CC2)c1c2n(c3ccccc13)CCCC2 13832748 YVKPKOGRWSECSG-MRXNPFEDSA-N 323.440 2.802 0 1 DFAF CCCC[C@@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCC[C@H]1CO 14829772 DBHVIZGJTLWNTC-GKPPUABTSA-N 307.434 2.580 0 1 DFAF NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3CCC(=O)N3)c[nH]c12 1857552157 JLFBPJHVKWAMOC-MRXNPFEDSA-N 319.364 2.885 0 1 DFAF CCCNC(=O)N(C(C)C)S(=O)(=O)c1ccc(Cl)cc1 1618709 LIOSYTULIKGGRC-UHFFFAOYSA-N 318.826 2.859 0 1 DFAF CC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NC=Cc1ccccc1 2356348737 DHHWAUYTNPLDCG-GDBMZVCRSA-N 300.402 2.811 0 1 DFAF O=c1c(O)cccn1CCCCCn1cc(-c2ccccc2)nn1 103255691 JHEYMCMVTWPRAD-UHFFFAOYSA-N 324.384 2.683 0 1 DFAF COc1ccc(C)cc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 101206760 SDDFWNMJFQNZJK-ZIAGYGMSSA-N 303.406 2.750 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(F)cc1)CN32 100809430 UQARHYGLZSIVTP-WUDBPDGJSA-N 301.361 2.865 0 1 DFAF O=C1O[C@H](O)C(c2cccc3ccccc23)=C1Br 28642595 OVTWJTCPQYJAER-ZDUSSCGKSA-N 305.127 2.821 0 1 DFAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21 28901896 MZSMIEPPSMSLPK-JTQLQIEISA-N 320.352 2.662 0 1 DFAF COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Br 66074050 PPAFBIBPQDYPCF-UHFFFAOYSA-N 315.119 2.587 0 1 DFAF CCN(CC)CCOC(=O)[C@@H](CCCCO)c1ccccc1 26675219 FBJIYIDQECZDIZ-KRWDZBQOSA-N 307.434 2.818 0 1 DFAF CN(C)CC[C@@H]1CN(C)C(=S)c2cc3ccccc3nc2O1 26277555 OQUUZFCNXVZURW-CYBMUJFWSA-N 315.442 2.555 0 1 DFAF CCNCC(=O)N1CCn2cccc2[C@@H]1c1cccc(Cl)c1 35808493 DGECYLLQPJGNOA-KRWDZBQOSA-N 317.820 2.683 0 1 DFAF CCCCCNc1ncnc2c1nc(C1CC1)n2CCOC 82196940 CBTYOHJFRCFQAF-UHFFFAOYSA-N 303.410 2.952 0 1 DFAF Cc1nc(NC(=O)c2cccc(Oc3cccnc3)c2)nn1C 96939166 MMZXQZIIPHKELX-UHFFFAOYSA-N 309.329 2.563 0 1 DFAF Nc1cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2cc1N 587165389 UEIQUZABWYKXJO-UHFFFAOYSA-N 322.347 2.778 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cncnc2[nH]1 586915315 CPRMYIQFYZYGDN-SJCJKPOMSA-N 308.341 2.569 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=COC(C(=O)O)=C2)N1 962949171 PMIOETVDUSBKLK-ADLMAVQZSA-N 310.353 2.800 0 1 DFAF C[C@@]1(Cl)[C@H]2[C@H]1CC[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962901878 UKCCHVZYGLIELQ-WALBABNVSA-N 309.768 2.657 0 1 DFAF COc1ccc(COC(=O)N[C@H](C(=O)O)c2ccccc2)cc1 5359882 IQBJCDGWWWEIHU-HNNXBMFYSA-N 315.325 2.747 0 3 DFAF Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1 150010989 SPIXQSNBAKOSOQ-INIZCTEOSA-N 314.364 2.898 0 1 DFAF C[C@H]1C=C[C@H]2C[C@@](C)(O)C[C@@H](C)[C@H]2[C@]1(O)C=CC=CC(=O)O 2356325212 WLEJNMDXTCOJFJ-SKUOUFDCSA-N 306.402 2.534 0 1 DFAF Cc1cc2c(c(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c1)OCC2 100869991 VGWQTDMVHZIGBE-KBPBESRZSA-N 301.386 2.712 0 1 DFAF Cc1nc(N2CCC(O)CC2)nc2c1Nc1ccccc1S2 28646994 XEPMRUOKYCQCOC-UHFFFAOYSA-N 314.414 2.954 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 2356517824 VTVQHYQGTTVKDE-QVDUIBETSA-N 310.397 2.730 0 1 DFAF CN1C(=O)[C@@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N 34948293 BEDDENNXVBITIQ-ZYUPVANMSA-N 323.440 2.885 0 1 DFAF in-vitro COc1ccc([C@](C)(O)c2ncnc3ccc(OC)cc23)cc1 1911579493 GRWZADMOQHCOGR-SFHVURJKSA-N 310.353 2.903 0 1 DFAF C[C@H](N)CNc1nc(-c2ccncc2F)nc2ccsc12 223675753 IPRXIWAKNRLQSG-QMMMGPOBSA-N 303.366 2.652 0 1 DFAF CCOC(=O)c1cc[n+](CCCN2C=CC(=CN=O)C=C2)cc1 199436831 AKVWXLJXEUUTIJ-UHFFFAOYSA-N 314.365 2.534 0 1 DFAF CCc1nn(CCO)nc1Cc1cc(Cl)cc(Cl)c1 653889546 MLAUJDZDHJMDEO-UHFFFAOYSA-N 300.189 2.730 0 1 DFAF Nc1cnc(-c2nc3cc(F)c(Br)cc3[nH]2)nc1 587252642 GSTIGVUPANQAQR-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF COc1cc2c3c(c1)O[C@@H]([C@@H](OC)c1cncs1)[C@@H](C2)C3=O 587451838 KYWOMCAXVTYSRJ-JQAFLVLXSA-N 317.366 2.655 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(Cl)c2[nH]1 586962277 OXFMOQICGCXJRO-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF N[C@H](N=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587041435 ZAODGQRMFNEORS-CYBMUJFWSA-N 312.358 2.587 0 1 DFAF N=c1[nH]c2nc(-c3ccc4ccccc4c3N)nc-2c(Cl)[nH]1 587254341 MUENKOYBROZJIO-UHFFFAOYSA-N 310.748 2.773 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc[nH]2)N1 587789573 DVSQTFDPZBNZBI-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF Cn1cnc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587576502 JEWMRTFSPGNNBB-MAUKXSAKSA-N 322.320 2.829 0 1 DFAF COc1c(Br)cc([C@H](N)N=O)cc1Br 957564526 HKFQKBCPEJPQDK-MRVPVSSYSA-N 323.972 2.944 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@]2(C)[C@H]3CC(=O)[C@]4(C)C=C[C@@]3(CC[C@@H]12)C4 14492767 BSGGRZQAABTTBE-DWJOXPIZSA-N 302.414 2.914 0 1 DFAF endogenous,in-man COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3C[C@H]3[C@@H]5[C@@H]4[C@H]23)cc1OC 169300502 KNBHNNRMMAKKFI-PTIDTUDSSA-N 311.425 2.940 0 1 DFAF Nc1c2c(nc3c1[C@H](c1ccccc1)NC(=S)N3)CCCC2 1857629025 PLNLVEUSTUDWFQ-HNNXBMFYSA-N 310.426 2.932 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)N1CC3(CC3)c3ccccc31)C2 24877 CIJWBSBNKVHUBM-GOOCMWNKSA-N 311.429 2.873 0 1 DFAF O=C1c2cccc3cccc(c23)C(=O)N1[C@H]1CN2CCC1CC2 3782132 HNEIGAAGXACRLT-INIZCTEOSA-N 306.365 2.530 0 1 DFAF O=C(NCc1ccco1)c1cnn2c3c(cnc12)CCCCC3 6943637 RIJDZURUWRNYJG-UHFFFAOYSA-N 310.357 2.521 0 1 DFAF COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 101537506 BABQSAAUPBKRBJ-PHIMTYICSA-N 313.361 2.752 0 1 DFAF CN(C)CCNC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21 28237399 HHAOUXZZQFSSJV-FOWTUZBSSA-N 319.408 2.697 0 1 DFAF C[C@H]1NC(=O)OC12CCN(CCc1c[nH]c3ccccc13)CC2 28759732 OLIFMCOUGUHCKR-CYBMUJFWSA-N 313.401 2.673 0 1 DFAF CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)NC(C)C)O3)c1 61906110 BKPSPZNDKSBUBF-KRWDZBQOSA-N 324.380 2.779 0 3 DFAF CN(CC(N)=O)Cc1ccc(OCc2cccc(Cl)c2)cc1 27653526 ONJQYFDDLYSQOY-UHFFFAOYSA-N 318.804 2.836 0 1 DFAF NCc1noc(-c2c3ccccc3nn2CCc2ccccc2)n1 40891526 PFTDNSUXTCAVTH-UHFFFAOYSA-N 319.368 2.788 0 1 DFAF CC(=O)OC/C=C1/C=C(c2ccc(Br)cc2)C(=O)O1 45374593 YABHRRZCEIJNDJ-SDQBBNPISA-N 323.142 2.836 0 1 DFAF FC(F)Cn1ccc(Nc2ccc([C@H]3CNCCO3)cc2)n1 149993253 JOQMWJQZABZALY-CYBMUJFWSA-N 308.332 2.553 0 1 DFAF OCCc1c(O)ccc2c1O[C@@H]1C[C@H]2Oc2cc(O)ccc21 238764408 VFQJJICIZYJQOU-HZPDHXFCSA-N 300.310 2.590 0 1 DFAF COc1cc(-c2oc3ccc(O)cc3c(=O)c2O)ccc1O 473131340 OWIZIWOEDNQOKC-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF CC(=O)O[C@@H]1C=C(C)[C@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1 299841475 ZZBZHOQMFCQILR-OTWBNINVSA-N 308.374 2.613 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncc([C@H](C)O)s1)[C@@H](C2)C3=O 587448764 CFMBIZMRLCEQTL-GMWGIVOKSA-N 317.366 2.694 0 1 DFAF Cc1ccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2n1 587034233 FGMKKNJNUONUHM-UHFFFAOYSA-N 312.398 2.747 0 1 DFAF COC[C@@H]1CCN(Cc2c[nH]nc2-c2ccc(OC)cc2F)C1 12447004 XCQACRDLJFXDJC-GFCCVEGCSA-N 319.380 2.693 0 3 DFAF CCn1c(-c2ccccc2)nc2c(N[C@H]3CCOC3)ncnc21 38237110 GBJPOTZOPSNSFN-ZDUSSCGKSA-N 309.373 2.714 0 1 DFAF Nc1ccccc1NC(=O)/C=C/CCCNC(=O)c1ccccc1 117585280 VWZAKIQOWKBIPC-WLRTZDKTSA-N 323.396 2.974 0 1 DFAF Cc1noc(NS(=O)(=O)c2cccs2)c1Br 26641864 JKEYACSIUDERBP-UHFFFAOYSA-N 323.193 2.608 0 1 DFAF CCCC[C@](O)(Cn1cncn1)[C@](C)(O)c1ccc(Cl)cc1 26008837 DSFPPUJPRUNVCI-CVEARBPZSA-N 323.824 2.761 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23CC[C@H]1[C@H]4C(=O)OC 2356549532 FQUATCWNCBPXHL-UDDICAGYSA-N 324.424 2.911 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@H]2NC(=O)N(c3ccccc3)[C@@H]21 2356687131 GCFSRBVUNCDLNH-IPYPFGDCSA-N 320.414 2.714 0 1 DFAF COc1ccc(-n2ccc3c(sc4[nH]ccc(=O)c43)c2=O)cc1 73198598 KCSXUJCNYCRMMU-UHFFFAOYSA-N 324.361 2.902 0 1 DFAF COc1ccc2c3c1O[C@@H]1C[C@@H](OC)C=C[C@]31CCN(C)C2 15250835 HPOIPOPJGBKXIR-JCKWVBRZSA-N 301.386 2.504 0 1 DFAF biogenic CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)[C@H](C)CC)[C@H]2CCC(=O)[C@@H]2C1 14930447 RKSQYDBORLFRPF-OHHDELOUSA-N 321.417 2.554 0 1 DFAF biogenic C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]21 40466413 TXYQVRGSLNGUJS-LOFBVBFDSA-N 324.424 2.998 0 1 DFAF CC(C)Nc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12 45498754 GGBKKIVDGBAYTK-UHFFFAOYSA-N 319.840 2.855 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 146152512 XXMRNPKRZRAGHO-TXEJJXNPSA-N 309.373 2.735 0 1 DFAF CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)on1 147446839 FWARWBPCFONFSB-ZDUSSCGKSA-N 321.421 2.554 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@H](O)C[C@@]43C)[C@@H]1C[C@@H](O)C2 238730887 HDWVMNMENSFFNJ-XOPAHTCXSA-N 308.462 2.722 0 1 DFAF COc1ccccc1[C@@H]1N(c2cc(C)on2)C(=O)[C@@H]2CCCN21 250972074 XDCURSUGTPVREK-BBRMVZONSA-N 313.357 2.501 0 1 DFAF Nc1ncccc1-c1cc(C(=O)NC2CCCCCC2)on1 621428648 VGNNUAPABCSBIP-UHFFFAOYSA-N 300.362 2.771 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cc(F)cc(Br)c2[nH]1 586902053 WQWATECWSYZWQA-JTQLQIEISA-N 317.158 2.516 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(-c3c(N)cccc3O)nc2c1 587250283 LXGJDCIYZGNNCC-UHFFFAOYSA-N 317.732 2.958 0 1 DFAF Cc1ccc(Cc2nc3c(O)ncnc3[nH]2)cc1C(F)(F)F 587095177 AYSGQJDFYWNLHY-UHFFFAOYSA-N 308.263 2.977 0 1 DFAF O=C1C[C@]2(CC=Cn3ncnc32)Oc2c1ccc1c2CCCC1 587525702 NINBLRLALJHWQK-SFHVURJKSA-N 307.353 2.892 0 1 DFAF C[C@H](SCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 586961517 JSKJDEBKJGAMFT-QMMMGPOBSA-N 302.359 2.759 0 1 DFAF C[C@H]1C[C@H]1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772646623 VFBZJGNTYBYHBO-PWNZVWSESA-N 324.432 2.877 0 1 DFAF CS(=O)(=O)Nc1cccc2c1CCCC[C@@H]2c1c[nH]cn1 13580232 ITBAOQCXPVCRHN-ZDUSSCGKSA-N 305.403 2.640 0 1 DFAF c1ccc(C2=Nn3ccnc3Cc3cc4c(cc32)OCO4)cc1 13647802 QCUAZEXGJRWDMG-UHFFFAOYSA-N 303.321 2.817 0 1 DFAF CCOC(=O)C(=O)C/C=C(/Sc1ccccc1)C(=O)OCC 169712674 UPPAUEJOCQHKHM-SDNWHVSQSA-N 322.382 2.748 0 1 DFAF COC(=O)C1=Cc2c([nH]c3ccccc23)[C@@H](c2cccnc2)N1 26026863 UMHKMGWCWNIWOI-MRXNPFEDSA-N 305.337 2.769 0 1 DFAF CN(C)CCNC(=O)c1cccc2c1nc(-c1ccccc1)n2C 27881919 LBOFJBMGWAOXPL-UHFFFAOYSA-N 322.412 2.532 0 1 DFAF CC(=O)N(c1nc2ccc(Cl)cc2n2cnnc12)C(C)C 26376977 ABYZDNQABUPHKQ-UHFFFAOYSA-N 303.753 2.692 0 1 DFAF N=C(N)c1ccc(Cc2ccc(-c3ccc(C(=N)N)cn3)o2)cc1 34096770 OUBOSDPIFLHWJU-UHFFFAOYSA-N 319.368 2.501 0 1 DFAF Oc1c(Cl)c(O)c(Br)c(O)c1Br 13449862 GLPOZYLCFDBMPZ-UHFFFAOYSA-N 318.348 2.982 0 1 DFAF biogenic O=C(NC1CCCCC1)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O 263590935 HXCMJZWVBAGEFX-SLBVQIDZSA-N 320.433 2.835 0 3 DFAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(Cl)cc12 653889654 ZSCUVOKFVOJKMX-AMIOVWLRSA-N 317.772 2.915 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(=O)O)c(C)[nH]1)O2 587397102 SAROVEZFGMVXBK-CQSZACIVSA-N 300.314 2.618 0 1 DFAF CC(=O)N[C@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514215 VYCYGJUCBLNMSD-ZMZPIMSZSA-N 301.386 2.814 0 1 DFAF O=C(Cc1nc2ccc(Cl)nc2[nH]1)OCc1ccccc1 587781076 DKBJLEFJLDTKDF-UHFFFAOYSA-N 301.733 2.897 0 1 DFAF O=C(CCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587954345 PRBFQTHMWJTXTC-UHFFFAOYSA-N 316.411 2.746 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1 586901549 MUNNQGIUFKMBGX-UHFFFAOYSA-N 304.327 2.947 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nc(C(C)(C)C)no1)[C@@H](C2)C3=O 587438319 NKRWQFICQGEHNP-HZMBPMFUSA-N 314.341 2.864 0 1 DFAF COc1cncc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060756 UCRVKFDNRNIPNM-UHFFFAOYSA-N 302.721 2.872 0 1 DFAF C[C@@]1(c2cc(F)c(N)c(F)c2)NCCc2c(C(=O)O)cccc21 963125807 UYRGRDIQROVDKV-KRWDZBQOSA-N 318.323 2.654 0 1 DFAF COC(=O)CCc1c(OC)cc2c(c1OC)C=CC(C)(C)O2 13484918 HNPFJHNNDJDAOU-UHFFFAOYSA-N 306.358 2.994 0 1 DFAF biogenic,in-vitro CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H](C1)[C@H]23 15935329 XSODZBLSQNXKKM-HLPPOEQASA-N 308.422 2.692 0 3 DFAF COc1ccc(Cl)c2c1CC[C@](C)(CN1CCOCC1)C2=O 169319351 HDORSKHFDRBIIQ-QGZVFWFLSA-N 323.820 2.816 0 1 DFAF C[C@H]1CNC2=[N+]1C[C@@H](C)N2CCC12CC3CC(CC(C3)C1)C2 169721166 QRTBIALKTSXXCU-PBQPPQDWSA-O 302.486 2.657 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)CSc2ncccc2C(=O)O)[C@@H]1C 4195252 FOKXVWIISHBNCQ-LOWVWBTDSA-N 322.430 2.813 0 1 DFAF CN1c2ccccc2[C@]2(O)C(=O)[C@@]1(C)[C@@H]1Cc3ccccc3[C@@H]12 66139745 OQRGYEPYQTUFPV-MCYKXBRJSA-N 305.377 2.622 0 1 DFAF Nc1nc(N)c2c(OCc3cc(F)cc(F)c3)cccc2n1 28971337 MDOZVUCGLAHVQR-UHFFFAOYSA-N 302.284 2.651 0 1 DFAF CC(=O)O[C@H](C)CCC[C@@H]1CCCC=C[C@@H](O)[C@@H](C)C(=O)O1 2356470909 HVIXFJUWWGYPPJ-LUYZLQTOSA-N 312.406 2.757 0 1 DFAF COc1ccc([C@H]2C[C@@H](O)c3c(O)cc(OC)cc3O2)cc1 2356589603 LEJOTQCXYGTEDX-HUUCEWRRSA-N 302.326 2.967 0 1 DFAF Cc1cccc([C@@H](C(=O)N2CC(c3ccncc3)C2)N(C)C)c1 72165367 HHTGBMHXDAZDMT-SFHVURJKSA-N 309.413 2.619 0 1 DFAF N#Cc1cc([N+](=O)[O-])ccc1Oc1ncn(-c2ccccc2)n1 321420106 AGXDMNAPSKYHTE-UHFFFAOYSA-N 307.269 2.839 0 1 DFAF O=C1N(c2ccc(C#Cc3cccnc3)cn2)C[C@@H]2CCCCN12 144079580 UTZDAUNSQCXFPR-KRWDZBQOSA-N 318.380 2.671 0 1 DFAF CCc1nc(C)c(C(=O)N[C@H](c2cccs2)C2CC(O)C2)o1 230569990 JJFZXTVXRQOLCW-MGULZYLOSA-N 320.414 2.849 0 1 DFAF CC(C)n1cc(C(=O)C(=O)N=c2cc[nH]cc2)c2ccccc21 653793689 SGKBTJCBRGNYOS-UHFFFAOYSA-N 307.353 2.861 0 1 DFAF N=c1[nH]c2nc([C@H]3SCCc4sccc43)nc-2c(Cl)[nH]1 587036783 NBEQTKDKMKGHPH-QMMMGPOBSA-N 323.834 2.811 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CCCNC1=O)CC2=O 587479454 CBHGXLMYTIAIHX-ACJLOTCBSA-N 317.385 2.595 0 1 DFAF CO/C(=C/N(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508786 BSMNXQLDLLHHRK-PCJMVEANSA-N 301.386 2.949 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccn(C(F)F)n1)[C@@H](C2)C3=O 587422022 MZPMVBBANSJAKQ-LKFCYVNXSA-N 306.268 2.776 0 1 DFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587195796 NKEXKWNIVNMENZ-MRVPVSSYSA-N 316.796 2.588 0 1 DFAF COC(=O)c1cnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587414726 VGKHEQCUFARACO-LLVKDONJSA-N 318.354 2.527 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(N4CCCC4)cc3)nc2n1 587559520 ZHNIILBZEKEQKB-UHFFFAOYSA-N 308.341 2.703 0 1 DFAF COC(=O)[C@H](NC(=O)c1ccc2oc(C)nc2c1)[C@@H](C)C(C)C 1772625734 MEZOOBSPQZEHAQ-ZUZCIYMTSA-N 318.373 2.700 0 1 DFAF N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1 13582873 GANQPJNYJMIHST-KRWDZBQOSA-N 311.381 2.649 0 1 DFAF CN1C(=O)CN=C(OCC(F)(F)F)c2cc(Cl)ccc21 169344221 MOGDGSNYTOIMLY-UHFFFAOYSA-N 306.671 2.642 0 1 DFAF O=C(NCc1ccc(Cl)cc1)[C@H]1CCOc2ncccc21 205617187 ZFJPYPHBQJXGNJ-ZDUSSCGKSA-N 302.761 2.918 0 1 DFAF COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2)cc1OC 1857566812 WIYQUBSMQNUMIR-PKNBQFBNSA-N 311.337 2.674 0 1 DFAF C[C@](O)(CO)c1ccc2c(c1)CC[C@@H]1[C@](C)(CO)CCC[C@@]21C 2356378400 JGNPUBAMNFDQHS-FYQPLNBISA-N 318.457 2.889 0 1 DFAF CC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 4965677 NAEJCHLIEYTODR-KGLIPLIRSA-N 309.454 2.655 0 3 DFAF CCc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)n2ccccc12 101225977 VRGYEWTUFMDEEG-HOTGVXAUSA-N 311.429 2.857 0 1 DFAF C1CC[C@H]([C@@]23C[C@@H](C[C@@H]4CCCN[C@@H]42)[C@H]2CCCN[C@@H]2C3)NC1 2356491394 JOSSASDJERAIAI-JXUVHZKSSA-N 317.521 2.665 0 1 DFAF c1cc(Cc2nnn[nH]2)cc(OCc2nc3ccccc3s2)c1 26495624 NPKJWQQLABAZLJ-UHFFFAOYSA-N 323.381 2.979 0 1 DFAF COc1ccc(C[C@]2(O)c3ccccc3C3=NCCCN32)cc1 26255835 XPYONBNHCBGSPY-IBGZPJMESA-N 308.381 2.549 0 1 DFAF CSc1ncc2c(n1)-c1ccccc1O[C@@H]2N1CCOCC1 31872224 DPRGVYVBRZNFKE-HNNXBMFYSA-N 315.398 2.589 0 1 DFAF Cc1onc(-c2ccccc2)c1C(=O)Nc1ccn2ccnc2n1 74388061 UFESDTMDNSSZOT-UHFFFAOYSA-N 319.324 2.945 0 3 DFAF Cc1cccc(N2CCn3c2nnc(-c2ccco2)c3=O)c1C 72114911 DMRSIXAHQQHZHZ-UHFFFAOYSA-N 308.341 2.667 0 1 DFAF C/C=C(\C)C(=O)O[C@@H]1c2cc(C(C)=O)ccc2O[C@@H]1C(C)(C)O 222734364 FQXIHYUDYIZZGU-ZLAMNEIASA-N 318.369 2.972 0 1 DFAF Nc1ccncc1N1CCN(c2ccc3ncsc3c2)C1=O 148316586 CQOCFSNLBFNWQI-UHFFFAOYSA-N 311.370 2.720 0 1 DFAF CC(C)O[P@@](=O)(O)[C@H](C)NC(=O)OCc1ccccc1 98208470 DRLKMEFBZYZZJV-LLVKDONJSA-N 301.279 2.869 0 3 DFAF in-vitro COc1ccc(Oc2ccc(C(=O)O)cc2C(=O)O)cc1OC 238755966 RCQOZFFMJIPBHR-UHFFFAOYSA-N 318.281 2.893 0 1 DFAF CCC(=O)NC1=NN(C(=O)CC)[C@@](C)(c2ccccc2)S1 299838429 QODYDTPCTYELNT-OAHLLOKOSA-N 305.403 2.642 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(C)ncc31)O2 587394607 IVYJQPLRWPXDKJ-GOSISDBHSA-N 309.369 2.873 0 1 DFAF CCN(/C=C(\F)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3)CC 587423302 WMTIMZKKWKFOQU-CKYDQXAASA-N 305.349 2.964 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CC=Cn3ncnc32)N1 962948933 OSEHMTLDPACNHY-KZULUSFZSA-N 305.385 2.802 0 1 DFAF O=C1NC(=O)n2c1cc1ccc(Oc3ccccc3)cc1c2=O 1772658057 PSGVSGSKXPRODC-UHFFFAOYSA-N 306.277 2.505 0 1 DFAF CC(C)NC[C@@H](O)COc1cc(Cl)nc(-c2ccccc2)n1 169342376 KIAJYWBLPKGOLX-CYBMUJFWSA-N 321.808 2.535 0 1 DFAF O=C1O[C@@H]2CCCC[C@@H]2[C@@H]2C[C@]34CCCC[C@H]3[C@@H](C(=O)O4)[C@H]12 169455540 VJVQBNQLZLZAHA-RZYCJJBJSA-N 304.386 2.840 0 1 DFAF O=C(NCc1ccc(O)cc1)[C@@H]1CCC2=Nc3ccccc3CN21 1857652010 BNFGDXCADGZDPA-KRWDZBQOSA-N 321.380 2.717 0 1 DFAF CC1(C)C[C@H](C(=O)Oc2ccccc2C(=O)O)C(C)(C)N1[O] 1857747124 XLEXDYBPCWLXCO-LLVKDONJSA-N 306.338 2.515 0 1 DFAF CC(C)(CO)CCCCNC(=O)NCCCCC(C)(C)CO 28567530 NBCDVJFRVVAORG-UHFFFAOYSA-N 316.486 2.663 0 1 DFAF CCCc1nc(NC)c2ncn(Cc3ccccc3OC)c2n1 3815866 VWFCGDYBZTUTJE-UHFFFAOYSA-N 311.389 2.877 0 1 DFAF C[C@]12CC[C@H]3[C@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 28524399 YHIZTGNLTDPUHG-OIXWSJKVSA-N 322.445 2.656 0 1 DFAF CC(=O)Oc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1 26500861 SQBOOCYVYLXNLK-VQIMIIECSA-N 321.332 2.842 0 1 DFAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1cc2ccccc2o1 28009223 NCARHTGHSCRHEZ-SFHVURJKSA-N 322.364 2.926 0 1 DFAF CC1(C)OC(C)(C)c2c1nnc(-c1cccc(Cl)c1)[n+]2[O-] 27552177 FZBZCHXAPDYYIM-UHFFFAOYSA-N 305.765 2.931 0 1 DFAF COc1ccc(-c2nc3nc(C)c4c(n3n2)N(C(C)C)CC4)cc1 28008196 XCYGHKLXTNTRKG-UHFFFAOYSA-N 323.400 2.879 0 1 DFAF COCCNC(=O)[C@]1(C)CCCN(Cc2cc(C)ccc2C)C1 61897838 ORDZWPWAMFPTOA-LJQANCHMSA-N 318.461 2.668 0 3 DFAF COc1cc(O)c2c(c1OC)O[C@H](c1ccc(O)cc1)CC2=O 14728463 VJRWCHHZKGQZJW-ZDUSSCGKSA-N 316.309 2.822 0 1 DFAF biogenic Cc1c(O)c(C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 14727448 PBKNXLAEBYZQIM-UHFFFAOYSA-N 314.293 2.899 0 1 DFAF biogenic N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F 43015061 SROZANLOASIWRK-RNCFNFMXSA-N 318.302 2.516 0 1 DFAF C[Si](C)(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 195994973 MBRNCSRTKHAGGB-CQSZACIVSA-N 311.408 2.782 0 1 DFAF C[C@H]1OC[C@@H]2[C@@H](Cc3nccc4c5ccccc5n2c34)[C@H]1CO 85899062 GOBNRIRBGBIAHL-WHTWZSQMSA-N 308.381 2.930 0 1 DFAF CCNC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1 149973377 DKSPTOGWVCYBTE-BACDZXNISA-N 301.434 2.762 0 1 DFAF CC(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccc1O 653831288 CUZAQHZPASJWLV-MRXNPFEDSA-N 310.353 2.699 0 1 DFAF Fc1cc(C(F)(F)F)c2[nH]c(C[C@H]3COCCO3)nc2c1 586909875 JVWOLZAJDZQFRO-QMMMGPOBSA-N 304.243 2.679 0 1 DFAF CCC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440967 CDFWDKYSJHZCPL-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN(C)[C@H]4CCC[C@H]41)[C@@H](C2)C3=O 587436242 OWCNBOSIJMIMNB-QZNHQWIBSA-N 313.397 2.686 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc[nH]1 587591482 VRNYHMRJSXWLGU-YOEHRIQHSA-N 308.293 2.818 0 1 DFAF COc1cc(OC)c2[nH]c(C(C)(C)SCC(=O)O)nc2c1 586958345 BOONSGYPIYFXSR-UHFFFAOYSA-N 310.375 2.633 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cccnc1OC)[C@@H](C2)C3=O 587435168 DIHDITSLVBANMN-SCLBCKFNSA-N 311.337 2.762 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@]21CCN(Cc2ccccc2)C1 963119777 IFLUFZNDMRUEEI-HXUWFJFHSA-N 322.408 2.632 0 1 DFAF C[C@@H](CCc1ccccc1)NC(=O)Cn1cc2c(n1)CCCC2 5147366 PJSZCXNABUEBSP-HNNXBMFYSA-N 311.429 2.899 0 1 DFAF NCc1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1 169306630 TVXUULJQMHPACN-UHFFFAOYSA-N 301.353 2.917 0 1 DFAF CN1[C@H]2CC[C@@H](OC(=O)c3cc(=O)c4ccccc4o3)[C@H]1CC2 169312453 TVDBTMAYKPTBJX-AXAPSJFSSA-N 313.353 2.575 0 1 DFAF CCSCCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1ccccc1 169686752 ZOOFTBYQJWKLNI-UONOGXRCSA-N 320.414 2.824 0 1 DFAF Cc1noc(C)c1-c1nc(N2CCN(C)CC2)c2ccccc2n1 4265756 IVLIRMALWOWNQY-UHFFFAOYSA-N 323.400 2.653 0 1 DFAF O=c1[nH]c2cnc(Nc3ccccc3)nc2n1-c1ccccc1 29042839 ONQKVDFNTDPHKI-UHFFFAOYSA-N 303.325 2.852 0 1 DFAF COc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1 103956981 WCWOFGCDGLQLBB-UHFFFAOYSA-N 318.270 2.686 0 1 DFAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)c(F)c2)CC1 61926613 CFIXPFPBOPIAQM-ZDUSSCGKSA-N 307.365 2.940 0 3 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 62233604 IBZYPBGPOGJMBF-SEHUJUFYSA-N 323.433 2.944 0 1 DFAF endogenous,in-man Cc1ncc(C)n2nc(CCc3nc(-c4ccoc4)cn3C)nc12 117845373 CPKGULOUTBZVIN-UHFFFAOYSA-N 322.372 2.520 0 1 DFAF Cc1ccc2[nH]c(-c3ccccc3)nc2c1C(=O)NCCN(C)C 27887845 SDNPACQXYCCCFT-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF CN1CCN(c2nc(N)nc3cc(-c4ccccc4)ccc23)CC1 73220159 NGNHOAAALNOASV-UHFFFAOYSA-N 319.412 2.631 0 1 DFAF CCOC(=O)c1cccn1Cc1cc(OC)c(OC)c(OC)c1 45255694 PCZURIBOXRLLKK-UHFFFAOYSA-N 319.357 2.739 0 1 DFAF CN(CC(=O)O)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085679 KPCFAFVJQOXMLO-UHFFFAOYSA-N 310.309 2.651 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)nn1 49037665 QFTDXJSULDICOM-GJZGRUSLSA-N 305.385 2.518 0 1 DFAF CNc1nc(C)c2cc(-c3cn[nH]c3)c(=O)n(C3CCCC3)c2n1 141350827 DRILCGBIMBLMGO-UHFFFAOYSA-N 324.388 2.647 0 1 DFAF C1=C2CCCN3[C@H]4CCC[C@@H](N4)[C@@]4(C[C@H]1[C@H]1CCCCN1C4)[C@@H]23 238733842 KNWAHXHMMOLUAW-BIEDPOGDSA-N 313.489 2.733 0 1 DFAF c1cncc(CN2C[C@H]3CCC[C@@H](CNc4cnccn4)[C@H]3C2)c1 96249028 XYYDCUWDXWIJQL-RCCFBDPRSA-N 323.444 2.832 0 1 DFAF CN1C2=N[C@@H]3C=CC=C[C@@H]3C2=C(N2CCOCC2)c2ccccc21 98083501 PVWHKOLLFFTOPH-GOEBONIOSA-N 319.408 2.703 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@@H]2O 254045304 GUGSXATYPSGVAY-YPQZYRTGSA-N 306.446 2.642 0 3 DFAF O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ccncn1 299858089 QFYDIYAWBVQTBL-UHFFFAOYSA-N 303.321 2.964 0 1 DFAF COc1cc(-c2oc3cccc(O)c3c(=O)c2OC)ccc1O 473128606 CRZYYNHQLSPRBB-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cnc(Cl)[nH]c-3n2)cc1 587938328 UZKSEJCCOKLHDO-PELKAZGASA-N 318.764 2.804 0 1 DFAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1N 587136584 GWHIVNFQCSHLOL-UHFFFAOYSA-N 314.320 2.695 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)ncc2[nH]1 587095125 YFAHAZZCJQAHJQ-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H]1OC1CCC1)[C@@H](C2)C3=O 587440906 DFKDRUAVMPIDGY-YEWWUXTCSA-N 300.354 2.913 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn4c(F)cccc4n1)[C@@H](C2)C3=O 587427689 KOARDIILVJIMIH-VOJFVSQTSA-N 324.311 2.971 0 1 DFAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CN5CCC5)CC4)c23)[nH]1 1772631183 LLLVLSAIMOMGRB-JOCQHMNTSA-N 310.405 2.585 0 1 DFAF Cc1cccc(-c2nc(C(=O)N3CCOCC3)cs2)c1C 1772615784 XYCQWEVLFNHMMI-UHFFFAOYSA-N 302.399 2.899 0 1 DFAF Cc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1 13126899 MVWSXJJECZQIRA-UHFFFAOYSA-N 302.271 2.986 0 1 DFAF Cc1nc(=O)c2cc(NC(=O)c3cc(F)cc(F)c3)ccc2[nH]1 201452358 BBDXVVVIBMEBLJ-UHFFFAOYSA-N 315.279 2.762 0 3 DFAF CC(C)(O)c1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 22939723 BPZXOJUWYYKDHB-LJQANCHMSA-N 310.441 2.909 0 1 DFAF CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccccc1 26750 POYBMJBHEKRYOT-OAHLLOKOSA-N 308.399 2.643 0 1 DFAF CC=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@H](O)[C@@H]12 2356353663 RSRIAINFSJYBOA-WGJNUXFISA-N 306.402 2.951 0 1 DFAF CC(C)CC(=O)N[C@@H](C)[C@H](c1cccs1)N1CCOCC1 23180840 PDKRAWNBODSPNG-XJKSGUPXSA-N 310.463 2.672 0 3 DFAF COc1ccc(N2N[C@@H]3C(=CNC4=C3CCCCC4)C2=O)cc1 100100798 LMXQPYLBRMRVKW-KRWDZBQOSA-N 311.385 2.620 0 1 DFAF CCCCn1c(=O)c2c3nc[nH]c3ccc2n(CCCC)c1=O 26379184 VHDGDFPUYYPVSS-UHFFFAOYSA-N 314.389 2.640 0 1 DFAF O=C(Nc1ccc(Cl)cc1)c1csc(COCCO)n1 61898331 RDQFUZFXTJBQCL-UHFFFAOYSA-N 312.778 2.558 0 3 DFAF COc1cc(C(=COC(C)=O)COC(=O)C(C)C)c(O)cc1C 2356482331 KIPMKPHFGQCZGE-UHFFFAOYSA-N 322.357 2.812 0 1 DFAF Cc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1 36380825 DABZVFFEQTUYGV-UHFFFAOYSA-N 301.415 2.820 0 3 DFAF COc1cccc(-c2nc(CN3C[C@H](C)O[C@@H](C)C3)co2)c1 72184747 VARGKDFNYOMIET-STQMWFEESA-N 302.374 2.959 0 1 DFAF Cc1ncc(C)n2nc(CCc3c[nH]c(-c4ccco4)n3)nc12 72315159 TUOGYXOOJSYGHG-UHFFFAOYSA-N 308.345 2.509 0 1 DFAF C[C@H]1CN2CCCC[C@@H]2CN1C(=O)c1ccc2ncsc2c1 84670022 HGKKZTHTFQADHA-GXTWGEPZSA-N 315.442 2.995 0 1 DFAF CC1(C)CC(=O)N(c2ccc(C#Cc3cncc(F)c3)cn2)C1 144703732 WCSCMCRCRMPYSU-UHFFFAOYSA-N 309.344 2.778 0 1 DFAF COc1ccc(Cc2nc3c(-c4cn[nH]c4)cccn3n2)cc1 96169565 GQTOBSLIOYBCAE-UHFFFAOYSA-N 305.341 2.719 0 1 DFAF C1CCN2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@H]3N6)[C@H]54)[C@H]2C1 95914186 MRLGBUWOAFGOBH-GNKITCRMSA-N 315.505 2.813 0 1 DFAF biogenic,in-vitro C[C@@]1(c2cc(CO)on2)CC(=O)c2ccc3c(c2O1)CCCC3 587523899 IHKVDVQWQZDLLZ-SFHVURJKSA-N 313.353 2.926 0 1 DFAF Cc1cnc(Cl)c2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc12 587249728 LKRLECQBXUTNGH-UHFFFAOYSA-N 316.748 2.796 0 1 DFAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CC(=O)C[C@@H](C(=O)O)C2 963229045 MVXGLPTYFYTEAW-ZXYWRSMDSA-N 315.413 2.992 0 1 DFAF COC(=O)C(=O)C[C@@]1(CC(C)C)NCCc2ccc(F)c(C)c21 962297761 LBYFCQYORGPHFR-GOSISDBHSA-N 321.392 2.653 0 1 DFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@@H]3C=C[C@H]2C3)N1 963226208 KQRXFSQAQPTENY-GTHVPZFQSA-N 306.365 2.625 0 1 DFAF C/C(=C\CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)O 169315494 JYEPPJBTYGISDX-VPESTFAWSA-N 315.413 2.947 0 1 DFAF CC1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1 1857583365 BFQZNHFZFFEVSK-UHFFFAOYSA-N 316.445 2.816 0 1 DFAF CCOC(=O)CN1N=C(c2ccc(Cl)s2)CSC1=O 4568430 FGVRWGROXFUEHE-UHFFFAOYSA-N 318.807 2.838 0 3 DFAF CN1C(=O)c2c(c3cccn3c3c2cnn3-c2ccccc2)C1=O 103254132 UIFLYSRZMXONSM-UHFFFAOYSA-N 316.320 2.504 0 1 DFAF C=C(Br)C(=O)Nc1ccc2c(c1)cc(C(=O)O)n2C 28530545 WWHWXJCDIQIUGD-UHFFFAOYSA-N 323.146 2.724 0 1 DFAF N[C@H](Cc1ccccc1)[P@](=O)(O)[C@@H](O)CCc1ccccc1 28702365 TUGOEDNATBNTQN-DLBZAZTESA-N 319.341 2.736 0 1 DFAF O=C(C[C@@H](CO)COCc1ccccc1)NCc1ccccc1 26385628 CZLLLMLTORBISS-SFHVURJKSA-N 313.397 2.518 0 1 DFAF CCNC(=O)Nc1sc(-c2ccccc2)c(C)c1C(N)=O 45246031 MLJUWVXDONHKLJ-UHFFFAOYSA-N 303.387 2.964 0 1 DFAF Nc1nc(N)c2c(ccc3c2ccn3CCC[C@H]2CCCNC2)n1 45301394 NSIGRVOOIVPVGE-GFCCVEGCSA-N 324.432 2.529 0 1 DFAF O=C1O/C(=C\c2ccc(O)cc2O)C(O)=C1c1ccc(O)cc1 238747017 DQRCGWGRLNVJTL-AUWJEWJLSA-N 312.277 2.670 0 1 DFAF NS(=O)(=O)c1cccc(-c2n[nH]c3cccc(Cl)c23)c1 299831691 QIUJMMONQHIQQM-UHFFFAOYSA-N 307.762 2.531 0 1 DFAF C[C@@H](Cc1nc2cc(F)cc(Br)c2[nH]1)N(C)C 587191077 KNODMVAEEAJAIN-ZETCQYMHSA-N 300.175 2.957 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4c1OCO4)[C@@H](C2)C3=O 587454764 XSDPZNCRBMJSLI-SJCJKPOMSA-N 310.305 2.913 0 1 DFAF CCOC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1C)CC4 587213305 YZESZECZTIQDAK-QGHHPUGFSA-N 309.365 2.741 0 1 DFAF NC(=O)c1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587781539 WOXGOGDIGVWFAU-YVMONPNESA-N 307.353 2.892 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn[nH]c1 587593259 INOBTZVMNDFMEQ-PBHICJAKSA-N 308.293 2.818 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ncccc3C(F)(F)F)nc12 587108352 JGNNLZIJABUZRC-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2C1=O 957820249 SNEWRRBBMPXOCB-RHSMWYFYSA-N 324.332 2.873 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cc(Br)ncc1F)NCC2 963353819 UHPQJVDJEKLGFI-CQSZACIVSA-N 323.165 2.924 0 1 DFAF CC(C)CC(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 14617016 ZNTRFYBQZJQJRD-SIFUEBAJSA-N 300.402 2.811 0 1 DFAF O=C1c2ccccc2C2=NC(=S)N[C@H](c3cccc(O)c3)[C@H]12 169726060 OAQVNUORXNXHMY-UONOGXRCSA-N 308.362 2.623 0 1 DFAF C[C@H]1CC[C@@H](Oc2ccnc3sc(C(N)=O)c(N)c23)CC1 1857615148 BVRFCPAZFDRJQR-DTORHVGOSA-N 305.403 2.935 0 1 DFAF COc1ccc2c(c1)C[C@@]1(O)COc3cc(OC)ccc3[C@H]1O2 1647797 BJCCHFFELWOPID-QZTJIDSGSA-N 314.337 2.504 0 1 DFAF O=c1oc2c(c3ccccc13)C1=NCCc3cc4c(c-2c31)OCO4 2356383877 BTDDDGXVAJEZCI-UHFFFAOYSA-N 317.300 2.896 0 1 DFAF COCCNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)CC1 61905744 ORRPOCIPDXFBNV-HNNXBMFYSA-N 324.852 2.705 0 3 DFAF CC(=CCC[C@@]1(CO)[C@H]2C(CO)=CC[C@H]3[C@@H](C)CC[C@@H]1[C@@H]32)CO 2356610321 XWUIGIQNNFPWFK-SPBYYHCPSA-N 320.473 2.915 0 1 DFAF N[C@H]1CCCC[C@@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 63298163 XPHWIERLJBFPFV-ZFWWWQNUSA-N 308.389 2.702 0 1 DFAF CCOC(=O)c1cncn1[C@H]1c2ccccc2C(=O)OC1(C)C 43175538 RIKRXYKHWAQYAY-AWEZNQCLSA-N 314.341 2.598 0 1 DFAF COc1ccc(O)c2c1[C@H](O)C[C@@H](CC(=O)CC(C)C)C2=O 137986558 NRWWSTRLOCHGLL-ZWNOBZJWSA-N 306.358 2.642 0 1 DFAF O=C1NC(=O)[C@@H](c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1 84708425 ULLMPWRVQAIRRY-OAHLLOKOSA-N 320.304 2.503 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1cc(O)ccc1O)CC2=O 238747502 BQHQTLWPZPPPKG-AWEZNQCLSA-N 302.282 2.519 0 1 DFAF O=C(Cc1ccccc1Cl)N[C@H]1CCOc2ncccc21 146666291 OKQSAKDWORMNCI-AWEZNQCLSA-N 302.761 2.918 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nccn1C 587867821 CGMBHASLSKCJFI-UHFFFAOYSA-N 323.278 2.695 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc[nH]1 587591471 VRNYHMRJSXWLGU-PBHICJAKSA-N 308.293 2.818 0 1 DFAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587162786 LOCULLSGDWSDCU-KGLIPLIRSA-N 320.331 2.949 0 1 DFAF COc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cn1 587052634 ZBZKFKIGSOXVPK-SNVBAGLBSA-N 318.764 2.568 0 1 DFAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)c[nH]c1Br 587366244 LSPSRQVTKXJZFQ-UHFFFAOYSA-N 321.134 2.502 0 1 DFAF Cc1cnc(Cl)c2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc12 587248759 DBOMTOADLUOJSA-UHFFFAOYSA-N 302.721 2.867 0 1 DFAF CNC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655945 IXXCAZOGNZNGIL-UHFFFAOYSA-N 315.279 2.529 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C(C)(C)C)nn1)O2 587392954 YEMVBVBKVIOFCM-CQSZACIVSA-N 300.362 2.630 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccncn1 587586237 JMTORDDNHBLBRR-CRAIPNDOSA-N 320.304 2.885 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C2CC2)N1 587825967 IUIWBLBFZIIGAI-RTHLEPHNSA-N 314.198 2.720 0 1 DFAF O=C(NC1CCCC1)[C@H]1Cc2c(sc3ccccc23)CN1 13833783 MSKVXYDSGPEPFS-CQSZACIVSA-N 300.427 2.974 0 1 DFAF NC1=N[C@@H](c2ccc(Br)cc2C(F)(F)F)CO1 169698874 XMELFJRPXIQHLM-MRVPVSSYSA-N 309.085 2.854 0 1 DFAF Cc1cc(-c2ccc(S(=O)(=O)NC(C)(C)C)s2)on1 7005491 HBJVDWXODCWIQB-UHFFFAOYSA-N 300.405 2.788 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccncc1 100030639 AOAYLNCMHQMYSU-FQZGENGWSA-N 302.330 2.503 0 1 DFAF Cc1cccc([C@H](C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1 100081571 TURNIBWUQGWPMB-LBPRGKRZSA-N 307.353 2.903 0 1 DFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]2[C@@H](C5)N3[C@H]1O 2356647854 ISOYOLNBQRJHFB-SHZVHYSFSA-N 310.441 2.584 0 1 DFAF Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@@H]1CNC(N)=O 1911581759 AUMPJBBUBBSASW-CQSZACIVSA-N 314.433 2.808 0 1 DFAF CCCOCCCNC(=S)Nc1cccc(C(=O)OCC)c1 33923045 ODNHJGQARKDJIT-UHFFFAOYSA-N 324.446 2.966 0 1 DFAF O=S(=O)(/C=C\c1nc2cccc(O)c2[nH]1)c1ccccc1 586923968 BZKHZVXPVKNULR-KTKRTIGZSA-N 300.339 2.713 0 1 DFAF CCN1CC[C@]2(C[C@H]1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438098 MYZFKWLMBFAJDI-YRILPIOLSA-N 301.386 2.686 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@H]2O 587606707 FKEMRQJTSUIQEV-RVKKMQEKSA-N 312.321 2.637 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=N)N)cc1)O2 587392385 YQWFDNPSCDHIHM-GOSISDBHSA-N 324.384 2.763 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)O)N1 587827050 MZROXOLGHIOBKI-RBDZCENOSA-N 302.187 2.718 0 1 DFAF N=C(N)c1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1 587072578 SCRNNKDLZUKIAL-UHFFFAOYSA-N 312.760 2.926 0 1 DFAF COc1cc2c(cc1-c1nc3c[nH]n(C(C)C)c-3n1)OCO2 142693287 QWDYKUPQOJBGEG-UHFFFAOYSA-N 300.318 2.696 0 1 DFAF CS(=O)(=O)N=c1cc[nH]cc1-c1ccccc1C(F)(F)F 1772647220 QOBZFJAMXREUBZ-UHFFFAOYSA-N 316.304 2.561 0 1 DFAF COP(=O)(C[P@@](=O)(CC/C=C(\C)CO)OC)OC 1772656768 WBDWLPBTZIYMRG-DKISHCGFSA-N 300.228 2.683 0 1 DFAF COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)NC(=O)C[C@H]12 5845458 SAASRGGXVBMYBA-MKSNKDDYSA-N 313.397 2.804 0 1 DFAF C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccnc2)o1 905509 HSFIYRMSYZCNKE-LLVKDONJSA-N 318.402 2.625 0 3 DFAF CC(C)(C)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1 6809504 IAILNENDGXBAOK-GJZGRUSLSA-N 310.463 2.664 0 1 DFAF CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12 63539951 SELXDFVNFMEQCP-UHFFFAOYSA-N 311.389 2.538 0 1 DFAF Fc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12 29047619 MYTFOQDJGMLDRY-UHFFFAOYSA-N 323.375 2.870 0 1 DFAF CC[C@H]1CCCCN1c1ncnc2[nH]c3ccc(C(N)=O)cc3c12 34052994 YBKADQRCNMBHRZ-LBPRGKRZSA-N 323.400 2.979 0 1 DFAF CCN(CC)C(=O)C[C@]1(C)N=C(c2ccccc2Cl)N(C)O1 74373950 GIUSHZVJXGBEFI-MRXNPFEDSA-N 323.824 2.938 0 3 DFAF CC1(C)CCCN(CC(=O)Nc2nc3c(s2)C(=O)CCC3)C1 73198132 NEGKZCWPPUOWJE-UHFFFAOYSA-N 321.446 2.723 0 1 DFAF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)S1 45368543 NYKLJRNMFGRTPG-CQSZACIVSA-N 311.362 2.812 0 1 DFAF COc1ccc(Oc2cc(NC[C@@H]3CCCO3)ncn2)cc1 82067812 OUEFXDWUDPHNRC-AWEZNQCLSA-N 301.346 2.868 0 1 DFAF O=C(c1ccc(O)cc1)c1cc(O)c(Br)cc1O 261079108 BJFUJOFCLNTRSX-UHFFFAOYSA-N 309.115 2.797 0 1 DFAF Cc1nonc1[N+](=O)Nc1nc(Cl)c(Cl)nc1Cl 621477851 QGCRLPAKYFRMQG-UHFFFAOYSA-N 310.508 2.566 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN(C)[C@@H]4CCC[C@@H]41)[C@@H](C2)C3=O 587436244 OWCNBOSIJMIMNB-ZTENYAIWSA-N 313.397 2.686 0 1 DFAF O=C(Cc1nc2ccc(C(=O)O)cc2[nH]1)OCc1ccccc1 587782237 JUTXTDMMHRDSLM-UHFFFAOYSA-N 310.309 2.547 0 1 DFAF COC(=O)[C@H]1CCCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440888 BPZLVMDZXUAAOF-SNUQEOBHSA-N 316.353 2.545 0 1 DFAF CO[C@H](c1cncs1)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587413838 PUJWMJMBTHOWPB-DOMZBBRYSA-N 304.371 2.755 0 1 DFAF COc1cccc(-c2cnnc(NCc3nc(C)cc(C)n3)n2)c1 12477625 QNYVDFFJFNJLFD-UHFFFAOYSA-N 322.372 2.566 0 1 DFAF O=C1c2cc3c(cc2N[C@]1(O)c1ccc(Cl)cc1)OCO3 169326348 QTKYGXKQJDWPRP-HNNXBMFYSA-N 303.701 2.522 0 1 DFAF Cc1cc(=O)n2[nH]c(SCc3cccc(Cl)c3)nc2n1 169728251 ZUPSCXXPAQXDAQ-UHFFFAOYSA-N 306.778 2.672 0 1 DFAF CO[C@H](C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1 1857553560 NOJXJFRXOZTARD-LLVKDONJSA-N 321.402 2.821 0 1 DFAF Cc1ccc(C)n1-n1c(Cc2ccc(Cl)cc2)n[nH]c1=O 1649677 UVZYZMKVYKVBFU-UHFFFAOYSA-N 302.765 2.545 0 1 DFAF CCc1c(Oc2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O 6424891 YHOYZBOLGRMWLY-UHFFFAOYSA-N 314.385 2.918 0 1 DFAF COc1ccc(C(=O)c2ccc(O)c([C@H](C)C(=O)O)c2)cc1 29395528 KZSULQYBUONTTK-JTQLQIEISA-N 300.310 2.820 0 1 DFAF Cc1cc([C@H](c2ccccc2F)N2CCN(C)CC2)sn1 28254014 AAXWFCAYPVEEGD-INIZCTEOSA-N 305.422 2.927 0 1 DFAF N[C@@H](c1ccc(F)c(F)c1)c1nc(-c2cncnc2)cs1 61925719 OTJQKIYCNTYXLO-ZDUSSCGKSA-N 304.325 2.926 0 3 DFAF CC(=O)O[C@H]1CC2=CCC[C@@](C)(OC2=O)[C@H](O)CC(C)(C)C1 2356754234 PDWBJDXKOHWKOI-JJRVBVJISA-N 310.390 2.511 0 1 DFAF O=c1c(OP(=O)(O)O)c(-c2ccccc2)oc2ccccc12 36487240 QVSBNFKSNCGVBR-UHFFFAOYSA-N 318.221 2.932 0 1 DFAF N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F 34809220 SOSYXEPELJIJHZ-RNCFNFMXSA-N 318.302 2.516 0 1 DFAF in-vivo O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)C(F)(F)F 40934261 VBEAIKGZKGLSLL-YVLHZVERSA-N 321.711 2.636 0 1 DFAF Cc1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1 84652759 KLGBTQPQPRNKNG-UHFFFAOYSA-N 316.357 2.557 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@@H]3C[C@@H]1[C@@H](O)[C@H](C3)C2 195381996 KOZSZPHYRMXVGE-FFJASVGVSA-N 304.361 2.965 0 1 DFAF O[C@H](c1ccccn1)[C@]1(c2ccnc(C(F)(F)F)c2)C[C@@H](O)C1 144554844 KRWGRNQLANSJKG-KCPJHIHWSA-N 324.302 2.622 0 1 DFAF CCc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1 149984499 YKKKVDGXUQTLON-OAHLLOKOSA-N 302.353 2.583 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCc1cccc(Cl)c1 261095443 FGWZQVYETWFODL-XNMHZHPBSA-N 313.828 2.643 0 1 DFAF CC(C)Cc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1 618009808 KATXFIZSAWLXEY-UHFFFAOYSA-N 309.373 2.991 0 1 DFAF CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCCC3)cc21 653861824 UAZAGRKNDICJNC-UHFFFAOYSA-N 302.349 2.963 0 1 DFAF CCOC(=O)Cc1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587251125 ZMSQAHOTEARZQK-UHFFFAOYSA-N 311.341 2.623 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(c1)OCCO4)[C@@H](C2)C3=O 587452229 JXXWZHVNMKHKGY-DJJJIMSYSA-N 324.332 2.955 0 1 DFAF CCOc1n[nH]c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1Cl 587064562 COGMGSANPLZBRG-UHFFFAOYSA-N 324.699 2.842 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc[nH]2)N1 587792038 OAPDGSMEORFILR-JMCQJSRRSA-N 310.170 2.935 0 1 DFAF C[C@H]1CCO[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C1 586916652 BRHNRFBKURWASN-GUYCJALGSA-N 315.417 2.883 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(C)nccc3[nH]1)C2 587246560 HHRBKBRVPDHRFW-GOSISDBHSA-N 308.385 2.618 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3oc(N)nc3c1)O2 587391030 RJPNDEMEXVPDGA-OAHLLOKOSA-N 309.325 3.007 0 1 DFAF CC[C@@H]1OCCC[C@@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586914521 WFASQSBCMGQPND-CBAPKCEASA-N 300.284 2.996 0 1 DFAF N=C(N)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587088111 IWQXDORPFUKATP-SECBINFHSA-N 305.332 2.597 0 1 DFAF COc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1OC 587140411 KIBUDAIHWMRXKG-UHFFFAOYSA-N 302.305 2.879 0 1 DFAF O=C1OC(c2ccccc2)=N[C@]12C[C@@H]2c1ccc([N+](=O)[O-])cc1 205932486 IQKIJGLYCRZSBZ-PBHICJAKSA-N 308.293 2.825 0 1 DFAF CC(C)NCCCCNCCCCNCCCCNC(C)C 13604283 NASFGXFQFZHDRP-UHFFFAOYSA-N 314.562 2.502 0 1 DFAF COc1cc(CCN)cc(OC)c1OCCc1ccccc1 2585997 FKXBCTFKCKEDNI-UHFFFAOYSA-N 301.386 2.827 0 1 DFAF in-vivo COc1cccc(F)c1[C@@H]1SCC(=O)N1c1nccc(C)n1 3626426 MYZMZBJUFMADMF-AWEZNQCLSA-N 319.361 2.711 0 1 DFAF O=C(Nc1ccc([C@@H]2CNC[C@H]2O)cc1)c1ccc(Cl)cc1 117716642 KJUMFGHKFBIFOX-JKSUJKDBSA-N 316.788 2.640 0 1 DFAF COc1cc(CNC(=O)CCCCC=C[C@H](C)CO)ccc1O 2356673727 OCVIWAFGWPJVGZ-AWEZNQCLSA-N 321.417 2.762 0 1 DFAF O=C(c1cccnc1SCc1ccccc1)N1CC[C@@H](O)C1 39263333 WZZDIJAKUOGJOT-CQSZACIVSA-N 314.410 2.581 0 1 DFAF Fc1c(F)c(F)c(C[N+]2=CN3CCCC[C@H]3C2)c(F)c1F 72104758 ZHOCFTQVQRUBGD-QMMMGPOBSA-N 305.270 2.791 0 1 DFAF COc1ccc([C@@H]2COc3c(ccc(O)c3OC)C2)c(O)c1 6484008 DYUNBGBLBGUEBC-NSHDSACASA-N 302.326 2.834 0 1 DFAF biogenic CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccon1 1911581583 LDKIGTZKRQBWGZ-HNNXBMFYSA-N 324.340 2.855 0 1 DFAF Cc1cnc(N2CCC(N3CCCC3)CC2)nc1NC(C)C 82203056 BIILWTILUGUWMO-UHFFFAOYSA-N 303.454 2.670 0 1 DFAF CC1(C)CC(=O)[C@@H]2C(=NC(=S)N[C@H]2c2cccc(O)c2)C1 141093552 JZSJFUOOGSSKHR-KBPBESRZSA-N 302.399 2.768 0 1 DFAF CCOC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3c(ccn3C)c1)N2 253637049 BJTGUIKOBLWLCF-LISAXSMJSA-N 312.413 2.966 0 1 DFAF O[C@H]1CC[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 586899466 OWBWNYCEWHNGAD-OLQVQODUSA-N 320.702 2.995 0 1 DFAF CCOC(=O)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587799921 VANKAKNSTHVZGF-MADCSZMMSA-N 316.170 2.727 0 1 DFAF C[C@@]1([C@H]2CCCNC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523198 HETVFARZCQTTNO-KXBFYZLASA-N 313.397 2.816 0 1 DFAF Clc1c(Br)cnc2[nH]c([C@H]3CCOC3)nc12 586911284 GJPXNHXWGMYBDL-YFKPBYRVSA-N 302.559 2.878 0 1 DFAF CCOCc1ccc(-c2nc3nccc(C(=O)OC)c3[nH]2)o1 586902164 BOTRBMIIYVQOHY-UHFFFAOYSA-N 301.302 2.541 0 1 DFAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(O)nc(S)nc2[nH]1 587167864 AFOGIVDVYOQBOC-ZCFIWIBFSA-N 306.322 2.626 0 1 DFAF NC(=O)c1cccc2nc(CNc3ccccc3Cl)[nH]c12 587061738 JDHNCGXSPNFGTK-UHFFFAOYSA-N 300.749 2.927 0 1 DFAF O=S(=O)(O)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587149211 ICDQRYFXAGJJRR-UHFFFAOYSA-N 320.345 2.734 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586903936 RDQAPSFCEMGZJQ-YOEHRIQHSA-N 321.380 2.834 0 1 DFAF CCCc1sc(N)nc1-c1nc2cccc(C(=O)O)c2[nH]1 587013701 XGSSTJLHROAAQD-UHFFFAOYSA-N 302.359 2.919 0 1 DFAF COc1cc(Cc2cnc(N)nc2N)c(C(C)(C)C)cc1OC 13984247 CGQOAPADKHJRND-UHFFFAOYSA-N 316.405 2.547 0 1 DFAF COc1cccc2c1-c1c3c(cc4c1[C@H](C2)N(C=O)CC4)OCO3 14683251 XQPDUALKHKBXCH-ZDUSSCGKSA-N 323.348 2.703 0 1 DFAF biogenic O=C(NC1CCCCC1)OCc1ncn(Cc2ccccc2)n1 1857762373 JDGGILAKZSSECR-UHFFFAOYSA-N 314.389 2.885 0 1 DFAF C[C@@H](Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCCO 6442564 VIVQJKYJHQTTAY-CQSZACIVSA-N 321.417 2.522 0 1 DFAF O=c1[nH]c2cc(Cl)ccc2c(O)c(-c2ccsc2)c1=O 26840546 YTMLTYDEDOWMFT-UHFFFAOYSA-N 305.742 2.976 0 1 DFAF CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)no1 26389161 ZWRHVYRURCYQDF-UHFFFAOYSA-N 323.356 2.631 0 1 DFAF O=C1NC(=O)[C@H](Cc2ccc(OC[C@@H]3CCCCO3)cc2)S1 26506443 PNXBPHZGQDYIDP-KBPBESRZSA-N 321.398 2.529 0 1 DFAF CCn1ccc(=O)n2nc(-c3ccccc3)c(Br)c12 29463490 XXWFJZMAAZLJNU-UHFFFAOYSA-N 318.174 2.945 0 1 DFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3CCC[C@@H]3[C@H]2[C@H]1C 2356673585 QOGDMMIESMJKJI-FMKGYKFTSA-N 319.401 2.585 0 1 DFAF CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1 72141364 GMZPKGMWIYKNFL-GOSISDBHSA-N 324.428 2.571 0 1 DFAF CC1(C)Oc2cc(OC(=O)c3ccc(O)cc3)ccc2C[C@@H]1O 72170979 IVVPPZNDMGSKAD-INIZCTEOSA-N 314.337 2.686 0 1 DFAF Cc1ccccc1C(=O)N1C[C@H]2C(c3ccccc3)=NO[C@H]2C1 74378544 TVJAHCSBZANSAX-SJORKVTESA-N 306.365 2.870 0 3 DFAF CC(C)c1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C)C2=O 72409472 ZLOIKFMCPVGKFB-UONOGXRCSA-N 315.417 2.895 0 1 DFAF CCCC[C@H](N)[P@](=O)(O)C(=S)NCc1ccccc1 49087639 IQUXKPSATBTBJO-GFCCVEGCSA-N 300.364 2.807 0 1 DFAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=S)N1CCSC1 49049866 KYZRUJHTCAYTCM-JTQLQIEISA-N 304.481 2.869 0 1 DFAF COC(=O)Cn1nc(-c2cccc(N(C)C)c2)c2ccccc21 95755535 IMJFBDCFLQWUTF-UHFFFAOYSA-N 309.369 2.942 0 1 DFAF COc1ccccc1-c1cccc2nc(NC(=O)C3CC3)nn12 299820047 FFPLNPGVZNILRM-UHFFFAOYSA-N 308.341 2.753 0 1 DFAF Cc1c(-c2ccccc2)nnn1-c1ccc(S(C)(=O)=O)cc1 299851617 HHNAWPNYPGOJSI-UHFFFAOYSA-N 313.382 2.646 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(n1)NCCC4)[C@@H](C2)C3=O 587440843 QYVDRCKSMCKHRA-SCLBCKFNSA-N 322.364 2.937 0 1 DFAF CCc1ccccc1NC(=O)c1nc2cc3[nH]c(O)nc3cc2[nH]1 587241551 VKGAVJYIGHLYQC-UHFFFAOYSA-N 321.340 2.960 0 1 DFAF CC(C)(C)OC(=O)N1[C@@H](COc2ccncc2)COC1(C)C 219731055 CKNZJAQEXUUSSP-LBPRGKRZSA-N 308.378 2.832 0 1 DFAF biogenic N#CN1CC[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)C1 1857589431 NEOICUABAWDZJA-OAHLLOKOSA-N 307.353 2.764 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@H](c3ccccc3F)[C@H]12 1857607107 NCGVDJJTGIYUFS-QWHCGFSZSA-N 300.293 2.817 0 1 DFAF CC(C)(C)C(=O)c1ccc(COCCN2CCOCC2)cc1 27617816 PUTOWNHUVQJWTC-UHFFFAOYSA-N 305.418 2.764 0 1 DFAF O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1 2047327 NKGNOWNPXBURRW-UHFFFAOYSA-N 302.169 2.765 0 1 DFAF in-vivo Cc1cc2ccccc2c(=O)n1CC(=O)N(C)Cc1ccccc1 3654738 IERRDMSVOFQPKC-UHFFFAOYSA-N 320.392 2.969 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@H]1C[C@@H]2CC[C@@H]1C2 100654005 GCEUBBGDHJJDSY-UYHMYPTGSA-N 316.401 2.959 0 1 DFAF N[C@H]1CC[C@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1 101362723 WHXKGHDWNQPZNP-JGZJWPJOSA-N 319.792 2.638 0 1 DFAF COc1cccc([C@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)c1 116192229 DGHUQCPDKHYNNC-MRXNPFEDSA-N 308.341 2.842 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H]1O[C@H](CC(C)=O)C[C@@H](O)[C@@H]1C 2356536476 KZUSVZNJHFYUQX-XWIGXIBHSA-N 310.434 2.639 0 1 DFAF COc1c(C)c2c(c(O)c1CO)C(=O)C[C@@H](c1ccccc1)O2 38960327 NYMCJKZZZIZEPS-AWEZNQCLSA-N 314.337 2.908 0 1 DFAF COc1ccc([C@H]2COc3c(ccc(O)c3OC)C2)c(O)c1 14758811 DYUNBGBLBGUEBC-LLVKDONJSA-N 302.326 2.834 0 1 DFAF biogenic CC[C@H]1C(=O)N2C=CSC2=[N+](Cc2cccc(Cl)c2)C1=O 40641069 XBXQAPJSAAMGTL-LBPRGKRZSA-N 321.809 2.822 0 1 DFAF O=C1C[C@@H](c2ccccc2)Cc2nc(N3CCOCC3)sc21 40880855 PXHHIYYSNZMGJO-ZDUSSCGKSA-N 314.410 2.892 0 1 DFAF COc1ccc(CN(C)c2ncnc(-c3ccco3)c2N)cc1 49803415 JOILFKKJFYEZMD-UHFFFAOYSA-N 310.357 2.964 0 1 DFAF COc1cc2nc(CNc3ccccc3)nc(N)c2cc1OC 96907509 XLLNBPJTROVOMS-UHFFFAOYSA-N 310.357 2.841 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 263591543 PBLALJOWRGPTAX-VMOKEFFKSA-N 306.446 2.930 0 3 DFAF COc1ccc(-c2cc(O)c(=O)n(C)c2-c2ccncc2)cc1 299863336 KZCVHIUCKVBYDR-UHFFFAOYSA-N 308.337 2.829 0 1 DFAF O=C(c1c(CO)oc2cc(Br)cnc12)C(F)F 587276372 NJDFUZMZYYOOPG-UHFFFAOYSA-N 306.062 2.530 0 1 DFAF CO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587599502 GHFSHGUFLUIYOP-VKJFTORMSA-N 312.321 2.901 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc[nH]1 587591479 VRNYHMRJSXWLGU-WMLDXEAASA-N 308.293 2.818 0 1 DFAF CC[C@@]1(COC(C)=O)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962573050 MNQCZGKWZOJOKE-KPZWWZAWSA-N 321.417 2.749 0 1 DFAF COP(=O)(OC)[C@@](C)(COC(C)=O)NCc1ccccc1 1857540946 YAWXHPDMKTVDIK-AWEZNQCLSA-N 315.306 2.541 0 1 DFAF CN1CCN(c2ccc(-c3cc4ccccc4c(O)n3)cn2)CC1 1772652056 ZBYBNCHXGUZCLZ-UHFFFAOYSA-N 320.396 2.754 0 1 DFAF CC(C)[C@@](O)(C(=O)O[C@@H]1CC[C@H]2CC[C@H]1N2C)c1ccccc1 169336862 MGUBTARNUWFQPY-MTNOOBJLSA-N 317.429 2.699 0 1 DFAF O=C1C[N@@]2O[C@]2(c2ccccc2F)c2cc(Cl)ccc2N1 1857585494 MCHAQSHXGUNFNB-DNVCBOLYSA-N 304.708 2.880 0 1 DFAF CCc1cc(-n2ccnc2)cnc1-c1ccc(-c2nn[nH]n2)cc1 1857648234 FNGUCVMCMUIVKO-UHFFFAOYSA-N 317.356 2.677 0 1 DFAF Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O 28826889 OJPMWSXHQIEAMR-UHFFFAOYSA-N 305.381 2.815 0 1 DFAF CCc1ccc(CNC(=O)[C@@H]2CCC(=O)N2C2CCCC2)cc1 219920 RXXGQZBSSCASEW-KRWDZBQOSA-N 314.429 2.799 0 1 DFAF Cc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C 553076 HWCVSRBMTHAIJC-BDJLRTHQSA-N 312.369 2.746 0 3 DFAF Cc1ccccc1[S@@](=O)Cc1ccc(C(=O)NC2CC2)o1 6895386 VABCCLFMIYIJCK-OAQYLSRUSA-N 303.383 2.788 0 3 DFAF COc1ccc(C)cc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101206753 SDDFWNMJFQNZJK-KBPBESRZSA-N 303.406 2.750 0 1 DFAF Nc1n[nH]c(N[C@@H]2CCC[C@@H]2O)c1-c1nc2ccccc2s1 114400493 DJDXSJPMGTWXON-SCZZXKLOSA-N 315.402 2.594 0 1 DFAF Cc1ccccc1C1=NO[C@H]2CN(C(=O)c3cccs3)C[C@H]12 74379412 CNYFHTOEYDLRIU-KBPBESRZSA-N 312.394 2.932 0 3 DFAF COc1ccc(N)c(C2=NN(C(=O)C3CC3)C(C)(C)S2)c1 73292977 PVRLRBBUKIBHIR-UHFFFAOYSA-N 305.403 2.661 0 1 DFAF O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1cscn1 72184530 KKYBBHZXMNXJKA-CQSZACIVSA-N 303.774 2.871 0 1 DFAF NC(=O)c1ccc(-c2ccc3ncc(-c4ccoc4)n3n2)cc1 74385935 OWXDEKUHFHOGPY-UHFFFAOYSA-N 304.309 2.755 0 1 DFAF CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1 72110296 OQGLPYHETIJRBX-ZROIWOOFSA-N 321.336 2.696 0 1 DFAF Nc1nc(N)c2c(n1)CCN(Cc1c(Cl)cccc1Cl)C2 144126163 UPGXDZFKZRXZEO-UHFFFAOYSA-N 324.215 2.506 0 1 DFAF O=C1CS[C@H](c2cccc(F)c2)N1CCN1CCCCC1 96928631 NKHUSNNOPDBRIE-MRXNPFEDSA-N 308.422 2.886 0 1 DFAF N[C@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 95582618 OKICSQNGXCYUJC-GFCCVEGCSA-N 313.386 2.513 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1[C@@H](C)C(=O)O)O2 587389722 IXHOPXXSSLYEMF-BONVTDFDSA-N 314.341 2.731 0 1 DFAF COc1cc2c3c(c1)O[C@@](CC(OC)OC)(C(C)C)[C@@H](C2)C3=O 587438482 FYSCUEJSWBLFAZ-UGSOOPFHSA-N 320.385 2.846 0 1 DFAF N=c1[nH]c2nc(COC/C=C\c3ccccc3)nc-2c(Cl)[nH]1 587781328 TVMMZIZCMWHONC-DAXSKMNVSA-N 315.764 2.600 0 1 DFAF Ic1cccc2nc([C@@H]3CCOC3)[nH]c12 586911318 GYSOEXFBSICXJX-SSDOTTSWSA-N 314.126 2.671 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(F)cnc3[nH]2)cc1 587934305 BXXIWGQISSEVLW-OTYXRUKQSA-N 301.321 2.943 0 1 DFAF N=c1cc[nH]cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587250291 ZNFLJGUEIJNTKA-UHFFFAOYSA-N 316.368 2.869 0 1 DFAF COc1ccc(OC)c(-c2nc3cc(F)cnc3[nH]2)c1OC 587925594 JLZJRFBAJSUBMO-UHFFFAOYSA-N 303.293 2.790 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCNCC3 586989257 DCCMPYMMKYRHDI-UHFFFAOYSA-N 316.360 2.840 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCCO)O2 587400614 RFLGRVNCHTXZIY-KRWDZBQOSA-N 313.353 2.655 0 1 DFAF O=S(=O)(Cc1nc2cc(F)cc(F)c2[nH]1)C1CCCC1 586924211 LLJNCCRRIWEHRU-UHFFFAOYSA-N 300.330 2.699 0 1 DFAF Cc1c(O)ccc2c1[C@@]1(CS[C@@H](C(C)C)C1)N[C@H](C(=O)O)C2 963508435 KIWVSITXLHWKRM-DXCKQFNASA-N 321.442 2.656 0 1 DFAF c1ccc(-c2nnc(N3CCNCC3)cc2-c2ccncc2)cc1 117004341 FLPJMKYUGAMWET-UHFFFAOYSA-N 317.396 2.615 0 1 DFAF CCc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)O)[C@@H]2C[C@H]32)cc1 13136866 CBDMMLUXXBUSJP-DZTUFKMZSA-N 311.381 2.956 0 1 DFAF CN(C)CCNC(=O)c1cccc2ccc(-c3cccnc3)nc12 1613466 VSOVYELSGLYMIG-UHFFFAOYSA-N 320.396 2.588 0 1 DFAF COc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1 118557342 ZGLIWOVZFQAGMW-UHFFFAOYSA-N 308.293 2.915 0 1 DFAF Cc1nc2sc([C@@H](c3ccco3)N3CCCCC3)c(O)n2n1 23158054 FIZBKKXOYCSJHD-GFCCVEGCSA-N 318.402 2.973 0 1 DFAF CNC(=O)c1cccc2[nH]c(-c3ccc(CN(C)C)cc3)nc12 72190089 RBXCCFBFRWPCAN-UHFFFAOYSA-N 308.385 2.651 0 1 DFAF in-vivo CCCCCCc1ccc(N=c2[nH]c3nonc3[nH]c2=O)cc1 1911578484 GBIFFMYAZHVFPD-UHFFFAOYSA-N 313.361 2.594 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1[C@H](OC)C=CC3=CCN(CC2)[C@@H]31 85506231 GMFNJYPJDDUALV-LZQZEXGQSA-N 313.397 2.539 0 1 DFAF biogenic,in-vitro NC(=O)c1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3N4)cnc2F)cc1 95552444 QGEMISSKSNIODJ-YCPHGPKFSA-N 311.360 2.595 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 254095632 FHVHGYDNLNQVRZ-XSPGUGMASA-N 308.462 2.722 0 3 DFAF CCS(=O)(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895794 ZEKKZSKSZCAUEV-UHFFFAOYSA-N 316.382 2.516 0 1 DFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1cccnc1 587651009 KMNMMTAQWPNNFT-UHFFFAOYSA-N 314.366 2.506 0 1 DFAF CCOC(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587962352 HXRZVMWORPZODJ-MNOVXSKESA-N 300.358 2.897 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2ncc(Cl)cc2[nH]1 586967260 SBOBOJWIZOBMNO-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](F)C(=O)OCC)CC2=O 587464376 PBZQBZSDDZAVNZ-DOTOQJQBSA-N 324.348 2.970 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOc3c(N)cccc31)O2 587389786 MEHXLTWKTURUEF-SFHVURJKSA-N 310.353 2.803 0 1 DFAF CC(C)[C@@]1(O)CC[C@@H](C)[C@H]2CCC(COC(=O)CC(=O)O)=C[C@@H]21 13381613 SAXZVTNJSXEHAJ-TXPWEPMLSA-N 324.417 2.774 0 1 DFAF biogenic C/C=C(\C)C(=O)Oc1cccnc1C(=O)Nc1nccs1 13521917 QRBGTXXRRJHTFP-YCRREMRBSA-N 303.343 2.662 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]12 169713507 YHFQMWFGXWPJJT-VFEHACNZSA-N 303.446 2.987 0 1 DFAF CCn1cc(-c2cc3c(-c4cc(OC)ccn4)n[nH]c3cn2)cn1 205263403 XOYGKHCOPQURQV-UHFFFAOYSA-N 320.356 2.912 0 1 DFAF CC(=C[C@H](C)C[C@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 2356489453 ZFJQEOCQSGFKLB-BFQNTYOBSA-N 319.401 2.896 0 1 DFAF CC(C)Cc1cc(CN2CC[C@@](O)(c3ccccc3)C2)n(C)n1 20867974 LCLYNSQLXVKWJV-IBGZPJMESA-N 313.445 2.712 0 1 DFAF Nc1ncc(-c2ccc(O)cc2)nc1C(=O)Nc1ccccc1 71329488 QJKUDZZDLFBGDS-UHFFFAOYSA-N 306.325 2.684 0 1 DFAF COc1ccc2c(c1O)O[C@@H]1c3ccc(O)c(OC)c3OC[C@@H]21 14763457 SQRZLVUKAGAFFX-IINYFYTJSA-N 316.309 2.725 0 1 DFAF biogenic Nc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1 45291619 KNOLRZUQOTZHDT-UHFFFAOYSA-N 317.462 2.728 0 1 DFAF Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1 299851451 GMKXKWVLFJXVNA-UHFFFAOYSA-N 315.350 2.940 0 1 DFAF Nc1cc2nc(C(=O)Nc3ccccc3Cl)[nH]c2cc1N 587060467 MUINHSLAWPNPIJ-UHFFFAOYSA-N 301.737 2.633 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@@]34CCc3ccccc34)nc-2c(Cl)[nH]1 586887971 VPUFMDHXKWLVJK-QLJPJBMISA-N 311.776 2.742 0 1 DFAF CNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662083 ULLONRBGEFBBAK-UHFFFAOYSA-N 313.357 2.555 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3cc4c(cc3[nH]2)OCO4)c1F 587137033 PQXKISGPMQQXTM-UHFFFAOYSA-N 307.231 2.958 0 1 DFAF Fc1cccc2c1[C@@H](c1cnc3cnccn13)N1CCC[C@@H]1C2 963098053 FWYWBNOWPQBTLN-FZKQIMNGSA-N 308.360 2.978 0 1 DFAF CC(=O)[C@@H](C)C=C(C)CC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356348930 LZKCMVGTLBRSAM-SMDDNHRTSA-N 308.374 2.509 0 1 DFAF CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1 103643453 BKSHGGFUQCAPQY-UHFFFAOYSA-N 312.350 2.806 0 1 DFAF NC[C@H](CC(=O)O)c1ccc(OCc2ccc(F)cc2)cc1 27848243 YVJWWIMIDUEUGO-AWEZNQCLSA-N 303.333 2.922 0 1 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)c(C)c2)CC1 61926273 CBBIYNMKYARZPO-CYBMUJFWSA-N 307.365 2.940 0 3 DFAF CC[C@H](C)[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C 49046654 ZVPBSBNCFUFURP-FZMZJTMJSA-N 312.435 2.591 0 1 DFAF O=C1C[C@]2(CCN(C(=O)c3ccccc3)C2)Nc2ccccc2N1 299852344 QPHNQQYKUFUETF-IBGZPJMESA-N 321.380 2.726 0 1 DFAF O=C(O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586907715 JCIMHXZSUVFIKG-UHFFFAOYSA-N 308.293 2.900 0 1 DFAF Nc1nc(O)c2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2n1 586897067 QHJMHAIWUOBGAB-UHFFFAOYSA-N 319.324 2.680 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3ccc(C(=N)N)cc3[nH]2)c1C 587239247 NZYMQOUQOWFKPR-UHFFFAOYSA-N 321.384 2.645 0 1 DFAF Nc1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1C(=O)O 587248035 AJKLOTSOJJBDME-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF CCN1CC[C@]2(CC1=O)c1c(F)cccc1C[C@H]1CCCN12 963110507 VNPGIEIUWALTAC-KDOFPFPSSA-N 302.393 2.684 0 1 DFAF COc1ccc2occ(C(=O)Nc3cccc(O)c3)c(=O)c2c1 1772648722 MUQGPFPQUSKLID-UHFFFAOYSA-N 311.293 2.760 0 1 DFAF O[C@@]1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21 13491095 AAADQEFQWNJHOZ-INIZCTEOSA-N 302.736 2.748 0 1 DFAF Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1 6745205 NBRHZLRAQNRJSZ-UHFFFAOYSA-N 321.315 2.622 0 1 DFAF in-vitro Cc1cccc(NN2C=N[C@H](C)[C@H]2c2cccc(C(N)=O)c2)c1 29333958 ZEQTZFCIBIZDGY-DYVFJYSZSA-N 308.385 2.895 0 1 DFAF COCc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12 27647565 GYCUFSWDWGKMIC-UHFFFAOYSA-N 308.263 2.957 0 1 DFAF C[C@]1(C(=O)NCC2CC2)CCN1C(=O)C/C=C/c1ccccc1 61928255 BFLOKHQEHFGKFJ-MTCRFPMVSA-N 312.413 2.607 0 3 DFAF CC[C@]12C=N[C@H]3C[C@H]1[C@H]1C(=O)O[C@H]2C[C@@]12C3=Nc1ccccc12 2356786354 ANZKLFVHUCHUGO-HYCFJWNYSA-N 306.365 2.825 0 1 DFAF CN(C)CCCNC(=O)c1cccc(-c2ccc3nccn3c2)c1 61895849 TXBDFSLTBISUEP-UHFFFAOYSA-N 322.412 2.683 0 3 DFAF CN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1 84672013 QEJHOFPSTGEQRL-UHFFFAOYSA-N 316.744 2.911 0 1 DFAF C[C@H]1[C@H](O)C(=O)C[C@@]2(C)[C@@H]3CC(=O)[C@]4(C)C=C[C@@]3(CC[C@H]12)C4 238760495 IRYUPYDARTVADE-PGSWGOTNSA-N 302.414 2.914 0 1 DFAF O[C@@]1(c2cccc(C(F)(F)F)c2)CN2CCCC[C@H]2CO1 255970674 DYPHPQUNUNNBBL-KBPBESRZSA-N 301.308 2.735 0 1 DFAF COc1cccc(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 387268061 GSWGOVPMKAUVGO-UHFFFAOYSA-N 316.382 2.566 0 1 DFAF CNCc1ccc(-c2cc3[nH]cc4c(O)nnc(O)c(c2)c34)cc1 473081783 DKBLZGASANDIHM-UHFFFAOYSA-N 320.352 2.909 0 1 DFAF O=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1 299843758 XQKVIBQATALUGO-XJKSGUPXSA-N 316.401 2.982 0 1 DFAF NC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587242355 QYUAWBYDUJBZCC-UHFFFAOYSA-N 321.340 2.605 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)OCC1(C)C 587482180 CGXXDTWGNPOUCJ-QGZVFWFLSA-N 304.342 2.632 0 1 DFAF CCOC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599204 WIRYOYZWCRSRTM-HUUCEWRRSA-N 300.310 2.759 0 1 DFAF Nc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2CC(=O)O)c1 587637450 CXTJJSKFQBILNI-UHFFFAOYSA-N 310.309 2.742 0 1 DFAF CNC(=O)c1nc(C)c([C@@]2(C)CC(c3ccccc3)=NO2)s1 13478248 FTKOYBDLFNTVOK-MRXNPFEDSA-N 315.398 2.851 0 3 DFAF O=Cc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO)cc1 13783036 PCWIBNQXCAFCDB-GBESFXJTSA-N 310.349 2.935 0 1 DFAF Cc1cc(C)nc(NC[C@H](O)CNc2ccccc2Cl)n1 856031 JVURNDYHBYGNMV-GFCCVEGCSA-N 306.797 2.632 0 3 DFAF C[C@@H]1CCCC=C[C@]2(C)C[C@H](O)C[C@@]2(C)[C@@H](O)C=CC(=O)O1 2356450155 JUMGSHROWPPKFX-WBOSRHFRSA-N 308.418 2.743 0 1 DFAF CNC(=O)[C@@H](OC)c1cccc(COc2ccccc2F)c1 103183306 PPBAJVSLJBOYGM-INIZCTEOSA-N 303.333 2.838 0 1 DFAF CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)c(OC)c1 28011705 JTUZQWPPQVWNQM-UHFFFAOYSA-N 320.414 2.932 0 1 DFAF Cn1cc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)cn1 117569057 INYFZUAYEBZZFA-UHFFFAOYSA-N 324.388 2.950 0 1 DFAF Cc1cn(CCCNC(=O)c2ccc(Br)cc2)cn1 27627233 JZQRWPORCGVQRV-UHFFFAOYSA-N 322.206 2.774 0 1 DFAF CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@@H]21 36479645 SWNSJLBQDHUEJV-BEFAXECRSA-N 304.397 2.980 0 1 DFAF CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccccc2)cc1 45303121 XBKBGTJRFFGVKV-UHFFFAOYSA-N 309.373 2.664 0 1 DFAF COc1cc2c(cc1O)CCN1CC=C3CC[C@@H](OC)C[C@@]321 238782497 TUTRXAPJZDEZAM-RDTXWAMCSA-N 301.386 2.593 0 1 DFAF COC(=O)c1ccc2[nH]c(-c3cc(F)cnc3OC)nc2c1 587175764 HFMMNGRCWCWODZ-UHFFFAOYSA-N 301.277 2.559 0 1 DFAF COc1ccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2n1 587070562 PTKASVWLBBDFKC-NSHDSACASA-N 316.792 2.905 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C[C@@H](C)O 587862752 HJERGHYXWCLSHD-SECBINFHSA-N 300.280 2.958 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](C(=O)O)CC1)[C@@H](C2)C3=O 587453285 XYAYAYJQWVCDRI-OGJWQKAUSA-N 316.353 2.846 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccccn1 587654891 PMADFLQGOPMRHN-UHFFFAOYSA-N 316.773 2.690 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@H]3CCCC[C@@H]31)O2 587402272 WPLJTEHMPGZDNU-YEWWUXTCSA-N 300.402 2.833 0 1 DFAF COCC[C@]1(C2CCOCC2)CC(=O)c2cc(C)cc(N)c2O1 587411809 KPDIJPRXZHCQRF-GOSISDBHSA-N 319.401 2.744 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=CC3=CNNC3=C2)N1 962964841 YEVSLDJJBPEINN-YJYMSZOUSA-N 304.397 2.733 0 1 DFAF O=C(O)c1csc(-n2nc(-c3cccc(F)c3)cc2O)n1 1772607468 MRCRNZHSJMTZFG-UHFFFAOYSA-N 305.290 2.539 0 1 DFAF C[C@@H](c1ccccc1)N1C(=O)C2(CCCC2)c2c1nc[nH]c2=O 13756623 SPLOAZKGDCVXMP-LBPRGKRZSA-N 309.369 2.690 0 1 DFAF CN1C(=O)CCc2ccc(OCCCN3CCCCC3)cc21 169308763 VEGJKZONEFQTHS-UHFFFAOYSA-N 302.418 2.850 0 1 DFAF CCc1ccc(CNC(=O)[C@H]2CCC(=O)N2C2CCCC2)cc1 219919 RXXGQZBSSCASEW-QGZVFWFLSA-N 314.429 2.799 0 1 DFAF CCCOn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 6380756 RMVSXLCBIUYXKH-UHFFFAOYSA-N 320.414 2.650 0 1 DFAF O=C1Nc2ccccc2C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12 28252767 KONGMPFKDDRWMF-KRWDZBQOSA-N 317.348 2.687 0 1 DFAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccccc1C(F)(F)F 61902218 XGIDKMYHLGMQQX-AWEZNQCLSA-N 315.291 2.873 0 3 DFAF O=C(O)CCCC(=O)OCCCc1cc2ccccc2c(=O)o1 61969002 KKTQOLGMKUITJZ-UHFFFAOYSA-N 318.325 2.524 0 3 DFAF COc1cc([C@H](O)c2nc(-c3cnn(C)c3)cs2)ccc1F 61926386 GDHVQRDWHRUCCY-AWEZNQCLSA-N 319.361 2.773 0 3 DFAF Cc1cc(=O)n2nc(COc3cccc(Cl)c3)sc2n1 66251286 OZNDDAPYNFOFNI-UHFFFAOYSA-N 307.762 2.692 0 1 DFAF O=C(O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 35517382 WVELGJHDATYXHR-LBPRGKRZSA-N 317.370 2.576 0 1 DFAF COc1cccc2c1CCN1C(=O)CN=C(c3ccc(C)o3)C=C21 149203402 JTMQTEDUASKITJ-UHFFFAOYSA-N 322.364 2.825 0 1 DFAF CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N)cc12 96273890 HYOFMDFLTMVLET-UHFFFAOYSA-N 323.352 2.792 0 1 DFAF CON(C)C(=O)[C@@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 253642276 VFCHNFWPAVMKTN-YYIAUSFCSA-N 302.418 2.581 0 1 DFAF C=CC(=O)N1CC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 618017337 JLPRWTPBNPNBKD-JTQLQIEISA-N 312.291 2.678 0 1 DFAF CCCCc1cnc(N)c(-c2nc(=Nc3ccccc3)[nH]o2)n1 473153417 BKMLNRLDTVVIBU-UHFFFAOYSA-N 310.361 2.617 0 1 DFAF Oc1nc(O)c2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2n1 587073590 KBKYPNHJUXCBOV-UHFFFAOYSA-N 316.748 2.692 0 1 DFAF COc1nccc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587155888 UTNPZTQFEMTAKL-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c(N)c1 13817965 QVYDGLZJZCQAFE-UHFFFAOYSA-N 313.382 2.926 0 1 DFAF CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2c2ccccc2)O1 17255908 UJSIRMJMPVXSDV-IBEHDNSVSA-N 320.385 2.798 0 1 DFAF Cn1cc[n+](COC[C@H]2CCCc3ccccc32)c1CN=O 169712992 NVAAQFULNGKHHE-OAHLLOKOSA-N 300.382 2.673 0 1 DFAF CC(=O)Nc1ccccc1O[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1 6865436 CQKUXIHJJBNVMQ-MGPQQGTHSA-N 318.417 2.917 0 3 DFAF Cc1cc(O)n2nc(NCc3ccc(OC(C)C)cc3)nc2n1 100695387 BGRCBKDQZITFCC-UHFFFAOYSA-N 313.361 2.538 0 1 DFAF CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(N)=O)CN(C)[C@@H]1C2 27726505 WJBAQLYSEMKWED-FRFSOERESA-N 311.429 2.668 0 1 DFAF CO[C@]12CC3=CCC[C@H](C)[C@]3(C)[C@H](OC(C)=O)C1=C(C)C(=O)O2 2356457393 OFZOWDOMRNLIBU-MRIGJWEJSA-N 320.385 2.900 0 1 DFAF CC[C@@H]1CN2CC[C@@]34C[C@H]2[C@H]1C(C(=O)OC)=C3Nc1ccccc14 2356525319 NCXOMHRGWONSOH-MPBUKGMASA-N 324.424 2.911 0 1 DFAF c1cc2c(cc1COc1ccc3c(c1)CCc1nncn1-3)OCO2 28524480 XPHBKJOSRALPCZ-UHFFFAOYSA-N 321.336 2.674 0 1 DFAF O=c1c2cc(Cl)ccc2nnn1CCCCCn1ccnc1 26378185 HOVWWAXTHKLDEB-UHFFFAOYSA-N 317.780 2.512 0 1 DFAF Sc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1 72116747 OVOCOUPNUXYGTG-UHFFFAOYSA-N 311.366 2.994 0 1 DFAF O=C(NCCc1c[nH]c2ccccc12)[C@H]1O[C@H]1c1ccccc1 14677603 KLLUMVTWHHGASS-ROUUACIJSA-N 306.365 2.967 0 1 DFAF biogenic COc1ccc2c(c1O)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4 14763410 ZMNZBIACDAJCIU-MGPLVRAMSA-N 314.293 2.739 0 1 DFAF biogenic Nc1ncc(C(=O)NC2CC2)c2ccc(-c3cccc(F)c3)nc12 143268948 XWLOYAAKIFUZDU-UHFFFAOYSA-N 322.343 2.910 0 1 DFAF COC(=O)C1=C2CCO[C@@H]2[C@H]2[C@H](C)[C@H](OC)c3ccccc3[C@H]12 299814126 AKEYOCCPOXZAPE-SPNWPFRUSA-N 314.381 2.996 0 1 DFAF Nc1ncc(-c2nc3cncnc3[nH]2)c(-c2ccccc2Cl)n1 587060864 OWYUVRLNMZVHMT-UHFFFAOYSA-N 323.747 2.713 0 1 DFAF CC[C@]1(Cc2nc3cnnc(O)c3[nH]2)CC(=O)c2ccccc2C1 587960482 MAQCVSMOCGQEMS-GOSISDBHSA-N 322.368 2.827 0 1 DFAF COc1nccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587058723 IPCCCMSVOUIVBH-NSHDSACASA-N 302.765 2.862 0 1 DFAF O=C(O)CCS/C=C1/NC(=O)c2c(sc3c2CCCC3)N1 958059179 ZBNYZYUQKINYGF-YFHOEESVSA-N 324.427 2.789 0 1 DFAF Cc1c(O)ccc2c1[C@@]1(CS[C@H](C(C)C)C1)N[C@H](C(=O)O)C2 963508445 KIWVSITXLHWKRM-RVSPLBMKSA-N 321.442 2.656 0 1 DFAF O=C(c1ccccc1)N1CCn2nc(-c3cccnc3)cc2C1 1857616503 OFIGKYAGTWBUNH-UHFFFAOYSA-N 304.353 2.601 0 1 DFAF CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)c(F)c1 13473535 CFLBYBUTZHUPDT-BXUZGUMPSA-N 303.374 2.929 0 1 DFAF CCN1C[C@H](C)O[C@@H]2Cc3c(SC)ccc(OC)c3C[C@@H]21 27548877 NLMWDRHENFXPFG-HZUKXOBISA-N 307.459 2.994 0 1 DFAF COc1cc(C(=O)O)ccc1CNc1ccc(C(C)=O)c(O)c1 27977852 MXRVQABSNFAYJR-UHFFFAOYSA-N 315.325 2.914 0 1 DFAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C(=O)[C@@H]4[C@@H](C[C@@H]12)[C@]4(C)[C@@H]3O 101080930 NWOOYBPWWPOWNL-UNLUZVINSA-N 316.441 2.994 0 1 DFAF CCNC(=O)[C@@H]1CCCN(C(=O)c2cc(F)ccc2C)CC1 61898067 RYNZLRNXKKAHHP-CYBMUJFWSA-N 306.381 2.513 0 3 DFAF C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@@H]12 2356587648 SBJOWYOJYYFCNN-ROHHNHFFSA-N 306.446 2.930 0 1 DFAF CC1=C[C](N)N(CC(=O)c2ccc(Br)cc2)C=C1 2356821923 WQWOZHAJFVUEKP-UHFFFAOYSA-N 306.183 2.856 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@@H](C(=O)O)C(C)C 2356838400 LZPFFKBGBPBJAW-HEHGZKQESA-N 309.406 2.554 0 1 DFAF Cn1cc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1 72117006 AQPVZDUZQVWOEP-UHFFFAOYSA-N 302.341 2.934 0 1 DFAF COc1cc(O)c2c(c1OC)O[C@@H](c1ccccc1O)CC2=O 14728123 BTVSNVKVWQGSKK-CYBMUJFWSA-N 316.309 2.822 0 1 DFAF biogenic CC1=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@H]1C(=O)O 85592718 SFTQDPVLDKOILY-FYQCEKAPSA-N 308.418 2.903 0 1 DFAF in-man O=c1c2ccccc2[nH]n1Cc1cncc(Br)c1 138046384 XEXXJJDEIDKQEY-UHFFFAOYSA-N 304.147 2.535 0 1 DFAF CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnsc3)ccc12 95588727 OIMDQFFAUBTXHL-UHFFFAOYSA-N 313.386 2.673 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnn(C)c1C(F)F)[C@@H](C2)C3=O 587420857 HWVUJTHVAKJOBL-VFZGTOFNSA-N 320.295 2.855 0 1 DFAF COc1cncc(N)c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587252955 VHHFBSMXJCMCBM-UHFFFAOYSA-N 320.255 2.537 0 1 DFAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2c[nH]c(=N)[nH]c-2n1 587067612 HIJFVQUAPZTABH-MRVPVSSYSA-N 303.753 2.819 0 1 DFAF O=C(/C=C\c1nc2cc3c(cc2[nH]1)OCCO3)Nc1ccccc1 587245570 ZRJUJRRJUDGQOO-SREVYHEPSA-N 321.336 2.986 0 1 DFAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC(=O)C[C@H](C(=O)O)C2 963229043 MVXGLPTYFYTEAW-WTANOLMUSA-N 315.413 2.992 0 1 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc1 5699805 PHGNGSLOYSIEER-XOKHGSTOSA-N 302.418 2.545 0 1 DFAF CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccccc2)[C@@H]1CCCO 13118548 OQAJGPGZPLMOIS-ZQIUZPCESA-N 306.358 2.520 0 3 DFAF Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OC(C)C 14959850 IOEPXDYCZHUOSA-UHFFFAOYSA-N 305.765 2.687 0 1 DFAF C[C@H]1C[N+]2=C(NC[C@H]2C)N1CCC12CC3CC(CC(C3)C1)C2 169721169 QRTBIALKTSXXCU-IWTAEOLZSA-O 302.486 2.657 0 1 DFAF Oc1c2c(nc3nnnn13)-c1ccccc1CC21CCCCC1 330280 JIANBHNOVPMTFT-UHFFFAOYSA-N 307.357 2.650 0 1 DFAF O=c1c(-c2ccccc2)nc2cncnc2n1-c1ccccc1 4238692 PARHHPWDHTYVKR-UHFFFAOYSA-N 300.321 2.843 0 1 DFAF NC(=O)c1cn(-c2ccc(F)cc2)c2cc(Cl)ccc2c1=O 6536439 KQXVOJNAJOWXGY-UHFFFAOYSA-N 316.719 2.882 0 1 DFAF O=c1on(CCCO)c(-c2ccncc2)c1-c1ccc(F)cc1 29054745 BDAJDADWCCLBHV-UHFFFAOYSA-N 314.316 2.692 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@H]1CCC[C@@H](C)O1)C2 13398643 COFDRZBGPVKKJQ-HONMWMINSA-N 306.358 2.830 0 1 DFAF biogenic C[C@H]1Sc2sccc2-c2nc(-n3cnn(C)c3=O)sc21 73156230 WFUJAJPHUHSQTE-ZCFIWIBFSA-N 322.440 2.923 0 1 DFAF COc1cc2c(cc1CCC=CC(=O)N1CCCC1)OCO2 14884704 SXMGPVCNUOXFBE-UHFFFAOYSA-N 303.358 2.535 0 1 DFAF biogenic NCCN1C(=O)S/C(=C\CCc2ccc3[nH]ccc3c2)C1=O 82153665 OUHNKWJKQIABSS-BNNQUZSASA-N 315.398 2.639 0 1 DFAF COc1ccc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)c1 96907953 KWSKOZWDEAWBBC-UHFFFAOYSA-N 323.396 2.847 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccn(C(F)F)n1)[C@@H](C2)C3=O 587422025 MZPMVBBANSJAKQ-XPTSAGLGSA-N 306.268 2.776 0 1 DFAF Oc1ncnc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231979 JWYWBMDRLVNPBO-UHFFFAOYSA-N 321.340 2.608 0 1 DFAF COC(=O)c1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cn1 587090720 WJWOTXUQIKCEDS-VIFPVBQESA-N 311.622 2.668 0 1 DFAF C[C@@H](c1nc2ccc([C@H](N)N=O)cc2[nH]1)n1cc(Cl)cn1 587079091 GZHPRHHNZGICBL-JVXZTZIISA-N 304.741 2.746 0 1 DFAF NC(=O)c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1 587006065 BIOVEYDDPGBACJ-UHFFFAOYSA-N 306.119 2.684 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(CC(=O)O)c1)[C@@H](C2)C3=O 587447262 ORSVBGNNBTVFHJ-LIRRHRJNSA-N 324.332 2.811 0 1 DFAF COCCCn1nccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587391819 OQXOHVVQTUURRO-MRXNPFEDSA-N 315.373 2.517 0 1 DFAF COc1ccc(C[C@H](C)c2nc3ccnc(N)c3[nH]2)cc1OC 587927698 WJYQBAROPOHIDD-JTQLQIEISA-N 312.373 2.904 0 1 DFAF CC(=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815502 NDSBSBAFZQIDNO-CPFSXVBKSA-N 300.171 2.927 0 1 DFAF COc1ccc2nc(-c3cc(Br)cnc3F)[nH]c2n1 587178187 UMYOJXVRHOCYPZ-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CCn1ncc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1C 963608385 KWWCMXDNVYMAAF-VOJFVSQTSA-N 315.417 2.852 0 1 DFAF C/C=C\[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCC1 5954634 LIECQYLYFBNBJE-CYBLEGRNSA-N 307.434 2.510 0 1 DFAF N=C(N)c1ccc2nc(-c3n[nH]c(-c4ccccc4)c3O)[nH]c2c1 16052038 CKSIVONWCYACAP-UHFFFAOYSA-N 318.340 2.610 0 1 DFAF in-vivo CCN1CCC[C@@H]1CNc1nncc2ccc(OC)c(OC)c12 169324473 HSRIVLACNJBPQF-CYBMUJFWSA-N 316.405 2.543 0 1 DFAF CC(C)(C)OC(=O)NCc1nc2c3c(cccc3n1)C(=O)N=N2 169710188 JKSRORSPAXYRCL-UHFFFAOYSA-N 313.317 2.892 0 1 DFAF C[C@H](CO)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204413915 KMAKMLHFQJIKPX-SNVBAGLBSA-N 311.307 2.633 0 1 DFAF C/C=C1/COC(=O)[C@@H]2[C@H]1C[C@@H]1NCCc3c1n2c1ccccc31 1857636651 KCZHZQKIYABFCK-LLGYSBTQSA-N 308.381 2.892 0 1 DFAF O=C(Nc1ccncc1)C1=C(O)CCn2c1nc1ccccc12 18274 ARAHQAFYTXVBBH-UHFFFAOYSA-N 306.325 2.743 0 1 DFAF CCN(CC)C(=O)CCN[C@H](C)Cc1c[nH]c2ccccc12 1640534 QXIZFJUBPMECID-CQSZACIVSA-N 301.434 2.947 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)Cc2ccsc2)[C@@H]1C 4863515 VMYKNXXLAZMSSN-OUCADQQQSA-N 309.431 2.775 0 1 DFAF CC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1NCC(C)C 101439870 TTZFVECSIIMGIO-ZWNOBZJWSA-N 300.324 2.679 0 1 DFAF CN1CC(c2ccc(OCc3ccc(F)cc3)cn2)=C(O)C1=O 28649585 FOFPXEZNSZJUKG-UHFFFAOYSA-N 314.316 2.541 0 1 DFAF Cc1ccccc1C(=O)[C@@](O)(Cn1cncn1)c1ccccc1C 26007389 PIKNGUXIZKFPKE-LJQANCHMSA-N 321.380 2.666 0 1 DFAF N[C@@H](Cc1ccccc1)[P@@](=O)(O)[C@@H](O)CCc1ccccc1 28702363 TUGOEDNATBNTQN-IAGOWNOFSA-N 319.341 2.736 0 1 DFAF Cc1ccccc1-c1cc(C)c(NCCN2CCOCC2)nn1 27619327 WCBBIUDFKDKSKP-UHFFFAOYSA-N 312.417 2.505 0 1 DFAF COC1(OC)C[C@@H]2[C@H](O)C=CC(=O)O[C@@H](C)CCCC=C[C@H]2C1 2356485323 BFWCKLCOKLLVJG-YHUYYLMFSA-N 324.417 2.591 0 1 DFAF CCCCN1CCC(COC(=O)c2ccc(N)cc2OC)CC1 64548965 OTXPJGFSRLEQNE-UHFFFAOYSA-N 320.433 2.946 0 1 DFAF CCCC[C@H](O)Cn1cc(CN(C)CC2CCCCC2)nn1 73199001 BASRHWUSUFGUHF-KRWDZBQOSA-N 308.470 2.841 0 1 DFAF CC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21 15043906 PKONROABJCPGSC-JEZHCXPESA-N 308.330 2.647 0 1 DFAF biogenic c1ccc([C@H](Cc2cccc3c2OCC3)N2CCNCC2)cc1 49034962 JLTIELDULXFJCW-IBGZPJMESA-N 308.425 2.811 0 1 DFAF CNc1nc(N2CCN3CCC[C@@H]3C2)nc2ccc(Cl)cc12 40393616 LNDSWQGFZGVCHW-GFCCVEGCSA-N 317.824 2.609 0 1 DFAF COC(=O)c1ccc(NC(=O)c2ccc3cccnc3c2O)cc1 40576504 MPTGDRSYLYMCIF-UHFFFAOYSA-N 322.320 2.979 0 1 DFAF CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1Br 40836379 MKGNCHFYNGIQIV-VHSXEESVSA-N 302.193 2.625 0 1 DFAF CN1CCN(c2ccc3nc(Cc4ccccc4)[nH]c3c2)CC1 45255334 QSRZOCWYBAMMSP-UHFFFAOYSA-N 306.413 2.906 0 1 DFAF CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1 144484272 MGPYUOPBPIWUSG-PLNGDYQASA-N 307.737 2.641 0 1 DFAF COc1ccc2c(c1)c(=O)cc(-c1ccc3c(c1)OCO3)n2C 238745950 KRPMMMJTDPQJPB-UHFFFAOYSA-N 309.321 2.943 0 1 DFAF N=c1[nH]cc2nc(Cc3cccc(-c4ccccc4)c3)nc-2[nH]1 587961036 HTXIXASBMZUYAA-UHFFFAOYSA-N 301.353 2.975 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(F)c(F)c2[nH]1 586962070 OAWMYHSGHJOAQK-YFKPBYRVSA-N 323.328 2.772 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(C[C@H]1CCCCN1)[C@@H](C2)C3=O 587439076 JEGLWIDBMRXBCP-UVBSCNOISA-N 301.386 2.734 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(OC)nc3[nH]2)cc1 587935195 HCACOHWXGCVNAU-BONVTDFDSA-N 313.357 2.812 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc[nH]n2)N1 587795997 PJZFFBMTDCKMJH-CPFSXVBKSA-N 310.170 2.935 0 1 DFAF COC(=O)C[C@@]1(C2CCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445250 XZAYOYXSVVBBHI-ACJLOTCBSA-N 316.353 2.545 0 1 DFAF COc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cn1 587016988 QJWGALWMJBSCJQ-LLVKDONJSA-N 302.359 2.942 0 1 DFAF COc1cncc(N)c1-c1nc2c(Cl)ncc(Cl)c2[nH]1 587252630 GGHWWGVEWZGBMV-UHFFFAOYSA-N 310.144 2.918 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(O)c(C=O)c1)[C@@H](C2)C3=O 587452979 WHQQFBPEKXMWRA-SCLBCKFNSA-N 310.305 2.702 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cccc(F)c2[nH]1 586962999 WEHDJXZKVFGWJK-ZCFIWIBFSA-N 305.338 2.633 0 1 DFAF NC(=O)c1cccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587034941 KIXUYSSEXUKUFV-GFCCVEGCSA-N 313.382 2.580 0 1 DFAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962908050 TUZHIRYTCIPIFM-XJKSGUPXSA-N 319.307 2.662 0 1 DFAF CC[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O 5651364 KMVJBESLNMZCAQ-NQSUBMFWSA-N 302.414 2.970 0 1 DFAF COc1ccc(CCN[C@@H]2CCCc3c2ccc(=O)n3C)cc1 13743271 SBRBJWYQOXCHCR-QGZVFWFLSA-N 312.413 2.604 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169351902 XHSWNAWNVXTEEN-XNRPHZJLSA-N 313.353 2.583 0 1 DFAF Cc1nc(=O)c2cc(NC(=O)c3ccc(F)cc3F)ccc2[nH]1 201452318 BMOVPACVTNXQKK-UHFFFAOYSA-N 315.279 2.762 0 3 DFAF COC(=O)c1c(C(=O)OC)c2oc3ccccc3n2c1Cl 313544 BFZRDCVWXLPSIZ-UHFFFAOYSA-N 307.689 2.912 0 3 DFAF O=C(Nc1cccnc1Cl)[C@@H]1CSC(c2ccncc2)=N1 3030736 AJJWXXCHJPBNED-NSHDSACASA-N 318.789 2.631 0 1 DFAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2scnc2c1 61905769 NTRVULGLGCVKPX-OAHLLOKOSA-N 303.387 2.636 0 3 DFAF C[C@H]1CC[C@@H]2[C@H](C)CC[C@H]([C@](C)(O)COS(=O)(=O)O)C[C@H]12 2356571370 PEYJZANRBACDQH-YXJLRHLOSA-N 320.451 2.655 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@@H](O)CNC2CC2)on1 29232314 NFAYBKQKODCAMD-FSNWXROXSA-N 314.385 2.645 0 1 DFAF CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl 45189130 JSDHCNQNAPRULF-UHFFFAOYSA-N 307.829 2.823 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@H]14 261170027 SSQDVMAIIMMISV-YYZVYYEUSA-N 309.409 2.994 0 1 DFAF N=C(N)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177768 ZAAHXQBOBHHWIH-UHFFFAOYSA-N 324.363 2.648 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4cc(O)ccc41)[C@@H](C2)C3=O 587452424 UOBKAOUJJVKGPZ-KXBFYZLASA-N 308.333 2.990 0 1 DFAF COC(=O)c1ccccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443337 OVHOSMYNOWCUFI-RDTXWAMCSA-N 324.332 2.971 0 1 DFAF Nc1cccc(O)c1-c1nc2c(F)cnc(Br)c2[nH]1 587250750 RDAMGBKBUWRMNX-UHFFFAOYSA-N 323.125 2.814 0 1 DFAF CCOC(=O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587799920 VANKAKNSTHVZGF-KRTXAFLBSA-N 316.170 2.727 0 1 DFAF C[C@H](c1nc2ccc([C@@H](N)N=O)cc2[nH]1)n1cc(Cl)cn1 587079092 GZHPRHHNZGICBL-KRTXAFLBSA-N 304.741 2.746 0 1 DFAF Nc1nccc2nc(-c3ccc(Br)cc3F)[nH]c12 587142933 RSPUDTPUIHNTTG-UHFFFAOYSA-N 307.126 3.109 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)NC(=O)CO3)O2 587399460 JAOIUXBZCOINPE-INIZCTEOSA-N 324.336 2.615 0 1 DFAF CC(C)CCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2 5134058 SNYIBIBFNVOBBT-UHFFFAOYSA-N 307.419 2.923 0 3 DFAF CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C 13605107 UBUVSWQRLSPXCW-WBVHZDCISA-N 303.406 2.553 0 1 DFAF O[C@H](CNCCOc1ccccc1Cl)COc1ccccc1 169330715 NSMZUPZPCOOKNK-CQSZACIVSA-N 321.804 2.748 0 1 DFAF COc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 28526607 RTWNSRDCEWDSJW-UHFFFAOYSA-N 307.313 2.642 0 1 DFAF COCCn1cnc2c(Cl)nc(Nc3ccccc3)nc21 1646799 WAWONNQXJNMTHQ-UHFFFAOYSA-N 303.753 2.870 0 1 DFAF CCCN1CCO[C@@H]2Cc3c(SC)ccc(OC)c3C[C@@H]21 27549825 IAQQIACRGFGBHE-GOEBONIOSA-N 307.459 2.995 0 1 DFAF CCCCN1C(=O)[C@H]2[C@H](C3CCCCC3)CC(=O)C[C@H]2C1=O 101743853 QBYGDLDPMIWZSL-XHSDSOJGSA-N 305.418 2.947 0 1 DFAF COC(=O)[C@@H](Nc1nc2ccccc2c(=O)o1)c1ccccc1 27527308 GSMSNVHMJNESJD-AWEZNQCLSA-N 310.309 2.514 0 1 DFAF C[C@@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@H]2COC(=O)C2)C1(C)C 27706571 JOANSLHIBYRTLW-DSZLRUIBSA-N 314.447 2.991 0 1 DFAF COc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 29048524 XSZZVXRYXJUWCA-ROUUACIJSA-N 317.360 2.943 0 1 DFAF in-vitro CN1c2ccccc2CN2CC[C@H](OC(=O)c3ccccc3)[C@H]21 2356846369 ONHMSMSLDWTQEP-ROUUACIJSA-N 308.381 2.894 0 1 DFAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(OC)cc3)C=C[C@@H]21 2356853580 RHORJJQIUJRVCO-MJBXVCDLSA-N 302.326 2.613 0 1 DFAF Cc1ncn2c1Cn1ncnc1-c1cc(C(F)(F)F)ccc1-2 49563425 UXDCBZMQXHZPQE-UHFFFAOYSA-N 305.263 2.820 0 1 DFAF C[C@@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)CNC(=O)N1 71331661 LVRFBKYOLZFRBR-IBGZPJMESA-N 319.364 2.723 0 1 DFAF CCCc1nc(NC)n2ncc(Cc3ccccc3OC)c2n1 40980728 WPHORLGGJZFMOA-UHFFFAOYSA-N 311.389 2.718 0 1 DFAF c1ccc(Cn2ccc3c(OC4CCNCC4)ncnc32)cc1 84633332 KDXBUFLASBIZBV-UHFFFAOYSA-N 308.385 2.610 0 1 DFAF O=C1CS/C(=C/c2nc(-c3ccccc3)c(C(=O)O)s2)N1 95605353 AFBBPBJLTKROOC-UXBLZVDNSA-N 318.379 2.670 0 1 DFAF C[C@H]1CC[C@H](C(=O)N2C[C@@H]3CN(c4ccccn4)C[C@@H]3C2)CC1 261143974 NOHPSKKJAKGCOG-KGASUQACSA-N 313.445 2.803 0 1 DFAF CC(C)CCN1CCC2(CC1)NCc1ccccc1NC2=O 299849884 IIOMULKDAQXZCM-UHFFFAOYSA-N 301.434 2.609 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4nccn4c1)[C@@H](C2)C3=O 587437008 VKNIHNPOTPEYGG-SCLBCKFNSA-N 306.321 2.832 0 1 DFAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586907415 AMHLVVYQSHVWKR-RISCZKNCSA-N 308.403 2.639 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4cc(N)ccc41)[C@@H](C2)C3=O 587433683 UJYZXFFLIGPJDQ-HNAYVOBHSA-N 307.349 2.867 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cl)nc1N)O2 587380678 XCCVUXKURINUPF-GFCCVEGCSA-N 303.749 2.914 0 1 DFAF COc1cccc(C)c1-c1nc2c(S)nc(S)nc2[nH]1 587787756 QYCSBSQNCBPDET-UHFFFAOYSA-N 304.400 2.914 0 1 DFAF COc1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1OC 586969951 RHMGVEJDOFZDAQ-UHFFFAOYSA-N 317.370 2.506 0 1 DFAF CCOC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@@H]1C)CC4 587213295 YZESZECZTIQDAK-BTDLBPIBSA-N 309.365 2.741 0 1 DFAF Fc1ccc(OCc2nc3c(S)nc(S)nc3[nH]2)cc1 587171415 ZGWAGVCWDOHVDV-UHFFFAOYSA-N 308.363 2.648 0 1 DFAF Oc1nncc2nc(-c3cc(F)cc(Br)c3)[nH]c12 587161372 QPKLHXQFGONZFD-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)O2 587387472 QATPPAVTWUYTSE-YGRLFVJLSA-N 320.389 2.824 0 1 DFAF Cc1cc2c(cc1O)[C@@]1(CCC[C@H]1C(C)C)N[C@H](C(=O)O)C2 963527659 PWRYCRDRXFBJEV-YEWWUXTCSA-N 303.402 2.951 0 1 DFAF Cc1nn(C(C)C)cc1[C@@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963034442 RKKHUMDZBREBKL-BFUOFWGJSA-N 324.428 2.915 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccccc1C=O)NCC2 962932527 QLLXSDJHZVASAD-HXUWFJFHSA-N 322.408 2.610 0 1 DFAF Cc1cccnc1-c1cc2n(n1)CCN(C(=O)c1ccccc1)C2 1857535086 UTTAYFLZNPGEQJ-UHFFFAOYSA-N 318.380 2.910 0 1 DFAF Cc1cccc(-c2cc3n(n2)CCN(C(=O)c2ccccc2)C3)n1 1857605036 MCQYIOQXKRUVCB-UHFFFAOYSA-N 318.380 2.910 0 1 DFAF C[C@H](O)CCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C 1857645137 AGVBGMYMFOZECS-NQYYFHDYSA-N 305.462 2.994 0 1 DFAF COc1ccc(C2=NN(C)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC 26506210 AXZKFSDYFLRTKE-CHWSQXEVSA-N 302.374 2.686 0 1 DFAF Cc1nnn([C@@H](CCN(C)C)c2ccc3cc(F)ccc3c2)n1 64373288 XLHBGLMPNFVKBD-KRWDZBQOSA-N 313.380 2.815 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2ccc([C@@H](C)C(=O)O)cc2)cc1 28711135 IZMGOKSAMZLNHY-GFCCVEGCSA-N 319.382 2.984 0 1 DFAF O=C(N[C@@H]1CC[C@H](O)C1)c1noc(-c2ccc(F)cc2)c1Cl 66075106 NPYDABASBGPJSZ-MNOVXSKESA-N 324.739 2.777 0 1 DFAF CN1CCc2cc3c(c4c2[C@H]1CC41CCC(O)CC1)OCO3 85997326 PKUZJMLKZLHIBX-YNAXMUEKSA-N 301.386 2.521 0 1 DFAF O=C1Nc2cc([C@@H](O)C(=O)O)ccc2Nc2cc(Cl)ccc21 87612940 WRPRIGJYUBNWER-CYBMUJFWSA-N 318.716 2.767 0 1 DFAF Cc1ccc2c(c1)[C@@H]1CS(=O)(=O)N(C3CCCC3)C(=O)N1C2 96020180 XKJUMGLRVZWETQ-HNNXBMFYSA-N 320.414 2.560 0 3 DFAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OC)cc1OC 621474189 MTTACTDRIHXUHI-BSHRGCEOSA-N 322.386 2.510 0 1 DFAF CC(=O)c1cc(-c2ccccn2)c2cc(N3CCNCC3)ccn12 653786098 RUEAMLJQRGQRAG-UHFFFAOYSA-N 320.396 2.614 0 1 DFAF CC(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1ccccc1O 653831287 CUZAQHZPASJWLV-INIZCTEOSA-N 310.353 2.699 0 1 DFAF Nc1ccc(Cc2nc3ccc(Br)cc3[nH]2)cn1 587253763 OZGXIIKRQWKIPH-UHFFFAOYSA-N 303.163 2.893 0 1 DFAF COC(=O)c1cccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586909395 XXYMZNWVXAXYAB-UHFFFAOYSA-N 322.320 2.988 0 1 DFAF CCOC(=O)Cc1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587025871 SIFPQYDOHMKULE-HNNXBMFYSA-N 315.398 2.778 0 1 DFAF OCc1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587170858 FXHWJHUJLPCWCE-UHFFFAOYSA-N 314.316 2.652 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnn4ccccc14)[C@@H](C2)C3=O 587435384 FPONYLDKUICMJP-SGTLLEGYSA-N 306.321 2.832 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCNC(=O)OC(C)(C)C)O2 587385678 DVBGACWMUBDPDI-NSHDSACASA-N 320.389 2.826 0 1 DFAF CC1=C(c2ccc3nc(-c4cncc(F)c4)[nH]c3c2)NNC(=O)C1 587177065 NHENJUOIZXNXCW-UHFFFAOYSA-N 323.331 2.520 0 1 DFAF O=C(O)c1cccc2c1CCN[C@]21CCc2cc(F)cc(F)c21 963133810 STGYRKCWCXZURZ-GOSISDBHSA-N 315.319 2.999 0 1 DFAF Cc1cc2c(cc1F)[C@@]1(CC[C@]3(O)CC(=O)CC[C@@]31C)NCC2 962370794 FAACRCFFWASKMH-GBESFXJTSA-N 317.404 2.759 0 1 DFAF CCSc1ncc2c(=O)oc(-c3ccccc3F)nc2n1 114837035 WHVYNHOIUDTTTK-UHFFFAOYSA-N 303.318 2.896 0 1 DFAF C[C@@]12CCC[C@@](C)(O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 6032271 NICDFCNOCPZHTJ-IVBNJOGPSA-N 308.462 2.867 0 1 DFAF biogenic,in-vitro C[C@H](C(=O)N[C@H]1COc2ccc(F)cc2[C@H]1O)c1ccccc1 1857547543 BQSCKAGEIGVVHB-XNJJOIOASA-N 315.344 2.540 0 1 DFAF C[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]23C)[C@@H]1C(=O)O 2356419188 JLXAODOFGNQHBT-QBZJOEIRSA-N 322.445 2.838 0 1 DFAF CN1CCN(C(=O)C23CC(c4ccccc42)c2ccccc23)CC1 29481469 TWFZDURRWBQBQT-UHFFFAOYSA-N 318.420 2.596 0 1 DFAF O=C1[C@@H]([C@H](O)c2cccc(O)c2)CCCN1Cc1ccccc1 103282538 MAJQSBJVSRMRNP-QZTJIDSGSA-N 311.381 2.864 0 1 DFAF COC(=O)c1cc(Cl)cc2c(CN(C)C)c(C(C)(C)O)[nH]c12 61969048 YSWNHKNFWYLCBI-UHFFFAOYSA-N 324.808 2.897 0 3 DFAF COc1cc(-c2ccc(C(=O)O)c(O)c2)cc(OC)c1OC 64564924 GLYPDHWQSHNOHR-UHFFFAOYSA-N 304.298 2.783 0 1 DFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)[C@@H](C)CC)[C@@H](C1)N2C 2356331628 LWJJYAYQOTXATC-RBZJEDDUSA-N 323.433 2.689 0 1 DFAF C[C@H]1CN([C@@H](C(=O)NCc2ccccc2)c2ccccc2)C1=O 28521154 HBLFSZGECJTOKZ-WMLDXEAASA-N 308.381 2.522 0 1 DFAF COCCNC(=O)[C@@]1(C)CCN(Cc2ccc(C(C)C)cc2)C1 61930782 UPBINMSRBZXZLA-IBGZPJMESA-N 318.461 2.785 0 3 DFAF COc1cc(O)c2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@@H]21 14763335 AUNLBMBIPNNEDJ-DYZYQPBXSA-N 316.309 2.725 0 1 DFAF biogenic O=C(O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 238787329 AZPTZMIACWMVSO-PBOLBBRVSA-N 324.424 2.842 0 1 DFAF O=C(O)/C=C/C=C\c1nc2c(Br)ncc(F)c2[nH]1 587967272 GCTQSTUCIDMCPP-HSFFGMMNSA-N 312.098 2.514 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)oc(=O)n3C)O2 587397407 AOBNTURAFRXOCG-OAHLLOKOSA-N 324.336 2.729 0 1 DFAF COc1cc(CC[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccn1 587393697 KFVNJTZIXLYQRJ-CYBMUJFWSA-N 312.369 2.947 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3onc(N)c3c1)O2 587392365 YGYDQHLDGWPIGM-HNNXBMFYSA-N 309.325 3.007 0 1 DFAF O=C(O)c1cc2nc(CCc3cccc(O)c3)[nH]c2cc1F 586896996 OSHGDOAZMZFCFC-UHFFFAOYSA-N 300.289 2.891 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc4n[nH]c(C)c4c1)[C@@H](C2)C3=O 587441179 RULZYIJZQJUMIW-GUYCJALGSA-N 321.336 2.764 0 1 DFAF Cc1cc(Cl)ccc1OCCCc1nc2c(N)ncnc2[nH]1 587066145 KCQKDHYLMOCRQV-UHFFFAOYSA-N 317.780 2.909 0 1 DFAF Cc1c(F)ccc2c1[C@]1(NCC2)C(=O)[C@@H](C)Nc2ccccc21 962294295 BNDNEMUSROCCFZ-BLVKFPJESA-N 310.372 2.907 0 1 DFAF O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1 1772638735 YXHFYWFEFKHGGF-UHFFFAOYSA-N 323.280 2.678 0 1 DFAF O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2CCCCCC1 1653661 KCCBRKZILJEGQS-HZPDHXFCSA-N 311.385 2.807 0 1 DFAF COc1cc2c(c(OC)c1Br)C(=O)O[C@@H](C)C2 2356382396 ZCKXTYZQQWIKEA-LURJTMIESA-N 301.136 2.568 0 1 DFAF COc1ccc([C@@H]2CCN(C(N)=O)C2)cc1OC1CCCC1 3811812 DXZXLXTURIDBSB-CYBMUJFWSA-N 304.390 2.885 0 1 DFAF Cc1ccc(CNC(=O)[C@@H](C)N2Cc3ccccc3C2=O)cc1 6875983 CCACMPXGVYUXAN-CQSZACIVSA-N 308.381 2.656 0 1 DFAF COc1ccccc1[C@H]1N(c2ccccn2)C(=O)[C@H]2CCCN21 58046536 RAESLCKIBMIEER-RHSMWYFYSA-N 309.369 2.600 0 1 DFAF COC(=O)/C=C(/C)Cc1cccc(C[C@H]2O[C@@H]2[C@@H](C)[C@H](C)O)c1 103191055 CSAWTXFZCCPLBA-AUTYQAJESA-N 318.413 2.675 0 1 DFAF Cn1c(=N)n(C[S@](=O)c2ccc(Cl)cc2)c2ccccc21 29127571 VTIZQFVZBLLQAD-OAQYLSRUSA-N 319.817 2.878 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 27303705 KWHGMPGPUYLMAE-ZJIFWQFVSA-N 322.836 2.926 0 1 DFAF CCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1 25973171 VGVQUYVOTNQHKH-UHFFFAOYSA-N 311.337 2.557 0 1 DFAF CCN(CC)C[C@@H](c1ccc(F)cc1F)N1CCN(C)CC1 28528844 IKARDOLJSLXKHP-KRWDZBQOSA-N 311.420 2.595 0 1 DFAF OCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2 73219154 ZXCTUMANKFYHJS-UHFFFAOYSA-N 317.429 2.770 0 1 DFAF COc1c(O)c2c3c(c1OC)-c1ccc(O)cc1C[C@@H]3NCC2 14725267 FGQHCEDYOQVMBK-ZDUSSCGKSA-N 313.353 2.525 0 1 DFAF biogenic CCNC(=S)Nc1c2ccoc2c(OC)c2oc(=O)ccc12 43013336 GDHBDWAHQGMWDJ-UHFFFAOYSA-N 318.354 2.854 0 1 DFAF O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1 95610680 TUVRDSTTWFDDHW-UHFFFAOYSA-N 307.397 2.503 0 1 DFAF O=C(N[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@H]1CCCO1)c1ccccc1 299820347 MKDFWWSSCBFLQD-ZJPYXAASSA-N 314.429 2.591 0 1 DFAF Nc1cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c2ccccc2n1 587253574 KOMBPCRCSHLUCF-MRXNPFEDSA-N 318.340 3.084 0 1 DFAF CNc1c(F)cccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587135494 DHRUBXDVSPSING-UHFFFAOYSA-N 321.333 2.657 0 1 DFAF CCOC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599206 WIRYOYZWCRSRTM-LSDHHAIUSA-N 300.310 2.759 0 1 DFAF CSc1nccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587412484 ZIEYAEDRQMFHMZ-MRXNPFEDSA-N 315.398 2.970 0 1 DFAF O=C(O)c1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)[nH]1 963109567 VCKXASPHPALOHU-WBMJQRKESA-N 300.333 2.962 0 1 DFAF CCN1c2cc(NC(C)=O)ccc2N(C)C(=O)c2cccnc21 5842624 FVGOWERAAKTYDD-UHFFFAOYSA-N 310.357 2.788 0 1 DFAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCCC2)C1 13579448 BHYRKTMHKRROFV-CVEARBPZSA-N 306.837 2.998 0 1 DFAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2cccc(Cl)c21 169292435 CPDHISTXKSJSLT-MIGQKNRLSA-N 309.752 2.820 0 1 DFAF O=C(NCCn1ccc(-c2ccc(F)cc2)n1)N1CCCCC1 1857585568 SMFWOLPKYVOHBK-UHFFFAOYSA-N 316.380 2.885 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H](CO)[C@@H](C)CC 4215786 UXJIXVLFHHVKEO-VBQJREDUSA-N 312.454 2.873 0 1 DFAF CCOC(=O)c1c(C)nc2c(cnn2CC[C@H](C)CC)c1N 26575569 YWSGZSUSPFMIIN-SNVBAGLBSA-N 304.394 2.935 0 1 DFAF in-vivo CCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1 101221509 MHLJBHUTXVYXFH-DZUCGIPZSA-N 303.402 2.825 0 1 DFAF CC(C)N1CCC[C@@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 61906815 KWLTZWDXVDJMPP-QGZVFWFLSA-N 304.390 2.864 0 3 DFAF CC(C)C(=O)N1CCC[C@]1(C)C(=O)NCc1ccc(Cl)cc1 61906935 DGVCUXIUNOLTLI-QGZVFWFLSA-N 322.836 2.993 0 3 DFAF C[C@@H](O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1 28971613 RXPPYFWSDOEDOR-SNVBAGLBSA-N 315.398 2.650 0 1 DFAF C[C@]12CC(=O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356630479 SLYNNPHWBZUMBB-WLTHVWPRSA-N 306.446 2.930 0 1 DFAF O=C(O)c1ccc2c(c1)nc(OCCCO)c1ccsc12 66100443 DSHCNJPTTSGRAX-UHFFFAOYSA-N 303.339 2.909 0 1 DFAF COC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 34379611 ZJZQEDTVVCBAFY-UHFFFAOYSA-N 322.449 2.988 0 1 DFAF COc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O 14757285 HYBBOIHJQNYTGH-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic CC[C@@H]1OC(=O)CCCCCCC/C=C\[C@H]2[C@H]1C[C@@H](O)[C@@H]2O 138902681 HHGGSGYLANSCRF-RAETWKFMSA-N 310.434 2.967 0 1 DFAF COc1ccc(-c2nc(-c3ccncc3)cnc2N)cc1OC 45321414 OYDFVCANGQNGJY-UHFFFAOYSA-N 308.341 2.805 0 1 DFAF CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1 45497639 NQPUPFJUBUYHBO-RNCFNFMXSA-N 300.324 2.921 0 1 DFAF CN1CC[C@]2(CCCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 195376025 IZTBFQJYDHFGLO-DLBZAZTESA-N 318.804 2.952 0 1 DFAF CN1CCN(C(=O)c2cc3cccc(C(F)(F)F)c3[nH]2)CC1 84671230 MWVJKDDZSLHIBJ-UHFFFAOYSA-N 311.307 2.574 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@H](CCC(=O)O)CN2C 95566022 SCPMUXAZEPNPSO-LLVKDONJSA-N 306.362 2.535 0 1 DFAF CCOc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 587435434 GDFXZEKTMJYLBZ-XIKOKIGWSA-N 311.337 2.978 0 1 DFAF COc1cncc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071062 VPHFPYSWRGKLOH-NSHDSACASA-N 316.792 2.905 0 1 DFAF CC[C@H](C)OC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437960 BUKAPCXLDQKJJV-CRPGXEFLSA-N 318.369 2.933 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc(Br)cnc3[nH]2)c1 586890963 MACKKVQHILGPMP-NSHDSACASA-N 320.146 2.508 0 1 DFAF COc1ccc(-c2nc3cnnc(O)c3[nH]2)c(C(F)(F)F)c1 587097294 IFHRSGAXBPRROD-UHFFFAOYSA-N 310.235 2.753 0 1 DFAF COc1ccc(C)c2c1CCc1cc3c(O)nc(O)nc3nc1-2 587561069 KWAGDUXNSSYQFQ-UHFFFAOYSA-N 309.325 2.519 0 1 DFAF Cc1ccnc2c1CCN[C@@H]2c1c(C)c(C=O)c2ccccn12 963076924 ULAZGZKOKADZBG-SFHVURJKSA-N 305.381 2.999 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC[C@H](C)C3)CC2)cc1 427133 YFNWAHJVLIVVNN-AWEZNQCLSA-N 321.442 2.560 0 3 DFAF CN1C(=O)[C@H](c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C 204410060 UENOGSSQXGNAAF-INIZCTEOSA-N 323.371 2.740 0 1 DFAF O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccccc1 4238791 ZLHWLTKBCFCCPS-UHFFFAOYSA-N 314.348 2.902 0 1 DFAF O=C1Nc2ccccc2C1=CNc1ccc(-n2cncn2)cc1 1857621944 KMHXVUCYJPXSIV-UHFFFAOYSA-N 303.325 2.672 0 1 DFAF O=C(O)CCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1 1857764781 ZPPLXDKXMQMSIY-UHFFFAOYSA-N 320.736 2.677 0 1 DFAF CCCC=C[C@@H]1CC(=O)c2c(OC)cc(CO)c(C(=O)O)c2O1 2356383787 YUKNKKWYYXDAGR-LLVKDONJSA-N 320.341 2.576 0 1 DFAF COc1ccc(CN2CCOC[C@@H](Oc3ccccc3)C2)cc1 2356627912 ZYOVSPYAUQMHJX-IBGZPJMESA-N 313.397 2.975 0 1 DFAF COC(=O)NC(Nc1ccccn1)(C(F)(F)F)C(F)(F)F 31861864 IJTYRKSOIGSKIL-UHFFFAOYSA-N 317.189 2.670 0 1 DFAF Cc1ccccc1OC[C@H]1CCCN1c1ncnc2[nH]cnc12 34865717 SXTKECRQJMUZOI-CYBMUJFWSA-N 309.373 2.709 0 1 DFAF Cc1cc(N)ccc1-c1cnc(OCC(C)(C)C(=O)O)nc1 73222477 DPKWUQGWUOWQBG-UHFFFAOYSA-N 301.346 2.524 0 1 DFAF Cc1cc(C)c2c(N)c(C(=O)NCc3cccnc3)sc2n1 39327877 IWDLUECGHJENQL-UHFFFAOYSA-N 312.398 2.820 0 1 DFAF CCCc1nn(C)c2c(=O)n(-c3ccc4ccccc4c3)nnc12 73220634 KAGUQZWZVREISL-UHFFFAOYSA-N 319.368 2.620 0 1 DFAF O=C(CCCc1ccc(O)cc1)C[C@@H](O)Cc1ccc(O)cc1 49114938 FVVGYGITSTZVGV-IBGZPJMESA-N 314.381 2.983 0 1 DFAF O=[S@](/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 45245066 PQIYBOGKAOTRJE-NJRZHNRPSA-N 320.757 2.893 0 1 DFAF O[C@H](c1ccccn1)[C@]1(c2ccnc(C(F)(F)F)c2)C[C@H](O)C1 144508425 KRWGRNQLANSJKG-DFBGVHRSSA-N 324.302 2.622 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 587224341 IBCMBTUZTDECCD-UHFFFAOYSA-N 311.341 2.911 0 1 DFAF CCC[C@]1(C2CCNCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438725 HKZLIFNJQOTIMV-DNVCBOLYSA-N 315.413 2.981 0 1 DFAF Cc1nc(-c2ccccc2)sc1Cc1nc2c[nH]c(=N)[nH]c-2n1 587011583 LMCAZXJMSCJOSJ-UHFFFAOYSA-N 322.397 2.740 0 1 DFAF C[C@@]1(c2ccccc2)CCc2nc3nc(O)nc(O)c3cc2C1 587562244 TUDDKSKRAFFKJZ-GOSISDBHSA-N 307.353 2.883 0 1 DFAF Oc1nc2cc3nc([C@@H]4C[C@H](O)c5ccccc54)[nH]c3cc2[nH]1 586904441 UBMCQAHMYIMDEZ-BMIGLBTASA-N 306.325 2.714 0 1 DFAF O=S(=O)(O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587170062 NIZCUDDGTZPJSC-UHFFFAOYSA-N 322.317 2.528 0 1 DFAF CCc1ccccc1NC(=O)c1nc2ncnc(Cl)c2[nH]1 587240967 MHFBNNVRERGSKW-UHFFFAOYSA-N 301.737 2.821 0 1 DFAF NC(=O)c1nc(-c2c(Cl)cc(Cl)cc2Cl)oc1N 13686778 SJACYVDSSXIGOM-UHFFFAOYSA-N 306.536 2.983 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C)cc1C 13806604 IQARQWSZMHFPQJ-SGAFJUGLSA-N 300.402 2.780 0 1 DFAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CCO 169314703 KNWOGINMROQWCY-LPTQZCDUSA-N 323.436 2.937 0 1 DFAF O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)Cc2occc21 13471687 WTEKLQYQDYLCLO-OAHLLOKOSA-N 310.397 2.847 0 1 DFAF CC[C@@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1ccoc1 775773 PUVNABLWSLAUSL-LLVKDONJSA-N 306.362 2.733 0 1 DFAF COc1ccc(CNc2cnc3ccc(N)cc3n2)cc1OC 1633403 NVIZAGZBXWEOTC-UHFFFAOYSA-N 310.357 2.841 0 1 DFAF CC(=O)N1CCc2cc(C(=O)CN3C[C@@H](C)C[C@H](C)C3)ccc21 6737109 MCDFPQPDHYTJJW-KBPBESRZSA-N 314.429 2.756 0 1 DFAF O=C(CC(=O)C(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1 101049970 UMIZLHKNYOFNAF-UHFFFAOYSA-N 310.305 2.539 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccccn1 100030431 TWSXPFLYZMZDMH-FQZGENGWSA-N 302.330 2.503 0 1 DFAF Cc1cc(O)c(C(=O)Nc2ccc(Br)cc2)c(=O)o1 26993671 ZIRIVJXXDORKQE-UHFFFAOYSA-N 324.130 2.669 0 1 DFAF O=C1OC(=Cc2ccc(O)cc2)C(O)=C1c1ccc(O)cc1O 2356590358 LNJMXTRRBBPZDK-UHFFFAOYSA-N 312.277 2.670 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3[C@@H](C(=O)O)[C@@H]12 2356701025 QHPVPUPVZBFPFO-KFZJALRRSA-N 304.342 2.723 0 1 DFAF COC1CCC2(CC1)Cc1ccc(O)cc1[C@@]21N=C(C)C(N)=N1 210612988 FUZQENPVBOMSKG-UYJHFMRCSA-N 313.401 2.508 0 1 DFAF CS/C=C/C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 35086355 ZJGBZGLZDFRJRA-NYIBRFGGSA-N 316.426 2.641 0 1 DFAF COc1cc(O)cc2c1CCN1CCC3=CC[C@@H](OC)C[C@@]321 13404572 RDXIEGVPUDECJS-RDTXWAMCSA-N 301.386 2.593 0 1 DFAF biogenic O=C(O)c1nc(Cc2ccccc2)n2c1c(O)nc1ccccc12 40639276 RYLADXLWDMRACD-UHFFFAOYSA-N 319.320 2.877 0 1 DFAF COC(=O)[C@@]1(Cc2ccccc2)OC(=O)/C(=C/c2ccccc2)O1 238785148 XHOGLUPLOPHVCD-KVVHSQDJSA-N 324.332 2.713 0 1 DFAF C/C=C1\[C@@H]2CCN3CC[C@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 238760028 BJAFGFIFFFKGKA-QLJZWMAHSA-N 322.408 2.831 0 1 DFAF Cc1ccc(CN2CCC[C@H]3CN(C(=O)c4ccco4)C[C@H]32)o1 299842224 MDBOHPMEXYOHAG-GOEBONIOSA-N 314.385 2.918 0 1 DFAF COC(=O)CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 473133769 DMTGZBZEVHRGNT-KRWDZBQOSA-N 310.353 2.816 0 1 DFAF O=C1NCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 299856851 CIGPDAOWXIJRHD-UHFFFAOYSA-N 321.380 2.773 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(C)nc(C)nc1C)[C@@H](C2)C3=O 587436252 OXYYCEPFEXVMAP-UGSOOPFHSA-N 310.353 2.899 0 1 DFAF Cc1nn(Cc2nc3ccc(O)cc3[nH]2)c(C)c1Br 586979099 QHAGMTDDLZFFEG-UHFFFAOYSA-N 321.178 2.893 0 1 DFAF Fc1cc2[nH]c(C[C@H]3COCCO3)nc2cc1C(F)(F)F 586909844 JLXJRHDNCRURJX-ZETCQYMHSA-N 304.243 2.679 0 1 DFAF COc1cc(C(=O)CCc2ccc3c(c2)OCO3)ccc1O 1772644415 QNKFIKVAFHXYAJ-UHFFFAOYSA-N 300.310 2.945 0 1 DFAF NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1ccc1[nH]ncc12 14945797 ILYYGWWTDBOGTR-UHFFFAOYSA-N 311.732 2.654 0 1 DFAF Cc1cc(-c2nnc(S)n2N/C=C2\C=Nc3ccccc32)[nH]n1 15952537 RPRKHFCJVRZFSH-CSKARUKUSA-N 323.385 2.566 0 3 DFAF Cc1cnc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cn1 4265047 IIPNHNYLSPMLRL-UHFFFAOYSA-N 321.340 2.583 0 1 DFAF CCOC(=O)c1cc2c(OC(C)=O)ccc(OC(C)=O)c2s1 1861794 UZHLIVHDPREMDM-UHFFFAOYSA-N 322.338 2.929 0 1 DFAF COC(=O)Cc1cccc2cc([C@@H](O)CNC(C)(C)C)oc12 29317999 HKNJZHSPPKJSBG-ZDUSSCGKSA-N 305.374 2.570 0 1 DFAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@@H]2OC(CC)(CC)O[C@H]2C1 2356521324 SCHJNOIKKOXIPF-ZDEQEGDKSA-N 318.435 2.923 0 1 DFAF COC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2 26399982 JZGBUXPJTWYLOQ-VIFPVBQESA-N 311.345 2.777 0 1 DFAF COc1ccc(CC(=O)Nc2ccsc2-n2nccn2)cc1 64560442 KHIAZVHADWMRSJ-UHFFFAOYSA-N 314.370 2.519 0 1 DFAF O=c1[nH]cc[nH]c1=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1911573356 SSJDQYKQNJFRDC-UHFFFAOYSA-N 323.196 2.973 0 1 DFAF CC[C@@H](NC(=O)c1cc2cccc(C)c2n1C)C1CC(O)C1 230491357 UMOBAHWENWJOKK-YMAMQOFZSA-N 300.402 2.766 0 1 DFAF O=C1[C@@H]2CCCN2[C@H](c2cccc(F)c2)N1c1nccs1 250114049 LETNNWFVJOZFJG-STQMWFEESA-N 303.362 2.792 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(CC(=O)O)CC1)O2 587409504 VYQGHZAQINSKPM-UHFFFAOYSA-N 303.358 2.946 0 1 DFAF CC(C)[C@@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)N(C)C 587198915 QNLHLJLTGNHCGO-KRWDZBQOSA-N 315.465 2.573 0 1 DFAF Nc1cccc(O)c1-c1nc2c(Br)ccnc2[nH]1 587250699 PWWHVYGZPMFIKI-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF CSC[C@H](NC(=O)C1CCCCC1)C(=O)OC(C)(C)C 1857651397 VRKUYZOFZLZHMA-LBPRGKRZSA-N 301.452 2.756 0 1 DFAF c1coc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1 1772645540 OFZJZYWJEGCZSG-UHFFFAOYSA-N 322.372 2.578 0 1 DFAF C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1CCc1cc(CO)c(O)cc12 13600410 GNUGHFZPWKBIBQ-KBAYOESNSA-N 304.386 2.979 0 1 DFAF CC(=O)c1ccc([C@@H](O)C(F)(F)C(=O)c2ccccn2)cc1 1857767845 IFXHTEGDCFOFMO-CQSZACIVSA-N 305.280 2.836 0 1 DFAF Cc1cc(=O)n(C(=O)[C@]2(c3ccccc3)CC2(Cl)Cl)o1 103291199 WLGWBFNNTPRJFB-CYBMUJFWSA-N 312.152 2.906 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 28524398 YHIZTGNLTDPUHG-VCTBVMDOSA-N 322.445 2.656 0 1 DFAF Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1 64526738 SBNVERXJWAXIID-UHFFFAOYSA-N 311.374 2.936 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1CC(=O)C2 2356651199 FTLGXPIVXUBWLV-ZYOIDPSUSA-N 306.446 2.930 0 1 DFAF O=C(c1ccccc1F)N1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1 74379332 PCRVFVZNTRSORZ-GDBMZVCRSA-N 310.328 2.701 0 3 DFAF C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)C(=O)O)O[C@H]1CC(=O)c1ccc(N)cc1 83920977 DUCJBKUWKFIECZ-OIPARRNGSA-N 319.401 2.992 0 1 DFAF in-vitro O=Cc1ccc2c(c1)C[C@H](Cn1cc(-c3ccccc3)nn1)O2 45283456 HKYPWKBQPBPDGZ-MRXNPFEDSA-N 305.337 2.761 0 1 DFAF O=C1CS[C@@H](c2c(F)cccc2F)N1[C@@H]1[C@@H](F)C[C@H]1F 299806763 QRUVBRLEOHZXEJ-ZFWZSOMGSA-N 305.296 2.987 0 1 DFAF N[C@]1(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCOC1 587248724 VADOFTUFGLNYNN-GOSISDBHSA-N 309.369 2.716 0 1 DFAF CCOc1ccc(OCC)c(-c2nc3cnnc(O)c3[nH]2)c1 587778009 HCGOKDPRSZQNOQ-UHFFFAOYSA-N 300.318 2.523 0 1 DFAF COc1cccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1O 587785531 CASQNRSSMGSKBZ-UHFFFAOYSA-N 302.261 2.781 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1 586951270 VKHLXMGQWCAAIV-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF CCCn1ncc([C@]2(C)NCCc3c2c(C(C)C)nn3C)c1C 962914256 DTKYUXYGQWKHBQ-SFHVURJKSA-N 315.465 2.868 0 1 DFAF CO[C@@H](c1[nH]c(=NC(C)C)nc(O)c1C)c1c(F)cccc1F 1857565593 MLKOOBXJTIPUKP-CQSZACIVSA-N 323.343 2.747 0 1 DFAF O=C(OCc1cccc(OCc2ccccn2)c1)c1cn[nH]c1 1857587789 YVEMNPCJBQLLKU-UHFFFAOYSA-N 309.325 2.741 0 1 DFAF COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCN1 13747205 NQCQKRSMDNIJTR-STQMWFEESA-N 312.207 2.848 0 1 DFAF CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=C[C@@H]1C(C)C 2356464577 OUCNKNHXKXRVQX-BFYDXBDKSA-N 310.390 2.692 0 1 DFAF CCCSc1ncccc1C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1 101539092 VFUSMFPMZMCNQB-HAQNSBGRSA-N 322.430 2.957 0 1 DFAF CC=CC=C[C@H]1Cc2cc(OC(C)=O)cc(OC(C)=O)c2O1 2356307404 WENWAEWDNIXIPJ-AWEZNQCLSA-N 302.326 2.973 0 1 DFAF Cc1ccc([C@H](C(=O)NC2CCCCC2)N2CCOCC2)cc1 20108394 XTCVQJOASZBBSX-GOSISDBHSA-N 316.445 2.817 0 3 DFAF N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)c(Cl)c1 28372272 BRJCMPKFINKGJD-SNVBAGLBSA-N 319.257 2.786 0 1 DFAF CN(C)CC[C@H]1CN(C(=O)Nc2cccc(Cl)c2)CCO1 39413496 LCVSMTYCBYYWGB-AWEZNQCLSA-N 311.813 2.524 0 1 DFAF COc1cc(O)c2c(c1)C[C@H](C[C@H]1CCC[C@H](C)O1)OC2=O 85558363 VAYRODPQQZHYSC-ZKYQVNSYSA-N 306.358 2.830 0 1 DFAF c1cc(-c2nc(N[C@@H]3CCCNC3)c3sccc3n2)ccn1 223674717 SPCPBZVNDGXONZ-GFCCVEGCSA-N 311.414 2.917 0 1 DFAF C[C@@]1(c2cccc(Br)c2)N=C(N)[C@@H]2CCCCN21 96906046 QLBZERIANABSLV-GXTWGEPZSA-N 308.223 2.847 0 1 DFAF c1cncc(OC[C@@]23COC[C@@H]2CN(Cc2cccs2)C3)c1 299842053 CASNXUMVYOXGMP-WMLDXEAASA-N 316.426 2.671 0 1 DFAF COCc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587457077 ZIUXPMDABIXKPP-SJKOYZFVSA-N 300.310 2.923 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CCN(CC)C(=O)C1)CC2=O 587475371 KZAKULMMVKDHMH-SFHVURJKSA-N 317.385 2.691 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2cnc3ccccc3c2[nH]1 587195195 SADDCSFWNUXLON-UHFFFAOYSA-N 304.357 2.943 0 1 DFAF COC(=O)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1OC 587139824 ZAEOXOSDZAYSDP-UHFFFAOYSA-N 315.304 2.746 0 1 DFAF c1nc2cc(NC3=NC[C@]4(CN5CCC4CC5)O3)ccc2s1 1772587491 GIXVQDNIPFHYIN-MRXNPFEDSA-N 314.414 2.559 0 1 DFAF Cc1ccc(NC(=O)[C@H](Cc2cccs2)C(=N)NO)cc1 13467908 XUDIJJWONVUZSB-CYBMUJFWSA-N 303.387 2.810 0 3 DFAF c1cc(-c2cncnc2)cc(-c2ccn(C[C@H]3CCNC3)n2)c1 19840479 UTUYZKHJWZCMQI-AWEZNQCLSA-N 305.385 2.617 0 1 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)CC(=O)C[C@]5(C)[C@@H]3C[C@@H]1[C@@H]2C4 169303874 RKZINGVHBJRIMM-TVRUUFEMSA-N 318.457 2.789 0 1 DFAF CCCOc1cc(CN(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 169705877 LTPWQNAJIGIQFZ-UHFFFAOYSA-N 315.417 2.737 0 1 DFAF O=c1[nH]nc(Cc2cccc(CN3CCCC3)c2)c2c1CCCC2 167299033 GWLRMXFRTFHQBU-UHFFFAOYSA-N 323.440 2.835 0 1 DFAF NC[C@]1(c2cccc(Cl)c2)CC[C@@H](n2ncccc2=O)CC1 167669725 JCFHGSIDGCTBMB-JCNLHEQBSA-N 317.820 2.909 0 1 DFAF COc1ccccc1CNC(=O)[C@@]1(C)CON=C1c1ccccc1 767836 CPCNRQKPBLIWGC-IBGZPJMESA-N 324.380 2.752 0 1 DFAF COC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C[C@@H]2CC[C@H]1N2 28383086 LMRGRSBZWRBHCS-DGAVXFQQSA-N 324.218 2.846 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@H]1CC[C@@H]2O 2356476247 FOISOSPAXRXEBA-XLZXFOMVSA-N 306.446 2.930 0 1 DFAF COc1ccc(Cl)cc1NC(=S)NCC(C)(C)C(=O)O 26488872 HXSOCNPXTHPATD-UHFFFAOYSA-N 316.810 2.746 0 1 DFAF COc1ccc(-c2cn(-c3ccc(OC)c(OC)c3)nn2)cc1 28567799 NIXBFHAKNDBIBI-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF NC(=O)c1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2 64541192 ARRBJEQXRLEBFJ-UHFFFAOYSA-N 321.315 2.874 0 1 DFAF C[C@@H]1[C@H](O)CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CC[C@]4(C)CO)C[C@]132 2356791267 INFSJTQGRIEHHW-HELQFGGMSA-N 306.446 2.787 0 1 DFAF CNC[C@H](O)[C@H](c1ccccc1)n1ccc2cc(OC)ccc21 38207673 CIJDFRPQIGEUOQ-OALUTQOASA-N 310.397 2.820 0 1 DFAF COc1ccc([C@H]2COc3cc(O)c(OC)cc3C2=O)cc1 3201659 ATJOEOCIJVXNEH-CYBMUJFWSA-N 300.310 2.768 0 1 DFAF biogenic CON(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 36271113 KWHGMPGPUYLMAE-CAOSSQGBSA-N 322.836 2.926 0 1 DFAF COc1cc2c(cc1O)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 14763371 JRYTYXYXIADWNT-BMLIUANNSA-N 314.293 2.739 0 1 DFAF biogenic O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1Cc1ccccc1 82154972 OBAAYNJSNCJSGA-UHFFFAOYSA-N 318.336 2.541 0 1 DFAF O=Cc1ccc2c(c1)C[C@H](Cn1cc(Cc3ccccc3)nn1)O2 45283525 DCBPSBPIEZGWPC-GOSISDBHSA-N 319.364 2.685 0 1 DFAF O=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1 49071976 BKFZBOYAKKRCFR-KRWDZBQOSA-N 314.360 2.986 0 1 DFAF CN(C)C(=O)n1nnnc1Cc1ccc(Oc2ccccc2)cc1 96258105 DVTFOUNGCJJHLN-UHFFFAOYSA-N 323.356 2.586 0 1 DFAF C[C@@]1(CN2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587519282 XTAWFSFFRTYYOE-IBGZPJMESA-N 315.413 2.622 0 1 DFAF CC1(C)OC(=O)C(c2nc3ccc(C(F)(F)F)cc3[nH]2)=C1N 587255629 TZPALWDFOXNLHO-UHFFFAOYSA-N 311.263 2.587 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](C(=O)C(F)(F)F)CC2=O 587461899 NWUOIMOVSRJNRD-NSHDSACASA-N 302.248 2.810 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(N(C)C)s1)[C@@H](C2)C3=O 587453110 PTQYSDWCTRABAY-ZUZCIYMTSA-N 316.382 2.706 0 1 DFAF CC[C@@]1(c2c[nH]ccc2=N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433667 SXLCMHIWTWHEIE-KZULUSFZSA-N 310.353 2.556 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3cnncc3[nH]2)c(N)cc1F 587136631 TWAROLCPGJVEKM-UHFFFAOYSA-N 301.325 2.919 0 1 DFAF CSCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 5963344 FAYQFPDHAIIMSN-UHFFFAOYSA-N 304.415 2.571 0 1 DFAF Cc1c(C2=NNC(=O)S[C@H]2C)ccc2c1C(C)(C)C(=O)N2 13447628 ZWMBULGGUOBJFZ-QMMMGPOBSA-N 303.387 2.774 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@]3(O)c4ccccc4N(C)[C@@H]23)cc1 1857570469 PEZGUXRMFBFIPM-PMACEKPBSA-N 322.408 2.895 0 1 DFAF N[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1 58568310 NDENTRIWSKFVRD-QGZVFWFLSA-N 324.359 2.724 0 1 DFAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[C@H](C)O 116343369 MZODADHVCMQGRL-VIFPVBQESA-N 318.377 2.619 0 1 DFAF CN(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 27304841 CNOYGCOPXSTHED-ZJIFWQFVSA-N 306.837 2.995 0 1 DFAF Cc1[nH]c2ccccc2c1CCN1CCN(c2ncccn2)CC1 20449440 IFDPAXUDBRDBOG-UHFFFAOYSA-N 321.428 2.631 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C)c(F)c2)C1 61930011 IQFAYMOPRQMMRQ-KRWDZBQOSA-N 306.381 2.513 0 3 DFAF CC(C)N(C[C@@]1(C2=NCCN2)Cc2ccccc2N1C)C(C)C 29340510 XNRLQLYOOWQLOX-LJQANCHMSA-N 314.477 2.538 0 1 DFAF O=C(O)c1cc(N(Cc2ccsc2)Cc2ccco2)n[nH]1 43014850 GARCZYVSFNZCAR-UHFFFAOYSA-N 303.343 2.969 0 1 DFAF O=C1C[C@H](c2ccc3c(c2)OCO3)Oc2cc(O)cc(O)c21 40393043 SCYVPEQZLVCGHG-CYBMUJFWSA-N 300.266 2.533 0 1 DFAF c1ccc(N2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1 95566058 QAKLMWOQBSJAHB-UHFFFAOYSA-N 310.397 2.780 0 1 DFAF Cc1ccncc1N1CCN(c2ccnc(N3CCCC3)c2)C1=O 148397701 BJMRHDMVLPJAKV-UHFFFAOYSA-N 323.400 2.832 0 1 DFAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 255204698 CXGDRQWRJUSSAR-WCPCNZKUSA-N 308.462 2.722 0 1 DFAF Cc1noc(C)c1-c1cncc([C@@H]2CCCN2Cc2ncc[nH]2)n1 257247358 IYQKSVFDIIUJJA-HNNXBMFYSA-N 324.388 2.809 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCO)N1 587825855 ITXGQYIIJXJADH-OQPBUACISA-N 302.187 2.720 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C(=O)OCCC(C)C)[C@@H](C2)C3=O 587441267 JQPGQIBPGIZGQR-SCLBCKFNSA-N 318.369 2.791 0 1 DFAF Cc1ncc(-c2nc3cncnc3[nH]2)c(C)c1Br 586979228 JXGAAXXIENNLNP-UHFFFAOYSA-N 304.151 2.794 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2C)N1 587760066 NWAXKUBOWPZUNT-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(N)ncc2[nH]1 587233018 HRKWJEWUVJVNDC-UWVGGRQHSA-N 317.393 2.701 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C(=O)O)nc1)O2 587392969 ABDYBAZXYUZLCZ-QGZVFWFLSA-N 312.325 2.551 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC3=CNNC3=C2)N1 962964840 YEVSLDJJBPEINN-ORAYPTAESA-N 304.397 2.733 0 1 DFAF O=CN(O)CCCCCNC(=O)c1ccc2ccccc2c1 13588982 XJJOWJIZRQKXPU-UHFFFAOYSA-N 300.358 2.588 0 1 DFAF CC1(C)C=C(n2ccccc2=O)c2cc(C(=O)O)ccc2C1=O 13832164 LETHXMBHEPVAFK-UHFFFAOYSA-N 309.321 2.658 0 1 DFAF NCCCC[C@H]1CN=C(S)N1CC1(c2ccccc2)CC1 15952352 PCKURHWZBYEWOI-HNNXBMFYSA-N 303.475 2.817 0 3 DFAF CONC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169372531 XCODHUHUZYGDMD-XGUBFFRZSA-N 308.809 2.584 0 1 DFAF CON/C=C(/C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 3125162 VGMAGZYHPLSLFU-TWGQIWQCSA-N 303.145 2.556 0 1 DFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)C=C1 2356410872 DEXMUHWUAXCBRB-AEEMCCEDSA-N 318.457 2.976 0 1 DFAF Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O 27861025 WBLKNEZNJUATQB-UHFFFAOYSA-N 302.337 2.762 0 1 DFAF Cc1ccc(S(=O)(=O)n2c(N)nc3cc(C)c(C)cc32)cc1 61947374 XLIIDMLPBLNVLH-UHFFFAOYSA-N 315.398 2.781 0 3 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@@H]3CC[C@@H]12 26387511 YHFQMWFGXWPJJT-HDVHJVKVSA-N 303.446 2.987 0 1 DFAF CCN(C)c1ncc(C(=O)N(C)CC(C)C)c(-c2ccco2)n1 82142193 MGXRIGLABBFOFK-UHFFFAOYSA-N 316.405 2.921 0 1 DFAF COC(=O)c1cc2c(o1)CCCN1CCC3=CC[C@@H](OC)C[C@@]321 85855951 DAPYBMFGKSROPI-FZKQIMNGSA-N 317.385 2.649 0 1 DFAF CN(Cc1cn([C@H]2CCCC[C@@H]2O)nn1)CC1CCCCC1 82150734 MKHAMIMFRFFINU-IRXDYDNUSA-N 306.454 2.766 0 1 DFAF COc1cc2c(cc1O)CCCN1CC[C@@H]3C=C[C@H](OC)C[C@@]231 238743795 YWEWDVPBCRELRV-DOXZYTNZSA-N 315.413 2.839 0 1 DFAF O=C(NC1(CO)CCCC1)c1cc(OCC2CC2)c(Cl)cn1 146291011 VVSLOLQACRQTPX-UHFFFAOYSA-N 324.808 2.559 0 1 DFAF O=C1CS[C@H](c2cc(O)cc(O)c2)N1c1ccc(O)cc1 96915205 UPZDZVPTSGJXLC-OAHLLOKOSA-N 303.339 2.582 0 1 DFAF CC(C)NC1=N[S@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 253635197 CYJLRANDSKDHDP-IBGZPJMESA-N 319.217 2.793 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](CC(=O)O)[C@@H]1C)O2 587406008 CHNUGWUNJOXFNJ-DINDLPBHSA-N 303.358 2.802 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 587117084 GTOWRJCKBTVNPN-UHFFFAOYSA-N 306.251 2.859 0 1 DFAF NCc1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 587246282 OOMLKMQCMFTNOL-UHFFFAOYSA-N 303.163 2.846 0 1 DFAF Cc1[nH]c2c(C(=O)O)cccc2c1OC(=O)c1ccccc1N 587638404 PBMXPNMDNSCTKF-UHFFFAOYSA-N 310.309 2.976 0 1 DFAF CC(=O)N[C@@H](Cc1nc2cc(C)cnc2[nH]1)c1ccc(C)cc1 587216506 COSAULRJZGAGFH-HNNXBMFYSA-N 308.385 2.995 0 1 DFAF Cc1cccnc1[C@H]1CCCc2nc3nc(O)nc(O)c3cc21 587556388 ANOFZSMDRMLNOF-JTQLQIEISA-N 308.341 2.608 0 1 DFAF Cc1cc2c(cc1F)[C@](CO)(c1ccc(F)cc1F)NCC2 962096049 ZGIUXNGSOIHHAG-KRWDZBQOSA-N 307.315 2.794 0 1 DFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cccc3cc[nH]c23)N1 962762381 IVEPWXSEDPVVII-YOEHRIQHSA-N 310.328 2.995 0 1 DFAF CCOc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13153101 RXPRTPLKUKKLMV-DRABBMOASA-N 301.342 2.547 0 1 DFAF Nc1nc(N)c2nc(Sc3cccc4ccccc34)cnc2n1 13207345 XEQPDASMRAAIFW-UHFFFAOYSA-N 320.381 2.889 0 1 DFAF CCN(C)C(=O)N1C[C@H](c2ccc(Cl)cc2Cl)[C@@H](N)C1 14958670 OZVGISLZEFJBLP-YPMHNXCESA-N 316.232 2.792 0 1 DFAF COc1ccccc1CNC(=O)[C@]1(C)CON=C1c1ccccc1 767835 CPCNRQKPBLIWGC-LJQANCHMSA-N 324.380 2.752 0 1 DFAF Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12 103245722 AUIUHHYHJAGFBH-UHFFFAOYSA-N 306.329 2.807 0 1 DFAF Clc1cccc(COc2ccc3c(c2)CCc2nnnn2-3)c1 103217799 MJVNYGFSTSDYTL-UHFFFAOYSA-N 312.760 2.993 0 1 DFAF COc1cc2c(cc1O)[C@H](OC)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@H]21 2356445566 FROIJVWPOYZBHB-NRSFXHEJSA-N 317.385 2.562 0 1 DFAF O=C1NC(=O)/C(=C/c2ccc(-c3cc(O)ccc3O)o2)S1 35962285 VCBZVSWEFHPAJX-SDQBBNPISA-N 303.295 2.682 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@H]2O 254015171 CXGDRQWRJUSSAR-DYUWNPCZSA-N 308.462 2.722 0 3 DFAF O=C(O)c1cc(F)cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586904219 RYSDZDQSRYOARR-SMDDNHRTSA-N 312.300 2.969 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2cccc(C(=O)O)c2[nH]1 586962791 AQPXYWWPTOSXEV-MRVPVSSYSA-N 300.343 2.904 0 1 DFAF COc1cccc(OC[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587400500 QCZQXUKZOBJQAI-AWEZNQCLSA-N 313.353 2.999 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccnc(O)c2[nH]1 587070014 OUSXMGRPZQSSBH-JTQLQIEISA-N 302.765 2.602 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3CC(=O)OC3(C)C)nc2c1 586907189 URAFWXZSXVFJRQ-QMMMGPOBSA-N 322.748 2.812 0 1 DFAF CN(C)C1=C[C@]2(CC(C)(C)C1)NCCc1c(C(=O)O)cccc12 963136138 YRAYHEAPHGQRAM-LJQANCHMSA-N 314.429 2.991 0 1 DFAF C/C=C(/C)C(=O)Oc1cc(C)ccc1[C@@]1(COC(C)=O)CO1 12153377 XRTYDFQPBORLIK-OMLDUKLJSA-N 304.342 2.655 0 1 DFAF biogenic COC(=O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3[C@@H]2C1 13472603 RBHAKXWQKABHBO-JTQLQIEISA-N 314.128 2.815 0 1 DFAF CC(C)COC(=O)Nc1cccnc1C(=O)Nc1nccs1 13521836 ZQXDSFJLWUTJIJ-UHFFFAOYSA-N 320.374 2.995 0 1 DFAF Fc1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1 169309701 GVEGTVYNXVDZDB-UHFFFAOYSA-N 311.345 2.837 0 1 DFAF CN1c2ccccc2[C@@]2(O)C(=O)[C@@]1(C)[C@@H]1Cc3ccccc3[C@@H]12 169354935 OQRGYEPYQTUFPV-VUBSUSDNSA-N 305.377 2.622 0 1 DFAF c1ccc(-c2nn3cnnc3s2)c(OCC2CCOCC2)c1 1857573301 MNRXNJIUAVYGJI-UHFFFAOYSA-N 316.386 2.658 0 1 DFAF O=C(NCc1ccccn1)c1coc2nc3ccccc3nc12 3050339 DTNLVZUYCIDIAV-UHFFFAOYSA-N 304.309 2.701 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)C(C)C 31163845 LZPFFKBGBPBJAW-WGASIIMUSA-N 309.406 2.554 0 1 DFAF Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1 64235658 XVSGVXXZKSGHBM-UHFFFAOYSA-N 314.437 2.805 0 1 DFAF COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cccn3)O2)cc1 96018634 NPTAKLAKKSISAY-IAGOWNOFSA-N 300.358 2.771 0 3 DFAF c1ccc2cc(-n3ccc(OCCN4CCOCC4)n3)ccc2c1 95555928 WCZLJWBBNSGTEU-UHFFFAOYSA-N 323.396 2.737 0 1 DFAF CCOc1ccccc1OCc1nc2ccc(C(=N)N)cc2[nH]1 587780640 WUNZDEUKXCDROM-UHFFFAOYSA-N 310.357 2.825 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)C[C@H]1C)[C@@H](C2)C3=O 587451833 RPNDLDAEGUWGLC-TYPVXIKTSA-N 316.353 2.702 0 1 DFAF CN(C)/C=C/[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571575 LZLOKTGAAGXPRH-UFXRLHEYSA-N 311.337 2.798 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(C)cc21 587401597 SVTHUOALKQURFF-GOSISDBHSA-N 308.337 2.698 0 1 DFAF COc1ccc2c(c1)C[C@@H](n1c(CCN)c[nH]c1=S)CS2 13681218 KQBAZPJJAJYJNO-GFCCVEGCSA-N 321.471 2.945 0 1 DFAF COC(=O)c1cc(=O)c2ccc(C(=O)c3ccccc3)cc2[nH]1 169314538 BDBQTBUISHNQGF-UHFFFAOYSA-N 307.305 2.546 0 1 DFAF CCN(CCC(=O)Nc1cccnc1)C(=O)c1ccc(F)cc1 1857544164 PDUXWWYHBLIGGM-UHFFFAOYSA-N 315.348 2.712 0 1 DFAF C[C@@]1(CO)C=C2CC[C@H]3[C@@](C)(C[C@H](O)C[C@@]3(C)CO)[C@@H]2CC1 1857605521 DYUNUXMJQNSQCH-VWQYPGANSA-N 308.462 2.891 0 1 DFAF CCCN(C[C@@H](C)O)[C@H]1CCc2cc(OC)c(OC)cc2C1 58475436 HRJACMZUAXVAOH-CJNGLKHVSA-N 307.434 2.654 0 1 DFAF O=C(NCc1ccccc1)c1cnc2nc(Cl)ccc2c1O 28526115 VNGHXOZGXJAGKH-UHFFFAOYSA-N 313.744 2.919 0 1 DFAF COC(=O)c1ccc(Oc2ccc(OC)c(OC)c2)c(N)c1 28957242 GZPJRSXMGVPNNS-UHFFFAOYSA-N 303.314 2.865 0 1 DFAF Cc1c2c(c(CO)n1-c1ccccc1)[C@@](C)(C(N)=O)CC2(C)C 28012793 YGORXXPVODJCCZ-IBGZPJMESA-N 312.413 2.702 0 1 DFAF COC(=O)/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1 28862670 NSNHXTZJAAXIBZ-MDZDMXLPSA-N 307.305 2.673 0 1 DFAF COC(=O)[C@H]1Cc2c(n(C)c3ccccc23)[C@H](c2ccccc2)N1 62339315 ZRPFXMVEESNOOZ-AEFFLSMTSA-N 320.392 2.955 0 1 DFAF O=C(O)[C@@H]1CS[C@@H](c2ccco2)N1C(=O)Cc1ccccc1 71315846 OIIMJMBPFCFPLE-WFASDCNBSA-N 317.366 2.550 0 1 DFAF CN(C)C(=O)n1nnc(Cc2ccc(Oc3ccccc3)cc2)n1 96258104 AVDFZLFJWQWETE-UHFFFAOYSA-N 323.356 2.586 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1N(C)C(=O)OCCCCCc1ccccc1 96914168 CAYLRBLIBMYWAO-DZGCQCFKSA-N 305.374 2.782 0 1 DFAF CC(=O)O[C@H]1C=C(C)[C@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1 299841476 ZZBZHOQMFCQILR-XCZWBLEGSA-N 308.374 2.613 0 1 DFAF Nc1cccc(C(=O)O)c1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587248434 PQDFOGVATCJPTN-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)c(C)nn1C)O2 587376974 FCJDNTDHLXOUOE-GFCCVEGCSA-N 305.765 2.979 0 1 DFAF C[C@@]1(c2ccccc2)C=Cc2nc3nc(O)nc(O)c3cc2C1 587562237 SRWDBKXSPPZQDX-GOSISDBHSA-N 305.337 2.963 0 1 DFAF N[C@@H](N=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587139998 CRCYCCNIRWQJOS-AWEZNQCLSA-N 300.293 2.585 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccnnc1 587588680 ULZUIOIMGADWNM-MAUKXSAKSA-N 320.304 2.885 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccnc(N)c2[nH]1 587233274 LCMWKJJJJNJJFW-VHSXEESVSA-N 317.393 2.701 0 1 DFAF N=C(N)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587088114 IWQXDORPFUKATP-VIFPVBQESA-N 305.332 2.597 0 1 DFAF O=C1c2ccccc2C2=NC(=S)N[C@H](c3cccc(O)c3)[C@@H]12 169726058 OAQVNUORXNXHMY-ZIAGYGMSSA-N 308.362 2.623 0 1 DFAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@@H](C)[C@@]21C 2356450611 BJZDFNTVEARZNU-OLORORNXSA-N 320.385 2.551 0 1 DFAF CO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)[C@H]1c1ccccc1 8828628 UBQMRCXMRUPLFK-REQDGWNSSA-N 304.371 2.752 0 1 DFAF CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(C)(C)O[C@]34[C@H](CO)CO[C@H]1[C@@H]24 2356409632 OCXMPIIXPZZNOJ-XMEMWODOSA-N 308.418 2.506 0 1 DFAF COc1cc(NC(=S)N2CCCC2=O)c(OC)cc1Cl 66100006 FZXMFCCKMJPHRH-UHFFFAOYSA-N 314.794 2.676 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ncc(C)cc23)[C@@H](c2ccccc2)N1 28867650 PTNVDZVVXRODCI-HZPDHXFCSA-N 321.380 2.648 0 1 DFAF CNCC(=O)OCC(=O)Oc1c(C(C)C)cccc1C(C)C 1911577738 BGTVTRPCJVROOC-UHFFFAOYSA-N 307.390 2.601 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)N2 71333338 KBQYUSHZGAYDMU-NHHQBKKCSA-N 317.429 2.646 0 1 DFAF CC(C)C[C@H](N)[P@](=O)(O)C(=S)NCc1ccccc1 49068945 QTLJLOZJEOMKCF-GFCCVEGCSA-N 300.364 2.662 0 1 DFAF O=c1c(-c2cccnc2)c[nH]n1-c1ccc(-c2ccccc2)nn1 96172350 YCAMWTXSGMMTNB-UHFFFAOYSA-N 315.336 2.685 0 1 DFAF CC(C)CNc1nccn2c(-c3ccc(C(N)=O)cc3)cnc12 299868622 RYAYRFWSCLJZLA-UHFFFAOYSA-N 309.373 2.563 0 1 DFAF CC[C@H](C)NC(=O)c1nc(-c2ccccc2Cl)cnc1N 473096830 AQKKICGOSBEFTN-VIFPVBQESA-N 304.781 2.908 0 1 DFAF COC(=O)c1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2n1 587196262 RPJWXVHNLKIYOH-LLVKDONJSA-N 324.384 2.962 0 1 DFAF CS(=O)(=O)/C=C\c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586923475 MNLCTQQKEGZHBI-IHWYPQMZSA-N 308.256 2.736 0 1 DFAF O=C(CCCc1nc2ccnc(O)c2[nH]1)c1ccc(Cl)cn1 587080304 BOUQIWYLKSFODS-UHFFFAOYSA-N 316.748 2.918 0 1 DFAF Cc1nccc2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc12 587035783 ZZDXGDUTIFEKSE-UHFFFAOYSA-N 312.398 2.747 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOc3ccc(O)cc31)O2 587414554 VURLOGDBGKJZKZ-SFHVURJKSA-N 311.337 2.926 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(C)nc2[nH]1)C(C)C 586932188 BYISVXYZVDQAFD-ZDUSSCGKSA-N 324.450 2.683 0 1 DFAF Cc1c(F)ccc2c1[C@](C)(c1ccc(C(N)=O)s1)NCC2 962090966 JVNYSZWGFJLLSD-INIZCTEOSA-N 304.390 2.704 0 1 DFAF Cc1cccc(C[C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)n1 962906376 XZZNZRBKBFVOAJ-YJBOKZPZSA-N 314.360 2.586 0 1 DFAF Cc1cc(F)c2c(c1)[C@]1(NCCc3ccc(F)c(C)c31)C(=O)N2 962149523 WVEGHGXZDUNAEB-GOSISDBHSA-N 314.335 2.923 0 1 DFAF O=C1CC[C@]2(c3ccccc3)OC[C@@H]([C@@H](O)c3ccccc3)N12 5809974 GTDYMQIQQZTEQW-YTQUADARSA-N 309.365 2.594 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(C1)C(=O)C[C@@H]32 14492770 BSGGRZQAABTTBE-FMBRTJOZSA-N 302.414 2.914 0 1 DFAF endogenous,in-man O=C(O)COc1c(C(=O)O)sc2c1cnc1ccccc12 14955012 QWNRZKZAHPZKHJ-UHFFFAOYSA-N 303.295 2.611 0 1 DFAF CC(C)NCc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1 167329573 OJKSVLGHQVHULZ-UHFFFAOYSA-N 311.429 2.738 0 1 DFAF Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1 1857609153 UHWPAPQJAJGBDT-UHFFFAOYSA-N 323.352 2.503 0 1 DFAF CC1(C)[C@@H](C(=O)N2CCc3n[nH]cc3C2)[C@@H]1c1ccc(F)cc1 1857642496 QVCDNJXDFBDGEU-JKSUJKDBSA-N 313.376 2.873 0 1 DFAF COC(=O)CN1C(=O)[C@@H](Nc2ccccc2)CCc2ccccc21 53242989 DAULZUHKAQGJHO-INIZCTEOSA-N 324.380 2.620 0 1 DFAF CCOC(=O)CSc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C 101836201 ZNMKSGIVCSDKRG-VFZGTOFNSA-N 307.419 2.702 0 1 DFAF Cc1cnc2c(NCCN)nc3cc(-c4ccc[nH]4)sc3n12 28950712 DDOFIMMBCNWUIK-UHFFFAOYSA-N 312.402 2.618 0 1 DFAF NCCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12 64580643 LBXNLSJFSBBCKI-UHFFFAOYSA-N 322.368 2.786 0 1 DFAF CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356575536 RLHBOLBJLORGTA-KSZLIROESA-N 316.445 2.935 0 1 DFAF COc1cc2c(cc1C)C(=O)C[C@H]1C2=CC(=O)[C@H](O)C1(C)C 15147420 BTDAOPUGXVSATO-GUYCJALGSA-N 300.354 2.559 0 1 DFAF biogenic C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc[nH]2)N1 587789567 DVSQTFDPZBNZBI-CPFSXVBKSA-N 310.170 2.935 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nccn1C 587871465 IDMUTKCUZWOPLK-UHFFFAOYSA-N 314.320 2.510 0 1 DFAF CCn1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(=O)OC)n1 587635090 DCNXGYQKDFQBCI-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cncnc2[nH]1 587121232 YPGOXMKAHYADTJ-UHFFFAOYSA-N 322.172 2.781 0 1 DFAF C[C@@H]1OC(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1C 587536848 XFUJUVXXQXPKRX-LDLUMPKVSA-N 300.354 2.851 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cccnc1OC)[C@@H](C2)C3=O 587435169 DIHDITSLVBANMN-UGSOOPFHSA-N 311.337 2.762 0 1 DFAF Cc1sc2c(c1C)CCN[C@]2(C)c1cccnc1C(=O)O 963025714 OUJPERIIPFKXIO-MRXNPFEDSA-N 302.399 2.867 0 1 DFAF Cc1ccnc2c1CCN[C@]2(C)CC(=O)NC1CCCCCC1 963077149 VLNGHXDIXDMROT-LJQANCHMSA-N 315.461 2.980 0 1 DFAF CCCC(=O)N1CCC[C@@H](C(=O)c2ccc(OC)c(OC)c2)C1 11816400 GIYCMZSKVKGCHD-CQSZACIVSA-N 319.401 2.925 0 3 DFAF CCOC(=O)C1=C(C)c2ccccc2O[C@]1(C)C(=O)OCC 13813756 RAAVMYILIVDPGO-KRWDZBQOSA-N 304.342 2.737 0 3 DFAF O[C@@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1 1857566251 YGACXVRLDHEXKY-LRHZJYQRSA-N 316.376 2.894 0 1 DFAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(CC1CCCCC1)C2 2356316379 DBARSVOWDWGNRU-GOSISDBHSA-N 317.477 2.973 0 1 DFAF Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CC3)cc12 8584253 PGJIKOYRDPOIMG-UHFFFAOYSA-N 311.385 2.728 0 1 DFAF CCN(CC)CCN[C@H]1c2ccccc2OCc2ncccc21 22590449 BXCYELSSZNDSFJ-LJQANCHMSA-N 311.429 2.995 0 1 DFAF O=C(c1ccccc1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26169523 VVMFFJIQUJOEGA-GOSISDBHSA-N 320.392 2.659 0 1 DFAF c1ccc2c(c1)CCN([C@@H]1CCCN(CCCn3cccn3)C1)C2 22925701 YYACDOSVQPOTNC-HXUWFJFHSA-N 324.472 2.796 0 1 DFAF Cc1cccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)c1 26158268 FRMCQCCGGBDOPZ-UHFFFAOYSA-N 301.781 2.902 0 1 DFAF Cc1cccc(C)c1Nc1c2cncn2c2ccccc2[n+]1N 26569636 AIQRUJJQVYKSQZ-UHFFFAOYSA-O 304.377 2.849 0 1 DFAF CN(C)CCc1cccc(NS(=O)(=O)c2ccccc2)c1 36093371 MOFALKNIGCDQQJ-UHFFFAOYSA-N 304.415 2.592 0 1 DFAF C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccc(F)cc1 40848960 HYVZYASDRIAOPU-VFZGTOFNSA-N 310.394 2.635 0 1 DFAF CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3c2ccccc2)nc1 96064712 UNTFMVXXQRJSKD-IRXDYDNUSA-N 322.412 2.813 0 1 DFAF C[C@@]12CC[C@@H](O)C(CO)(CO)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 238756832 AFGDEAFJDXIVRK-CWHZZVQRSA-N 320.473 2.581 0 1 DFAF C=CCN(C1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149033552 JKPQUPJWDOHLEB-OAHLLOKOSA-N 311.433 2.967 0 1 DFAF COc1ccc2[nH]c(C(=O)NCC3(N)CCCCC3)cc2c1 299852307 QDODBXQSZKLTRQ-UHFFFAOYSA-N 301.390 2.568 0 1 DFAF CC(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587960865 GDDCFNPRCINQDV-UHFFFAOYSA-N 308.337 2.983 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)Oc3ccccc31)O2 587408881 PEGQNCQTSXPLPY-SFHVURJKSA-N 309.321 2.747 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(OC)cc(C)c3N)[nH]c12 587249990 QSBFVSUAEMRCGB-UHFFFAOYSA-N 311.341 2.916 0 1 DFAF COC(=O)c1cc2c(Oc3ccc4[nH]ccc4c3)ncnn2c1 13684217 JESDZVSHYKKMCA-UHFFFAOYSA-N 308.297 2.790 0 1 DFAF CCOC(=O)COC1=NN(c2cccc(C(F)(F)F)c2)CC1 1564406 CZWAWPPPJPJWOV-UHFFFAOYSA-N 316.279 2.809 0 1 DFAF CC(C)CN1CCOC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 2356299269 DICGTUXZKKTPSQ-ZDUSSCGKSA-N 318.339 2.836 0 1 DFAF O=C(O)c1ccc(CN2CCOc3ccc(F)cc3C2=O)cc1 103595917 VBHZYXDLQDOHLS-UHFFFAOYSA-N 315.300 2.559 0 1 DFAF Cc1ccccc1Cn1c(C)c(C(=O)NCC(C)C)sc1=O 61904298 DWDZOBMVIBLEMB-UHFFFAOYSA-N 318.442 2.961 0 3 DFAF COc1c2cc3c(cc2nc2occc12)O[C@H](C(C)(C)O)CO3 2356637322 OXDIHTWLYDWMMZ-AWEZNQCLSA-N 315.325 2.900 0 1 DFAF CC(C)n1cc(CN2CCN(C)[C@H](CCO)C2)c2ccccc21 36379975 NUHSFPCVQZCFES-QGZVFWFLSA-N 315.461 2.721 0 3 DFAF N=C(N)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1 40953951 MCSQARLMPFFKPA-UHFFFAOYSA-N 314.341 2.517 0 1 DFAF O=C1C[C@@H](COc2nc(-c3ccccc3)cc3ncccc23)CN1 141966935 CLGXSINKRAYEPJ-CYBMUJFWSA-N 319.364 2.812 0 1 DFAF c1cc([C@H]2CNCCO2)ccc1Nc1ncc2c(n1)CCCC2 149963106 QWCUCKARYHZERF-QGZVFWFLSA-N 310.401 2.760 0 1 DFAF O=C(Nc1ccc(Br)cc1)O[C@H]1CN2CC[C@H]1C2 253651284 OXEQYIPQOXHENY-CABZTGNLSA-N 311.179 2.702 0 1 DFAF NC(=O)c1ccc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1 254093764 QGEMISSKSNIODJ-IJEWVQPXSA-N 311.360 2.595 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cccc(F)c2[nH]1 586962998 WEHDJXZKVFGWJK-LURJTMIESA-N 305.338 2.633 0 1 DFAF COc1ccc(C=O)c2cc(-c3nc4cnc(N)cc4[nH]3)oc12 586903386 JRMWMYLYSZIPOP-UHFFFAOYSA-N 308.297 2.774 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1CCCO1 587614022 BGKOAKHSZZKWKL-MPGHIAIKSA-N 312.321 2.901 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(N)ccnc2[nH]1 586917020 QSZNLBMJCZKMJJ-XIKOKIGWSA-N 322.368 2.757 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](C)N)[C@@H](C2)C3=O 587433336 QSVVHMJDXAHPRG-VZMUKZCBSA-N 309.365 2.685 0 1 DFAF COC(=O)CC[C@H](C(=O)OC)c1cc2c3c(cccc3n1)CC2 587215066 ZYJMWROVJRLQQL-ZDUSSCGKSA-N 313.353 2.543 0 1 DFAF CCc1cc(O)nc(SCc2nc3c(C)nccc3[nH]2)n1 586966722 LXVDTLNQFOVSEK-UHFFFAOYSA-N 301.375 2.617 0 1 DFAF C[C@]1(c2cc(F)c(N)c(F)c2)NCCc2c(C(=O)O)cccc21 963125810 UYRGRDIQROVDKV-QGZVFWFLSA-N 318.323 2.654 0 1 DFAF Cc1cccc(-c2ncnc3c2cnn3CCN2CCCCC2)n1 207175216 FMFYSMATTDTLIX-UHFFFAOYSA-N 322.416 2.683 0 1 DFAF CCCC[P@](=O)(O)C[C@@](O)(CN)c1ccc(Cl)cc1 13743037 KHMHPHVZKJRYNS-ZDUSSCGKSA-N 305.742 2.557 0 1 DFAF COc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)C(F)(F)F)CC3 13777752 RGOMYKKRZRSDPU-MRVPVSSYSA-N 312.291 2.712 0 1 DFAF C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 14615084 NICDFCNOCPZHTJ-FPNLOETNSA-N 308.462 2.867 0 1 DFAF endogenous,in-man CO[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccccc3)oc2c1 169161303 YBQLQSNCVDNNSK-HNNXBMFYSA-N 321.336 2.734 0 1 DFAF Cc1cc(N2C(=O)[C@H]3[C@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)no1 168091139 ZUKHTAIFRSERHP-WDTWZTHCSA-N 322.364 2.912 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)C(=O)OC)CC2=O 204615678 BTKPRJIAUNVBQO-DYZYQPBXSA-N 306.358 2.878 0 1 DFAF COc1ccc2cc(C(=O)N[C@H](C)c3ccncn3)cnc2c1 1857613798 XZBFTNHGSVBGRM-LLVKDONJSA-N 308.341 2.524 0 1 DFAF CCn1c(=S)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O 100671884 RAEFCPOUYOTOSM-UHFFFAOYSA-N 300.387 2.962 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCc1cccc(F)c1 101591978 HDZWTAJVYGVJEQ-IPVIPFDQSA-N 311.400 2.519 0 1 DFAF O=c1c2cc(O)ccc2nc2n1Cc1cc3ccccc3nc1-2 28455465 SRCMGWZWSYYWCF-UHFFFAOYSA-N 301.305 2.679 0 1 DFAF CCOC(=O)c1noc2nc(C)nc(NCc3ccc(C)o3)c12 21539081 RTLQDBZCNITRHG-UHFFFAOYSA-N 316.317 2.616 0 1 DFAF O=C1NC(=O)c2c1c(-c1ccc[nH]1)cc1[nH]c3ccc(O)cc3c21 34804104 VWWNVDZDSRYWAU-UHFFFAOYSA-N 317.304 2.905 0 1 DFAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)c1ccccc1)c(C)n2O 139316184 RWYUVORRGFGGAI-UHFFFAOYSA-N 309.345 2.949 0 1 DFAF CCCCSc1nc(=O)cc(O)n1-c1ccccc1OC 1911579083 JFTFHJYTCOGRTR-UHFFFAOYSA-N 306.387 2.839 0 1 DFAF COc1cc(O)c2c(c1)C(=O)[C@@H]1NC=Cc3cc4c(c-2c31)OCO4 238736086 DDTWFRFLGFPJPG-MRXNPFEDSA-N 323.304 2.608 0 1 DFAF COCCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(C)cc1 617980982 LUAGMRSOWBOGAL-RHIYTYFCSA-N 320.414 2.818 0 1 DFAF CS[C@@H]1NC(=O)[C@H]2[C@@H](N1)c1ccccc1CC21CCCC1 618016614 LFCPVFZPDWNTAE-YCPHGPKFSA-N 302.443 2.826 0 1 DFAF COc1cc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2cc1OC 587020731 AXFSSNVQHQLBDQ-SSDOTTSWSA-N 305.359 2.757 0 1 DFAF NC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587332921 GODACWBJFFPXLZ-IBFVRDEOSA-N 313.328 2.750 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](Cc1ccccc1)CC3 587562180 RBLQQBHLMIXFEA-LBPRGKRZSA-N 307.353 2.784 0 1 DFAF COC(=O)c1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587414728 VGKHEQCUFARACO-NSHDSACASA-N 318.354 2.527 0 1 DFAF O=S(=O)(/C=C\c1nc2ccc(O)cc2[nH]1)c1ccccc1 586924172 JXSPPTKLAYHXOX-HJWRWDBZSA-N 300.339 2.713 0 1 DFAF C[C@H](O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C 72187414 IUANOFJWPRVYAC-XHDPSFHLSA-N 304.390 2.985 0 1 DFAF Cc1[nH]nc2c1[C@]1(CC(C)(C)C2)NCCc2nc3ccccn3c21 962984588 NDSBQWWCNFSEDU-IBGZPJMESA-N 321.428 2.728 0 1 DFAF CCCSc1nc2c(s1)C(=O)N1CCCC[C@@H]1C(=O)N2 1857618138 KDBSORDCGAXQTR-MRVPVSSYSA-N 311.432 2.592 0 1 DFAF CCOC(=O)c1cn(-c2cccc(C(=O)O)c2)nc1CC(C)C 1772573548 USPGRXMRURFQAJ-UHFFFAOYSA-N 316.357 2.946 0 1 DFAF COc1ccc(C[C@@H]2COc3c(ccc4c3OCO4)C2=O)cc1 13327515 NXEIYLOMDRGQAK-GFCCVEGCSA-N 312.321 2.858 0 1 DFAF biogenic COc1ccc2cccc(N3CCN(C(=O)C4CC4)CC3)c2c1 13488646 YFWYASTXUDRDCH-UHFFFAOYSA-N 310.397 2.907 0 1 DFAF Cc1ccc(CNc2nc3nc4c(c(O)n3n2)CCCC4)cc1 15668939 ANTKXDWEOBZEMQ-UHFFFAOYSA-N 309.373 2.629 0 1 DFAF COc1ccc([C@@H]2NN[C@@H](c3c[nH]c4ccccc34)C2=O)cc1 19166797 FBCKHMXQMJBJDP-IRXDYDNUSA-N 307.353 2.636 0 1 DFAF Cc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1 169346049 GIHCWBCPXWYSOY-UHFFFAOYSA-N 321.319 2.772 0 1 DFAF Cc1cnc(NC(=O)CCCOc2ccc(CO)cc2)s1 1857582156 KHQUOOYFOSJPFQ-UHFFFAOYSA-N 306.387 2.742 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccc(N)c3ccccc23)c1C 16705 KFRXZFXDQNJNEQ-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF CN(CCc1nc2cc(Cl)ccc2[nH]1)Cc1ccnn1C 20638115 QKMRQKWOBAOXHH-UHFFFAOYSA-N 303.797 2.624 0 1 DFAF COc1cccc(Cn2cc(-c3ccc(O)cc3)nn2)c1OC 64540205 IAZNDXVEAROTIW-UHFFFAOYSA-N 311.341 2.716 0 1 DFAF COc1cc(O)ccc1/C=C/C(=O)OCCc1cccc(O)c1 73239999 VATHJNCWCHPGNW-SOFGYWHQSA-N 314.337 2.906 0 1 DFAF COc1ccc2c(c1)OC[C@H](Cc1ccc(OC)c(O)c1)C2=O 3198864 NGCXNVIQHUCZIT-LBPRGKRZSA-N 314.337 2.843 0 3 DFAF biogenic,in-vitro C[C@@H]1C(=O)N(CCc2ccccc2)[C@]1(Cc1ccccc1)C(=O)O 72116861 NERUBUQAKLHMHJ-QRWLVFNGSA-N 323.392 2.774 0 1 DFAF COc1cc(-c2oc3ccc(O)cc3c(=O)c2OC)ccc1O 473133363 YTTRSFJPGNVCTQ-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](c1ccc(F)cc1)C3 587369830 PQKJGAIBQWGINZ-SNVBAGLBSA-N 311.316 2.848 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4cc(N)ccc41)[C@@H](C2)C3=O 587433684 UJYZXFFLIGPJDQ-KXBFYZLASA-N 307.349 2.867 0 1 DFAF C[C@]1([C@@]2(F)CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508979 UUYNSSAUNISVTR-QZTJIDSGSA-N 318.344 2.945 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4nc(N)oc14)[C@@H](C2)C3=O 587432438 KDDPWOCHZQHDMT-MEDUHNTESA-N 322.320 2.907 0 1 DFAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(C(=N)N)cc2[nH]1 587163116 HOQMUWSDCDYKOR-HNNXBMFYSA-N 311.364 2.637 0 1 DFAF CCOC(=O)[C@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397618 AEESMRKWPIBSSG-PXAZEXFGSA-N 303.358 2.644 0 1 DFAF OCCc1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586907548 HICIZLKAEZFBOH-UHFFFAOYSA-N 308.337 2.736 0 1 DFAF CCCCCC[C@]1(C(=O)O)NCCc2c1c(C(C)C)nn2C 962920315 RMJZXFQIXIHICB-KRWDZBQOSA-N 307.438 2.940 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(C)CC(=O)C(F)(F)C(F)(F)F 963075389 RXHNZJXGLXIGOP-LBPRGKRZSA-N 322.277 2.908 0 1 DFAF O[C@@]1(c2ccc3c(c2)CCCC3)c2ccccc2C2=NCCN21 13491109 CZOPILNHCQVMII-FQEVSTJZSA-N 304.393 2.835 0 1 DFAF CC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1 164767248 BDKPWKDRJRCANP-UHFFFAOYSA-N 318.340 2.973 0 1 DFAF Cn1nc(-c2ccccc2)cc1[C@@H]1COC2(CCOCC2)O1 1857614547 ITWJKJAFTSBXPP-INIZCTEOSA-N 300.358 2.682 0 1 DFAF O=C(C1CC1)N1CCN(c2cnccc2-c2ccccc2)CC1 1857619866 VLFLUYDVRHAPMT-UHFFFAOYSA-N 307.397 2.807 0 1 DFAF O=C(O)CCC/C=C\CCCNS(=O)(=O)c1ccccc1 13822277 OUMPGEOOYZYXNI-UPHRSURJSA-N 311.403 2.556 0 1 DFAF COc1ccc(C=C[C@H](c2ccc(OC)cc2)[C@@H](O)CO)cc1 2356421335 GNGDIGOWXGOJPI-MOPGFXCFSA-N 314.381 2.854 0 1 DFAF CO[C@]12CC[C@@]3(C)[C@@H](CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2 100802276 GSPOUNBASDQSLS-RZFLPCETSA-N 311.466 2.791 0 1 DFAF Cc1ccc2nc(CO[C@H]3CN(CC4CC4)C[C@@H]3F)[nH]c2c1 2356302030 KHWLIYLCGLFDIN-BBRMVZONSA-N 303.381 2.820 0 1 DFAF O=C(O)[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@H]2[C@H]1O 66260196 IIPMDMBADKOUTH-KOWPAETKSA-N 302.370 2.530 0 1 DFAF CC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21 64532142 QRJVSLZNMWIKRS-UHFFFAOYSA-N 320.356 2.950 0 1 DFAF CCC[C@@H](C)OC(=O)N1CCC[C@@](O)(c2ccccc2)C1=O 26170605 LBICOVJKZOJWMI-CXAGYDPISA-N 305.374 2.822 0 1 DFAF Cc1cccc(O[C@@]2(C3=NCCN3)COc3ccccc3O2)c1 26005597 NNLOUTLCRUOVPR-SFHVURJKSA-N 310.353 2.543 0 1 DFAF COc1cc(CCN)c(Br)cc1Br 13450551 UTGHEZKXSODWPO-UHFFFAOYSA-N 309.001 2.721 0 1 DFAF biogenic O=C(O)CCCC[C@@H]1SC[C@H]2NC(=O)N(c3ccccc3)[C@H]21 238784955 GCFSRBVUNCDLNH-VNHYZAJKSA-N 320.414 2.714 0 1 DFAF Cc1ccc(CN2CC3(CCNCC3)CCC2=O)c(F)c1F 91847435 HDVCRSDEGNACAO-UHFFFAOYSA-N 308.372 2.765 0 1 DFAF CN1[C@H]2CC[C@H]1[C@@H](c1cncc(I)c1)C2 253639905 XHANNERZOZVNJM-TUAOUCFPSA-N 314.170 2.636 0 1 DFAF CCS(=O)(=O)NCCCc1nc2cccc(C(C)(C)C)c2[nH]1 586944112 QVFQJNCOXPAXME-UHFFFAOYSA-N 323.462 2.732 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(Br)nc2[nH]1 587963327 MWUYSZFHAUUWDY-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF COCC(=O)Cc1nc2cc(Cl)cc(Br)c2[nH]1 587563596 VGJBOYWJHUVFGN-UHFFFAOYSA-N 317.570 2.737 0 1 DFAF O=C(CCc1nc2cnc(Cl)[nH]c-2n1)c1ccc(F)cc1 587164069 YPANNORYHZHEAD-UHFFFAOYSA-N 304.712 2.913 0 1 DFAF COc1ccc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c2n1 587216801 NAXUWQWMWLQMSW-HNNXBMFYSA-N 324.384 2.695 0 1 DFAF COc1ccc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c2n1 587162905 GOXKISHARMWBSD-AWEZNQCLSA-N 300.337 2.757 0 1 DFAF O=S(=O)(/C=C/c1nc2cc(F)cnc2[nH]1)c1ccccc1 586924712 UJMVJUMMSLQACF-VOTSOKGWSA-N 303.318 2.542 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3CCC[C@H](C1)N3C)O2 587398366 FNMSYWPCVHHGKJ-IVWMJMPLSA-N 300.402 2.928 0 1 DFAF Cc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N)n1 587511410 PTBYXXXWSNCRFX-MRXNPFEDSA-N 309.369 2.953 0 1 DFAF COC(=O)c1cccc(-n2cc(COc3ccccc3)nn2)c1 81088594 JIKZXQNNTHXCBQ-UHFFFAOYSA-N 309.325 2.633 0 1 DFAF COc1ccc2sc(C(=O)N[C@H](C(=O)O)C(C)C)cc2c1 1772639491 IFDIHNPJUUTMCZ-ZDUSSCGKSA-N 307.371 2.749 0 1 DFAF c1cc(CN2CCSCC2)sc1CN1CCSCC1 1857603816 LPMDZASDAAARCU-UHFFFAOYSA-N 314.545 2.846 0 1 DFAF Cc1nc2nc(NCc3ccc(Cl)cc3)nn2c(O)c1C 18221908 DFBMEGFWBMRHCU-UHFFFAOYSA-N 303.753 2.712 0 1 DFAF COc1ccccc1-c1ccc(C(=O)N[C@H]2CCN(C#N)C2)cc1 1857557992 OEFLRUHQLFMJQR-INIZCTEOSA-N 321.380 2.647 0 1 DFAF COC(=O)c1ccc(-n2ncnc2-c2ccc(N(C)C)cc2)cc1 180924 KYGMOEJUUOHKPR-UHFFFAOYSA-N 322.368 2.787 0 1 DFAF CC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1 3955971 FQNPQCFZNHWMBC-QGZVFWFLSA-N 301.390 2.553 0 1 DFAF CC(=O)OC[C@@H]1O[C@H](c2cc(C)cc(C)c2)C=C[C@@H]1OC(C)=O 7992544 ABCNEBFBABLZQF-BZSNNMDCSA-N 318.369 2.794 0 1 DFAF CCc1ccc(CC)c([C@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 27526465 BQUMDPBLOFSXDV-ZDUSSCGKSA-N 319.426 2.980 0 1 DFAF Cn1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)c1=O 118361003 OKEPDOSLTPWNMJ-UHFFFAOYSA-N 321.167 2.940 0 1 DFAF CCC1(CC)C[C@@H](COC(=O)c2ccc(OC)cc2)OC1=O 103286479 GYZHZMXOAWARDS-AWEZNQCLSA-N 306.358 2.974 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@H]2CC[C@H]1CN2C 100902724 ODPKAIDRLKQEGE-RBZYPMLTSA-N 324.808 2.570 0 1 DFAF O=C(OCCCCc1ccccc1)C1=CS[C@H]2CC(=O)N12 27519770 LOAITZZDSZURRJ-HNNXBMFYSA-N 303.383 2.699 0 1 DFAF COc1ccc([C@@H](c2cc(C)ns2)N2CCN(C)CC2)cc1 28253860 ZJCKVKJMNWQLQY-KRWDZBQOSA-N 317.458 2.797 0 1 DFAF CCc1cc(O)n2nc(NCc3cccc(Cl)c3)nc2n1 21178465 XSZMLPGADJBOPZ-UHFFFAOYSA-N 303.753 2.658 0 1 DFAF C[C@H]1CC[C@H]2[C@H](C)CC[C@H]([C@](C)(O)COS(=O)(=O)O)C[C@H]12 2356571367 PEYJZANRBACDQH-MNQBEEPXSA-N 320.451 2.655 0 1 DFAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356838442 LZUDZOLXRBNZFJ-UBMAESPOSA-N 312.406 2.606 0 1 DFAF C[C@H](OC[C@@H](O)CN1CCc2ccccc2C1)c1cccnc1 219757722 KVAOYJNUAUWPPC-KXBFYZLASA-N 312.413 2.578 0 1 DFAF COc1ccc(O)c([C@@H]2CC(=O)c3c(O)ccc(O)c3O2)c1 14728093 QTQPUYSGVJRORV-AWEZNQCLSA-N 302.282 2.519 0 1 DFAF biogenic CC(C)[C@@H](CO)Nc1ccnc2c(-c3ccccc3F)cnn12 45370838 LJEVVFKMZZSZPO-OAHLLOKOSA-N 314.364 2.964 0 1 DFAF Oc1nc(C2CNC2)nc2c1oc1ccc(Br)cc12 84757276 VYHCLYDDXNTHAU-UHFFFAOYSA-N 320.146 2.531 0 1 DFAF FC(F)(F)c1ncc(Nc2ccc([C@H]3CNCCO3)cc2)cn1 149971398 QFUCHQNNEIFQJU-CYBMUJFWSA-N 324.306 2.900 0 1 DFAF O=C1c2ccccc2O[C@@H](c2ccc(F)cc2)[C@@H]1n1cncn1 96916642 PMMNGBVUDGLGOC-WBVHZDCISA-N 309.300 2.975 0 1 DFAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ncccc12 587521748 JYQRRUZBTBAEET-LJQANCHMSA-N 320.348 2.773 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCOc4ccc(O)cc41)[C@@H](C2)C3=O 587450262 FGKRBCWFXQETIX-LIRRHRJNSA-N 324.332 2.826 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587440058 NSPZYEQVFPQIAX-SGTLLEGYSA-N 318.369 2.933 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cnc(OC)cc3[nH]2)cc1 587784235 GHNOCEZGTMZREH-QWHCGFSZSA-N 323.352 2.910 0 1 DFAF C=CC(=O)Nc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 587243297 AYSBNRRDNMDQST-UHFFFAOYSA-N 319.324 2.936 0 1 DFAF NC(=O)c1ccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2c1 587095471 FZTKVTUGXXNRDB-UHFFFAOYSA-N 320.274 2.930 0 1 DFAF C[C@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)n1cc(Cl)cn1 587079620 LPDBNDLIQHTTFS-RXMQYKEDSA-N 316.674 2.783 0 1 DFAF COC(=O)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2n1 587781501 VKSPCSMLRCKKGM-VMPITWQZSA-N 323.352 2.975 0 1 DFAF CC(C)(C)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1 1857601242 NBDAHKYCFLXSEX-UHFFFAOYSA-N 310.444 2.732 0 1 DFAF COc1cc2c(CCNC(C)=O)c[nH]c2cc1Br 13781219 BLAZICCSVRJDRH-UHFFFAOYSA-N 311.179 2.618 0 1 DFAF Nc1nc(-c2ncco2)nc2sc(CN3CC=CCC3)cc12 169329950 SHKCYAQXYCFAIU-UHFFFAOYSA-N 313.386 2.690 0 1 DFAF CN1C(=O)[C@@H](c2ncc(C#Cc3ccccc3)cn2)[C@@H]2CCC[C@@H]21 204410712 ZESDXTPTWICCGI-FGTMMUONSA-N 317.392 2.601 0 1 DFAF C[C@H]1CCCN1CCCOc1ccc2c(c1)C(=O)N(C)CC2 1857588827 RNUFTULKGHQUKN-AWEZNQCLSA-N 302.418 2.568 0 1 DFAF CC[S@](=O)c1ccc(-c2nc3cc[nH]cc-3n2)c(OC)c1 100965539 YBIFRAGQMFTCKO-OAQYLSRUSA-N 301.371 2.713 0 1 DFAF CN1c2cccnc2CN(CC2CCCCC2)CC[C@@H]1CO 2356295712 XGHGEFDEAPIXLM-MRXNPFEDSA-N 303.450 2.665 0 1 DFAF O=C(Nc1nccs1)c1ncsc1CN1CCCCC1 28459413 NKPGGYXDDFGIMV-UHFFFAOYSA-N 308.432 2.838 0 1 DFAF CN1CCc2ccc(O)c3c2[C@H]1Cc1cc2c(cc1O3)OCO2 14948075 RUNKBNVIYGVBMW-GFCCVEGCSA-N 311.337 2.998 0 1 DFAF biogenic COc1cc2c(cc1O)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4 14763368 JRYTYXYXIADWNT-DYZYQPBXSA-N 314.293 2.739 0 1 DFAF biogenic COc1cc(O)cc(-c2coc3cc(O)c(OC)cc3c2=O)c1 14759227 LRMDFKGVTUNYSD-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCOC1 587871477 INXFNGBNBVJQCE-GFCCVEGCSA-N 304.321 2.765 0 1 DFAF c1cc2[nH]c(-c3cc4c(s3)CCC4)nc2cc1-n1cnnn1 587037840 ZJFCVLJKLMSHGD-UHFFFAOYSA-N 308.370 2.756 0 1 DFAF CCc1cc2c(O)nc(O)nc2nc1[C@@H]1CCOC(C)(C)C1 587560812 KXRBGIXLIBLUQO-SNVBAGLBSA-N 303.362 2.671 0 1 DFAF Nc1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1C(=O)O 587248041 ARHRAWNGAQYALY-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(C)cc(O)cc1O)[C@@H](C2)C3=O 587449343 JGQQPDCLUWYSIG-SGTLLEGYSA-N 312.321 2.904 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCc4nc(C)ncc41)[C@@H](C2)C3=O 587437036 VQOWXCXPNUWLAP-DJJJIMSYSA-N 322.364 2.773 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1nccnc1C 963634659 LESOLEBSDFOVKH-BBATYDOGSA-N 313.401 2.600 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@H]1CCC(=O)O1 13823422 HHASRPPPJAXSNL-QZSAOPTASA-N 315.413 2.622 0 1 DFAF CN(C)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 28526686 IHMTVAJZXICICE-UHFFFAOYSA-N 320.356 2.700 0 1 DFAF CC(C)CNC(=O)[C@@]1(C)CCCN1C(=O)CCc1cccs1 61905186 KGBPYSGJZFHQRX-QGZVFWFLSA-N 322.474 2.834 0 3 DFAF O=S(=O)(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@@H]1O 75603733 PWSXHNHIOUAUEJ-RYUDHWBXSA-N 323.336 2.751 0 1 DFAF CC1(C)C[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@]13C[C@@H](O)[C@H](CC[C@H]12)C3 238771102 GCWAEXHKHIPFIQ-IVANDREYSA-N 308.462 2.722 0 1 DFAF COC(=O)CCCC[C@H]1c2cc(OC)c(OC)cc2CCN1C 96923189 ACXNLUWADFUZTG-HNNXBMFYSA-N 321.417 2.966 0 1 DFAF CCOC(=O)[C@@H](CC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443419 VDTKGJLHTMDIEF-VFVRVIDISA-N 318.369 2.791 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1c[nH]ccc1=N)(C1CC1)O2 587389894 MVTICBJYIDRQDM-GOSISDBHSA-N 309.369 2.655 0 1 DFAF CC(C)COc1cccc(OCc2nc3cc(N)ncc3[nH]2)c1 587566056 RVNGYZBHWFFIGS-UHFFFAOYSA-N 312.373 3.154 0 1 DFAF OC1(c2nc3c(Cl)ncnc3[nH]2)CCC(C(F)(F)F)CC1 587124721 CGVAHMJCEQZZSN-UHFFFAOYSA-N 320.702 2.946 0 1 DFAF CN(C)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573167 RVQCXWVSVLEEJR-YJBOKZPZSA-N 313.353 2.674 0 1 DFAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ccncc3[nH]2)cc1 586950137 BFBLCYGCSZLNDD-UHFFFAOYSA-N 316.386 2.775 0 1 DFAF O=C1CCC[C@H](c2nc3nc(Br)c[nH]c-3n2)CC1 586884216 LWHJGQWAUZEDKP-ZETCQYMHSA-N 309.167 2.684 0 1 DFAF Oc1ncnc2[nH]c(-c3cc(F)cc(Br)c3)nc12 587161308 PDMSOPKCSYJDCL-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF Oc1nccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587042377 SUAKMDNMDARXGW-STQMWFEESA-N 312.398 2.610 0 1 DFAF CCOC(=O)[C@@H]1[C@H](C)CC=C[C@@]12NCCc1c(C)ccnc12 963083430 CCSGOJRONWTEDA-QIIPPGSGSA-N 300.402 2.506 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@]3(CCCc4c3ccn4C)c3cccc1c32 963037315 VMLQAJXYYZZRBX-RNODOKPDSA-N 321.424 2.658 0 1 DFAF COP(=O)(C[P@](=O)(CC/C=C(\C)CO)OC)OC 1772656767 WBDWLPBTZIYMRG-BHMZLHOFSA-N 300.228 2.683 0 1 DFAF C[C@H]1CCc2nn(CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2C1 13132282 ATMGIUWACRWJMB-FQLMCAECSA-N 303.450 2.949 0 1 DFAF CSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1 115549 BNGTWNSABUMCHM-UHFFFAOYSA-N 312.782 2.703 0 3 DFAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccco1 3076676 PNKLRUVADBAWNM-HNNXBMFYSA-N 312.325 2.608 0 1 DFAF Cc1ccc(-c2cc3c(=N)n(N)cnc3n2-c2ccccc2)cc1 102244260 PZWVMJVELMVMPA-UHFFFAOYSA-N 315.380 2.996 0 1 DFAF CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1Cl 58655459 LOHMBEQRBFSYKI-NSHDSACASA-N 315.200 2.621 0 1 DFAF COc1ccc(/C=C/[C@H]2O[C@H](OC)[C@@H]3OC(C)(C)O[C@H]23)cc1 29125171 PSLFMKQHJJKXQS-BQAUKESISA-N 306.358 2.600 0 1 DFAF CC(=O)CC(=O)N1C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 2356745248 NHXKXNQOTMRWNZ-SUMWQHHRSA-N 324.380 2.550 0 1 DFAF O=C1C=CC[C@H](C=CC[C@H](O)C[C@@H](O)CCc2ccccc2)O1 2356748069 QSFJVCDVSIBMCG-BZSNNMDCSA-N 316.397 2.549 0 1 DFAF COc1c(C)c(OCC=C(C)C)cc(CO)c1COC(C)=O 13378133 FURQRAYGKDSRCZ-UHFFFAOYSA-N 308.374 2.904 0 1 DFAF biogenic C[C@@H]1CC[C@H](C(C)(C)O)[C@H]2C=C(COC(=O)CC(=O)O)CC[C@H]12 13381669 KNMTVSXNKQTBFZ-RZFFKMDDSA-N 324.417 2.774 0 1 DFAF biogenic COc1cc(N(C)C)c(N2CCC(=O)NC2=O)cc1C(C)(C)C 84670244 PBVLKBJYKMHBSW-UHFFFAOYSA-N 319.405 2.505 0 1 DFAF COC[C@H]1CCN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1 143953299 ZBKCKCQRZKJQCV-QGZVFWFLSA-N 322.364 2.843 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C=O 238776405 VDSNOZPRRIJQGI-UHFFFAOYSA-N 312.277 2.692 0 1 DFAF COn1c(-c2ccccc2)cc2cc3c(cc21)C(=O)N(C)C3=O 653850047 CYRASPLMFIZWHY-UHFFFAOYSA-N 306.321 2.593 0 1 DFAF O=C(O)/C=C/c1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586878850 HWTWVCRDTCCIGU-AATRIKPKSA-N 320.308 2.910 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(C)nc2[nH]1 586921488 AUJOKJGDSSAYFH-UHFFFAOYSA-N 301.371 2.727 0 1 DFAF N[C@H](Cc1cscn1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587029369 OQGRQPAVRXIZRV-SSDOTTSWSA-N 313.308 2.676 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nc(C(C)(C)C)no1)[C@@H](C2)C3=O 587438320 NKRWQFICQGEHNP-IINYFYTJSA-N 314.341 2.864 0 1 DFAF CCOc1ccncc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435939 KQYDXBPCJJYLBQ-KZULUSFZSA-N 311.337 2.978 0 1 DFAF N=c1[nH]c2nc(CCc3ccccc3Cl)nc-2c(Cl)[nH]1 587057769 DNRQMDGGJKZKAN-UHFFFAOYSA-N 308.172 2.809 0 1 DFAF CCOC(=O)[C@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400469 PRGXLFGKAVJPKX-APPDUMDISA-N 303.358 2.644 0 1 DFAF O=C1COc2cc3[nH]c([C@@](F)(Cl)C(F)(F)F)nc3cc2N1 587090779 XMVDJUCSEUOUIA-JTQLQIEISA-N 323.633 2.817 0 1 DFAF O[C@@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)C1CCOCC1 586913540 NCWDTFGIDROCPK-GFCCVEGCSA-N 316.279 2.922 0 1 DFAF Cc1ccc(C)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc12 587256689 NBULFBVQSSYJIV-GFCCVEGCSA-N 303.406 2.781 0 1 DFAF Cc1ccc(N2CC[C@H](C3CCN(CC(C)C)CC3)C2)nn1 12058581 VANDAZLKYWACQC-KRWDZBQOSA-N 302.466 2.979 0 1 DFAF NC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O 26567692 SPDAMHBPHFBPIR-IRXDYDNUSA-N 311.381 2.664 0 1 DFAF COc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1 2697293 PFUAURRVMOUEGC-UHFFFAOYSA-N 309.354 2.948 0 3 DFAF Cc1ccccc1NC1=CC[C@H](C)n2c1ncc(C(=O)O)c2=O 100789042 YEOSKHQEVBSWRM-NSHDSACASA-N 311.341 2.668 0 1 DFAF COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 103230049 BVAYPLQTNPTLEH-CSKARUKUSA-N 321.332 2.602 0 1 DFAF Cc1cc(-c2ccccc2)nnc1NCCCN1CCOCC1 27623145 HTTQAQGJTKIILF-UHFFFAOYSA-N 312.417 2.586 0 1 DFAF COc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc1 28111276 JLFYHNZLNHPBRE-UHFFFAOYSA-N 307.313 2.642 0 1 DFAF c1ccc(Cc2ccc(OCCN3C[C@H]4C[C@@H]3CN4)cc2)cc1 22939570 REUJCDWOSJZIMX-RTBURBONSA-N 308.425 2.702 0 1 DFAF COC(=O)[C@]1(Cc2ccccc2)OC(=O)C(=Cc2ccccc2)O1 2356597880 XHOGLUPLOPHVCD-IBGZPJMESA-N 324.332 2.713 0 1 DFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]2[C@@H](C5)N3[C@@H]1O 2356647856 ISOYOLNBQRJHFB-YOEUBXFMSA-N 310.441 2.584 0 1 DFAF O=C(c1cccc(F)c1)N1CCOC[C@@H](Oc2ccccc2)C1 2356700585 UIZHVPQSUFVOHV-KRWDZBQOSA-N 315.344 2.746 0 1 DFAF NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)CCC2 71319097 KBIMIJCZWAJKIO-UHFFFAOYSA-N 300.383 2.517 0 1 DFAF Cc1nc(-c2ccccn2)nc(NC[C@@H]2CCOC2)c1Cl 40892143 IEBUSUIVEMZEEZ-NSHDSACASA-N 304.781 2.949 0 1 DFAF CC(=O)c1ccc(NS(C)(=O)=O)c(OC2CCCCC2)c1 82151198 CPLWBQNRPLOYIY-UHFFFAOYSA-N 311.403 2.972 0 1 DFAF O=c1[nH]c2ccc(Nc3nccc(-c4ccccn4)n3)cc2o1 144237908 CUWOEIXPLKYLHI-UHFFFAOYSA-N 305.297 2.717 0 1 DFAF O=C(c1ccccc1)N1C[C@]2(CCNC2)OCc2ccccc21 299850077 ADGWAEMPYBIPRQ-LJQANCHMSA-N 308.381 2.596 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2c(Br)ccnc2[nH]1 587961221 DMYOUVFJDUONHJ-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccn1)(c1ncc[nH]1)O2 587396745 ORTXSQPMBSOUFD-GOSISDBHSA-N 320.352 2.604 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(O)c(C(F)(F)F)c3)nc2n1 587369052 SFDXPOMWSYAHBX-UHFFFAOYSA-N 323.230 2.827 0 1 DFAF Nc1ccc(/C=C\c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 587252580 ZQMCVWCFUZGIGU-BAQGIRSFSA-N 315.354 2.562 0 1 DFAF CCSC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454430 YRQLGFPPTNHQCP-BZNIZROVSA-N 306.383 2.871 0 1 DFAF CC(=O)Nc1ccc(Br)cc1C(=O)NC(C)(C)C 957572893 DBICWODOAKBWLY-UHFFFAOYSA-N 313.195 2.936 0 1 DFAF COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1C 146768960 DQZXWCVKIBSQAJ-UHFFFAOYSA-N 309.325 2.950 0 1 DFAF COC[C@@H]1CCN(Cc2cn(C)nc2-c2ccccc2F)C1 12203269 DUCRJYLUTHDJRE-CYBMUJFWSA-N 303.381 2.695 0 1 DFAF O=C1CCC[C@H]2C[C@H](NCc3cccnc3)CC[C@]23CCCN13 205706112 ZIQZOXOBEXZMLB-YQVWRLOYSA-N 313.445 2.885 0 3 DFAF C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(F)ccc3O)CCN12 26266673 ZERMWRRBNHQIGU-KWCYVHTRSA-N 306.381 2.667 0 1 DFAF CCOC(=O)[C@@H]1Cc2c(sc3ccccc23)CN1C(C)=O 26836174 FXDXIQFBJLQPCX-ZDUSSCGKSA-N 303.383 2.738 0 1 DFAF CN1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 72177096 ZXJVGIRMWDPLJF-UHFFFAOYSA-N 308.389 2.526 0 1 DFAF O=c1oc2cc(NCCO)ccc2cc1-c1nc2ccccc2[nH]1 96907921 VELJABZLCFFKBS-UHFFFAOYSA-N 321.336 2.741 0 1 DFAF O=C(c1ccccn1)N1CC(c2nccnc2-c2ccccc2)C1 140118664 KYCQPZFWYFVPIF-UHFFFAOYSA-N 316.364 2.778 0 1 DFAF N[C@H]1CC[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1 587247181 WWCXHCFRBGMNEJ-NJGYIYPDSA-N 301.575 2.579 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1sccc1C(=O)O)[C@@H](C2)C3=O 587453859 UYZROAAIBXRMOI-HZMBPMFUSA-N 316.334 2.944 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc3cn[nH]c3cc2[nH]1 587091696 HUKASSQZULAJAJ-ZCFIWIBFSA-N 311.267 2.569 0 1 DFAF Cc1c(Br)cc2nc(CC(=O)N(C)C)[nH]c2c1C 587197629 QPHDUQLFMBPIJT-UHFFFAOYSA-N 310.195 2.573 0 1 DFAF NC(=O)COc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1 4204686 UAJRMJPCFLUWAT-IZZDOVSWSA-N 321.336 2.771 0 1 DFAF COc1ccc(CCNc2cc(C3CC3)nc3ncnn23)cc1 1772574074 AMZXSBXRYZRDNH-UHFFFAOYSA-N 309.373 2.665 0 1 DFAF O=C(NCC1CCCCC1)c1cc(=O)c2ccc(F)c(O)c2o1 1772615894 CAWRGKGZWRWYFC-UHFFFAOYSA-N 319.332 2.948 0 1 DFAF COC(=O)N1C[C@@]2(C=CC3(CC2)OCCO3)c2ccccc21 5922416 AJTCEWRUBSXUBN-INIZCTEOSA-N 301.342 2.604 0 1 DFAF C[C@@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@@H]1C=C[C@H]2C1 13132173 CRFMMWPHMKFOIU-IZSNYMMISA-N 304.349 2.936 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc3c(ccn3C)c1)N2 169327592 BJTGUIKOBLWLCF-DFGXFYAUSA-N 312.413 2.966 0 1 DFAF CC1=Nc2ncnn2[C@@H](c2cccc(O)c2)/C1=C(\O)OC(C)C 103542873 OJIOYFZRGUFPAV-MRPLLJTBSA-N 314.345 2.874 0 1 DFAF Clc1ccc([C@H]([C@@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186422 GXEUBSDSOQUBMV-JKSUJKDBSA-N 312.760 2.920 0 1 DFAF CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 29567848 ZPIMMFWNOIMRTA-UHFFFAOYSA-N 321.428 2.986 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@H](CCCCCCCO)OC2=O 2356582655 SGSNVQGXQWQASF-LBPRGKRZSA-N 308.374 2.821 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]13C[C@@H]4C[C@@](O)(C1)[C@H]4C[C@H]32 2356597915 YNBJIQXDEGKJLG-QJUBWHJPSA-N 318.457 2.930 0 1 DFAF O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCC1 60560905 YYERWUDHNWSEJO-UHFFFAOYSA-N 308.381 2.853 0 1 DFAF COc1ccc([C@@H]2COc3cc(O)cc(OC)c3C2)c(O)c1 14758778 IIGJRKXUKWYUHK-JTQLQIEISA-N 302.326 2.834 0 1 DFAF biogenic Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@H]1CCCN1 84712273 TYMQXMKYIBDFQI-OAHLLOKOSA-N 320.396 2.602 0 1 DFAF CC[C@@H](C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1 96271349 RXPXPEOYDOEYPN-SFHVURJKSA-N 321.509 2.774 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587134447 GGTRTIXOJFPWIW-UHFFFAOYSA-N 303.268 2.877 0 1 DFAF O=C(c1ccco1)c1c(CO)oc2cc(Br)cnc12 587276212 KADSXQWWZQILRS-UHFFFAOYSA-N 322.114 2.907 0 1 DFAF Fc1cnc(Br)c2[nH]c(C3CC4(COC4)C3)nc12 586917303 SGZBJFZTWYNGLL-UHFFFAOYSA-N 312.142 2.754 0 1 DFAF COC(=O)[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587399481 KWOYTAYWIUZNFA-GTNSWQLSSA-N 303.358 2.500 0 1 DFAF Nc1cc(C(=O)O)cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 587248661 AMQLTLFNAYOQMW-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(C)cc41)[C@@H](C2)C3=O 587439970 MXZLPCXKFQBAFA-DJJJIMSYSA-N 321.332 2.599 0 1 DFAF CCC[C@H](C)NC(=O)CSc1nc(-c2ccccc2)cn1N 13145032 PLPCLAOEGGMJPZ-LBPRGKRZSA-N 318.446 2.661 0 3 DFAF CC[C@@H]1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14 13309611 STLBWCPHVBDPBV-AFTNEDFKSA-N 324.424 2.911 0 1 DFAF O=C1c2ccccc2C2=NC(=S)N[C@@H](c3cccc(O)c3)[C@@H]12 169726057 OAQVNUORXNXHMY-KGLIPLIRSA-N 308.362 2.623 0 1 DFAF NCc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccccc2)s1 230328544 CEMIVPQZYJTQRK-AWEZNQCLSA-N 322.455 2.733 0 1 DFAF Nc1ccc(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1 175324 XDSIWTHGONQBHK-UHFFFAOYSA-N 313.338 2.829 0 1 DFAF C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccc(F)cc1 427006 OZRNAOAMAXNMAM-GOSISDBHSA-N 318.392 2.766 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC(C)CC3)CC2)cc1 427134 NUTBAYRHUWGZLH-UHFFFAOYSA-N 321.442 2.560 0 1 DFAF O=c1cc(N2CCOCC2)oc2c(-c3cccnc3)csc12 101661859 YXMNFKUPHVFMQE-UHFFFAOYSA-N 314.366 2.753 0 1 DFAF Cc1c([C@H](C)OC(=O)Nc2cccnc2)sc2ncnn12 66058854 ZWCFEPUPFPLOML-VIFPVBQESA-N 303.347 2.804 0 1 DFAF CN(C)CCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 27100520 MMZGUTBVAPATTF-UHFFFAOYSA-N 318.461 2.946 0 1 DFAF CC(C)NC(=O)[C@]1(C)CCN1C(=O)c1ccc(F)c(Cl)c1 61908048 TWGZDMKGJGZNCC-HNNXBMFYSA-N 312.772 2.608 0 3 DFAF CO[C@@H]1Oc2cc(O)ccc2[C@@H]2Oc3cc(OC=O)ccc3[C@@H]12 2356494449 DOEDQEULWVUKQY-IXDOHACOSA-N 314.293 2.510 0 1 DFAF CCCC(=O)N1CC[C@]1(C)C(=O)NCc1ccccc1SC 61908122 OEMFRXSMLALFFO-QGZVFWFLSA-N 320.458 2.816 0 3 DFAF CCCC[C@@H](N)[P@](=O)(O)C(=S)NCc1ccccc1 49087636 IQUXKPSATBTBJO-LBPRGKRZSA-N 300.364 2.807 0 1 DFAF CN(C)CCOCCOC(=O)c1csc(-c2ccccc2)n1 82074976 BMYCKJFXVZRSHR-UHFFFAOYSA-N 320.414 2.545 0 1 DFAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]13C[C@@H](CO)[C@H](CC[C@H]12)C3 238742699 UGCIJDAZAAYSNN-XYQAPHKRSA-N 322.489 2.971 0 1 DFAF CN1C2=N[C@H]3C=CC=C[C@H]3C2=C(N2CCOCC2)c2ccccc21 98083502 PVWHKOLLFFTOPH-ZBFHGGJFSA-N 319.408 2.703 0 1 DFAF COC(=O)C[C@@H]1Cc2ccccc2[C@H](CN2CCCCC2)O1 653831415 XHKSMPLSMSYJHH-RDJZCZTQSA-N 303.402 2.718 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@@H]3CCC[C@H](C1)N3C)O2 587398368 FNMSYWPCVHHGKJ-NCNPBXTDSA-N 300.402 2.928 0 1 DFAF CCOC(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587777414 LLMUEBGDXBUXKG-UHFFFAOYSA-N 308.337 2.900 0 1 DFAF CCCc1c(O)ccc2c1OC1(CCS(=O)CC1)CC2=O 587492255 OAPYIAOVCSGMDT-UHFFFAOYSA-N 308.399 2.591 0 1 DFAF Cc1c(Br)cc2nc(CC3OCCO3)[nH]c2c1C 586911072 VEVCPQNMQHFUNC-UHFFFAOYSA-N 311.179 2.858 0 1 DFAF O=C(CCCc1nc2cnncc2[nH]1)c1ccc(Cl)cn1 587081561 QGYAYNKWOUBQEY-UHFFFAOYSA-N 301.737 2.607 0 1 DFAF COc1cc(OC)c2[nH]c(Cc3csc4nccn34)nc2c1 587040778 QHHXLJUQQXNCCS-UHFFFAOYSA-N 314.370 2.880 0 1 DFAF COc1cncc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12 587163170 NVOGRTUMTVLGRY-UHFFFAOYSA-N 314.320 2.677 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(C=O)ccc3OC)[nH]c12 587785616 ACDGLXUGQNFNLH-UHFFFAOYSA-N 310.309 2.838 0 1 DFAF O=C1CSc2ccc(-c3nc4ccc(CO)cc4[nH]3)cc2N1 587044399 VMFKVKNFPYCKHR-UHFFFAOYSA-N 311.366 2.766 0 1 DFAF CCc1oc([C@H]2NCCc3ccc(O)cc32)cc1C(=O)OC 963343855 XPKBLFWAVGNHHA-INIZCTEOSA-N 301.342 2.569 0 1 DFAF CCOC(=O)N1C[C@H](c2ccc(Cl)cc2Cl)[C@@H](N)C1 14958678 XQTIUFQYVZLZLB-PWSUYJOCSA-N 303.189 2.876 0 1 DFAF COc1cc(CCc2cc(O)c(OC)c(OC)c2)ccc1O 15113668 UTXKXSRRVOYQSF-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF biogenic C[C@H]1OC=C2c3[nH]c4ccccc4c3CCN3C[C@@H]1[C@@H]2CC3=O 15269091 GKYIRQNCIIIMJZ-UGFHNGPFSA-N 308.381 2.948 0 1 DFAF O=C(O)c1ccc2ncc(C(=O)NC3CCCCC3)c(O)c2c1 29551181 BXFABPBZZZCLMW-UHFFFAOYSA-N 314.341 2.701 0 1 DFAF COc1ccc2oc(=N)c(C(=O)Nc3ccc(O)cc3)cc2c1 26492423 SRNSNPQYFSKAGX-UHFFFAOYSA-N 310.309 2.879 0 1 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)[C@H]1O)[C@@H]32 2356852546 QQRAXYBEAFXONH-ZHALLVOQSA-N 310.397 2.745 0 1 DFAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3C=C12 37009781 MQEDGNCOSYWCBZ-MPZAXGONSA-N 319.445 2.633 0 1 DFAF CCC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O 15256847 QMPRONCZOTVKKI-GJZGRUSLSA-N 310.390 2.816 0 1 DFAF biogenic COc1cc2c(cc1O)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 14763361 GDUBLLYLIZLLNX-QGHHPUGFSA-N 314.293 2.739 0 1 DFAF biogenic O=C1O[C@@H](Cn2sccc2=O)CN1c1cccc(Cl)c1 45299865 TYIHDMNGGOJEJO-LLVKDONJSA-N 310.762 2.589 0 1 DFAF C[C@H](C(N)=O)c1cc(=O)oc2cc(OCc3ccccc3)ccc12 45290399 HPAQWUDVEQKAIE-LBPRGKRZSA-N 323.348 2.961 0 1 DFAF COc1ccc(OC)c(-c2nc3c(Cl)ncnc3[nH]2)c1OC 587796892 RJLVVMPJNDLDQT-UHFFFAOYSA-N 320.736 2.699 0 1 DFAF CN(C)c1ncccc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587196471 WMNBTFSLXNLRJA-UHFFFAOYSA-N 310.357 2.852 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(F)c(F)c2[nH]1 587248894 AZPKGXQPKHIBCM-UHFFFAOYSA-N 303.268 2.712 0 1 DFAF O=Cc1ccc(OCCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 587566325 GZDWGZWZQOMDQO-UHFFFAOYSA-N 322.324 2.579 0 1 DFAF Cc1cc2c(cc1O)[C@H](c1ccc3c(c1)C=C3)N[C@H](C(=O)O)C2 963528380 RUJJJIFYPLZPER-WMZOPIPTSA-N 307.349 2.873 0 1 DFAF COC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccccc1 1086072 WDACYIQYHUNYSE-VBKFSLOCSA-N 311.337 2.639 0 1 DFAF OC[C@H](C/C=C/c1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 14761322 HPWAVLBKHKUIQJ-XRYBMZHVSA-N 300.354 2.843 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)C(=O)OC)CC2=O 204615694 BTKPRJIAUNVBQO-BTDLBPIBSA-N 306.358 2.878 0 1 DFAF CN(C[C@H]1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)cc1 3814880 WNAGMBIEXCPQDC-JTQLQIEISA-N 317.824 2.536 0 1 DFAF O=C1CN=C(c2ccccc2)c2ccccc2N1C1CCNCC1 27749396 QIJMFWQPPHVNGE-UHFFFAOYSA-N 319.408 2.623 0 1 DFAF CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403202 ONALMBFBMOZHSN-SRCQZFHVSA-N 310.388 2.872 0 1 DFAF CCCCOc1ccc([C@@](C)(O)CCN2CCOCC2)cc1 20756460 CMPQWJBFLCVOLK-SFHVURJKSA-N 307.434 2.795 0 3 DFAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1ccc(C)c(F)c1 61906301 UDRMZKHYGSGFMP-KRWDZBQOSA-N 306.381 2.655 0 3 DFAF Cc1c(CN(C)c2cc(Cl)cc(Cl)c2)n(C)n(C)c1=O 95585585 DFVHXXOXFCHGND-UHFFFAOYSA-N 314.216 2.975 0 1 DFAF CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1cc(OC)ccc1OC 617965107 HYXAVAQNPQCVIZ-REQDGWNSSA-N 322.386 2.510 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3OC(C)(C)O[C@H]31)O2 587408329 LXUVJVVKSXGYQQ-FRFSOERESA-N 303.358 2.595 0 1 DFAF CCOC(=O)[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397620 AEESMRKWPIBSSG-SJKOYZFVSA-N 303.358 2.644 0 1 DFAF Oc1nncc2nc(-c3ccc(Br)cc3F)[nH]c12 587143150 YCHLRYGOFHASPW-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H](c3cc(O)ccc3F)c3cccc1c32 963024790 LXZOIWZCSDBHTG-MLCYQJTMSA-N 312.344 2.674 0 1 DFAF O=C1OC(c2ccccc2)=N[C@]12C[C@H]2c1ccc([N+](=O)[O-])cc1 205932506 IQKIJGLYCRZSBZ-YOEHRIQHSA-N 308.293 2.825 0 1 DFAF CC/C=C\[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1 5954601 HCWJBVIFDNMRAA-PEEKZFHRSA-N 307.434 2.511 0 1 DFAF COC(=O)[C@H](C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606177 XHTNZFPTDUHIBV-SECBINFHSA-N 312.321 2.510 0 1 DFAF Cc1cc2ccccc2n1CCNC(=O)c1ccc(CCN)cc1 169351827 BGHSLVBEOLZBOM-UHFFFAOYSA-N 321.424 2.881 0 1 DFAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCCC1 2356290062 IKZBKJSVPMWJTO-SNVBAGLBSA-N 304.321 2.770 0 1 DFAF COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC 8581982 ZXLCCABWVQDAOS-UHFFFAOYSA-N 313.361 2.674 0 1 DFAF CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@@H](C2)[C@@H]1C 27708519 RHYWXBNKDLNMDH-GMVOTWDCSA-N 312.457 2.980 0 1 DFAF Cc1cc(Nc2ccc(Cl)cc2)n2nc(CN(C)C)nc2n1 73387088 NULAEKAANOVAEI-UHFFFAOYSA-N 316.796 2.891 0 1 DFAF CC=C1CN(C)C[C@@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@@H]12 14589930 LAXAPBLASXHNHX-HOCLYGCPSA-N 324.424 2.953 0 1 DFAF biogenic CC(C)(C)C(=O)NCC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 43012613 LXIKXZQMCLIABU-LLVKDONJSA-N 308.353 2.577 0 1 DFAF CC(=O)N1N=C(c2ccc3c(c2)OCCO3)O[C@H]1c1ccccc1 82149498 VMADZYPISPBEPJ-SFHVURJKSA-N 324.336 2.697 0 1 DFAF CN(C)/C=C/[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571572 LZLOKTGAAGXPRH-MVHLYKQMSA-N 311.337 2.798 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc[nH]1 587591475 VRNYHMRJSXWLGU-RHSMWYFYSA-N 308.293 2.818 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccncn1 587586241 JMTORDDNHBLBRR-YJBOKZPZSA-N 320.304 2.885 0 1 DFAF C[C@H](Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)N(C)C 587192285 SZACRIZSBSIJOO-LLVKDONJSA-N 309.417 2.887 0 1 DFAF CC[C@]1(c2cnn(C)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432139 NTTLTIKJEMSHJQ-ACJLOTCBSA-N 312.369 2.790 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H]([C@H]3CCOC(C)(C)C3)c3cccc1c32 963030583 NXKSOZGYXIPKRC-VEVIJQCQSA-N 314.429 2.986 0 1 DFAF CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356310767 JNZSGGCAKXSIIE-LZLYRXPVSA-N 316.445 2.935 0 1 DFAF CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1 2047761 CAEFFYSYRJMIGG-UHFFFAOYSA-N 322.412 2.747 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccccn1 100030435 TWSXPFLYZMZDMH-YEQVNJDRSA-N 302.330 2.503 0 1 DFAF CCCN(C1CCCC1)[C@@H]1COc2cccc(C(N)=O)c2C1 26725452 RPTJAEIJXWMLAQ-AWEZNQCLSA-N 302.418 2.744 0 1 DFAF COc1c(O)cc2c3c1C1(CCC(=O)CC1)C[C@H]3N(C)CC2 2356569522 NDYWPRWPMGSKKZ-CYBMUJFWSA-N 301.386 2.714 0 1 DFAF C[C@@]12CCN3CC[C@@H]1[C@]3(O)C[C@@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12 2356624699 KSRVEDUZPBTCJV-RHSUQVCWSA-N 303.446 2.822 0 1 DFAF O=C(O)CCCc1ccc(NC(=O)c2c(O)cccc2O)cc1 26574828 YIBAGGYSFHDHML-UHFFFAOYSA-N 315.325 2.757 0 1 DFAF CN1[C@H](CCCCCC(=O)O)C[C@@H](O)[C@H]1Cc1ccccc1 2356797928 OPWWWRSNMOKTDE-BRWVUGGUSA-N 305.418 2.698 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@H](c2ccc(Cl)cc2Cl)CC1=O 34019814 SIINUMCWSCWIFL-PELKAZGASA-N 315.200 2.573 0 1 DFAF COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1[C@@H](C2)NCC3 13379015 FZJWLNXWMOGPLL-GFCCVEGCSA-N 313.353 2.525 0 1 DFAF biogenic C/C=C1\CN2CC[C@@]34C(=Nc5ccccc53)[C@H]2C[C@H]1[C@H]4C(=O)OC 238780043 LITYYRLWHAQJQS-AEEYEIRSSA-N 322.408 2.854 0 1 DFAF C[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350659 HYQWEDVDCNMWEJ-RHSMWYFYSA-N 316.284 2.734 0 1 DFAF N[C@H](N=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586909339 YMIDGNUZOFKFMF-HUTHGQBESA-N 324.340 2.867 0 1 DFAF Clc1c[nH]c2nc(-c3csc([C@@H]4CCCO4)n3)nc-2n1 587015997 DKHSIDZSOSYGFF-ZETCQYMHSA-N 307.766 2.933 0 1 DFAF O=C1C[C@](C(=O)O)(c2cccnc2)Oc2c1ccc1c2CCCC1 587513231 BKPICSBOFQUJNE-LJQANCHMSA-N 323.348 2.906 0 1 DFAF N[C@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587027084 OVWJIJDPHRKJNS-CQSZACIVSA-N 301.371 2.834 0 1 DFAF NC(=O)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587034919 JPHDKHVZFDPVHY-CYBMUJFWSA-N 313.382 2.580 0 1 DFAF Cc1nc(C)c(Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)s1 587013048 WHWOBFMGTXASAI-AWEZNQCLSA-N 301.375 2.951 0 1 DFAF O=C(O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895724 VVQHWUAZKSMFQP-UHFFFAOYSA-N 300.358 2.845 0 1 DFAF COC(=O)c1ccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2c1 587082572 SKBBVVPSKXQRTP-MRVPVSSYSA-N 304.737 2.809 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(F)c12 1772571567 VXRMCGQLTHSDPN-UHFFFAOYSA-N 302.349 2.950 0 1 DFAF NCCCC[C@H]1CN=C(N)N1CCc1cccc2ccccc12 12726971 JGPNZFVKMAYJNO-KRWDZBQOSA-N 310.445 2.510 0 3 DFAF CSc1nn(-c2c(F)cccc2Cl)c2nc(C)[nH]c(=O)c12 13585078 OCNZCRNVHKLXOM-UHFFFAOYSA-N 324.768 2.932 0 1 DFAF O=Cc1ccc(O[C@@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO)cc1 169299762 PCWIBNQXCAFCDB-IPMKNSEASA-N 310.349 2.935 0 1 DFAF COc1ccccc1[C@@H]1CC(c2ccccc2)=Nc2nnnn21 169694248 AJPBTASTUVDVNV-HNNXBMFYSA-N 305.341 2.796 0 1 DFAF COc1cccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)[C@@H]32)c1 169726045 FKUBDRJBQVSISP-CABCVRRESA-N 322.389 2.926 0 1 DFAF CC(C)OCCCNC(=O)[C@@H](C)n1sc2ccccc2c1=O 6799982 DMNVCVWKRUIDJU-GFCCVEGCSA-N 322.430 2.555 0 1 DFAF COC(=O)CN1C(=O)N(Cc2ccccc2)CCc2ccccc21 53314251 PFBULRRWZLXCBH-UHFFFAOYSA-N 324.380 2.844 0 1 DFAF Cc1ncc(C)n2nc(CCc3cn(C)c(-c4ccco4)n3)nc12 117869549 UJNHVMSIBMEZGV-UHFFFAOYSA-N 322.372 2.520 0 1 DFAF CNCC[C@@H](c1ccc(Oc2ccccc2)cc1)n1ncnn1 58592556 KDXSYBHZURGCGB-KRWDZBQOSA-N 309.373 2.664 0 1 DFAF O=C1c2ccc(O)c(Br)c2CC[C@@H]1n1ccnc1 27416211 ZNSDGJJCTZTEGI-JTQLQIEISA-N 307.147 2.721 0 1 DFAF COc1cc([C@@H]2C[C@@H](c3ccc(O)cc3)OC[C@H]2O)ccc1O 2356633089 OSCHVWVCQJBFNN-UAGQMJEPSA-N 316.353 2.713 0 1 DFAF CCOC(=O)Cc1cccc2cc([C@@H](O)CNC(C)(C)C)oc12 29310833 CXAPMWFESCSFPL-AWEZNQCLSA-N 319.401 2.960 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@@H](c2ccc(Cl)c(Cl)c2)CC1=O 38441055 PPDKREUWZVYRDT-CABZTGNLSA-N 315.200 2.573 0 1 DFAF C[C@@H]1CC[C@@H]2C(=C[C@H](O)[C@H](C)[C@@H]2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1 15044572 ZZSLFHQSKMMSCK-DYRSWFOPSA-N 322.445 2.823 0 1 DFAF biogenic Cn1ncc2c(Cl)c(C(=O)NCc3ccccc3)cnc21 49087922 NZWMGVYGGYAWCY-UHFFFAOYSA-N 300.749 2.552 0 1 DFAF NC(=O)c1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3N4)cnc2F)cc1 95552445 QGEMISSKSNIODJ-FMKPAKJESA-N 311.360 2.595 0 1 DFAF COc1c(-c2ccccn2)[nH]c2ccc(S(C)(=O)=O)cc12 587650999 KGXZQHXDUFYZIU-UHFFFAOYSA-N 302.355 2.642 0 1 DFAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2ncccc2[nH]1 587038503 JVYOPXSEIGHPLP-UHFFFAOYSA-N 318.362 2.823 0 1 DFAF COC(=O)[C@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587400651 RWZNAPTZUBTLSC-PXAZEXFGSA-N 303.358 2.644 0 1 DFAF COc1ccc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c2n1 587162906 GOXKISHARMWBSD-CQSZACIVSA-N 300.337 2.757 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 587086048 CZTQVPJNNSGABM-UHFFFAOYSA-N 315.551 2.957 0 1 DFAF NC1CCC(c2nc3c(F)cnc(Br)c3[nH]2)CC1 587256896 UBYVEHJEHCNLNG-UHFFFAOYSA-N 313.174 2.844 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cncc(Cl)c3[nH]2)cc1 587961622 MCGYLJJTZJPLRL-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF COC(=O)c1cccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903435 OVFDFTITIFBYLZ-UKRRQHHQSA-N 308.337 2.919 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(N)CC2)N1 587744606 HSEWFXKZNKFRSC-XLKFXECMSA-N 311.198 2.954 0 1 DFAF Cn1cc(-c2nc3cccc(C(N)=O)c3[nH]2)c(C(F)(F)F)c1 587115211 IRBVSTQWNIDALG-UHFFFAOYSA-N 308.263 2.686 0 1 DFAF CN(C)C(=O)N[C@H]1CC[C@H](CN2CCc3ccccc3C2)CC1 1857558989 PSXSWFKJIDZSLX-RZDIXWSQSA-N 315.461 2.875 0 1 DFAF O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1 1358391 ZYNABJNDJREVPM-UHFFFAOYSA-N 308.297 2.574 0 3 DFAF Cc1ccc2nc(CO[C@@H]3CN(CC4CC4)C[C@H]3F)[nH]c2c1 2356302031 KHWLIYLCGLFDIN-CZUORRHYSA-N 303.381 2.820 0 1 DFAF COc1cc(Br)c2[nH]cc(CCNC(C)=O)c2c1 28815154 GSXLEAWLNVCPNP-UHFFFAOYSA-N 311.179 2.618 0 1 DFAF O=C(NCCN1CCCCC1)c1nc2cccc3cccc([nH]1)c32 26177505 MLGCDAKEDYZYMT-UHFFFAOYSA-N 322.412 2.932 0 1 DFAF Nc1cccc2c(=O)n3c(nc12)-c1nc2ccccc2cc1C3 28874365 JPFDELKRTZOULI-UHFFFAOYSA-N 300.321 2.556 0 1 DFAF CC(C)N[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1 64559420 ZJCDSDFSNPZSJC-UJHHCITNSA-N 321.534 2.649 0 1 DFAF Cc1cccc(-c2cc(C)c(NCCN3CCOCC3)nn2)c1 27622748 OPQCCIJNUPTELH-UHFFFAOYSA-N 312.417 2.505 0 1 DFAF NC(=O)c1ccccc1NC[C@]1(c2ccc(F)cc2)CCOC1 20877907 MEKDPZYHCXQATB-GOSISDBHSA-N 314.360 2.695 0 1 DFAF COC(OC)c1cccc(CC(=O)c2cc(O)ccc2O)c1 2356867335 WQMYSQUVKOTFKN-UHFFFAOYSA-N 302.326 2.815 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(Cc2ccc3c(c2)OCO3)C1 61905264 CZLUYTCBEWWBFO-SFHVURJKSA-N 318.417 2.544 0 3 DFAF COc1ccccc1[C@H]1C[C@@H](CN2CCCCC2)C(=O)N1C 96248441 YPESDYBKONJEGI-GOEBONIOSA-N 302.418 2.701 0 1 DFAF CCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1 149984297 YKKKVDGXUQTLON-HNNXBMFYSA-N 302.353 2.583 0 1 DFAF COc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1 653700704 IVYSMGOPLAGZLP-GOSISDBHSA-N 321.380 2.924 0 1 DFAF Nc1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cn1 653754838 AEKJYBHAOJVILP-UHFFFAOYSA-N 301.353 2.964 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C2CC2)N1 587828464 SRGQSMYFVSBTLL-RTHLEPHNSA-N 314.198 2.720 0 1 DFAF O=NCc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1 587190946 UWXLEGGBEOQFEP-UHFFFAOYSA-N 303.372 2.864 0 1 DFAF CN1CCc2c(sc3nc(-c4ccc(O)cc4)nc(O)c23)C1 1772623590 IFZGKZCKUSRNJN-UHFFFAOYSA-N 313.382 2.757 0 1 DFAF Cc1nc2ccc(Br)cc2c(=S)n1CC(=O)O 13649912 LARLAUGZGQSGQF-UHFFFAOYSA-N 313.176 2.921 0 1 DFAF Cc1c(Cl)cccc1CNC(=O)[C@@H]1COc2ncccc21 205621798 FSQUDQHXGSGBJC-CYBMUJFWSA-N 302.761 2.836 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H](O)CC[C@H]12 2356381178 CEMLAYQDMWFPDU-ZMFCCABISA-N 306.446 2.930 0 1 DFAF CCCc1nc(SC)ncc1C(=O)NCc1ccc(C)o1 6938474 KWLTXWZNJPIGJB-UHFFFAOYSA-N 305.403 2.982 0 1 DFAF CC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccc(=O)[nH]c2)c1F 220746281 FEMAVYBYICXZFR-LLVKDONJSA-N 308.740 2.808 0 1 DFAF Cc1nnc2n1-c1ccc(-c3cncc(C(C)(C)O)c3)cc1CC2 143939675 VTUCMYOGRJBFIC-UHFFFAOYSA-N 320.396 2.964 0 1 DFAF C[C@H]1CC(=O)NCC/C=C\C[C@@H](c2cccc(Cl)c2)NC1=O 95662208 BQYJBJSRDCMRBE-IWAUEBOVSA-N 320.820 2.990 0 1 DFAF Cc1ccnc(Nc2nc(C(=O)N=c3cc[nH]cc3)cs2)c1 621429236 MUZFSBPEKNKEKD-UHFFFAOYSA-N 311.370 2.659 0 1 DFAF CN1C2=NCCCN2C(=O)c2cc(OCc3ccccc3)ccc21 299827738 HNMPUPYMXKWLFH-UHFFFAOYSA-N 321.380 2.917 0 1 DFAF Cc1cc(Br)c2nc(-c3ncc(N)cn3)[nH]c2c1 587252651 HLYJAOSYTMYLLP-UHFFFAOYSA-N 304.151 2.673 0 1 DFAF Cc1nccc2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc12 587043354 QBBDWGLOOVBXJF-LLVKDONJSA-N 304.419 2.886 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3Cc4ccccc4S3)nc12 587040643 IOPQUTAMGQNSBD-MRVPVSSYSA-N 302.384 2.737 0 1 DFAF NC(=O)c1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1 587059826 YWBPSRWHMZOHQL-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF CN1CCc2cn(C)nc2[C@@H]1c1ccc(Oc2cccnc2)o1 963953990 FMEBFYOVTINEBE-KRWDZBQOSA-N 310.357 2.778 0 1 DFAF O=C(OP(=O)(O)OC(=O)c1ccccc1)c1ccccc1 33996175 HQYOAUQRZRQVDY-UHFFFAOYSA-N 306.210 2.801 0 1 DFAF N[C@H](Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O 1772629156 NXYXVZZYVSIIEB-CQSZACIVSA-N 319.744 2.660 0 1 DFAF CCC/C=C1/CCCO[C@@](C(=O)NCCOC)(C(F)(F)F)C1 13828999 CUZWYTZBXFEUDE-ZDWRTJATSA-N 323.355 2.977 0 1 DFAF O=C(O)CCCCCCCCNS(=O)(=O)c1ccccc1 13822271 CHADKCBWJIDVLS-UHFFFAOYSA-N 313.419 2.780 0 1 DFAF COc1cc2c(cc1OC)[C@]13C[C@@H](OC)CC=C1CCN3CC2 59106304 JFTFAFXAMXYRQA-KXBFYZLASA-N 315.413 2.896 0 1 DFAF CCCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948239 PLLMARXCWGFAJQ-GTNSWQLSSA-N 314.385 2.974 0 1 DFAF Cc1c(O)c(C=O)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356777433 VRTBAPZJMJAHOL-CYBMUJFWSA-N 314.293 2.631 0 1 DFAF OC1([C@@H](CN2CCNCC2)c2ccccc2F)CCCCC1 38304546 LBHZTGKCTKOYTN-INIZCTEOSA-N 306.425 2.510 0 1 DFAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccccc1 36330265 QYFIZVJCBMQDSR-UHFFFAOYSA-N 312.441 2.587 0 1 DFAF Cc1cccc(O)c1-c1oc2cc(O)cc(O)c2c(=O)c1O 238760843 KJUMUMWJYIOICG-UHFFFAOYSA-N 300.266 2.591 0 1 DFAF CCOc1ccccc1[C@@H]1N(c2ccccn2)C(=O)[C@@H]2CCCN21 250521243 SPAHCAOHZNBQOI-YJBOKZPZSA-N 323.396 2.990 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@H](CO)[C@@H]2O 299870116 MWYASXMURYJSCR-LREMKWBOSA-N 302.414 2.828 0 1 DFAF in-vivo COC[C@@H]1CN(c2noc3cc(OCCCF)ccc23)C(=O)O1 299825119 WJTONSIKGPECAQ-NSHDSACASA-N 324.308 2.538 0 1 DFAF Cc1csc(CC(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587654599 VPVRRSALCZRHIO-UHFFFAOYSA-N 319.773 2.698 0 1 DFAF COc1cc2nc(-c3nc(Cl)cnc3N)[nH]c2cc1Cl 587087510 RKKIEONRHWEPNH-UHFFFAOYSA-N 310.144 2.918 0 1 DFAF CC[C@@]1(C)C[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586888427 JECOZOOORNNFBX-BMIGLBTASA-N 307.419 2.717 0 1 DFAF N[C@H](Cc1cscn1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587029007 DGWHDGCSGFUHCX-MRVPVSSYSA-N 313.308 2.676 0 1 DFAF COc1cc(Cl)ccc1-c1nc2cccc(C(N)=O)c2[nH]1 587067022 YLGMAKOYHAZFAK-UHFFFAOYSA-N 301.733 2.991 0 1 DFAF COC(=O)c1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cn1 587178164 SSHPXFSPTCNRNB-UHFFFAOYSA-N 306.684 2.599 0 1 DFAF Nc1ccc([C@]2(C3CC3)NCCc3c(C(=O)O)cccc32)cc1 963127934 YTNNBCHIWKMQFO-IBGZPJMESA-N 308.381 2.766 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@]21[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@H]41 963136082 XQPYWORFLSJOJF-HEYSCTRRSA-N 307.393 2.504 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@](C)(CCC(C)(C)O)c3cccc1c32 963030532 NWMDZFCMFMTHOS-KZULUSFZSA-N 302.418 2.506 0 1 DFAF Cn1c(N)nc(Cl)c1[C@@H]1c2c(F)cccc2C[C@H]2CCCN12 963112580 UBINGJAUUFRJCA-MFKMUULPSA-N 320.799 2.905 0 1 DFAF CC(=O)OC[C@H]1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 5857280 OYRKZFZGGKPXGO-SECBINFHSA-N 301.125 2.865 0 1 DFAF C[C@H]1CCCCN1C(=O)Cn1ncc2c3ccccc3nc-2c1O 103535953 GYSOURXGALOUQJ-LBPRGKRZSA-N 324.384 2.643 0 1 DFAF CCN(CC)C[C@H](c1ccccc1Cl)N1CCN(C)CC1 28528095 QTTCACCZQJMMRH-QGZVFWFLSA-N 309.885 2.970 0 1 DFAF CN[C@H]1Cc2c[nH]c3c(Cl)ccc(c23)[C@]12C=C(C)C(=O)O2 14688887 SDYOUVJWVNBXPX-BLLLJJGKSA-N 302.761 2.664 0 1 DFAF biogenic CC1(C)C[C@H](O)C(=O)[C@@]2(C)[C@@H]3C[C@]4(CO)C=C[C@@H](C4)[C@H]3CC[C@H]12 238751377 YGCQQHCIEPDPBO-AMGUTXRSSA-N 318.457 2.954 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccc(Cl)cc1)C2 253634488 OLUBFGKMXSPBNJ-OFQRWUPVSA-N 323.820 2.584 0 1 DFAF c1cncc(OC[C@@]23COC[C@@H]2CN(Cc2ccsc2)C3)c1 299843481 SFVXBYZNMLRCTO-DOTOQJQBSA-N 316.426 2.671 0 1 DFAF O=C(c1ccc(Cl)cc1)N1CCC(N2CCCOC2=O)CC1 299849894 JUTFPZVXCGHXHS-UHFFFAOYSA-N 322.792 2.787 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc([C@H](C)O)s1)O2 587415109 WXKBOUMALMBCJG-QPUJVOFHSA-N 304.371 2.794 0 1 DFAF N=c1[nH]c2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc-2c(Cl)[nH]1 586885083 UPSXDOWONNEDHE-QTOGRPEHSA-N 303.797 2.838 0 1 DFAF C[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347969 CGUIRCDCZHYROS-WBVHZDCISA-N 302.301 2.641 0 1 DFAF COC(=O)c1cccc2nc(-c3ccc(F)c(OC)c3N)[nH]c12 587133219 MTSLVEIMNMLMIP-UHFFFAOYSA-N 315.304 2.746 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cnc(Cl)s2)N1 962910924 NRKQOXHEYLSSFN-GXSJLCMTSA-N 312.753 2.624 0 1 DFAF CCO[C@H]1c2c(cc(OC)c(C(C)=O)c2OC)OC(C)(C)[C@@H]1O 13305675 HIJWQLHNJLPEFB-JKSUJKDBSA-N 324.373 2.516 0 1 DFAF biogenic CC[C@@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1 13475236 IRVOHUFHTRNURC-WTNCMQEWSA-N 321.384 2.991 0 1 DFAF CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1 13803940 ARBNKJFPDYRWBW-UHFFFAOYSA-N 315.350 2.501 0 1 DFAF Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCO4)C1=O 13834033 FOLKKPQIBNCGSY-CYBMUJFWSA-N 321.380 2.984 0 1 DFAF Cn1cnc2c(N3CCCCC3)nc(-c3cccc(O)c3)nc21 1857541118 YVWYIDMUPOLMLY-UHFFFAOYSA-N 309.373 2.726 0 1 DFAF CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CC(=O)OC 3779351 NRJGVYZHNXYJPY-WBMJQRKESA-N 306.431 2.620 0 1 DFAF O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1 103245725 QQFXWVSCJWDJQH-UHFFFAOYSA-N 308.297 2.783 0 1 DFAF C[C@@H]1Cn2c(=O)[nH]c3cc(Cl)cc(c32)CN1CC1CCC1 26935357 OHCDAJUVILOSQN-SNVBAGLBSA-N 305.809 2.987 0 1 DFAF CCN(C)C(=O)N1C[C@@H](N)[C@@H](c2ccc(Cl)cc2Cl)C1 28899453 OZVGISLZEFJBLP-DGCLKSJQSA-N 316.232 2.792 0 1 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)c(F)c2)CC1 61926612 CFIXPFPBOPIAQM-CYBMUJFWSA-N 307.365 2.940 0 3 DFAF CC[C@H]1[C@H]2CCN3CC[C@@]4(C(=C2C(=O)O)Nc2ccccc24)[C@@H]13 2356765176 XKJUCFICKFIVIV-XADVXLBKSA-N 310.397 2.823 0 1 DFAF C[C@@H](NC(=O)Nc1ncc2c(N)n[nH]c2c1F)c1ccccc1 210709494 XXQMMXUNDFBWHS-MRVPVSSYSA-N 314.324 2.562 0 1 DFAF COC(=O)CCc1cncn1Cc1ccc(Br)cc1 45348706 XHCBLGDBHDZHFR-UHFFFAOYSA-N 323.190 2.800 0 1 DFAF Cc1ccc(-c2nc[nH]c(=N[C@H]3CC[C@H](CN)CC3)c2O)cc1 1911585607 VHCSLMOVMOSQMX-CTYIDZIISA-N 312.417 2.509 0 1 DFAF COc1ccc([C@@](O)(CC[Si](C)(C)C)Cn2cncn2)cc1 196047268 UQUSELPXMXMCAB-MRXNPFEDSA-N 319.481 2.903 0 1 DFAF COc1ccc([C@@H]([C@H](C)O)[C@@H](O)c2ccc(OC)cc2)cc1 141363803 KKTBJMXEKPXZHK-RZAIGCCYSA-N 302.370 2.902 0 1 DFAF endogenous,in-man O[C@H](c1ccc(Br)cc1)c1nc2cc(F)cnc2[nH]1 586997245 PITZMYIAELFUNL-LLVKDONJSA-N 322.137 2.941 0 1 DFAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cncnc2[nH]1 587114122 ZLTAKYWURRMALC-JTQLQIEISA-N 307.279 2.614 0 1 DFAF CCc1ccccc1NC(=O)c1nc2nc(C(=O)OC)ccc2[nH]1 587240335 CLAKLDPOWZWLPN-UHFFFAOYSA-N 324.340 2.559 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586889179 LFKDVCUJKOOOCD-GKINPVFPSA-N 302.403 2.815 0 1 DFAF CCc1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cnn1CC 587432982 UGQYZWSDBSSVIH-XIKOKIGWSA-N 312.369 2.963 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3c(C)nccc3[nH]2)c1 586922073 PXUMTSOVBKZRKX-UHFFFAOYSA-N 315.398 2.651 0 1 DFAF COc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cn1 587154767 DRMXJWYEPOJSGP-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](CC(=O)O)[C@H]1C)[C@@H](C2)C3=O 587448805 GKOKUHGTXTVHFB-FLGGFAOOSA-N 316.353 2.702 0 1 DFAF Nc1cnc(-c2nc3c(F)c(Br)ccc3[nH]2)nc1 587252919 SYPASHZPGUXDPH-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587195004 DZKXAUIHHKGYRK-LLVKDONJSA-N 308.385 2.880 0 1 DFAF Nc1cc(-c2nc3c(O)nc(S)nc3[nH]2)c2ccccc2c1 587252196 SUUGNERIKLZCHZ-UHFFFAOYSA-N 309.354 2.750 0 1 DFAF CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cccc(OC)c1 5886482 PTELYRUKOKKZSO-UHFFFAOYSA-N 300.402 2.911 0 1 DFAF COc1ccc([C@H]2COc3cc(O)c(OC)cc3C2)c(O)c1 14758802 MEHJSEWFUDZGDI-LLVKDONJSA-N 302.326 2.834 0 1 DFAF endogenous,in-man COc1cc(NC(=O)c2ccc3nc(N)sc3c2)ccn1 169305316 UOMNLTBYMZCQDC-UHFFFAOYSA-N 300.343 2.534 0 1 DFAF CCc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1 169728243 DFTMIJMXBDIUIH-UHFFFAOYSA-N 320.805 2.926 0 1 DFAF CCCCOc1ccc(-c2nnn([C@H](C)C(=O)OCC)n2)cc1 4130082 UKWJCZGGDPFBFK-GFCCVEGCSA-N 318.377 2.643 0 3 DFAF CC(=O)NC[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cccs1 100909361 VDPHFEYJNHHGHQ-YCWXDZGZSA-N 302.443 2.750 0 1 DFAF COc1ccc(-c2csc([C@@](C)(O)c3cccnc3)n2)cn1 61908759 NIKJZFXKIQJCPD-INIZCTEOSA-N 313.382 2.865 0 3 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 34172292 ASGRTYKWASRDOG-OAFZBRQQSA-N 324.332 2.708 0 3 DFAF CC(C)(O)[C@@H]1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 36374672 DEXSJSJGCRBJHX-SFHVURJKSA-N 314.381 2.957 0 1 DFAF COc1cc(N[C@@H](C)CCCNC(=O)NO)c2ncccc2c1 43015985 NMEOTXVTXSBXIL-NSHDSACASA-N 318.377 2.512 0 1 DFAF c1cc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccoc2)ccn1 299842335 MGCPAHUJWWSBOD-BZSNNMDCSA-N 314.385 2.623 0 1 DFAF CO[C@@H](c1cncs1)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587413839 PUJWMJMBTHOWPB-IUODEOHRSA-N 304.371 2.755 0 1 DFAF CC1=C(c2ccc3nc([C@@H]4C[C@H]5C=C[C@@H]4C5)[nH]c3c2)NNC(=O)C1 587967810 SOTAUWQRUGXKDF-OUCADQQQSA-N 320.396 2.998 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1F 587137298 YAMWCSAOVJMCGW-ZDUSSCGKSA-N 321.262 2.953 0 1 DFAF Cc1ccnc2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc12 587041784 GEMVHAJFTUKWCJ-SNVBAGLBSA-N 304.419 2.886 0 1 DFAF COc1cc2c3c(c1)OC1(CCC(N(C)C)CC1)[C@@H](C2)C3=O 587430970 XCEZTHFIGAWIIK-FHBSJOOWSA-N 301.386 2.686 0 1 DFAF Cn1nnc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1C(F)F 587129272 VTXOQAHMJKVFBD-UHFFFAOYSA-N 318.209 2.710 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)C1(O)CCCC1 963054351 IHCZUEDEONZUKS-GOSISDBHSA-N 312.413 2.909 0 1 DFAF COc1ccccc1N1CCN(Cc2ccc(CO)s2)CC1 13445376 DGESRLVPERSCQG-UHFFFAOYSA-N 318.442 2.571 0 1 DFAF CN1CCN([C@@H]2CC(=O)c3c(Cl)sc(Cl)c32)CC1 19365670 SAMZNQQDWNOPLZ-SSDOTTSWSA-N 305.230 2.930 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C(=O)Cc3ccccc3CN1CC2 169318288 CWJFFHITUVRQTO-HXUWFJFHSA-N 323.392 2.928 0 1 DFAF Cc1nn(C)c2nc3ccccc3c(NCCC[S@](C)=O)c12 169330158 KRLSXXPWROBTJO-QFIPXVFZSA-N 316.430 2.610 0 1 DFAF N#CN1CCC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1 1857549474 NXMCBHBXMNGZKB-ZDUSSCGKSA-N 312.398 2.942 0 1 DFAF C=C(NOc1cc(N)cc([N+](=O)[O-])c1)c1ccccc1OC 2549473 BLHZOXKPEUQDBA-UHFFFAOYSA-N 301.302 2.740 0 1 DFAF O=C(Nc1ccccc1F)C1=C(O)CCn2c1nc1ncccc12 100830422 NPNFYGIOYAIFGA-UHFFFAOYSA-N 324.315 2.882 0 1 DFAF Fc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@H]3F)[nH]c2c1 2356300762 XPEKIVGLSQTLSQ-IUODEOHRSA-N 307.344 2.793 0 1 DFAF COc1ccc([C@@H](O)[C@@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589427 WGVFEYQMUJAWIJ-QZTJIDSGSA-N 311.337 2.773 0 1 DFAF biogenic COc1cc(=O)oc(C=Cc2ccc3c(c2)OCO3)c1OC 13434418 OCTOUTVGBYMWGI-UHFFFAOYSA-N 302.282 2.556 0 1 DFAF biogenic CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC[C@@H]1CC)CC2=O 587479797 CSNRQUMCYRJFLS-BBATYDOGSA-N 317.385 2.595 0 1 DFAF COc1nccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12 587166712 HCCWRVDGRXUEKP-VOTSOKGWSA-N 312.304 2.758 0 1 DFAF OCCc1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587088991 VPIVREPNJXJAJG-NSHDSACASA-N 307.344 2.847 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ncc(F)cn1)CC2=O 587471257 KIRONPQDXQKCCI-CQSZACIVSA-N 302.305 2.980 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(Cl)ncnc3[nH]2)cc1 587934101 AXTGVWLPXGGBCG-PRHODGIISA-N 318.764 2.852 0 1 DFAF FC(F)(F)c1ccn(CCc2nc3cc4c(cc3[nH]2)OCO4)n1 587117556 DNPIZYMHQOVLLM-UHFFFAOYSA-N 324.262 2.750 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccnn1 587587563 OLJQTDDAKHEBQQ-CRAIPNDOSA-N 320.304 2.885 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(N)=S)N1 587844392 NPZICMZLGNUYLP-QTTZVWFDSA-N 317.227 2.624 0 1 DFAF CN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)O1 13863843 HECRGEOVILEIIV-UHFFFAOYSA-N 315.394 2.835 0 1 DFAF Cc1ccc2c(c1)C(=O)N([C@H](CC(=O)O)c1cccs1)C2=O 1857745408 IAYJRKAYQQVNJQ-GFCCVEGCSA-N 315.350 2.869 0 1 DFAF OCCCCn1c(Cn2ncc3ccncc32)nc2ccccc21 1857747452 UYEQJFQWWCIWTD-UHFFFAOYSA-N 321.384 2.602 0 1 DFAF NC(=O)c1c[nH]c(C=CCCCCCCCCC(=O)O)cc1=O 2356405059 FQHXRDDMWDQLPV-UHFFFAOYSA-N 320.389 2.692 0 1 DFAF Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)O 6769853 FJDKPRJAOIRITB-UHFFFAOYSA-N 300.339 2.513 0 1 DFAF O=C(O)c1ccc(CNC(=O)c2cc3cc(O)ccc3[nH]2)cc1 27551548 WOIOGQRWTIJPBK-UHFFFAOYSA-N 310.309 2.502 0 1 DFAF COc1cc(NC(=O)[C@]2(C)CCN2C(C)C)cc(OC)c1OC 61925548 IKCODJVDFUNRFW-KRWDZBQOSA-N 322.405 2.524 0 3 DFAF CCc1cc(=O)oc2nc(C(F)(F)c3ccccc3)[nH]c(=O)c12 66076024 WMBGEHGMRAXOEY-UHFFFAOYSA-N 318.279 2.579 0 1 DFAF CCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@@H](N)CO 2356727981 VKNVTBLRNBCIQW-OKZBNKHCSA-N 315.498 2.895 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946491 FHVHGYDNLNQVRZ-POZPYMCTSA-N 308.462 2.722 0 3 DFAF N[C@@H]1CN(c2ncccn2)C[C@H]1c1ccc(Cl)cc1Cl 36310949 XDFIFHVICUYMGV-WCQYABFASA-N 309.200 2.715 0 1 DFAF Cc1cc2c(cc1Cl)SC1=NC[C@@H](C)N1S2(=O)=O 34165511 CXGMPEMCLSUGHD-SSDOTTSWSA-N 302.808 2.503 0 1 DFAF COCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)O)C[C@@H]1C=C(C)C[C@@H]2O 84689335 ONAHXOAQOPJNJM-LLDVTBCESA-N 324.417 2.607 0 1 DFAF CC1(C)CC(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)CC(C)(C)N1 91390889 MEJKPQKZFZHQRZ-SFHVURJKSA-N 310.482 2.553 0 1 DFAF O=C(O)C[C@]1(c2ccc(F)cc2)[C@H]2C[C@H]3C[C@@H](C2)[C@@H](O)[C@H]1C3 254128297 KOZSZPHYRMXVGE-WSVXDUBVSA-N 304.361 2.965 0 1 DFAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587162789 LOCULLSGDWSDCU-UONOGXRCSA-N 320.331 2.949 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=COc3ccc(N)cc31)O2 587392174 XRZHVUGQRSCXLM-GOSISDBHSA-N 308.337 2.926 0 1 DFAF CCCCOc1ccc(-c2nnc(NC(=O)[C@H](C)N)s2)cc1 14951931 CRVHHAASFSZKST-JTQLQIEISA-N 320.418 2.670 0 1 DFAF COC(=O)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N1C(=O)OC 15924772 PCIUZCZLNGIZPT-MRXNPFEDSA-N 320.345 2.520 0 3 DFAF CCNc1ncc(C(=O)NCC[C@H]2C(C)=Nc3ccccc32)cn1 169352256 KVZYZVBFHQAOPA-AWEZNQCLSA-N 323.400 2.918 0 1 DFAF Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1 38316785 XCILVOURWDGPPK-UHFFFAOYSA-N 308.341 2.557 0 1 DFAF Cc1cc(C)n(CCCNc2nccc(-c3ccncc3)n2)n1 45350361 KVPMRBLRRKWPJT-UHFFFAOYSA-N 308.389 2.854 0 1 DFAF O=C(O)c1c(/C=C2\c3ccccc3C[C@H]2O)ccc2c1OCO2 95920889 SLQGUUWKGRSNCG-WTWVRAIASA-N 310.305 2.571 0 1 DFAF in-vitro O=C(Nc1ncccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O 95575130 CPRLLUZKCILMHU-ZDUSSCGKSA-N 323.356 2.801 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(=O)OCCC(C)C)O2 587401998 UYXAXYCHPCDIED-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF Fc1cc2c(c(Cc3nc4cnc(Cl)[nH]c-4n3)c1)OCOC2 587172126 WMECMJOUOABAML-UHFFFAOYSA-N 320.711 2.554 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc(C(=O)OC)cc3[nH]2)c1Cl 587064554 CHAYLUSOJGYBQT-UHFFFAOYSA-N 320.736 2.792 0 1 DFAF COc1cc2[nH]c(C(=O)Nc3ccccc3Cl)nc2cn1 587060285 JUGKPCJKUQLXDR-UHFFFAOYSA-N 302.721 2.872 0 1 DFAF COC(=O)c1cccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c12 587081575 CNMXWRYOONQVCM-MRVPVSSYSA-N 304.737 2.809 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncc([C@@H](C)O)s1)[C@@H](C2)C3=O 587448765 CFMBIZMRLCEQTL-IDAGWBSOSA-N 317.366 2.694 0 1 DFAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2ncc[nH]c-2n1 587120699 DDNFAHNYIFUHEC-UHFFFAOYSA-N 322.172 2.732 0 1 DFAF CC(C)c1nn(C)c2c1[C@@]1(CC[C@@H]3C[C@H]1CCC3=O)NCC2 962917977 MLWMUEIPLUZSNC-VFVRVIDISA-N 301.434 2.664 0 1 DFAF CCC(CC)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 13524686 JMNBWZSXAHIBNY-UHFFFAOYSA-N 301.799 2.588 0 1 DFAF O=c1ccoc2c(Cn3ccnc3)ccc(Br)c12 13861989 QYFIAVSWVXIKAW-UHFFFAOYSA-N 305.131 2.800 0 1 DFAF in-vivo C/C(=C\[C@@H](C)C[C@@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 14420100 ZFJQEOCQSGFKLB-AEZRKKGLSA-N 319.401 2.896 0 1 DFAF C[C@@H]1Cc2cc(N3CCCC3)ccc2-c2cc(=O)c(C(=O)O)cn21 1857770104 BTEHKWCDEKDTLU-GFCCVEGCSA-N 324.380 2.931 0 1 DFAF Cn1cc(C(=O)NC2CCCC2)c2c3ccccc3n(C)c2c1=O 423578 QZNFOYLNJANEOX-UHFFFAOYSA-N 323.396 2.703 0 1 DFAF O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1 580065 ZMHLBTNQOHNREL-UHFFFAOYSA-N 320.352 2.592 0 3 DFAF COc1cc2cc(C3=NNC(=O)C[C@H]3C)sc2cc1OC 3802658 KIYDKXDCNSPKQQ-MRVPVSSYSA-N 304.371 2.779 0 1 DFAF investigational COc1cc2c(cc1O)CCCN1CCC3=CC[C@@H](OC)C[C@@]321 2356486939 JQXBUOFFMQMBJB-DNVCBOLYSA-N 315.413 2.983 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCC(F)(F)F)=C[C@H]2O1 101416133 UMKKONRNXMXJRS-VXNVDRBHSA-N 313.197 2.622 0 1 DFAF CN(CCCn1cccn1)C[C@]1(c2ccc(F)cc2)CCOC1 20909298 BOJBVTPCBWXGIN-GOSISDBHSA-N 317.408 2.702 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ncnc2c1oc1ccc(Cl)cc12 34634095 ZOXUBQNZEHLDQM-QWRGUYRKSA-N 314.776 2.922 0 1 DFAF O=C(Nc1cnc(-c2ccncc2)c(-c2ncco2)n1)C1CC1 35000266 ZUPUHAHWMGRZHY-UHFFFAOYSA-N 307.313 2.542 0 1 DFAF c1cnc(N2CCCCCCC2)c(CNC[C@H]2CCOC2)c1 39372136 STCKVNWHJQVKON-MRXNPFEDSA-N 303.450 2.978 0 1 DFAF COc1cc2c[n+](CCc3cccc(F)c3)c(O)cc2cc1O 71294579 WEYGTSFYVCZYAR-UHFFFAOYSA-O 314.336 2.929 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(O)c2)N1 73257973 OVGJDGSIHKLNQM-SJORKVTESA-N 322.364 2.650 0 1 DFAF C[C@H](NCCNC(=O)C1=CC(C)(C)NC1(C)C)c1cccs1 40640004 GTKKGOMPKRKKAS-LBPRGKRZSA-N 321.490 2.602 0 1 DFAF Cc1cccc(C)c1CCC(=O)Nc1nnc2n1CCS2 96933433 LYJMTDMQIGWSDV-UHFFFAOYSA-N 302.403 2.572 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(N)CC2)N1 587744603 HSEWFXKZNKFRSC-CLAHSXSESA-N 311.198 2.954 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(C)c1Cl)O2 587378412 BZQSDFHHZKIHMS-LBPRGKRZSA-N 305.765 2.979 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3ncc(C)cc3[nH]2)cc1 587225329 PQLWIJRXPFRMDE-UHFFFAOYSA-N 310.357 2.908 0 1 DFAF CCCC(=O)O[C@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438713 HKQLNZZTUYCTPF-AJAPIDPKSA-N 318.369 2.933 0 1 DFAF COC(=O)c1ccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2c1 587082573 SKBBVVPSKXQRTP-QMMMGPOBSA-N 304.737 2.809 0 1 DFAF C[C@H](Oc1ccc2ccccc2c1)c1nc2c(O)nc(N)nc2[nH]1 587951377 KWFXDZQOJPMIGE-VIFPVBQESA-N 321.340 2.934 0 1 DFAF CCCCNc1nc(N)nc2ccn(Cc3nccs3)c12 1772601711 UFKYDGDJFQKPTF-UHFFFAOYSA-N 302.407 2.730 0 1 DFAF COC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455165 DMRUXWXAEJRYBZ-RCOVLWMOSA-N 304.129 2.519 0 1 DFAF CCC(C)(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 13524682 RLHBDBWDXYRDOA-UHFFFAOYSA-N 301.799 2.588 0 1 DFAF COc1ccc(CNc2ncnc3c(C(C)C)n[nH]c23)cc1O 13538212 HQQQZRZVXWMIEP-UHFFFAOYSA-N 313.361 2.803 0 1 DFAF OCCC/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1 13609537 YTUQASLUVYJGNJ-ZCXUNETKSA-N 311.410 2.884 0 1 DFAF Cc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1F 1857755609 OCKQRALRJHBGGQ-UHFFFAOYSA-N 306.337 2.886 0 1 DFAF O=C(CN1C[C@@H](c2ccccc2)CC1=O)Nc1ccc(F)cc1 4924371 PTNOWUHEPVATLT-AWEZNQCLSA-N 312.344 2.780 0 3 DFAF Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12 103244346 HQULADLZWVATRC-UHFFFAOYSA-N 306.281 2.749 0 1 DFAF O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)C(=O)CCC1 28710854 LFRQKSYGERNDHH-UHFFFAOYSA-N 304.305 2.724 0 1 DFAF C[C@@H](NCc1ccc(OCc2ccccc2Cl)cc1)C(N)=O 27654155 QWRXERHYJYREES-GFCCVEGCSA-N 318.804 2.882 0 1 DFAF CSc1ccc(CNC(=O)[C@]2(C)CCCN(C(C)=O)C2)cc1 61904238 OYLFPWXLHOEYCV-QGZVFWFLSA-N 320.458 2.673 0 3 DFAF C[C@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@H]12 2356673712 NTGNMXPYTNTRBO-JBBRZBFTSA-N 306.446 2.930 0 1 DFAF Nc1ccc2c(=O)cc(-c3ccc(Br)s3)[nH]c2n1 31900911 USCOXGKLCOOGGG-UHFFFAOYSA-N 322.187 2.996 0 1 DFAF CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2cccc(Cl)c2)C1=O 40641066 XBXQAPJSAAMGTL-GFCCVEGCSA-N 321.809 2.822 0 1 DFAF CCO[C@@H](CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1 473110336 VLHKHZQZPUFOHZ-INIZCTEOSA-N 318.373 2.860 0 1 DFAF COC(=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806515 JVASSPOPTRITEK-CPFSXVBKSA-N 316.170 2.511 0 1 DFAF Nc1cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2cc1N 587092560 RMCWADJFCHNCLH-UHFFFAOYSA-N 311.267 2.877 0 1 DFAF N[C@H](c1ccsc1)c1nc2cc(Br)cnc2[nH]1 587025614 OUBUZZGUSFCXBC-SECBINFHSA-N 309.192 2.830 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncccn1 587586621 KWBDDQSLCFTVJD-RHSMWYFYSA-N 320.304 2.885 0 1 DFAF CCNC(=O)CCc1nc2cc(F)cc(Br)c2[nH]1 587231021 QBQJFBJTLIXVGA-UHFFFAOYSA-N 314.158 2.533 0 1 DFAF CC[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587825277 CKTDDYMKHJUYIX-WPPNPWJKSA-N 316.170 2.812 0 1 DFAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cncnc2[nH]1 587200992 CYCZVHATQVMZDR-UHFFFAOYSA-N 319.409 2.934 0 1 DFAF CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)c1ccccc1 225940017 GUHGGLPTVJEQIO-UHFFFAOYSA-N 322.368 2.780 0 1 DFAF C[C@H]1CCc2nn(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2C1 5148491 ATMGIUWACRWJMB-RZLSGREXSA-N 303.450 2.949 0 1 DFAF CO[C@]1(C)Oc2ccc(C(C)=O)c(O)c2-c2c(O)ccc(O)c21 13430782 WROCHWGPLQNJBC-QGZVFWFLSA-N 316.309 2.885 0 1 DFAF biogenic CSc1ccc(NC(=S)NCCCn2ccnc2)cc1 13679598 NORWENIARPWRKO-UHFFFAOYSA-N 306.460 2.982 0 1 DFAF O=C1N=Nc2nc(CNCCc3ccncc3)nc3cccc1c23 169710168 PPBFSEBMPYVASU-UHFFFAOYSA-N 318.340 2.595 0 1 DFAF N[C@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1 166839538 XBDSWWBAHJQAKK-INIZCTEOSA-N 322.412 2.772 0 1 DFAF CCCCNC(=O)[C@@]1(C)CON=C1c1ccccc1OCC 2468117 SYDIQXBPZQLXCK-KRWDZBQOSA-N 304.390 2.742 0 1 DFAF CC(=O)N1CCc2c(c3cc(Cl)ccc3n2CCC(=O)O)C1 103255650 KENTVNFHBUBUAM-UHFFFAOYSA-N 320.776 2.674 0 1 DFAF Cc1ccc2nc3c(O)n(CCCN4CCCC4=O)cnc-3c2c1 103591791 PUCVIAZMERCGAJ-UHFFFAOYSA-N 324.384 2.563 0 1 DFAF CCOC(=O)N1[C@H]2CC[C@H]1CC(O)(c1cccc(Cl)n1)C2 100049814 GTHZKERFVJBMEY-QWRGUYRKSA-N 310.781 2.706 0 1 DFAF c1ccc(N2CCN(CN3CCN(c4ccccc4)C3)C2)cc1 29132161 ZKMPAPGCXXQZJL-UHFFFAOYSA-N 308.429 2.503 0 1 DFAF Cc1ccncc1-c1cc(F)cc(-n2nnc(-c3ncc[nH]3)n2)c1 28395691 CZOBXSJMLFQPBT-UHFFFAOYSA-N 321.319 2.562 0 1 DFAF COc1cccc2c1CCC[C@@H]2NC(=O)c1cc(O)ccc1O 114426384 AUMZJANRPWWZRO-HNNXBMFYSA-N 313.353 2.914 0 1 DFAF O=S(=O)(Nc1ccc2cccnc2c1O)c1ccc(F)cc1 66104563 BKXZTMSAOVCSDT-UHFFFAOYSA-N 318.329 2.880 0 1 DFAF C[C@@H](C1=C(O)[C@@](C)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1 26842531 QEMFELKWQZBUPG-ZMZPIMSZSA-N 317.385 2.832 0 1 DFAF CO[C@@H]1CC=C2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 1649221 SBKWDDFZATZPLR-BEFAXECRSA-N 313.397 2.998 0 1 DFAF biogenic COc1ccc(C(N)=O)cc1C(=O)Nc1ccc(Cl)cc1 73292956 SFSMTPZWCREKGN-UHFFFAOYSA-N 304.733 2.700 0 1 DFAF CCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OCNC 85597524 WZHUVGMMRDZBCN-OAHLLOKOSA-N 309.406 2.655 0 1 DFAF biogenic,in-vitro COc1ccc(C(=O)[C@H]2CN=C3C=C(C)C=CN3C2)cc1F 43013120 BKYXZLVDVRWMQZ-ZDUSSCGKSA-N 300.333 2.821 0 1 DFAF CCOC(=O)C[C@H]1C(=O)Nc2ccc(OC(F)(F)F)cc21 653885936 DJWLDXZTMLRDOU-SECBINFHSA-N 303.236 2.574 0 1 DFAF NC(=O)c1cccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12 586878433 DDLDFTLUVDZGHT-HJWRWDBZSA-N 307.309 2.530 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(OC)c(F)c1)[C@@H](C2)C3=O 587428227 YDCRKEQXNGMPJR-ZBEGNZNMSA-N 315.300 2.727 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1[C@@H]2COC[C@@H]12 587610184 PLEXERRVHVGQCU-NGOSSMBMSA-N 324.332 2.615 0 1 DFAF Fc1cc2c(c(Cc3nc4cc(F)cnc4[nH]3)c1)OCOC2 587172117 WAYOKNRPPKAAJM-UHFFFAOYSA-N 303.268 2.693 0 1 DFAF Cc1ccc(C)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc12 587259792 IOMHUDRUMIGMFH-AWEZNQCLSA-N 308.385 2.521 0 1 DFAF C[C@H]1C[C@@H]1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772646618 VFBZJGNTYBYHBO-ABHRYQDASA-N 324.432 2.877 0 1 DFAF Cc1ccc(F)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 5892325 MVPSRHHEAKHSAK-UHFFFAOYSA-N 312.352 2.557 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(n1cc3[nH]n(C)c4cccc(c1=O)c34)C2 169694245 JTKYQKMRKDHHPR-FUNVUKJBSA-N 310.401 2.619 0 1 DFAF O=c1c2cn[nH]c2c2ccc(-c3ccncc3)cc2n1CCF 205103780 VFLYEIXGKQSVIK-UHFFFAOYSA-N 308.316 2.909 0 1 DFAF O=C1O[C@@H](CO)CN1c1ccc(-c2cc(O)c(F)cc2F)cc1 1857639075 PVKXFUMIVUCSAP-LLVKDONJSA-N 321.279 2.655 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)cc1 3819470 UOKQILSMWHDZGS-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF in-vivo O=[S@]1c2ccccc2Sc2ccc(C3=NCCN3)cc21 29485438 XEXZASBTNCQYHI-HXUWFJFHSA-N 300.408 2.668 0 1 DFAF Cc1ccccc1NC1=CC[C@@H](C)n2c1ncc(C(=O)O)c2=O 100789044 YEOSKHQEVBSWRM-LLVKDONJSA-N 311.341 2.668 0 1 DFAF NCCCN1CCN(CCCCCCOc2ccccc2)CC1 103192318 BKTDZKMUMCLVMU-UHFFFAOYSA-N 319.493 2.592 0 1 DFAF CCC(C)(C)NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101506253 SLDMIGSIUMMIOY-ZYHUDNBSSA-N 300.324 2.822 0 1 DFAF CCCN1CCN(CCC)[C@@]2(COc3cccc(OC)c3C2)C1 26017589 VRMULSJRQNKWMK-LJQANCHMSA-N 318.461 2.807 0 1 DFAF COc1cccc([C@@]2(OCCO)CCCC[C@@H]2CN(C)C)c1 29128975 CUCYIEARHKRHHK-AEFFLSMTSA-N 307.434 2.651 0 1 DFAF CCOC(=O)c1cnn2c(N)c(-c3ccc(Cl)cc3)[nH]c12 73158746 YMMGCDOHMOXTQF-UHFFFAOYSA-N 304.737 2.742 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)NCC4)c12 218985413 DRDZLMIYYXXXBJ-UHFFFAOYSA-N 308.341 2.770 0 1 DFAF COC(=O)c1cc2c(o1)CCCN1CCC3=CC[C@H](OC)C[C@@]321 85855958 DAPYBMFGKSROPI-SCLBCKFNSA-N 317.385 2.649 0 1 DFAF CONC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 253793452 XCODHUHUZYGDMD-BARDWOONSA-N 308.809 2.584 0 1 DFAF C[C@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261148974 OMGSNJPCQBNRPB-AYDFFVQHSA-N 307.438 2.863 0 1 DFAF Nc1nc(O)c2nc(SCc3cccc(Cl)c3)[nH]c2n1 653864065 QVIAYIBTMWBPPG-UHFFFAOYSA-N 307.766 2.586 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C2CC2)N1 587828460 SRGQSMYFVSBTLL-CLAHSXSESA-N 314.198 2.720 0 1 DFAF C[C@@]1([C@]2(F)CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508980 UUYNSSAUNISVTR-ROUUACIJSA-N 318.344 2.945 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cnc([C@@H](C)O)s3)nc2c1 587021871 LUIYMLZXTMQNFK-SSDOTTSWSA-N 305.359 2.757 0 1 DFAF CCCc1c(O)ccc2c1OC1(COC(C)(C)OC1)CC2=O 587475768 AGDWABNIXSRZPR-UHFFFAOYSA-N 306.358 2.832 0 1 DFAF Nc1nc(O)c2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2n1 587960616 FQJWIHQMURFSQE-UHFFFAOYSA-N 317.352 2.899 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1c(Cl)ccc(F)c1C3 587369902 RGONQPUKPJPRIP-UHFFFAOYSA-N 303.680 2.800 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2ccccc2N[C@H]1C 587400818 PBAGGLJXZGEPAI-JEOXALJRSA-N 322.364 2.978 0 1 DFAF O=NCc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1 587190855 TXKOCDOMDNKBTB-UHFFFAOYSA-N 308.297 2.827 0 1 DFAF O=C(c1ccc(Cl)cn1)n1ncc2ccc(Cl)cc2c1=O 587651284 GPRPHBDWYZZTHH-UHFFFAOYSA-N 320.135 2.787 0 1 DFAF O=C(O)c1cccc2c1CCNC21[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@H]21 963136086 XQPYWORFLSJOJF-YBEPLJCOSA-N 307.393 2.504 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccc(C=O)cc3)c3cccc1c32 963025345 NYOIVGQFIDYGFD-JLTOFOAXSA-N 320.392 2.816 0 1 DFAF Cc1ccnc2c1CCN[C@]2(C)Cn1ccc(=O)c2ccccc21 963074993 YXXYAZUIQQWKOP-HXUWFJFHSA-N 319.408 2.766 0 1 DFAF CSc1nnc(CCCO)n1-c1cccc(C(F)(F)F)c1 1857560988 QHBMGRZYLAAQIG-UHFFFAOYSA-N 317.336 2.933 0 1 DFAF COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)C(C)C)cc1 13446311 OXTNFEJOXMBLCK-GOSISDBHSA-N 318.461 2.817 0 1 DFAF CCOC(=O)c1c(C)n[nH]c1Nc1ccccc1OCCOC 15924317 WBUYWYFEFMOOSF-UHFFFAOYSA-N 319.361 2.664 0 3 DFAF C[C@H](Cc1ccc(OCc2ccncc2)cc1)N(C)CC(=O)O 1857651247 FZPSRUMZWBCHDR-CQSZACIVSA-N 314.385 2.608 0 1 DFAF CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1cc(F)cc(F)c1 13473536 AFCVMGIKVHHDRF-ZIAGYGMSSA-N 303.374 2.929 0 1 DFAF CC1(C)N=C([C@@H]2CCCN2C(=O)OCc2ccccc2)OC1=O 1640634 POPXRNKLFMNRPF-ZDUSSCGKSA-N 316.357 2.522 0 1 DFAF c1ccc(C2(c3ccccc3)OC[C@@H](Cn3cncn3)O2)cc1 4076700 WIBCMIWKROEWQX-QGZVFWFLSA-N 307.353 2.595 0 3 DFAF Cc1c(Cl)cccc1-n1ncc(C(=O)O)c1C1CCNCC1 6769802 FHFZPMOBINSNAB-UHFFFAOYSA-N 319.792 2.999 0 1 DFAF CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2C1 53276424 FJZFDESOBIVWLU-UHFFFAOYSA-N 320.352 2.677 0 1 DFAF NC(=O)COCc1ccc(OCc2cccc(Cl)c2)cc1 27657119 OZVRFBBZVKYAOC-UHFFFAOYSA-N 305.761 2.921 0 1 DFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C 2356755726 MJJVORBCNQQRMU-ZJIFWQFVSA-N 321.417 2.609 0 1 DFAF Cc1cc(Cl)c(N2C(=O)c3nccnc3C2=O)c(Cl)c1 98083663 HJASACHYAZPNBV-UHFFFAOYSA-N 308.124 2.892 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 263591518 CXGDRQWRJUSSAR-MJIHBCMPSA-N 308.462 2.722 0 3 DFAF COc1nccc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c12 587164348 SYILQKPGEBVGIE-AWEZNQCLSA-N 300.337 2.757 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1c(O)n[nH]c1C)CC2=O 587481793 HOODYRCBTKZNPS-ZDUSSCGKSA-N 302.330 2.788 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3onc(N)c3c1)O2 587392367 YGYDQHLDGWPIGM-OAHLLOKOSA-N 309.325 3.007 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)c1 587242821 TVZYTDVUCGJVCV-UHFFFAOYSA-N 323.352 2.883 0 1 DFAF Oc1ccc2c(c1)OC=C(Cl)[C@@]21NCCc2ccc(O)cc21 963331266 YDNNVHFXOVINEJ-QGZVFWFLSA-N 315.756 2.960 0 1 DFAF CCOC(=O)Nc1ccc(NCCc2ccccc2)nc1N 1772657652 YLLWILHMTBWFPT-UHFFFAOYSA-N 300.362 2.887 0 1 DFAF Nc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cn1 13600698 UIIDRMINGFGMLN-UHFFFAOYSA-N 302.447 2.919 0 1 DFAF CCCN1CCCC[C@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857546941 ZVUXZJGJTULSRK-LBPRGKRZSA-N 304.369 2.738 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccn2)s1 28461197 UUSSDOJBSVGPEU-AWEZNQCLSA-N 313.426 2.634 0 1 DFAF C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 53226299 MSBAGMRHBZWWGO-XDTLVQLUSA-N 318.314 2.707 0 1 DFAF CC(=O)Nc1ccccc1C[S@@](=O)c1nc2ccccc2[nH]1 28226466 KOIBWWYCDBQWRO-QFIPXVFZSA-N 313.382 2.829 0 1 DFAF COCCCNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124133 SOVYQYJLVBXCSV-UHFFFAOYSA-N 323.356 2.986 0 1 DFAF CCn1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1 95582945 ZPYKCIFIFZRSDS-UHFFFAOYSA-N 300.288 2.806 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)[C@H]2C 238786761 YFEJXLBNQRNBGS-UMPCLBKJSA-N 302.326 2.710 0 1 DFAF CC1(C)CCC(NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2)CC1 96273953 HMEFGJVGRKRZJZ-QWHCGFSZSA-N 314.451 2.572 0 1 DFAF COn1c(-c2ccc(C)cc2)cc2cc3c(cc21)C(=O)NC3=O 653846215 KOSWSFNDTIFWRC-UHFFFAOYSA-N 306.321 2.559 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(OC)s1)[C@@H](C2)C3=O 587453357 QGSWASXWUCVTLW-XPTSAGLGSA-N 303.339 2.649 0 1 DFAF CCN1CC[C@@]2(C[C@H]1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438092 MYZFKWLMBFAJDI-OMPKRAJASA-N 301.386 2.686 0 1 DFAF O=C(O)c1cc(F)cc2nc(Cc3csc4nccn34)[nH]c12 587041297 XYRNBQZZBJJSHY-UHFFFAOYSA-N 316.317 2.700 0 1 DFAF CCc1ccccc1NC(=O)c1nc2cc(CCO)ccc2[nH]1 587241309 SYCNQZADKBVSBE-UHFFFAOYSA-N 309.369 2.912 0 1 DFAF C[C@@H](O)c1ncc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)s1 587022842 ZWTQHAIFSPEYJG-RXMQYKEDSA-N 307.306 2.577 0 1 DFAF Cc1sc2c(c1C)CCN[C@@]21[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 963016311 XYXHHJQEAJOSFS-RYOLLNBDSA-N 311.450 2.663 0 1 DFAF O=c1[nH]nc(Cc2ccc(Cl)cc2)n1Nc1ccccc1 5836473 ONRSBKQVLSNETP-UHFFFAOYSA-N 300.749 2.691 0 1 DFAF COC(=O)C[C@]1(Cl)C(=O)Nc2c(Cl)cc(Cl)cc21 13430815 FVWCIVLAVOYSBX-LLVKDONJSA-N 308.548 2.943 0 1 DFAF biogenic Cc1ccc([S@](=O)c2cncc3sc(C(N)=O)cc23)cc1 13862361 UDXYEVHQVWGZNF-OAQYLSRUSA-N 316.407 2.870 0 1 DFAF CCOC(=O)c1c(CC)c(C(=O)OC(C)(C)C)n(C)c1C=O 14957366 HQYBZJRYRPAAEO-UHFFFAOYSA-N 309.362 2.532 0 1 DFAF COC(=O)c1c(C)nc2c(c1-c1cccc(C)n1)[C@@H](O)CCC2 169691463 FUKPLUOFIXVPPJ-AWEZNQCLSA-N 312.369 2.917 0 1 DFAF O=C1NN=C(c2ccc3nc(Cc4ccccc4)oc3c2)[C@H]2C[C@H]12 168859025 WFMKMTAILLRWFK-KBPBESRZSA-N 317.348 2.889 0 1 DFAF CC(C)[C@@H]1CC[C@H](C)[C@H]2C=C(CO)[C@@H](O)[C@H]3[C@H]1CC[C@@H](C)[C@@]23O 2356328364 UADXIAKXDDMQEN-YFTDRDDMSA-N 322.489 2.991 0 1 DFAF COc1ccc([C@@H](O)CSc2cc(O)ccc2O)cc1O 2356283265 KDQMHMXBATYNLU-ZDUSSCGKSA-N 308.355 2.638 0 1 DFAF Nc1cccc(C2=NN=C(S)Cc3cc4c(cc32)OCO4)c1 27517462 XZVIJNCCSBXSJP-UHFFFAOYSA-N 311.366 2.634 0 1 DFAF C[C@H]1NC(NC[C@@H]2COc3ccccc3O2)=Nc2ccccc21 29131001 SPAQCQRKVLKZDS-CHWSQXEVSA-N 309.369 2.768 0 1 DFAF CC=C1CN2CC[C@]34c5ccccc5N[C@@H]3C(=CO)[C@H]1C[C@@]24O 2356592569 CMDBBCMUPZOZNV-PZGXJPJSSA-N 310.397 2.535 0 1 DFAF CN1CCC(Oc2nc(N)nc3c2CCCC32CCCC2)CC1 49067109 WGLAOYZEGTWIIG-UHFFFAOYSA-N 316.449 2.680 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@H](O)C[C@@]43C)[C@@H]1CCC2=O 238747253 VKBJORLECFCFBA-DCJSOIHMSA-N 306.446 2.930 0 1 DFAF c1ccc([C@@H]2C[C@H]2Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587961785 UKHSIGPZEFBCFI-ZFWWWQNUSA-N 316.368 2.885 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(C)[nH]c(C)c1C=O)[C@@H](C2)C3=O 587439516 WDJCDXCJDBEMTN-SGTLLEGYSA-N 311.337 2.941 0 1 DFAF COc1ccc(S(=O)(=O)Cc2nc3cccc(F)c3[nH]2)cc1 586919966 AXYIIBSWRCNUDC-UHFFFAOYSA-N 320.345 2.685 0 1 DFAF COC(=O)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2n1 587032614 YWNQVAAJNQZLQB-UHFFFAOYSA-N 315.354 2.546 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc(C(=O)O)cc3[nH]2)c1Cl 587064636 DYLZZAPSQWNMPP-UHFFFAOYSA-N 306.709 2.703 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)s1 587022843 ZWTQHAIFSPEYJG-YFKPBYRVSA-N 307.306 2.577 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2ccnc(Br)c2[nH]1 586908139 ZJLVPQUEJKDPBH-LURJTMIESA-N 310.151 2.530 0 1 DFAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(O)nc(N)nc2[nH]1 587951910 JSMPPXTYKRQZHT-BBBLOLIVSA-N 305.382 2.687 0 1 DFAF CC1(CC(=O)n2nc3cc2Oc2ccc(F)cc2-3)OCCO1 587873035 BCYVYAFQBZNAME-UHFFFAOYSA-N 304.277 2.588 0 1 DFAF COc1c(C)cnc(C[S@@](=O)c2nc3cscc3[nH]2)c1C 13448600 JCNJWIYSRHPLRW-NRFANRHFSA-N 321.427 2.953 0 1 DFAF CCCCc1nc2[nH]cnc2c2nc(-c3ccc(O)cc3)nn12 13475523 XXKZVRKPSOZFQP-UHFFFAOYSA-N 308.345 2.716 0 1 DFAF OC[C@H](C/C=C/c1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 14761319 HPWAVLBKHKUIQJ-KCLDSTIOSA-N 300.354 2.843 0 1 DFAF O[C@@]1(c2ccccc2C(F)(F)F)CN2CCCC[C@@H]2CO1 169315917 OKYLTVIDYITAPF-RISCZKNCSA-N 301.308 2.735 0 1 DFAF O=C(O)C[C@]1(c2ccc(F)cc2)[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 169373576 KOZSZPHYRMXVGE-IZSWFADJSA-N 304.361 2.965 0 1 DFAF O=c1cc2n(cc1O)CCN(Cc1ccc(C(F)(F)F)cc1)C2 1857544091 FZSVXZAGRBQUEL-UHFFFAOYSA-N 324.302 2.589 0 1 DFAF COc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1O 1857564174 DQIARUFGUCEBRW-KBXRYBNXSA-N 317.385 2.991 0 1 DFAF COc1ccc2oc(SCCC(=O)N3CCCC3)nc2c1 1857570171 IEBDYYSCYHFAIU-UHFFFAOYSA-N 306.387 2.941 0 1 DFAF COC(=O)CCCCC(=O)c1cc(C)c(OC)c(C(=O)OC)c1 6521969 JFJAUPAQHVOBMD-UHFFFAOYSA-N 322.357 2.706 0 1 DFAF CC1(C)CC(N2C(=O)c3ccccc3C2=O)CC(C)(C)N1O 27102954 GXIRIBWNAOTGPT-UHFFFAOYSA-N 302.374 2.693 0 1 DFAF O=c1[nH]c(COCCc2ccc(Cl)cc2)nc2ncccc12 58592701 CKSXJJBTFDAELX-UHFFFAOYSA-N 315.760 2.731 0 1 DFAF COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C 101221512 XRZQUFNUXZKFJK-NCZKRNLISA-N 307.365 2.574 0 1 DFAF CN(C)c1ccc(-c2nc3c(s2)[C@@H](O)CCC3)c(CO)c1 53243689 GDRATDWUBJGNNJ-AWEZNQCLSA-N 304.415 2.738 0 1 DFAF Cc1cc(OCC(=O)O)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)O)C2 25204805 NNHNPMAUJVYRRM-ZYHUDNBSSA-N 306.358 2.592 0 1 DFAF biogenic CN(C)c1ccc(N2C(=O)c3ccc(N(C)C)cc3C2=O)cc1 29038358 ISAJZHDZSPPJRT-UHFFFAOYSA-N 309.369 2.619 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(O)c2)N1 73257976 OVGJDGSIHKLNQM-IAGOWNOFSA-N 322.364 2.650 0 1 DFAF Cc1ccccc1-c1nc(CN2CCC3(CC2)OCCO3)co1 72181952 VJEYTHBAAVFCRF-UHFFFAOYSA-N 314.385 2.989 0 1 DFAF Cc1cnc(N2CCC(N3CCCC3)CC2)nc1NCC(C)C 82203060 KVLGCTLEPSBBBD-UHFFFAOYSA-N 317.481 2.918 0 1 DFAF C[C@@H]1C[C@H](O)CC[C@H]1NC(=O)NCCCCc1ccccc1 1911574371 RNXIGHSJBVOLTC-DJIMGWMZSA-N 304.434 2.858 0 1 DFAF COCCn1c(-c2ccoc2)nc2c(NCC3CC3)ncnc21 82180604 WONDUKMNDXLWJC-UHFFFAOYSA-N 313.361 2.555 0 1 DFAF COc1cc2oc(CCc3ccc(O)cc3)cc(=O)c2cc1O 238781766 NEWGOTYACPSPTR-UHFFFAOYSA-N 312.321 2.998 0 1 DFAF Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1Cl 653870731 NRMWWURWZRGVIQ-MRXNPFEDSA-N 308.853 2.991 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)[C@H](C)C1)[C@@H](C2)C3=O 587449174 ICXDCLXQHIIIOS-JHNWPOLGSA-N 316.353 2.702 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nccn1C(F)F)[C@@H](C2)C3=O 587423278 TWIMHLJVXLYZPE-TVQRCGJNSA-N 306.268 2.776 0 1 DFAF CSc1cc(-n2ncc3ccc(Cl)cc3c2=O)ncn1 587654188 JJBZANAYFGLEQD-UHFFFAOYSA-N 304.762 2.551 0 1 DFAF COc1nccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12 587166711 HCCWRVDGRXUEKP-SREVYHEPSA-N 312.304 2.758 0 1 DFAF NC(=O)c1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175225 SUHNJBLQYSXEIF-UHFFFAOYSA-N 308.316 2.873 0 1 DFAF CCn1cc([C@@]2(C(F)F)CC(=O)c3cc(C)cc(N)c3O2)cn1 587383617 UBMPWNQNUUYBBN-MRXNPFEDSA-N 321.327 2.919 0 1 DFAF O=C1c2c(-c3ccc(O)cc3)ccc3cccc(c23)[C@@H](O)[C@@H]1O 13462465 HQIRTAPJDZWJHS-MJGOQNOKSA-N 306.317 2.803 0 1 DFAF endogenous,in-man Cn1c(=O)n(C)c2cc(-c3c[nH]nc3-c3ccccc3)ccc21 14958545 ROBTXVKYMUGJDK-UHFFFAOYSA-N 304.353 2.934 0 1 DFAF O=C(O)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1 164787237 YBEWIJMGHWWEFE-UHFFFAOYSA-N 305.297 2.713 0 1 DFAF OCCCNCc1nc2cccc(OCC3CCCCC3)c2[nH]1 1857544268 RAYHNWDIUKVEQH-UHFFFAOYSA-N 317.433 2.994 0 1 DFAF Cn1c(C(O)(O)C(F)(F)F)nc2cc(Cl)c(Cl)cc21 28890490 BBDPDBWPIKHOHV-UHFFFAOYSA-N 315.078 2.580 0 1 DFAF C[C@H](O)CCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2CO1 2356647915 ZEGJDKBUPYCRTG-JQWIXIFHSA-N 324.373 2.569 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)C(C)C 2356838399 LZPFFKBGBPBJAW-DVOMOZLQSA-N 309.406 2.554 0 1 DFAF O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O 62233127 DDIJQZRWMIFTHG-UHFFFAOYSA-N 320.348 2.683 0 1 DFAF COc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1 36380795 JTPRZHDOIHTZCW-UHFFFAOYSA-N 317.414 2.520 0 3 DFAF COc1ccc([C@@H](N)c2csc(Nc3cnccn3)n2)cc1 74385318 MUWRZYNAEZOEME-CQSZACIVSA-N 313.386 2.733 0 1 DFAF O=C1C[C@@H](N2CCOCC2)Oc2c1cccc2-c1ccccc1 40917214 IJVJLEXPLSCRGK-SFHVURJKSA-N 309.365 2.977 0 1 DFAF O=C(c1cc2cc(Cl)cc(F)c2[nH]1)N1CC(N2CCCC2)C1 84653831 ZNXZFUKGQBGFTI-UHFFFAOYSA-N 321.783 2.881 0 1 DFAF CC(C)CC(=O)Oc1ccc([C@@H](O)CNC(C)(C)C)cc1O 147669833 XERSHXAYVHPVTP-AWEZNQCLSA-N 309.406 2.765 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@@H](CCC(=O)O)CN2C 95566023 SCPMUXAZEPNPSO-NSHDSACASA-N 306.362 2.535 0 1 DFAF CC(C)n1nc(-c2cc(-c3ccccn3)on2)c2c(N)ncnc21 653762968 OGYKRHXGMVISFY-UHFFFAOYSA-N 321.344 2.706 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CCCC(=O)C1CC1)[C@@H](C2)C3=O 587446000 QXQYGSUWAYCFPN-HIFRSBDPSA-N 300.354 2.961 0 1 DFAF CCOC(=O)C1([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1 587401800 YNGPNRCODWJDLW-MRXNPFEDSA-N 303.358 2.644 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc(C=O)c1O)[C@@H](C2)C3=O 587448809 GLUOVDILNYCDOL-SCLBCKFNSA-N 310.305 2.702 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C(=O)O)c(C)[nH]1)[C@@H](C2)C3=O 587436844 BHQSDIVYRWMLEX-MEDUHNTESA-N 313.309 2.519 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nccn2C)N1 587756087 QTRUCJBNJWOJOO-ISVAXAHUSA-N 324.197 2.945 0 1 DFAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CN5CCCC5)CC4)c23)[nH]1 1772618158 KQBISFOOFCOEHG-HDJSIYSDSA-N 324.432 2.975 0 1 DFAF CC(C)=C(CO)CC/C(C)=C/Cc1cc(C(N)=O)ccc1N 13375998 DGLVSNIKVGBYHU-YIXHJXPBSA-N 302.418 2.965 0 1 DFAF CCOC(=O)/C=C1/C(=O)N(C(=O)OCC)c2ccc(Cl)cc21 169328907 MFYJLHLCKZWANE-DHZHZOJOSA-N 323.732 2.790 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3ccccc3F)[C@@H]12 1857607106 NCGVDJJTGIYUFS-OLZOCXBDSA-N 300.293 2.817 0 1 DFAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)NC2CCC2)cc1 2356419876 HUUPAXWCXHOLPZ-SNVBAGLBSA-N 316.357 2.686 0 1 DFAF C[C@H]1C[C@@H](C)CN(CC(C)(C)NS(=O)(=O)c2ccccc2)C1 3179518 ZBEOISVWRDLHMZ-GASCZTMLSA-N 324.490 2.721 0 3 DFAF COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1 3955978 MOYKCHLSMNZRCO-KRWDZBQOSA-N 317.389 2.773 0 1 DFAF O=C1[C@H]([C@@H](O)c2ccc(O)cc2)CCCN1Cc1ccccc1 103282556 OPASFTVNCUXXQU-ROUUACIJSA-N 311.381 2.864 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C(=O)C[C@H]12 61946778 QHSZSKZLCCRGLJ-JCJJIJFZSA-N 306.446 2.930 0 3 DFAF CCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 33891214 CCRMEIZYJDQIGT-UHFFFAOYSA-N 316.449 2.605 0 1 DFAF CC(=O)N[C@@]1(c2ccccc2)C2=NCCCN2c2ccccc21 34741337 AZXOONCXFDRYOZ-LJQANCHMSA-N 305.381 2.689 0 1 DFAF Nc1ncc(-c2ccsc2)nc1N1CCC[C@H](CCCO)C1 32598387 ZHTBCLODIJEXHX-GFCCVEGCSA-N 318.446 2.776 0 1 DFAF NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2ccncc2)c1 73165877 FAYLFPMAQJMXTG-ZDUSSCGKSA-N 320.776 2.831 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cnco1 1911578250 GKOCUWKOXITQPF-HNNXBMFYSA-N 324.340 2.855 0 1 DFAF CS/C=C(/C)n1c(C(=O)c2ccc(Cl)cc2)noc1=O 40950327 CYTXDRMDAJLYDZ-FPLPWBNLSA-N 310.762 2.902 0 1 DFAF CNc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1 653760864 IGCQNEVNGQSBBH-UHFFFAOYSA-N 313.365 2.566 0 1 DFAF CCn1cc(C(=O)C(=O)Nc2ccnc(OC)c2)c2ccccc21 653793688 RNSCFAHYANKGNL-UHFFFAOYSA-N 323.352 2.886 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)[C@H]3CCC[C@@H]31)O2 587398906 JFIDLHFJYJHKPH-YEWWUXTCSA-N 300.402 2.785 0 1 DFAF COc1cc(CC[C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccn1 587393698 KFVNJTZIXLYQRJ-ZDUSSCGKSA-N 312.369 2.947 0 1 DFAF Cc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1 13489762 LLNWFRAFZDPXES-UHFFFAOYSA-N 301.346 2.503 0 1 DFAF CSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1 6900299 FATFSLLDLBEIBM-UHFFFAOYSA-N 314.292 2.865 0 3 DFAF CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1 115625489 GLOIWIZASDIYBU-UHFFFAOYSA-N 323.400 2.858 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@@H](Cc2ccccc2)N1 28867488 QTUPYWTZTWQBSD-CVEARBPZSA-N 321.380 2.534 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356522831 VFPMCLQMAUVEHD-IBPARRIOSA-N 306.446 2.930 0 1 DFAF Cc1cc(O)c2c(c1)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@H](O)[C@H](O)C2=O 2356789104 CWPUHNJQKHPCQG-CYMZCZABSA-N 318.413 2.775 0 1 DFAF CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1OC 34854087 SOPVSGLEAVQRAG-DTQAZKPQSA-N 324.380 2.602 0 1 DFAF CCCN(CCC)CC(=O)Nc1cccc2c1CCC(=O)N2 84687944 DNOHQFYAGKGTCP-UHFFFAOYSA-N 303.406 2.632 0 1 DFAF CN(CCCN)CCCNc1ccnc2cc(Cl)ccc12 45195120 ZPOLLAFDENPHSZ-UHFFFAOYSA-N 306.841 2.971 0 1 DFAF Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1 96258200 ZFZQWFOEVKPGGE-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cccc(C(=O)OC)c2[nH]1 587783252 KMTKHTADWUGWPQ-UHFFFAOYSA-N 324.336 2.732 0 1 DFAF Oc1nc(O)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2n1 587023347 JEXGENZXVMUVGG-UHFFFAOYSA-N 311.326 2.555 0 1 DFAF CN[C@H](c1cccnc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587224965 UBPCGDHQWSJISD-SECBINFHSA-N 308.172 2.969 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587235700 QDQZONXQEWMFBB-ZIAGYGMSSA-N 319.364 2.643 0 1 DFAF Clc1ncc(-c2nc3c(Br)ccnc3[nH]2)cn1 587086253 ZGJIMCBVKAQAIZ-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF Cc1cc2c(cc1O)[C@@H](c1ccc3c(c1)C=C3)N[C@H](C(=O)O)C2 963528379 RUJJJIFYPLZPER-FUHWJXTLSA-N 307.349 2.873 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@H](COCc1ccccc1)NCC2 962927405 QWIGLKWSFMPVGT-IBGZPJMESA-N 324.424 2.792 0 1 DFAF CC(=O)Nc1cccc(C2=Nc3ncnn3[C@@H](c3ccco3)C2)c1 13122832 UGKQYHVGIDJMCG-OAHLLOKOSA-N 321.340 2.943 0 1 DFAF COC(=O)[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455181 DMRUXWXAEJRYBZ-IMTBSYHQSA-N 304.129 2.519 0 1 DFAF C=COc1cc(N2CCCNCCC2)cnc1Br 13704032 BCTMPICFFTZGMY-UHFFFAOYSA-N 312.211 2.556 0 1 DFAF CC(C)CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C 13862893 YRFNOFBLHMHVTM-AWEZNQCLSA-N 316.438 2.798 0 1 DFAF Cc1onc(-c2ccccc2F)c1C(=O)N[C@H]1CCCC[C@@H]1O 775004 VMQVRXUALYYFPT-KBPBESRZSA-N 318.348 2.822 0 1 DFAF O=C(NCC1CC1)c1cn(CC2CCOCC2)c2cccnc12 103248969 LAFXYICHTCFIHD-UHFFFAOYSA-N 313.401 2.603 0 1 DFAF CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 29401008 AKFPMLBVLWZSQX-CSKARUKUSA-N 320.396 2.827 0 1 DFAF in-vivo COc1ccc2nc(CO[C@H]3CN(C(C)C)C[C@@H]3F)[nH]c2c1 2356301426 ALYMILDMMLBVFC-WFASDCNBSA-N 307.369 2.519 0 1 DFAF COc1ccc2c(OC(C)C)cc3nc(C(=O)O)cn3c2c1 39281633 UPCYSANWJZRSLF-UHFFFAOYSA-N 300.314 2.982 0 1 DFAF COc1c(O)cc(O)c2c(=O)c3c(oc12)-c1ccccc1CO3 14775970 HAHAQQWCLUWLQA-UHFFFAOYSA-N 312.277 2.772 0 1 DFAF biogenic CNCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1 73314723 YAKGNAYRSASROD-UHFFFAOYSA-N 302.769 2.549 0 1 DFAF NC(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1 84596964 XESDAULTUOUYHW-UHFFFAOYSA-N 320.356 2.587 0 1 DFAF Cn1c(=O)n(CC2CCCCC2)c(=O)c2cc(Cl)ccc21 95560394 XNLNCCIHRBTAOA-UHFFFAOYSA-N 306.793 2.934 0 1 DFAF O=C(O)CCCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1 299836267 MRMFWWWPODFLHP-UHFFFAOYSA-N 324.340 2.818 0 1 DFAF Oc1nc(O)c2nc(-c3ncsc3-c3ccccc3)[nH]c2n1 587028614 XEDJBVUYXGWDNG-UHFFFAOYSA-N 311.326 2.555 0 1 DFAF CCn1cc(-c2[nH]c3cc(F)ccc3c2C(=O)C(=O)OC)cn1 587635670 KVYSVCYLVWTWGL-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF O=C(O)c1cccc(-n2ncc3ccc(Cl)cc3c2=O)c1 587652856 LFDMHXHTQNUDFJ-UHFFFAOYSA-N 300.701 2.737 0 1 DFAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccnc(O)c2[nH]1 587118071 ZYDYHUFDKHNQKC-UHFFFAOYSA-N 317.658 2.736 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1OC 587394484 WEHCSLWEIVJFIW-HNNXBMFYSA-N 314.341 2.696 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cc(Br)cnc2[nH]1 587025616 OUBUZZGUSFCXBC-VIFPVBQESA-N 309.192 2.830 0 1 DFAF Nc1nccc2nc(-c3cc(F)cc(Br)c3)[nH]c12 587160702 BHRMJUOIFJHDRV-UHFFFAOYSA-N 307.126 3.109 0 1 DFAF N=c1[nH]c2nc(CNc3ccccc3Cl)nc-2c(Cl)[nH]1 587062550 VBYQRDSWAZTUFB-UHFFFAOYSA-N 309.160 2.636 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2cncc(C)c2[nH]1 586922022 KKTOGZFDHNTMDE-UHFFFAOYSA-N 301.371 2.727 0 1 DFAF CC(=O)SC[C@H](CCCc1ccccc1)P(=O)(O)O 1772652872 YKOSPDLKXQRIKT-ZDUSSCGKSA-N 302.332 2.835 0 1 DFAF OC[C@@H](COc1cccc2cnccc12)NCc1ccccc1 169320923 UMTJYKJGFQCZHD-KRWDZBQOSA-N 308.381 2.764 0 1 DFAF Cc1ccc(Cc2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1 1857576175 QWPNEECJKPIEMV-UHFFFAOYSA-N 318.380 2.986 0 1 DFAF CCc1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O 13519743 RIYVWGMNMPBZMQ-UHFFFAOYSA-N 313.309 2.697 0 1 DFAF CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC1 28128659 SJBAGXGKRRTNNK-UHFFFAOYSA-N 319.792 2.562 0 1 DFAF CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 38458612 MFBCYZQBHGCRST-UHFFFAOYSA-N 310.361 2.548 0 1 DFAF COc1cc(OC)c2c(c1O)O[C@@H]1c3ccc(O)cc3OC[C@@H]21 14763527 HBWPKRROSQFCEU-MGPLVRAMSA-N 316.309 2.725 0 1 DFAF biogenic COc1ccc(-c2c(C)nc3c(N)cc(Cl)nn23)cc1OC 230498831 QKMGMIGTYUUELE-UHFFFAOYSA-N 318.764 2.958 0 1 DFAF in-vitro C[C@H]1CCC/C=C/[C@]2(C)C[C@H](O)C[C@@]2(C)[C@H](O)/C=C/C(=O)O1 238753168 JUMGSHROWPPKFX-SCSLXFEUSA-N 308.418 2.743 0 1 DFAF NCCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144801277 HMBRBWFZFSDJNX-OAHLLOKOSA-N 309.287 2.803 0 1 DFAF O=C1NC2=C(CNC/C2=C\c2ccccc2)[C@@H](c2ccccc2)N1 96270606 OIVKBRUUWKWCSL-QIPHDZALSA-N 317.392 2.981 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(N)c(N)c1)[C@@H](C2)C3=O 587431522 GSONHJVIGFQCIT-KPZWWZAWSA-N 310.353 2.522 0 1 DFAF Oc1nccc2nc(-c3ncc(Br)cc3F)[nH]c12 587157981 RUHBPFMSJZCNSP-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF OCCc1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058980 KLIULAOPQLVJKY-OAHLLOKOSA-N 302.761 2.833 0 1 DFAF O=C(Nc1ccccc1Cl)c1nc2nc(Cl)ncc2[nH]1 587060893 VMSINNDICNLHPZ-UHFFFAOYSA-N 308.128 2.912 0 1 DFAF COc1ccc(C=O)c(-c2nc3cc4[nH]ncc4cc3[nH]2)c1OC 587799409 ZCUWMLMCXWUZDN-UHFFFAOYSA-N 322.324 2.936 0 1 DFAF O=C(O)/C=C/C=C/c1nc2c(O)c(Br)ccc2[nH]1 587966096 RUYOMUNSNWPXPT-ZPUQHVIOSA-N 309.119 2.685 0 1 DFAF COC(=O)[C@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587399479 KWOYTAYWIUZNFA-DIFFPNOSSA-N 303.358 2.500 0 1 DFAF CC(=O)c1c(C(F)(F)F)[nH]c2ccc(S(C)(=O)=O)cc12 587650081 VTHXYHZAVSISKC-UHFFFAOYSA-N 305.277 2.793 0 1 DFAF COc1ccc(-n2cc(COC(=O)c3ccccc3)nn2)cc1 81327489 JGLNMXOMODKCFX-UHFFFAOYSA-N 309.325 2.633 0 1 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc1 5699796 PHGNGSLOYSIEER-KBRIMQKVSA-N 302.418 2.545 0 1 DFAF O=C(O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3[C@H]2C1 13472606 ZWJLRGZWJBGXGV-SECBINFHSA-N 300.101 2.726 0 1 DFAF O=C(c1cccnc1)c1c(O)[nH]c2cc(Cl)ccc2c1=O 13833630 YQZVINZLKGABMM-UHFFFAOYSA-N 300.701 2.513 0 1 DFAF COC(=O)c1c(C)nc2c(c1-c1cccc(C)n1)[C@H](O)CCC2 169691465 FUKPLUOFIXVPPJ-CQSZACIVSA-N 312.369 2.917 0 1 DFAF COC(=O)/C(=C/c1ccc(F)cc1)CCCCP(=O)(O)O 1857653569 ABAJLYKDPYVMJT-ZRDIBKRKSA-N 316.265 2.730 0 1 DFAF CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1 4822880 QRRLVZBLKSOSPR-UHFFFAOYSA-N 311.345 2.661 0 3 DFAF COc1cccc(CNC(=O)c2c(C)nc3cc(C)ccn23)c1 68267269 BLNPTIVPEMMPAP-UHFFFAOYSA-N 309.369 2.890 0 1 DFAF COc1ccc2c(c1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3 29041601 ZBTOEEFERPMYTH-LBPRGKRZSA-N 313.353 2.984 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(N(C)C)cc2)C1 61902530 DQCFQGYHDWLPQA-SFHVURJKSA-N 318.417 2.558 0 3 DFAF CN(CC[C@H](c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O 2356843854 NQGDWANJMZMGLN-MRXNPFEDSA-N 324.380 2.703 0 1 DFAF COc1ccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cc1 74378722 UXUGEOHZRALTFA-IAGOWNOFSA-N 322.364 2.570 0 3 DFAF COc1cc([C@@H]2CC(=O)c3c(OC)cc(O)cc3O2)ccc1O 14728333 WRSMUTJHTHWFDH-ZDUSSCGKSA-N 316.309 2.822 0 1 DFAF biogenic C[C@@H]1C[C@@H](CCCCN2CCC[C@@H]2[C@H]2C[C@@H](C)C(=O)O2)OC1=O 238772394 VOZGUTOOTJYSLX-OXGONZEZSA-N 323.433 2.524 0 1 DFAF O=C(c1cccnc1)N1CCO[C@H](Cc2ccccc2Cl)C1 299851534 PPILIDMINMPNNX-OAHLLOKOSA-N 316.788 2.819 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCO)N1 587829435 WRDRZFSHEFOMCY-AMIZOPFISA-N 302.187 2.720 0 1 DFAF O[C@H](c1nc2c(S)nc(S)nc2[nH]1)c1ccccc1Cl 587059006 KWLSKEDOLXDZJZ-QMMMGPOBSA-N 324.818 2.665 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1COC(C)(C)O1)CC2=O 587481481 CEKJQZHTUGFKJY-CABCVRRESA-N 306.358 2.830 0 1 DFAF CNc1cc(Cl)ccc1-c1nc2c(O)nc(S)nc2[nH]1 587066885 UXEBMXDZSYLIAG-UHFFFAOYSA-N 307.766 2.709 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(OC)nc3[nH]2)cc1 587935196 HCACOHWXGCVNAU-MEBBXXQBSA-N 313.357 2.812 0 1 DFAF C[C@]1(CCCO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606276 DJAIPBKJXCRURD-MAUKXSAKSA-N 314.337 2.885 0 1 DFAF Fc1ccc(-n2nnc(-c3nc4ncc[nH]c-4n3)c2C2CC2)cc1 587169096 VDBLNEFCEDFSAJ-UHFFFAOYSA-N 321.319 2.569 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@H]1CCCS1)NCC2 962925399 MFHGZGNFEAIDNP-WBVHZDCISA-N 304.459 2.645 0 1 DFAF Cc1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)o1 1857601749 SBZNDAKXGXYVEO-LSDHHAIUSA-N 302.349 2.603 0 1 DFAF Cc1cccc(NC(=O)[C@H]2NC(=O)C[C@H]2c2ccccc2)c1C 4928243 QOHAOSJBKPCKFH-YJBOKZPZSA-N 308.381 2.914 0 3 DFAF Cc1nnc(NC(C)C)c2c1nnn2Cc1ccc(F)cc1 20447459 GVFZYDBEMXIWSU-UHFFFAOYSA-N 300.341 2.537 0 1 DFAF Cc1ccc(C)n2nc(CCc3c[nH]c(-c4cncs4)n3)nc12 117870807 CUBRSBGEOPGHMR-UHFFFAOYSA-N 324.413 2.978 0 1 DFAF CCC(=O)N1CCC[C@@H](C(=O)Nc2ccc3cn[nH]c3c2)CC1 61897504 YGXALHIUDPNTPN-GFCCVEGCSA-N 314.389 2.540 0 3 DFAF O[C@H](c1ccc(F)c(F)c1)c1nc(-c2cncnc2)cs1 61904154 AIZOWOAMSNFIDI-CYBMUJFWSA-N 305.309 2.960 0 3 DFAF O=C(c1cccs1)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C1 74376937 UGMZLCQFOZSOCY-CHWSQXEVSA-N 316.357 2.762 0 3 DFAF C=Cc1cncc2c1C[C@@H]1c3cc(O)c(OC)cc3CCN1C2=O 13309738 JWDQRUUCHPMNSY-MRXNPFEDSA-N 322.364 2.735 0 1 DFAF biogenic C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)C[C@@H](O)C[C@]43C)(C2)[C@H]1O 13374157 YRHWUYVCCPXYMB-ZKKVWLODSA-N 320.429 2.592 0 1 DFAF biogenic COc1cc2c(cc1O)CCN1CCC3=CC[C@@H](OC)C[C@]321 15043996 MELHWYMSUKVKFK-KDOFPFPSSA-N 301.386 2.593 0 1 DFAF biogenic C=C(c1ccccc1OC[C@@H](O)CNC(C)(C)C)n1ccnc1 40632312 YYOCNIJNOZMBND-HNNXBMFYSA-N 315.417 2.530 0 1 DFAF COc1ccc(OC)c2c1OCc1cc(C)cc(O)c1C2=O 238788258 PPHPPSSOLFIROS-UHFFFAOYSA-N 300.310 2.841 0 1 DFAF C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@H]2CO 238754104 PXFBZOLANLWPMH-SMRJZIJZSA-N 324.424 2.782 0 1 DFAF On1ncc(C2CCNCC2)c1-c1cnc(-c2ccccc2)[nH]1 96913324 DPISUGVHZBSEIR-UHFFFAOYSA-N 309.373 2.645 0 1 DFAF COc1ccc(C[C@H](C)c2nc3cc(N)ncc3[nH]2)cc1OC 587926204 KORSTHMLYLTXEM-JTQLQIEISA-N 312.373 2.904 0 1 DFAF C[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)N(C)C 587190073 GLYLYPNXRKCIRG-ZETCQYMHSA-N 300.175 2.957 0 1 DFAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)N3CCNC(=O)C3)c2c1 587643890 KIGNPOLBDAXDTH-LLVKDONJSA-N 313.401 2.562 0 1 DFAF CC1(C)C[C@@]2(CC(=O)N1)c1c(F)cccc1C[C@H]1CCCN12 963106984 NPZJIQVQXVPLEW-ACJLOTCBSA-N 302.393 2.730 0 1 DFAF CC[C@]1(c2cccc(N)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963030379 NMPQQRUHTBIEMM-ZUOKHONESA-N 321.424 2.976 0 1 DFAF O=C1NN=C(c2ccc3nc(Cc4ccccc4)oc3c2)[C@@H]2C[C@@H]12 168858763 WFMKMTAILLRWFK-ZIAGYGMSSA-N 317.348 2.889 0 1 DFAF OCC1(NCc2ccnc(-c3ccc(C(F)(F)F)cc3)n2)CC1 204412504 VEGFSNDQWOZSIW-UHFFFAOYSA-N 323.318 2.777 0 1 DFAF CC(C)(O)[C@@H]1Cc2c(O)cc(O)cc2[C@@H](O)[C@H]1c1ccccc1 2356452596 WDXBOHJRAQAARY-BPQIPLTHSA-N 314.381 2.858 0 1 DFAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@H]1CCC2=O 2356600302 HEPGIRKFSVUQFI-BOAJFIEWSA-N 306.446 2.932 0 1 DFAF CCCC[C@H](O)C=C(C)C=CC=CC(=O)NCCCC(=O)O 2356836724 LCXMUJQLUHIPSE-HNNXBMFYSA-N 309.406 2.577 0 1 DFAF Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 14761167 NHMKZNNXBMLIHF-UHFFFAOYSA-N 300.266 2.591 0 1 DFAF biogenic O=C1OCC=C1[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 14853895 JIWXMEPZBLBKIG-SJCJKPOMSA-N 308.381 2.960 0 1 DFAF biogenic CN(C)C(=O)c1cc2c3c(c(Cl)cc(Cl)c3n1)N(C)C2=O 82155498 VTRMEINEZNWSPB-UHFFFAOYSA-N 324.167 2.833 0 1 DFAF COc1ccc2c(c1)CN(C)c1cc(CC(=O)O)ccc1C2=O 40465503 YAQMBFUOLQNZFW-UHFFFAOYSA-N 311.337 2.503 0 1 DFAF COc1ccc2oc(-c3ccc(O)cc3)c(C(=O)O)c(=O)c2c1 42890235 MIQJLXRUKQLDHX-UHFFFAOYSA-N 312.277 2.872 0 1 DFAF C/C=C1/[C@@H]2CCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4C2)[C@@H]13 238733001 XWAUFUXMRPCVKI-HGVGVUGNSA-N 324.424 2.809 0 1 DFAF CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@H]2CC[C@@H]1C2 95558396 LPYMOKHINZPBSQ-ZOWXZIJZSA-N 323.400 2.910 0 1 DFAF CC(C)[C@@](C)(O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586887435 IBOGTPQTBHQKGK-SNVBAGLBSA-N 308.691 2.840 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(OC)nccc3[nH]2)cc1 587788001 YSDMYTQQRQXMNF-OLZOCXBDSA-N 323.352 2.910 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CCN3CCC[C@H]31)CC2=O 587484410 OVESTPMBGZJSNT-FUHWJXTLSA-N 301.386 2.917 0 1 DFAF N[C@@H](N=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586906852 RSVFORGPNMWENP-SBNBMVPLSA-N 320.308 2.955 0 1 DFAF Cc1cc(Cl)ccc1OCCCc1nc2c[nH]c(=N)[nH]c-2n1 587067201 YHXSAVCLHAOLER-UHFFFAOYSA-N 317.780 2.690 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](Cc2ccccc2F)N1 962898836 OYKJWUWLKFYLDO-CVEARBPZSA-N 303.308 2.848 0 1 DFAF CCOC(OCC)[C@@]1(CC(C)=O)NCCc2ccc(F)c(C)c21 962088936 HGFUMFKWZGEKMR-SFHVURJKSA-N 323.408 2.853 0 1 DFAF COc1ccc([C@H]2CCN3C(=O)NC[C@H]23)cc1OC1CCCC1 13744667 CXPNXCHISHWKQD-HUUCEWRRSA-N 316.401 2.898 0 1 DFAF COc1ccc2c(Br)c(CCNC(C)=O)[nH]c2c1 13781147 NTQTXEFRNIHNTF-UHFFFAOYSA-N 311.179 2.618 0 1 DFAF C=CC(=O)N(CC(=O)OCC)c1nc(-c2ccccc2)cs1 1857601673 DICLNTUULJOZSN-UHFFFAOYSA-N 316.382 2.892 0 1 DFAF C[C@H](Cc1ccc(OCc2ccccn2)cc1)N(C)CC(=O)O 1857651172 HFCKZPDGGQLMRU-CQSZACIVSA-N 314.385 2.608 0 1 DFAF COc1ccc(OC)c(CCc2ccc(O)c(C(=O)O)c2)c1 27328697 BGJIXAANOBCFEU-UHFFFAOYSA-N 302.326 2.893 0 1 DFAF CN(C)c1ccc2nnc(-c3ccc(Br)cc3)n2n1 202906 KAKLADGFHGUNHX-UHFFFAOYSA-N 318.178 2.620 0 1 DFAF COCC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1 3955813 OROZHXMJRQVIHA-UHFFFAOYSA-N 302.418 2.542 0 1 DFAF CN1CC[C@@]2(CCCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 58523664 IZTBFQJYDHFGLO-IAGOWNOFSA-N 318.804 2.952 0 1 DFAF COc1cc(OC)c2c(c1)O[C@@H](Cc1ccccc1O)C2=O 53226447 KWMAMMFWLXJXNN-HNNXBMFYSA-N 300.310 2.596 0 1 DFAF O=NN1[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 102830539 NQYAWVYAHULNLU-WCVJEAGWSA-N 319.320 2.585 0 1 DFAF COC1=C2C[C@@H](C(C)(C)O)O[C]2N(C)c2c(OC)cccc21 2356826694 BPZJJBYTGILJRU-ZDUSSCGKSA-N 304.366 2.552 0 1 DFAF CC(=O)CCCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1 14680624 DPSQDOCBOUVEOW-KURKYZTESA-N 313.482 2.950 0 1 DFAF biogenic CN1O[C@](C)(CC(=O)NCc2ccccc2)N=C1c1ccccc1 74373895 GVCAICXLZWRCAK-LJQANCHMSA-N 323.396 2.733 0 3 DFAF CN1CC[C@@]2(CCCCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49068377 IZTBFQJYDHFGLO-SJORKVTESA-N 318.804 2.952 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnco4)cc3)nc12 45245433 FFFUQLICAJOHFJ-UHFFFAOYSA-N 304.309 2.984 0 1 DFAF Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1 82158461 GTBFEJIEYNPFMI-UHFFFAOYSA-N 314.408 2.761 0 1 DFAF OCc1ccc(-c2ccc3nnc(-c4ccncc4)n3c2)cc1 653763855 DKMPWPGAASNPMJ-UHFFFAOYSA-N 302.337 2.951 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(Cl)ncnc3[nH]2)cc1 587934103 AXTGVWLPXGGBCG-UFBFGSQYSA-N 318.764 2.852 0 1 DFAF C=CCNCC(=O)N1CCc2sccc2[C@H]1c1ccccc1 4910360 ANKXZXKDJLKNOR-GOSISDBHSA-N 312.438 2.998 0 1 DFAF O=C1c2cccc3ccc(-c4ccc(O)cc4)c(c23)[C@H](O)[C@@H]1O 13462453 OVOZGVQCKWVCQO-RBUKOAKNSA-N 306.317 2.803 0 1 DFAF endogenous,in-man Cc1ccccc1CNC(=S)N1CCC(c2cnc[nH]2)CC1 13808027 KIBPTQCPESXAEN-UHFFFAOYSA-N 314.458 2.972 0 1 DFAF CNC(=O)c1csc([C@@H](O)c2cccc(C(F)(F)F)c2)n1 1857620333 DMKODIFUBMTMER-JTQLQIEISA-N 316.304 2.603 0 1 DFAF O=C(NCc1ccc(F)cc1)[C@@H]1CCC(=O)N1C1CCCCC1 220105 RQFVJKDITFNUFR-INIZCTEOSA-N 318.392 2.766 0 3 DFAF CCOc1ccccc1C(=O)n1nc2nc(C)cc(C)c2c1N 4077195 XZOFXIWBPJQCEF-UHFFFAOYSA-N 310.357 2.718 0 3 DFAF OCc1ccc(-c2nn(Cc3cncnc3)c3ccccc23)o1 27870440 NCEXBWMMHOSLJU-UHFFFAOYSA-N 306.325 2.627 0 1 DFAF Cc1cccc2nc(CCc3nc(-c4cccnc4)c[nH]3)nn12 117858117 ARTCUHKKIKXBNB-UHFFFAOYSA-N 304.357 2.608 0 1 DFAF CS(=O)(=O)c1ccc(/C=C2\OC(=O)c3ccccc32)cc1 28463390 WYCCAIAOYKZZDS-GDNBJRDFSA-N 300.335 2.759 0 1 DFAF CCCCc1nnc([S@](=O)Cc2ncc(C)c(OC)c2C)o1 26653173 ODSTXUPDDLRNAS-QFIPXVFZSA-N 323.418 2.740 0 1 DFAF COc1ccc(OC)c(CCN2CCC([C@H](O)C(C)C)CC2)c1 20387812 PKZIUZCTLFRYKN-LJQANCHMSA-N 321.461 2.975 0 1 DFAF COc1cc2c(cc1O)C[C@@H]1CNCc3cc4c(c-2c31)OCO4 238741884 YMVJZIUNDANKHA-SNVBAGLBSA-N 311.337 2.539 0 1 DFAF CC[C@H](N)C(=O)N[C@H](C=N)Cc1ccc(-c2ccccc2)cc1 98208539 ZXBGAEQZJOOPGZ-ROUUACIJSA-N 309.413 2.768 0 1 DFAF in-vitro C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O 254011647 HLQYTKUIIJTNHH-NRCKGYCGSA-N 306.446 2.930 0 3 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@H]3CN(C)CC[C@H]32)cc1 253699293 IBOKCPCSTRHEMU-USXIJHARSA-N 302.418 2.545 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@@H]23 257389747 BSGGRZQAABTTBE-ALZHHEIPSA-N 302.414 2.914 0 1 DFAF endogenous,in-man COc1cc2c3c(c1)O[C@@H](c1cccc4nonc14)[C@@H](C2)C3=O 587439370 VGCGVSXPCDTPQD-GTNSWQLSSA-N 308.293 2.720 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncc(Cl)cn1)[C@@H](C2)C3=O 587421336 LXRJJUOJJITISK-HZMBPMFUSA-N 302.717 2.627 0 1 DFAF CC(=O)OCc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587404499 RGNMWZWHCUQULP-MRXNPFEDSA-N 315.325 2.940 0 1 DFAF COC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587789626 DBBHAGPJZBWXIT-AMIZOPFISA-N 302.187 2.984 0 1 DFAF Nc1ccccc1[C@@]1(C2CC2)NCCc2nc3ccccn3c21 962990697 SOVNAHBJMVPFFT-LJQANCHMSA-N 304.397 2.716 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1cncn1C)N(C)[C@@H](C)C2 962618971 CULIFRYXILXPJM-SGTLLEGYSA-N 315.417 2.577 0 1 DFAF COCc1cc([C@@H](O)CN[C@@H](C)Cc2ccccc2)ccc1O 169330623 XPIKQBOWHQKLKR-LIRRHRJNSA-N 315.413 2.793 0 1 DFAF CC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1NCC(C)C 101439874 TTZFVECSIIMGIO-GWCFXTLKSA-N 300.324 2.679 0 1 DFAF Cc1cccc(N(C)c2cc(Cl)nc(OCC(=O)O)n2)c1C 29389975 DKWUPTGISSPNBQ-UHFFFAOYSA-N 321.764 2.978 0 1 DFAF COc1ccc2nc([S@](=O)Cc3cc(C)ccc3N)[nH]c2c1 28228310 KKKWYYVDWPRCKU-QFIPXVFZSA-N 315.398 2.770 0 1 DFAF CC(C)OCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1 115793008 FRHCUERMLPXPBY-UKTHLTGXSA-N 307.371 2.814 0 1 DFAF O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)cc1 27728999 BJCFNTKLDQTXAJ-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C[C@H](C)N 114100122 ARNSSMCWKURDRH-AWEZNQCLSA-N 320.433 2.570 0 1 DFAF Cc1ccccc1-c1nnc(NC(=N)NC[C@H]2CCCO2)s1 28008296 HHYHXGQCJQYTRM-LLVKDONJSA-N 317.418 2.629 0 1 DFAF NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3cccc(F)c3)cc2)N1 145163290 VGTWBNBPRJXHJP-CVEARBPZSA-N 300.333 2.896 0 1 DFAF Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1 71296841 LMQMCAIBWQKCOB-UHFFFAOYSA-N 317.356 2.845 0 1 DFAF O=C(c1cccc(F)c1)N1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1 74379107 HLWJDTAPXBTFHZ-HOTGVXAUSA-N 310.328 2.701 0 3 DFAF NC(=O)C[S@@](=O)Cc1cccc(-c2ccc(Cl)cc2)c1 73310315 KQAMRFFTPDBGEJ-HXUWFJFHSA-N 307.802 2.741 0 1 DFAF CC(C)n1cc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 142629775 ULQDNHJGWCCMDK-UHFFFAOYSA-N 308.345 2.985 0 1 DFAF CCc1nn(-c2ccccc2)c2nc(C3CCNCC3)nc(O)c12 147361249 IPEUHAASBGPRRL-UHFFFAOYSA-N 323.400 2.551 0 1 DFAF O=C1Nc2ccccc2CNC12CCN(CC1CCCC1)CC2 299850301 ZNXYFYXFMPLKLM-UHFFFAOYSA-N 313.445 2.753 0 1 DFAF COc1ccc2cc([C@H](C)C(=O)OCC[S@@](C)=O)ccc2c1 299834084 TYPFNGYHRVKGRO-AMXDTQDGSA-N 320.410 2.874 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CCO[C@@H]12 587607572 IAOCRBCIGMFDEI-LNUZRNNOSA-N 324.332 2.901 0 1 DFAF Cc1[nH]c2cc(F)ccc2c1-n1c(=O)oc(=O)c2ccccc21 587637284 ZSQNSUHVONFXFI-UHFFFAOYSA-N 310.284 2.873 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CO2)N1 587830886 GMRNSLVRCFEQOA-RDZIJCNDSA-N 300.171 2.736 0 1 DFAF Cc1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1O 587652446 SDAVECCVSNFFIQ-UHFFFAOYSA-N 314.728 2.752 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncc(Cl)cn1)[C@@H](C2)C3=O 587421338 LXRJJUOJJITISK-IINYFYTJSA-N 302.717 2.627 0 1 DFAF CC(=O)C[C@@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2C1=O 957820233 NPASWONFMPAYQY-DOTOQJQBSA-N 324.332 2.873 0 1 DFAF CC(C)n1nc(-c2cc(C3CCCCC3)on2)c(C(N)=O)c1N 1772647307 XGJYPBRNPGQKRS-UHFFFAOYSA-N 317.393 2.848 0 1 DFAF COc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@H](O)[C@@H]4O)cc1 13462439 UBACNSNNFBHJLG-HSALFYBXSA-N 322.360 2.957 0 1 DFAF endogenous,in-man CSc1nn(-c2cc(C)ccc2C)c2nc(C)[nH]c(=O)c12 13585072 ISSVCWMKNRPTHV-UHFFFAOYSA-N 300.387 2.756 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@H](c3ccccc3F)[C@@H]12 1857607105 NCGVDJJTGIYUFS-CHWSQXEVSA-N 300.293 2.817 0 1 DFAF CC(C)(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl 58592374 DEUSPAYNLHIUSL-LBPRGKRZSA-N 321.808 2.884 0 1 DFAF N[C@H]1CC[C@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1 101662889 ZXNNOGHVAGRTBY-PHIMTYICSA-N 319.434 2.720 0 1 DFAF O=c1cc(N2CCOCC2)oc2c(-c3ccoc3)csc12 101661806 RCIQMQLPXYGLSD-UHFFFAOYSA-N 303.339 2.951 0 1 DFAF CCCCCC(=O)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26168091 YNJFMHSIUVOWRG-KRWDZBQOSA-N 314.429 2.925 0 1 DFAF CN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O 29203007 IYWXWLAMKPXLPR-UHFFFAOYSA-N 308.337 2.744 0 1 DFAF CCOC(=O)c1cnc(-c2ccccc2SCC)[nH]c1=O 39243756 OEFNZGBOLBRGIB-UHFFFAOYSA-N 304.371 2.726 0 1 DFAF O=C(Cn1c(-c2cncs2)nc2ccccc21)N1CCCC1 206490051 POLLITOSKOGKGY-UHFFFAOYSA-N 312.398 2.782 0 3 DFAF c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)nc1 96249020 HOYJIIJPBRJEPT-RCCFBDPRSA-N 323.444 2.832 0 1 DFAF CC[C@]1(Cc2nc3c(N)ncnc3[nH]2)CC(=O)c2ccccc2C1 587961711 SVOVRIMRWOUCKW-GOSISDBHSA-N 321.384 2.703 0 1 DFAF COc1cc2c3c(c1)O[C@@](CO)(c1ccc(C)cc1)[C@@H](C2)C3=O 587452455 UXGZOULVKVBIGK-KXBFYZLASA-N 310.349 2.639 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(N)=COc2ccccc21 587388893 HOGWIQOAMWFVHL-SFHVURJKSA-N 308.337 2.630 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)N(C)c3ccccc31)O2 587398433 HBAIDDYTMTVAPN-LJQANCHMSA-N 322.364 2.804 0 1 DFAF COc1cc(C)c([C@@H]2NCCc3nc4ccccn4c32)cc1OC 962983234 BHQTZZKPMIIJQC-SFHVURJKSA-N 323.396 2.895 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cccc3cc[nH]c23)N1 962761961 IMGVCAXWNVXZDU-DOTOQJQBSA-N 310.328 2.995 0 1 DFAF O=S(=O)(Nc1c(O)ccc2cccnc12)c1ccccc1 1772609194 UHHBEGWCULLFPX-UHFFFAOYSA-N 300.339 2.741 0 1 DFAF N#C[C@@H](c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16040486 CHCRRGYGPBNHFZ-HFTRVMKXSA-N 305.381 2.532 0 1 DFAF biogenic Fc1cnccc1-c1cc(N2CCOCC2)c2ccncc2n1 1857544113 KVONLYACVQELJW-UHFFFAOYSA-N 310.332 2.668 0 1 DFAF O=C(NCCCc1ccccc1)c1cc2cc(O)ccc2oc1=O 1857545326 QRCUFURNTMDVBO-UHFFFAOYSA-N 323.348 2.861 0 1 DFAF COc1ccc(-c2nc3nnccn3c2-c2ccncc2)cc1 1857628963 SXDZREKAAHGETF-UHFFFAOYSA-N 303.325 2.862 0 1 DFAF CCOc1ccc(Nc2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)cc1 1857633484 UOZDQTVZQWAHQA-IYBDPMFKSA-N 310.401 2.774 0 1 DFAF CC(C)Oc1nn(C)c2cc(N=c3[nH][nH]c4cccnc34)ccc12 1857767167 KUOLUIXWHMAUNN-UHFFFAOYSA-N 322.372 2.797 0 1 DFAF CCOC(=O)Nc1cc(Br)c2c(c1)OCCO2 4034810 ZVOWOWNGUYXLRU-UHFFFAOYSA-N 302.124 2.789 0 3 DFAF CN1[C@@H]2CC[C@@H]1[C@@H](c1nn[nH]n1)[C@H](c1ccc(Cl)cc1)C2 100773633 YLPPOMPCVPFTDT-RQJABVFESA-N 303.797 2.587 0 1 DFAF CCN(CC)Cc1cc(OC)c2c3c(c(=O)[nH]c2c1)CCCN3 118734850 OOHSYUWDDUYKER-UHFFFAOYSA-N 315.417 2.737 0 1 DFAF NC(=O)c1cccc2c(NCc3ccc(F)cc3F)ncnc12 114346187 WWPXOBSLFBHGEZ-UHFFFAOYSA-N 314.295 2.619 0 1 DFAF CCOC(=O)N1C[C@@H](N)[C@@H](c2ccc(Cl)cc2Cl)C1 28899480 XQTIUFQYVZLZLB-ZYHUDNBSSA-N 303.189 2.876 0 1 DFAF CC(C)(CCCOCCOCCCC(C)(C)C(=O)O)C(=O)O 28460089 DTHJFZHBNFNAOL-UHFFFAOYSA-N 318.410 2.802 0 1 DFAF COc1cc(O)c(C=O)c2c1[C@@H](O)C[C@H](c1ccccc1)O2 2356484741 GKNIUEBTGOANEL-UONOGXRCSA-N 300.310 2.771 0 1 DFAF COc1cc(-c2coc3c(O)c(OC)ccc3c2=O)ccc1O 64559026 LIDYTURQQDTANE-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF COc1cc2c3c(c1O)C1(CCC(=O)CC1)C[C@@H]3N(C)CC2 14679755 BIQCPSFLUXLSBH-ZDUSSCGKSA-N 301.386 2.714 0 1 DFAF biogenic Fc1cc(Nc2ncc(Cl)cn2)ccc1[C@@H]1CNCCO1 149911999 ORCYYVBGVSIJIU-ZDUSSCGKSA-N 308.744 2.674 0 1 DFAF Cc1ccc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cc1 299842430 RCUYTTYDVFYFLW-ROUUACIJSA-N 323.440 2.538 0 1 DFAF COC(=O)c1cc(C(=O)c2coc3ccc(Cl)cc23)n(C)n1 587279161 XMCCKVKJPCAFNF-UHFFFAOYSA-N 318.716 2.837 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1 587232505 YCWUKFPEKWDCBR-OLZOCXBDSA-N 319.380 2.738 0 1 DFAF OCCc1nc2c(Br)ccc(Br)c2[nH]1 586892603 SHTLKNJLSZTSRD-UHFFFAOYSA-N 319.984 2.623 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(=O)O)co1)O2 587405977 ZMQWILZKNRZSMT-INIZCTEOSA-N 301.298 2.749 0 1 DFAF C[C@]1(C[C@H]2CCC(=O)N2)c2c(F)cccc2C[C@H]2CCCN21 963113651 ZAQONKBTEHAGMK-LBTNJELSSA-N 302.393 2.730 0 1 DFAF COC(=O)c1cc(CNc2cc(OC)ccc2OC)ccc1O 27407505 MEHGYASAJFBRCV-UHFFFAOYSA-N 317.341 2.808 0 1 DFAF CCCOC(=O)/N=c1\[nH]c2ccc(C(=O)OCCC)cc2[nH]1 27632092 YCTKXLWGHYHREY-UHFFFAOYSA-N 305.334 2.510 0 1 DFAF CCC(=O)N(c1ccc(C(=O)OC)cc1)[C@@H]1CCC[C@H]1N(C)C 28237863 INYWHQRSGYPPOR-HZPDHXFCSA-N 318.417 2.699 0 1 DFAF COC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@H]2O)cc1 26970687 BFHIWMVROSONPM-GOEBONIOSA-N 307.390 2.515 0 1 DFAF Clc1ccc(Cc2nc(CCCc3c[nH]cn3)n[nH]2)cc1 27982626 POCGLPSUFZDODX-UHFFFAOYSA-N 301.781 2.947 0 1 DFAF CCOC(=O)C[C@H](C)Nc1cc(-c2cccc(OC)c2)ncn1 82160812 XUYXNHCQWJBGPX-LBPRGKRZSA-N 315.373 2.906 0 1 DFAF CO[C@@H]1C=C[C@H]2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 85908486 PMBXAKHNZRLXJE-KHYOSLBOSA-N 313.397 2.854 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3nccnc3Cl)cc2)CO1 139787937 LLMPKEUNQPUNKJ-LBPRGKRZSA-N 317.780 2.520 0 1 DFAF CCO[C@@H]1CC2(CCN(C(=O)COC)CC2)c2cc(C)ccc21 96161204 QOVFXABXDZKJFW-QGZVFWFLSA-N 317.429 2.983 0 1 DFAF CCC[C@@]1([C@@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443330 ONDZBQYKCUYLPV-PCJJGOFDSA-N 318.369 2.791 0 1 DFAF N[C@H](c1ccsc1)c1nc2cncc(Br)c2[nH]1 587024445 AQPZCLOTTHYOPN-SECBINFHSA-N 309.192 2.830 0 1 DFAF C[C@@]1([C@@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587530527 CWKDKRSRQXUQHG-KDOFPFPSSA-N 300.354 2.852 0 1 DFAF COc1cc(-c2nc3nc(Cl)c[nH]c-3n2)cc(Cl)c1O 587046173 LWILNHDHNPZZLR-UHFFFAOYSA-N 311.128 2.993 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@@H]1CCO[C@@H]12 587607573 IAOCRBCIGMFDEI-MNXJDXFHSA-N 324.332 2.901 0 1 DFAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cnc(Cl)[nH]c-2n1 587164360 TWZADKVUDMYMQE-LLVKDONJSA-N 305.744 2.748 0 1 DFAF CCC[C@]1([C@@H](C)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587400346 QUFQKSWGXACOEJ-APPDUMDISA-N 305.374 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCOc4ccc(N)cc41)[C@@H](C2)C3=O 587434714 ZIUHUXJKAKZOSJ-IFXJQAMLSA-N 323.348 2.703 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1CC(=O)N(C)C)O2 587388207 XXFWIHRFNWKNAJ-XIKOKIGWSA-N 316.401 2.560 0 1 DFAF N#Cc1ccc(Cn2cc(COC(=O)c3ccccc3)nn2)cc1 81420474 ITUDXWAHBOOPOP-UHFFFAOYSA-N 318.336 2.555 0 1 DFAF CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@H]1C(=O)c1ccco1 169720085 FTGUDSHMMPMKBB-KBPBESRZSA-N 314.366 2.874 0 1 DFAF O=C1NC[C@@H](c2cc3ccccc3nc2O)Nc2ccccc21 1857631080 KAKSAOGLAFXOPQ-INIZCTEOSA-N 305.337 2.837 0 1 DFAF CSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1 1857649410 QGRCRQHOCBWLNM-HNNXBMFYSA-N 314.410 2.787 0 1 DFAF Cc1onc(-c2ccccc2F)c1C(=O)N[C@@H]1CCCC[C@@H]1O 775005 VMQVRXUALYYFPT-KGLIPLIRSA-N 318.348 2.822 0 1 DFAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1 2356298565 LERYVKUZBIRWNG-ZVZYQTTQSA-N 315.461 2.603 0 1 DFAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2scnc2c1 61905768 NTRVULGLGCVKPX-HNNXBMFYSA-N 303.387 2.636 0 3 DFAF CC(=O)c1cc(CC=C(C)CO)c(O)c(CC=C(C)CO)c1 2356625287 HDHOHRKSYLNELS-UHFFFAOYSA-N 304.386 2.557 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Br)cc1)N2 36271368 LMRGRSBZWRBHCS-MQYQWHSLSA-N 324.218 2.846 0 1 DFAF COCCNC(=O)c1cccnc1Oc1ccc(Cl)cc1 38644242 XZFRXSKCKCNLOO-UHFFFAOYSA-N 306.749 2.904 0 1 DFAF Cc1ccnc(SCc2cc(=O)c(OC(=O)C(C)C)co2)n1 95578370 YBHYSXBLLCPPAW-UHFFFAOYSA-N 320.370 2.592 0 1 DFAF COc1cc(=O)n(C)nc1-c1cc(N)ccc1Oc1ccccc1 142379517 VEWIPHZDHIEXIH-UHFFFAOYSA-N 323.352 2.830 0 1 DFAF C/C=C1\CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12 232319378 VTVQHYQGTTVKDE-RBZZQSESSA-N 310.397 2.730 0 1 DFAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586904218 RYSDZDQSRYOARR-RISCZKNCSA-N 312.300 2.969 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@H](O)C2)N1 587832967 LOGFMEBCRMLBGS-PJCOJXEDSA-N 312.182 2.639 0 1 DFAF CCCCNc1ncnc2c1cnn2C[C@@H](O)c1ccccc1 13682896 YGPOTVYHOWUFMB-OAHLLOKOSA-N 311.389 2.772 0 1 DFAF CC1=NC(=O)N[C@H](c2ccc(N)cc2)[C@H]1C(=O)OC1CCCC1 169719522 WYGQGOICQOPBSP-LSDHHAIUSA-N 315.373 2.596 0 1 DFAF CCn1c(-c2ccccc2)nc2c(N[C@@H]3CCOC3)ncnc21 38237108 GBJPOTZOPSNSFN-CYBMUJFWSA-N 309.373 2.714 0 1 DFAF COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1OC 6404073 NBYYPWKEQRNADF-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CCCCC[C@H](O)[C@H](O)C=Cc1ccc(Cl)c(O)c1CO 2356601463 WNTGSPJOBDCBEX-LSDHHAIUSA-N 314.809 2.853 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@@H](CC(C)C)C(=O)O 2356708744 BDUIIOHQSYPXRT-KKUMJFAQSA-N 323.433 2.944 0 1 DFAF CC[C@@H]1CC[C@@H](CC(=O)OC)c2cc(S(=O)(=O)O)ccc21 2356844279 NTEVHCRIRQXHIY-MNOVXSKESA-N 312.387 2.867 0 1 DFAF CC(=CC(=O)O)C=C(C)C[C@H](C)C=CCC[C@@H]1OC(=O)[C@H]1CO 2356852854 QUCDEPYCVWHNEJ-KCXAZCMYSA-N 322.401 2.860 0 1 DFAF Clc1ccc([C@@H]([C@@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186417 GXEUBSDSOQUBMV-HOTGVXAUSA-N 312.760 2.920 0 1 DFAF CN(C)C(=S)N=c1ssc(=S)n1Cc1ccco1 254045241 FWHDXWLCPICIAQ-UHFFFAOYSA-N 317.486 2.729 0 3 DFAF COc1ccc(C2=NN3C(=O)COc4ccccc4[C@@H]3C2)cc1 653716380 ZYCDAJZPSZABTL-INIZCTEOSA-N 308.337 2.765 0 1 DFAF O=C(NCc1nc2cc(Cl)c(F)cc2[nH]1)c1cscn1 587027357 BMPMCKDQKSKJCL-UHFFFAOYSA-N 310.741 2.742 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)cnc2[nH]1 587961441 FYIOOIIUGCCXMA-SFYZADRCSA-N 308.179 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1c1nc(C)no1)O2 587394833 KJDXGBMYFXQWIJ-SJCJKPOMSA-N 313.357 2.940 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(Br)s3)nc2n1 587564431 SFBXVFWGVUEYHJ-UHFFFAOYSA-N 324.159 2.927 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1nccc(OC)n1)CC2=O 587489473 MGPLTEMDEFBISC-CQSZACIVSA-N 314.341 2.850 0 1 DFAF Cc1ccc(-c2cc(CC(=O)c3c(O)cc(O)cc3O)n[nH]2)cc1 5818337 BQFZWZXDTCKJGW-UHFFFAOYSA-N 324.336 2.927 0 1 DFAF CCn1cc(C2=NCCO2)c(=O)c2ccc(-c3ccncc3)cc21 5848331 NBPVAFWDZUQPAS-UHFFFAOYSA-N 319.364 2.860 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 169357924 RNJIKXUNSNWFNJ-NNXGRLFDSA-N 318.461 2.609 0 1 DFAF CCSCCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1ccccc1 169686751 ZOOFTBYQJWKLNI-ZIAGYGMSSA-N 320.414 2.824 0 1 DFAF Cc1nsc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1 167433235 OXQIXCBHDFYOGW-UHFFFAOYSA-N 313.342 2.681 0 1 DFAF COc1cccc(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1O 1857552134 GUXJRMITBJUNAY-UHFFFAOYSA-N 319.748 2.591 0 1 DFAF O=C(NCCc1ccncc1)c1csc(-c2cccnc2)n1 1857591430 LLIIOULHISROIF-UHFFFAOYSA-N 310.382 2.573 0 1 DFAF CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 58660334 IBZYPBGPOGJMBF-QPERPISQSA-N 323.433 2.944 0 1 DFAF in-vitro CCCc1ccc2c(c1)OCC(=O)N2CCN1CCCCC1 103294452 ABRAHWTUPBLLGX-UHFFFAOYSA-N 302.418 2.850 0 1 DFAF COc1ccc(CN2CCOC[C@@H](OCCC(C)C)C2)cc1 2356532461 YKEAOAQWYKTPNA-SFHVURJKSA-N 307.434 2.959 0 1 DFAF COc1ccc([C@@H](O)Cn2nc(-c3ccccc3)cc2CO)cc1 66259072 HZVIXDIAJKOQLW-IBGZPJMESA-N 324.380 2.785 0 1 DFAF COc1ccc(O)c([C@H]2CC(=O)c3c(O)ccc(O)c3O2)c1 14728094 QTQPUYSGVJRORV-CQSZACIVSA-N 302.282 2.519 0 1 DFAF biogenic COc1ccc(C(=O)c2ccc(OC)c(OC)c2OC)cc1O 45284163 JRMCGDJVNQLDFG-UHFFFAOYSA-N 318.325 2.658 0 1 DFAF CC(C)Cc1nc2nc(N3CCC(C)CC3)ccc2[nH]c1=O 82231702 AJYXXAOWOKNLEF-UHFFFAOYSA-N 300.406 2.753 0 1 DFAF C/C=C/C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC 85642272 DGTXWIIFBBXJAA-BZQBGSLUSA-N 310.434 2.845 0 1 DFAF Cc1ccc(NC(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)nc1 473151561 QJIATLPYSWLBDD-UHFFFAOYSA-N 323.308 2.594 0 1 DFAF c1cnc2[nH]c(Cn3cc(-c4c[nH]c5ncccc45)nn3)cc2c1 653799317 JVHCULKFMKKVRL-UHFFFAOYSA-N 315.340 2.746 0 1 DFAF NNc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875130 NSDQOWIACAFYJT-UHFFFAOYSA-N 310.288 2.769 0 1 DFAF COc1cccc(C2(c3nc4c(N)ncnc4[nH]3)CCCC2)c1 587933604 SFEVBWLJOXHTOQ-UHFFFAOYSA-N 309.373 2.804 0 1 DFAF O=C1O/C(=C\c2nc3cccc(C(=O)O)c3[nH]2)c2ccccc21 586907229 VFHJDPJWEJRLST-JYRVWZFOSA-N 306.277 2.930 0 1 DFAF CC[C@@H]1OCCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586909899 FXKKQCYJPPFLSB-ZANVPECISA-N 301.346 2.566 0 1 DFAF Cc1c(-c2nc3cc(C(N)=O)ccc3[nH]2)oc2c1[C@H](O)CCC2 586905493 QYBKLHFIHBYTCL-GFCCVEGCSA-N 311.341 2.600 0 1 DFAF Fc1cc2c(c(Cc3nc4nc(Cl)c[nH]c-4n3)c1)OCOC2 587172161 YAGZYKBZJCESES-UHFFFAOYSA-N 320.711 2.554 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccnc(Cl)n1)O2 587378922 FRMOCFGGPGSDRU-HNNXBMFYSA-N 303.749 2.901 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@]1(F)CCOC1=O)CC2=O 587465706 JSXKKGKURXSXAP-IRXDYDNUSA-N 322.332 2.724 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C1(O)CCCCC1)[C@@H](C2)C3=O 587448854 HCQKYZYBTOKCQP-SUMWQHHRSA-N 302.370 2.897 0 1 DFAF CCn1cc(Br)c(Cc2nc3cc(F)cnc3[nH]2)n1 586999630 CYHDOPTTZMVSLU-UHFFFAOYSA-N 324.157 2.667 0 1 DFAF COc1c(O)ccc2c1-c1c(OC)c(O)cc3c1[C@H](C2)NCC3 14725326 YHVSWHLQYUURMP-NSHDSACASA-N 313.353 2.525 0 1 DFAF biogenic,in-vitro C[C@]12CC[C@H]3[C@H](CC[C@H]4N(CCO)CC[C@]34C)[C@@H]1CC[C@H]2O 169305184 BSIXKFWZOQKKGU-YXYPEXGRSA-N 307.478 2.657 0 1 DFAF COC[C@@H](C)Oc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1 1857577131 DGMSANNYZNABGW-LLVKDONJSA-N 321.402 2.821 0 1 DFAF O=C1c2cccc3cccc(c23)N1CC(=O)N1C[C@@H]2CC[C@@H]1C2 102780822 SFWYDLMPHCAWOR-TZMCWYRMSA-N 306.365 2.811 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]12C[C@]1(C)C[C@H](O)C(C)(C)[C@@H]31 2356556594 HHWKNOVKWCABEV-UGKYXKNWSA-N 322.489 2.968 0 1 DFAF CC=C1CN2CC[C@]34c5ccccc5N[C@H]3C(=CO)[C@H]1C[C@@]24O 2356592570 CMDBBCMUPZOZNV-VKOGCVSHSA-N 310.397 2.535 0 1 DFAF O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1nc2ccccc2s1 64532244 ACEKGKJQZNBEAD-DHPDLVEQSA-N 310.378 2.998 0 1 DFAF CCCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1 45245932 QZIONUOYWZONRH-UHFFFAOYSA-N 319.449 2.987 0 1 DFAF O=C(c1cccc2c1-c1ccccc1[C@@]2(O)C(F)(F)F)N1CC1 143484492 RFAFEZYKXLOJTL-INIZCTEOSA-N 319.282 2.921 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(N)ncc2[nH]1 586915278 CARQOSKGJFCFEY-XIKOKIGWSA-N 322.368 2.757 0 1 DFAF N[C@@H](c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C1COC1 587255932 VMICQHORMSSKAA-SNVBAGLBSA-N 305.687 2.881 0 1 DFAF COc1ncc(F)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587176683 ZVUPDBCEMIGWKW-UHFFFAOYSA-N 313.214 2.533 0 1 DFAF Cc1ncsc1CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587027344 CCOASIZTFDACOH-UHFFFAOYSA-N 314.414 2.815 0 1 DFAF Oc1nc(S)nc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587130167 FVYFLAGWSCXPEP-UHFFFAOYSA-N 310.285 2.616 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2CO[C@@H](C1)O2 587489812 VZHZJXPUEJJXKX-UDTVLSCZSA-N 304.342 2.584 0 1 DFAF COc1ccc(C)cc1NCCCc1nc2cc(N)ncc2[nH]1 587228878 IYIPACZJQRJJNM-UHFFFAOYSA-N 311.389 2.902 0 1 DFAF C[C@H](CSc1ccc(F)cc1)c1nc2c(O)nc(N)nc2[nH]1 587172180 YNSWMZSSKZPQKW-SSDOTTSWSA-N 319.365 2.676 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(Cl)nc1)[C@@H](C2)C3=O 587423849 ZZVZBKRTMCIHFW-IINYFYTJSA-N 302.717 2.627 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(F)cccc21 587387485 SGZDBJKELPEBTF-KRWDZBQOSA-N 312.300 2.529 0 1 DFAF N[C@@]1(c2nc3cccc(C(=O)O)c3[nH]2)C[C@H]1c1ccccc1F 587154627 FEUJHUFNJNMFRQ-GTNSWQLSSA-N 311.316 2.742 0 1 DFAF CC(C)(C)c1[nH]c2cc(F)ccc2c1-n1cc(C(=O)O)nn1 587634893 BJGJLGQICBNKAM-UHFFFAOYSA-N 302.309 2.883 0 1 DFAF CCOC(=O)c1c(NC(=S)NN)sc2c1[C@H](C)CCC2 958059149 QYSVWIUQXDASIX-SSDOTTSWSA-N 313.448 2.525 0 1 DFAF CCc1c(C)nc(SCC(=O)N2CCCC[C@@H]2CC)[nH]c1=O 5021647 XNIRINYHGAJOBT-LBPRGKRZSA-N 323.462 2.524 0 3 DFAF C[S@](=O)c1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1 164801497 FRNJYOKLMSRRCB-HSZRJFAPSA-N 323.381 2.752 0 1 DFAF COc1ccc(/C=C2\C(=O)N(NC(C)=O)c3ccccc32)cc1 5602306 QYPHIBOVHCVFSL-WJDWOHSUSA-N 308.337 2.634 0 1 DFAF O=C(NC1CCCC1)c1nnc(Cc2ccc(Cl)cc2)o1 4928505 MPMYWVYAIHXBTB-UHFFFAOYSA-N 305.765 2.986 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)N1CC3(CC3)c3ccccc31)C2 101235737 CIJWBSBNKVHUBM-HUUCEWRRSA-N 311.429 2.873 0 1 DFAF CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1Cl 28228477 FRQIBZKYLFSDNO-ZAORYEFMSA-N 310.756 2.566 0 1 DFAF COc1cnc(/C=C\c2cc(OC)c(OC)c(OC)c2)nc1 26996136 QLDFVHUXNLWSKS-WAYWQWQTSA-N 302.330 2.681 0 1 DFAF C[C@@H](NC(=O)COC(=O)c1ccccc1F)[C@@H]1C[C@@H]2CC[C@@H]1C2 101842136 CLQZHPGGLYTJNT-BHPKHCPMSA-N 319.376 2.923 0 1 DFAF COc1ccc([C@@H](C)C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)cc1 102050129 VZQHPEXVJMIOGM-SNPRPXQTSA-N 303.402 2.967 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(CO)C(=O)CC[C@@H]12 2356599684 IXZHIICSNOPYOQ-BECBKZTQSA-N 306.446 2.932 0 1 DFAF CC(C)(C)OC(=O)Cc1nnc(-c2nc3ccccc3[nH]2)s1 36379036 IWVQWXWNROCMMA-UHFFFAOYSA-N 316.386 2.966 0 1 DFAF CS(=O)(=O)Nc1ccc2oc(-c3ccccc3)cc(=O)c2c1 1911570917 VJDZJLCRCDAEGV-UHFFFAOYSA-N 315.350 2.832 0 1 DFAF COc1c2c3c(c4c1OCO4)-c1c(O)cccc1C[C@@H]3NCC2 15150811 OVYRGVPJGVCXJE-NSHDSACASA-N 311.337 2.539 0 1 DFAF biogenic COc1cccc(-c2ccc(N3C[C@@H]4CN(C)C[C@@H]4C3)cn2)c1 40428751 QBEDGAVAEIGPTI-IYBDPMFKSA-N 309.413 2.755 0 1 DFAF O=c1sn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccccc1 84669694 ZZHUMSXDDHWBPE-UHFFFAOYSA-N 318.785 2.762 0 1 DFAF COc1ccc(-c2csc(NCC(=O)NC(C)C)n2)cc1 82192057 NWOAGPCHBWDRMD-UHFFFAOYSA-N 305.403 2.755 0 1 DFAF O=C1CN2O[C@]2(c2ccccc2F)c2cc(Cl)ccc2N1 40979927 MCHAQSHXGUNFNB-NYRJJRHWSA-N 304.708 2.880 0 1 DFAF O=C1CCc2cc([C@H](c3ccco3)n3ccnc3)cc3c2N1CC3 95552121 UGLUNZHVLDUSQJ-LJQANCHMSA-N 319.364 2.949 0 1 DFAF COc1cc2c(cc1OC)[C@@H](O)[C@H](c1ccc(O)cc1)CO2 96929667 VSAAZASKZGNSDL-SUMWQHHRSA-N 302.326 2.619 0 1 DFAF Cn1nc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c1O 587155996 PSVRJGUTTVAWOQ-UHFFFAOYSA-N 316.214 2.707 0 1 DFAF N[C@@H](N=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918545 OMIIKRVMSFUMPB-GJZGRUSLSA-N 310.313 2.799 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@@H]3c3cccc(F)c3)nc-2c(Cl)[nH]1 587162554 WZCXPAUBVIBVJO-BDAKNGLRSA-N 303.728 2.781 0 1 DFAF CO[C@@](C)(C(=O)NC1C2CC3CC(C2)CC1C3)C(F)(F)F 13804164 CBKZKGZDQQMUPV-UFZLCZLGSA-N 305.340 2.895 0 1 DFAF C[C@]1(c2nc3ccccc3[nH]2)CCC(=O)N1Cc1ccccn1 169303725 ZJAGEIKTDUFVID-GOSISDBHSA-N 306.369 2.996 0 3 DFAF Cc1ccc([C@H]2C[C@H]3C=C[C@@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 169371418 IHNCWQSEFKFQIZ-UTSKFRMZSA-N 315.413 2.933 0 1 DFAF O=C1C[C@](O)(c2ccccc2)[C@@H](O)c2oc3ccc(O)cc3c21 2356335086 SOFAUABQOBNYPM-ROUUACIJSA-N 310.305 2.646 0 1 DFAF COc1ccc(C(=O)N[C@H]2CCC[C@H]3CN(C)CC[C@H]23)cc1 26189117 IBOKCPCSTRHEMU-XIRDDKMYSA-N 302.418 2.545 0 1 DFAF COc1ccc(C[C@H]2COc3cc(O)cc(OC)c3C2=O)cc1 2356465824 IXTNEOKXBVGDAS-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF COc1ccc(Cn2nnc3c(-c4ccco4)ncnc32)cc1 64466846 MJIHNSHGZCLBGJ-UHFFFAOYSA-N 307.313 2.538 0 1 DFAF O=C1C[C@](O)(c2nccc3c2[nH]c2ccccc23)c2ccncc21 14638077 DVZQCYRQASRYPN-LJQANCHMSA-N 315.332 2.933 0 1 DFAF biogenic COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(=N)n2C)cc1 32038022 JIBAGYXFZSHPGG-UHFFFAOYSA-N 323.396 2.659 0 1 DFAF Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1 71317783 HHSFFHPGHVJQOE-UHFFFAOYSA-N 318.340 2.847 0 1 DFAF Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2CC1CC1 1911580282 CEBGNDVHQSZVIV-UHFFFAOYSA-N 316.752 2.659 0 1 DFAF COc1ccc(N2CCN(c3cnccc3C)C2=O)cc1F 148986124 CSWKWSCUZFAQPF-UHFFFAOYSA-N 301.321 2.984 0 1 DFAF Cc1cc(CC(=O)c2cc(Oc3cncnc3)ccn2)ncc1F 96178185 OILQYGNEOQFAGY-UHFFFAOYSA-N 324.315 2.932 0 1 DFAF COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1 96318541 FVUZIDRSHPEKLF-UHFFFAOYSA-N 316.449 2.878 0 1 DFAF COc1cc([C@@H]2CN3CCCC[C@H]3CO2)cc(OC)c1OC 299847048 RAAZKWZUOMIICV-BBRMVZONSA-N 307.390 2.638 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1cccs1)([C@H](C)O)[C@@H](C2)C3=O 587452654 SKEQQBLFSBPYKJ-OVSFNBESSA-N 316.378 2.780 0 1 DFAF Nc1cnc(-c2nc3c(F)cc(Br)cc3[nH]2)nc1 587252930 UEVASHDNZHVJMQ-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF O=C1c2ccc(O)cc2OC2(COC2)[C@@H]1c1ccc(F)cc1 587355941 HGAJVQBURXGLRC-OAHLLOKOSA-N 300.285 2.659 0 1 DFAF COc1ccc(-c2cc3nc(O)ccc3c(NCCCN)n2)cc1 13489150 APEWXCSQTNDVRQ-UHFFFAOYSA-N 324.384 2.772 0 1 DFAF CC[C@@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1ccccc1 203475549 CTSZCSOFNWPUBW-DLBZAZTESA-N 324.428 2.961 0 3 DFAF O=C(Nc1nnc(-c2ccco2)o1)c1cc2ccccc2oc1=O 4107281 YBXAYWWDYDWRHN-UHFFFAOYSA-N 323.264 2.688 0 1 DFAF CC(C)N1C(=O)c2ccccc2[C@@H]1C(=O)NCCc1ccccc1 4903086 JXVLCTFMIBEXRA-GOSISDBHSA-N 322.408 2.951 0 3 DFAF Clc1ccc(COc2ccc3c(c2)CCc2nnnn2-3)cc1 103217802 DXRKHSNDGIUWSA-UHFFFAOYSA-N 312.760 2.993 0 1 DFAF O=c1c(-c2nnc(-c3ccc(F)cc3)o2)cnc2ccccn12 103185489 RZFOPKSLJAFGEE-UHFFFAOYSA-N 308.272 2.551 0 1 DFAF CSc1ccc([C@@H]2[C@@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1 20438098 ONBXBWPRHNZNJM-SJORKVTESA-N 315.442 2.762 0 1 DFAF CCCNC(=O)[C@]1(C)CCN(CCOc2ccc(Cl)cc2)C1 61898470 QTBUVKNBSHMUKB-QGZVFWFLSA-N 324.852 2.957 0 3 DFAF COc1cc(-n2cc(C(C)=O)c3ccccc32)ccc1C(N)=O 34985613 QLXYWBUNZQYRJE-UHFFFAOYSA-N 308.337 2.941 0 1 DFAF COc1ccc(OC)c([C@H]2CC(c3ccco3)=NN2C(C)=O)c1 66080593 ITGQLUYHFYHXPK-OAHLLOKOSA-N 314.341 2.994 0 1 DFAF COc1ccc(CN2CCc3cc(OC)c(O)cc3C2)cc1O 1767516 IVIAHIHQJAGOAK-UHFFFAOYSA-N 315.369 2.673 0 1 DFAF biogenic CCOc1ccccc1O[C@@H](c1ccccn1)[C@@H]1CNCCO1 38266057 XGCHOCPXNPEOLZ-ROUUACIJSA-N 314.385 2.589 0 1 DFAF C[C@H]1Nc2ccc(N3CCOCC3)cc2C(=O)N1c1ccccc1 72113872 BFABFIFAPOICCB-AWEZNQCLSA-N 323.396 2.942 0 1 DFAF Fc1cccc(F)c1O[C@@H](c1nccs1)[C@@H]1CNCCO1 40918357 FYCRQILFHXYKKL-WCQYABFASA-N 312.341 2.530 0 1 DFAF CO[C@@H]1CC=C2CCN3CCCc4cc(O)c(O)cc4[C@]23C1 14721214 HPADXYCEHVZBLQ-KDOFPFPSSA-N 301.386 2.680 0 1 DFAF biogenic COc1ccccc1N=c1[nH]cc[nH]c1=Nc1ccccc1OC 1911581991 UZOCQHHYEMINCK-UHFFFAOYSA-N 322.368 2.825 0 1 DFAF O=C(c1ccc(Oc2ccccc2)cc1)N1C[C@@H]2CNC[C@H]2C1 95579343 OWQGYUFKEMELBK-HOTGVXAUSA-N 308.381 2.770 0 1 DFAF COC(=O)[C@@]1(Cc2ccccc2)OC(=O)/C(=C\c2ccccc2)O1 238785152 XHOGLUPLOPHVCD-APEZIOSESA-N 324.332 2.713 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 255204699 CXGDRQWRJUSSAR-ZINJRDHSSA-N 308.462 2.722 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 254096518 UXTGTYSFGWRVQF-JCAJLPAISA-N 308.462 2.722 0 3 DFAF CCC1=C[C@@H](c2oc(CO)cc(=O)c2O)c2ccccc2O1 299865366 NOFFPGCKWXJRAA-CYBMUJFWSA-N 300.310 2.656 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(Br)cnc2[nH]1 586905786 CBLHVULBFZVKEU-SSDOTTSWSA-N 310.151 2.530 0 1 DFAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ncc[nH]c-2n1 587080365 PEVJKEXEZQDCOP-LLVKDONJSA-N 312.764 2.682 0 1 DFAF O=C(CCc1nc2nc(Cl)c[nH]c-2n1)Nc1cccc(F)c1 587164008 XBQLLRMNFPRKKN-UHFFFAOYSA-N 319.727 2.668 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccn(CC(F)F)n1)[C@@H](C2)C3=O 587424427 YTCAIHHNLXPMKX-QFYYESIMSA-N 320.295 2.646 0 1 DFAF Cc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1F 587257105 ZLUHADAULBYUOK-LLVKDONJSA-N 307.369 2.612 0 1 DFAF COCCn1cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429288 AVLCHEYWPNOQRG-ACJLOTCBSA-N 313.353 2.632 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)cnc2[nH]1 587961442 FYIOOIIUGCCXMA-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF COc1ccc([C@@H]2CCc3nc4nc(O)nc(O)c4cc3C2)cc1 587560322 ACPPFRFOGPXECN-LLVKDONJSA-N 323.352 2.717 0 1 DFAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccc(C)cc1)[C@@H](C2)C3=O 587446744 FBSBGZRNPCSBSJ-IFXJQAMLSA-N 324.332 2.731 0 1 DFAF COCCOc1ccc([C@@]2(C)NCCc3ccc(O)cc32)cc1 963340877 JSUZFANFSXDLMB-LJQANCHMSA-N 313.397 2.827 0 1 DFAF Cc1cn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1 6082859 OEAJBQNEAUOAIM-UXBLZVDNSA-N 308.366 2.903 0 3 DFAF O=C(NCCc1cccs1)[C@@H]1CC(c2ccccc2F)=NO1 13478506 AFMGLIRNTQGPAC-HNNXBMFYSA-N 318.373 2.739 0 3 DFAF O=C(Oc1ccccc1)c1cc2c3ccccc3nc(O)n2n1 13757063 GWGCGPRWDKNTAQ-UHFFFAOYSA-N 305.293 2.807 0 1 DFAF COc1cc2c(c3c1C=C[C@H]([C@@H](C)CCC(=O)O)O3)C(=O)OC2 2356484611 BCCLPBUIGXPEGF-JOYOIKCWSA-N 318.325 2.641 0 1 DFAF C[C@@H](NC(=O)C[C@H]1Nc2ccccc2NC1=O)c1ccccc1 3057942 BBXMKLXKJDMVCH-MLGOLLRUSA-N 309.369 2.687 0 3 DFAF C[C@H](C(=O)N[C@@H]1CCc2ccccc21)n1nc2ccccc2n1 6746907 YPWAGZGKAIKRLL-IUODEOHRSA-N 306.369 2.796 0 1 DFAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1ccccc1OC 61895795 VAGIDEPQRZKZGW-KRWDZBQOSA-N 305.374 2.643 0 3 DFAF CCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccncc1 27560611 DZDCYXWUUDYEKO-UESPBHMZSA-N 303.318 2.954 0 1 DFAF COc1cc(O)c2c(c1O)C[C@H](C[C@@H]1CCC[C@H](C)O1)OC2=O 2356681428 UOABJMSKCCCLDH-DCAQKATOSA-N 322.357 2.536 0 1 DFAF CC[C@@]1(OC)c2ccccc2-c2ccc(C(=O)NC(=N)N)cc21 38237104 CUGPNBTWNFIVBP-GOSISDBHSA-N 309.369 2.590 0 1 DFAF CC(C)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 33819148 ANNLZWFBINPYRG-KRWDZBQOSA-N 321.380 2.574 0 1 DFAF COc1cc2c(c(O)c1C)C(=O)C[C@@](O)(c1ccccc1)O2 14652525 WJCOVMMXCJSTCP-KRWDZBQOSA-N 300.310 2.520 0 1 DFAF biogenic COc1cc(OC)c2c(c1O)O[C@H]1c3ccc(O)cc3OC[C@H]21 14763525 HBWPKRROSQFCEU-HWPZZCPQSA-N 316.309 2.725 0 1 DFAF biogenic COc1ccccc1OCC(=O)COc1ccccc1OC 34102444 AYSOAHQHZKWZCP-UHFFFAOYSA-N 302.326 2.731 0 1 DFAF COCCn1c(CC(C)C)nc2c(NCC(C)C)ncnc21 82178054 ZBCLGLPGOBBIGV-UHFFFAOYSA-N 305.426 2.739 0 1 DFAF NS(=O)(=O)c1ccc(Nc2ccc(F)c(Cl)c2)cc1 35348773 RPGNJZAOSAIANW-UHFFFAOYSA-N 300.742 2.870 0 1 DFAF CCn1c(S)nnc1CCc1c[nH]c2ccc(OC)cc12 473166154 DMYOGSLQJSGABR-UHFFFAOYSA-N 302.403 2.862 0 1 DFAF N=C(N)N1CCC[C@H]1c1nc(-c2ccc3cc(O)ccc3c2)no1 653857941 IURBZLJGLIIPAP-AWEZNQCLSA-N 323.356 2.626 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C(=O)O)c(C)[nH]1)[C@@H](C2)C3=O 587436846 BHQSDIVYRWMLEX-ZBEGNZNMSA-N 313.309 2.519 0 1 DFAF Cc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N)n1 587511409 PTBYXXXWSNCRFX-INIZCTEOSA-N 309.369 2.953 0 1 DFAF COCCCn1nccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587391818 OQXOHVVQTUURRO-INIZCTEOSA-N 315.373 2.517 0 1 DFAF C[C@@]1(CCCO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606278 DJAIPBKJXCRURD-YJBOKZPZSA-N 314.337 2.885 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)C[C@@H]1C)[C@@H](C2)C3=O 587451830 RPNDLDAEGUWGLC-HIONPOMWSA-N 316.353 2.702 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1n[nH]cc1Br)O2 587370075 BFGRNAPFCBATKG-NSHDSACASA-N 322.162 2.769 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncn2C)N1 587751777 AOMGWUSCXXFCKT-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF Oc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(Cl)c1 587053572 FUGKUPNDGQNHNN-UHFFFAOYSA-N 312.720 2.565 0 1 DFAF COC(=O)CSC[C@]1(C)c2c(F)cccc2C[C@H]2CCCN21 963098571 IMYSYODIIJCLBP-CXAGYDPISA-N 323.433 2.968 0 1 DFAF CC(C)n1nc(-c2cc(-c3ccsc3)on2)c(C(N)=O)c1N 1772610547 WQBUUPWUNODAPP-UHFFFAOYSA-N 317.374 2.529 0 1 DFAF CC/C=C\[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954603 HCWJBVIFDNMRAA-CPWWUIAISA-N 307.434 2.511 0 1 DFAF C/C=C1/CN2CC[C@@]34C(=Nc5ccccc53)[C@H](C(=O)OC)[C@H]1C[C@H]24 169721830 UMGIOBCVRLYQOW-YXKFJMSWSA-N 322.408 2.854 0 1 DFAF Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2 1857638435 VDRQLLHYWSMVRB-NSHDSACASA-N 308.385 2.789 0 1 DFAF Cc1cccc(OCCOCCN[C@H]2CCCC[C@@H]2O)c1C 1857654347 HAXKRWQRZKUGQK-IRXDYDNUSA-N 307.434 2.592 0 1 DFAF CCCc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29316038 XXQPJIXXWPJSPB-UHFFFAOYSA-N 322.372 2.775 0 1 DFAF CCCC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 40639296 YZCPKNRDEVZJQZ-HKUYNNGSSA-N 317.429 2.702 0 1 DFAF Cc1ccc2nc3n(c2c1)[C@H](CNCc1cccnc1)COC3 2356298956 MFLXFMKGOHKZJO-OAHLLOKOSA-N 308.385 2.601 0 1 DFAF CC[C@H](C(=O)C(=O)OC)[P@@]1(=O)OC(C)(C)CN1C(C)(C)C 6002100 RSSKYYXCEHZKFI-LADRHHBVSA-N 319.338 2.610 0 1 DFAF O=C(N[C@@H]1C=Nc2ccccc2NC1=O)c1ccccc1Cl 6513808 QKWBGQFWIALDAT-CQSZACIVSA-N 313.744 2.793 0 1 DFAF O=C(Nc1ccccc1)C1=C(O)CCn2c1nc1cccnc12 100830416 WNEQNMGLXTYNEK-UHFFFAOYSA-N 306.325 2.743 0 1 DFAF COc1cc(O)c2c(c1)Cc1c(C)cc(O)c(C(=O)O)c1O2 2356717523 AMHYGSGKSUYANQ-UHFFFAOYSA-N 302.282 2.810 0 1 DFAF O=C(O)c1c(O)cc2c(c1O)CO[C@H](CCCCCCCO)C2 2356718937 LAKJUFWBIQLBFF-GFCCVEGCSA-N 324.373 2.570 0 1 DFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CN)n1 2356836806 LDZVTMFPHUKWBN-GVDBMIGSSA-N 308.429 2.589 0 1 DFAF FC(F)(F)c1ccccc1Cc1ncc2c(n1)CCNCC2 71341548 QMNCFWBJHXKHTF-UHFFFAOYSA-N 307.319 2.774 0 1 DFAF CCCc1c(Cn2ccnc2-c2ccccn2)ncn2ccnc12 137205603 YRURFFNAXDVJCE-UHFFFAOYSA-N 318.384 2.989 0 1 DFAF C[C@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1 84623690 FXXJNNWOYBQHCC-CJNGLKHVSA-N 323.868 2.548 0 1 DFAF CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N 95920977 YKVANMRHVMVLJX-UHFFFAOYSA-N 309.373 2.534 0 1 DFAF in-vitro COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)cc1OC 261127470 KNBHNNRMMAKKFI-PYDGQJSKSA-N 311.425 2.940 0 1 DFAF COC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1 299871901 ZJZJXWQUQRLVDE-UHFFFAOYSA-N 316.334 2.833 0 1 DFAF COC(=O)[C@H]1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400180 OXFXYTKBYLAEHN-GTNSWQLSSA-N 303.358 2.644 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3c(F)cnc(Cl)c3[nH]2)cc1 587960506 DEULPVQMGCYBLV-UHFFFAOYSA-N 319.723 2.968 0 1 DFAF Oc1nc2cc3nc([C@@H](O)c4ccccc4Cl)[nH]c3cc2[nH]1 587059452 QMVXTTVWCZEKSF-ZDUSSCGKSA-N 314.732 2.880 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3SCCc4sccc43)nc12 587037159 SRODZYTXECWWPX-MRVPVSSYSA-N 322.440 2.787 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4nccn14)[C@@H](C2)C3=O 587435214 CLWDIGULVPTRIN-KPZWWZAWSA-N 306.321 2.832 0 1 DFAF CCc1cc(O)nc(SCc2nc3c(Cl)ccnc3[nH]2)n1 586967285 WKSMPRAUVMDLSE-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF C[C@]1(C[C@H]2CCC(=O)N2)c2c(F)cccc2C[C@@H]2CCCN21 963113649 ZAQONKBTEHAGMK-GLJUWKHASA-N 302.393 2.730 0 1 DFAF CC(=O)Nc1ncc(SCC(=O)OCc2ccccc2)s1 13490940 GAKLEBKRWOEHHI-UHFFFAOYSA-N 322.411 2.937 0 1 DFAF C1=C2CN3CC[C@]45c6ccccc6N6CC[C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35 17027395 AGRTUYYPROFOFX-ZMUQRAOQSA-N 320.436 2.566 0 1 DFAF in-vitro CN(C)CC(=O)Nc1ncc(-c2ccccc2)c(C(C)(C)C)n1 169318543 GSLOOWOVOSPEME-UHFFFAOYSA-N 312.417 2.941 0 1 DFAF CN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1 26275686 PPICXCGRAJZQJI-UHFFFAOYSA-N 318.442 2.733 0 1 DFAF CC1CCN(C(=O)Cn2c(=O)c3cccn3c3ccccc32)CC1 6782157 PFGBYDKGJHAWIT-UHFFFAOYSA-N 323.396 2.513 0 3 DFAF CCCCN(CCOCC)C(=O)NCCCc1ccncc1 58603336 GHTDURAAKVRJGY-UHFFFAOYSA-N 307.438 2.862 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1 61926918 OKQYRDAKTPNTBT-GOSISDBHSA-N 320.408 2.903 0 3 DFAF CCOC(=O)[C@H](CN)c1c[nH]c2ccc(Br)cc12 27854471 ZTCWXROBAPMHLK-SNVBAGLBSA-N 311.179 2.536 0 1 DFAF CNCC[C@@H](c1ccc(Cl)c(Cl)c1Cl)n1ncnn1 64379311 ILVUPWXCROOZKT-VIFPVBQESA-N 320.611 2.832 0 1 DFAF COc1cc2oc(-c3ccccc3)c(O)c(=O)c2c(O)c1OC 4325 WNIPXMMUMPJVNI-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CCOC(=O)c1cnc(-c2ccccc2O[C@H](C)CC)[nH]c1=O 39243750 AHAGEEUUCQBNLW-LLVKDONJSA-N 316.357 2.791 0 1 DFAF Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1 14589171 USBKPWRTJAXTBS-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF biogenic C[S@](=O)c1[nH]cnc1Cn1c2ccccc2c2ccncc21 13453001 NUHYIZQBMKHEAZ-JOCHJYFZSA-N 310.382 2.698 0 1 DFAF biogenic CC(=O)N[C@H](CC(=O)c1ccc(F)cc1)c1ccc(O)cc1 45498548 JTHOGKBBRZJMGI-MRXNPFEDSA-N 301.317 2.982 0 1 DFAF Cc1cccc(C#Cc2ccc(N3CC(C)(C)N(C)C3=O)nn2)c1 144017906 IMUDQBCHEYOMPG-UHFFFAOYSA-N 320.396 2.835 0 1 DFAF CNc1ccc(C(=O)OC)c(N(C)c2ccc(OC)cc2)n1 95596505 BCXKMOLDACYXAB-UHFFFAOYSA-N 301.346 2.686 0 1 DFAF Cn1c2c(c3ccccc31)[C@@H]1CCCC[C@@H]1[C@@H]1C(=O)NC(=O)[C@H]21 254201017 SKKYVSNEQAPJDQ-OVTCNUJSSA-N 308.381 2.822 0 1 DFAF CC(C)CCn1c(=O)c2cccnc2n(CCC(C)C)c1=O 299838184 LZLQKZGZFKECGA-UHFFFAOYSA-N 303.406 2.650 0 1 DFAF COc1cc2c(cc1OC)C(=O)[C@H](C(=O)Nc1ccccc1)C2 473172546 XIZNPCOANDHZGE-CQSZACIVSA-N 311.337 2.698 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(C)ccc41)[C@@H](C2)C3=O 587437839 AOYYLMQXXODKNV-ORAYPTAESA-N 321.332 2.599 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC3(C1)OCCO3)O2 587409705 SMGPDWRBXTVKAF-MRXNPFEDSA-N 303.358 2.598 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]nc3ncc(F)cc13)O2 587386226 IVQUDTPZNJMAFW-CYBMUJFWSA-N 312.304 2.694 0 1 DFAF CCCSc1nc2c(s1)C(=O)N1CCCC[C@H]1C(=O)N2 1857618139 KDBSORDCGAXQTR-QMMMGPOBSA-N 311.432 2.592 0 1 DFAF C1CC[C@@H]([C@@]23C[C@@H](C[C@H]4CCCN[C@@H]42)[C@@H]2CCCCN2C3)NC1 13431926 YUKCLPPRYNXRAF-MILMJNAHSA-N 317.521 2.761 0 1 DFAF biogenic,in-vitro CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@@H]1C(=O)c1ccco1 169720083 FTGUDSHMMPMKBB-KGLIPLIRSA-N 314.366 2.874 0 1 DFAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@@H]2c2ccccc2F)no1 58047699 FMGVPZGEWRKBBS-HIFRSBDPSA-N 301.321 2.632 0 1 DFAF C[C@H]1CC(=O)N1[C@@H](C(=O)NCc1ccccc1)c1ccccc1 28523940 QJLVKYMAPHXQMJ-KBXCAEBGSA-N 308.381 2.665 0 1 DFAF O=C(N[C@H]1CO[C@H](/C=C/c2ccccc2)OC1)c1ccccc1 101099733 VLJJNYMWPICDPY-JZYAGYNQSA-N 309.365 2.871 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2[C@@H](O)c1c3[nH]c2ccccc12 2356667177 KDRFNXOMCKQGNV-MGYLJIMESA-N 310.397 2.515 0 1 DFAF CC(C)N1C(=O)COCc2cc(-c3cccc(C(N)=O)c3)ccc21 74375002 XOCPAVDEAGEORV-UHFFFAOYSA-N 324.380 2.724 0 3 DFAF COc1ccccc1-c1csc(N2CCC(C(N)=O)CC2)n1 36380798 BIIBCCPKYIQMAP-UHFFFAOYSA-N 317.414 2.520 0 1 DFAF Oc1ccc(CNCc2ccc3c(c2)OCO3)c2cccnc12 36380688 WXFXEVDHDCVTRQ-UHFFFAOYSA-N 308.337 2.959 0 1 DFAF COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@H](O)C2 14761042 ZCERTFNXYPDOND-RDTXWAMCSA-N 316.353 2.755 0 1 DFAF biogenic C[C@@]12CCC[C@H](C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 145122634 UURMPNJVNISYPL-RNJFVDFOSA-N 322.445 2.817 0 1 DFAF CCOC(=O)/C=C/c1cccc([C@]2(C)CCSC(N)=N2)c1 96174301 MBZUHMJQLTXYDS-WAVCKPEOSA-N 304.415 2.930 0 1 DFAF O=C1C[C@H]2c3ccccc3CCN2C(=O)CN1Cc1ccccc1 95603798 BMQUMKCHZKJMJG-SFHVURJKSA-N 320.392 2.545 0 3 DFAF COC(=O)c1occc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455528 ODJPQDZSQXLBJL-ABAIWWIYSA-N 314.293 2.564 0 1 DFAF Clc1ncc2nc(-c3csc([C@H]4CCCO4)n3)nc-2[nH]1 587017557 YCYFSKCYCMIAFS-MRVPVSSYSA-N 307.766 2.933 0 1 DFAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cncnc4[nH]3)cc2N1 587122743 DDKKSKAWZXPQKB-HZGVNTEJSA-N 323.282 2.524 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccn4ccnc14)[C@@H](C2)C3=O 587437469 ZZYBQNYMTOWAPD-SUMWQHHRSA-N 306.321 2.832 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)c2ccccc2N[C@H]1C 587400820 PBAGGLJXZGEPAI-WLRWDXFRSA-N 322.364 2.978 0 1 DFAF Oc1nc(O)c2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2n1 587085908 NKRPARNCINDBKK-UHFFFAOYSA-N 313.704 2.633 0 1 DFAF Cc1nc2nc(/C=C/C=C/C(=O)O)[nH]c2cc1Br 587965192 IBADZAJUSVOSJG-ZUVMSYQZSA-N 308.135 2.683 0 1 DFAF N=c1[nH]c2nc(COC/C=C/c3ccccc3)nc-2c(Cl)[nH]1 587781329 TVMMZIZCMWHONC-QPJJXVBHSA-N 315.764 2.600 0 1 DFAF Cc1nc(N)ncc1[C@@]1(C)c2c(F)cccc2C[C@H]2CCCN21 963098364 GNFPFXRKOPWTOU-ACJLOTCBSA-N 312.392 2.790 0 1 DFAF Cc1cccc(N)c1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962917506 HEIICMMHFYGUQG-KSSFIOAISA-N 314.360 2.579 0 1 DFAF CCc1c(C)[nH]c(=O)c(N(C)CCO)c1Cc1cccc(C)c1 5886424 PGCWVKQUBZQNGJ-UHFFFAOYSA-N 314.429 2.573 0 1 DFAF CN1C[C@H](F)[C@@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356302260 PYCVCJZIBWPBQB-CABZTGNLSA-N 317.286 2.750 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@H](C2CCCCC2)N1 28867465 WHGYQERBPKUQRY-CABCVRRESA-N 313.401 2.872 0 1 DFAF C/C=C1/C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@@H](O)[C@H]12 59587997 RSRIAINFSJYBOA-USNIYFJGSA-N 306.402 2.951 0 1 DFAF biogenic,in-vitro CCCC(=O)OC[C@@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 29402619 OGHGCRTYCSYYGT-AWEZNQCLSA-N 305.330 2.558 0 1 DFAF O=C(C=C[C@H]1C=CC(O)=C(O)C1)NCCc1ccc(O)cc1 2356556483 CBJQJJYINXAYBM-CYBMUJFWSA-N 301.342 2.511 0 1 DFAF COc1ccc(O)cc1-c1nc2c([nH]1)c(-c1cccnc1)nn2C 23429751 LAOXVJBXSAULAF-UHFFFAOYSA-N 321.340 2.740 0 1 DFAF c1ccc2c(CNc3ccnc(N4CCNCC4)n3)cccc2c1 72123404 XGFNUPSMSGUBHW-UHFFFAOYSA-N 319.412 2.652 0 1 DFAF CC[C@@]12CCCN3C(=O)C=C4c5ccccc5N(C(=O)CC1)[C@]432 49049916 LUXCFVAZXZITNG-MOPGFXCFSA-N 308.381 2.939 0 1 DFAF O=C(NCCc1ccccc1)[C@@H](O)CCc1ccc(Cl)cc1 1911570378 AWQGJEVAGAQGEL-KRWDZBQOSA-N 317.816 2.992 0 1 DFAF NC[C@@H]1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 43130652 JXOPYIMVAYRSFM-AWEZNQCLSA-N 301.411 2.898 0 1 DFAF CNC(=O)c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144688480 ARIUUWPXLHWASG-OAHLLOKOSA-N 307.271 2.825 0 1 DFAF O=C(Nc1nnc(C2CC2)o1)NC1C2CC3CC(C2)CC1C3 96271162 PABDFSBOTCYGMU-UHFFFAOYSA-N 302.378 2.893 0 1 DFAF C/C=C1/CN2CC[C@@]34c5ccccc5N[C@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC 238740564 UBWVEGSADBOAEC-RDDUIKJESA-N 324.424 2.562 0 1 DFAF CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)CCC(=O)O)C1 96177568 MFLYJCRJWVKULI-UHFFFAOYSA-N 323.364 2.578 0 1 DFAF CSc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 261129299 KUEUDYJDIPJMFW-HAQNSBGRSA-N 316.430 2.976 0 1 DFAF O=C(c1ccccc1)N1C[C@@]2(CCNC2)OCc2ccccc21 299850076 ADGWAEMPYBIPRQ-IBGZPJMESA-N 308.381 2.596 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C[C@@H]1CCO[C@@H]12 587607570 IAOCRBCIGMFDEI-JUPHXLOLSA-N 324.332 2.901 0 1 DFAF Oc1nc(O)c2ccc(-c3ncccc3C(F)(F)F)nc2n1 587368109 IAIHPNYHHLSGJL-UHFFFAOYSA-N 308.219 2.517 0 1 DFAF C[C@H](CSc1ccc(F)cc1)c1nc2c(N)ncnc2[nH]1 587171589 PGNZSGPCSLHLDE-MRVPVSSYSA-N 303.366 2.970 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2c(F)cnc(Cl)c2[nH]1 587194505 HDWXYZVBEZRUNU-UHFFFAOYSA-N 306.732 2.582 0 1 DFAF O=Cc1ccc(OCCc2nc3cccc(C(=O)O)c3[nH]2)cc1 587566283 FAAUEPKNMTULHP-UHFFFAOYSA-N 310.309 2.695 0 1 DFAF Fc1cc(-c2nc3nc(Cl)c[nH]c-3n2)cc(N2CCCC2)n1 587177639 RMLHGUDXEBMIEE-UHFFFAOYSA-N 318.743 2.759 0 1 DFAF COC(=O)Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1 196259894 LLXSROVXCKCPLS-UHFFFAOYSA-N 305.337 2.921 0 1 DFAF COCOc1ccc(-c2cc(-c3ccc(N)nc3)cnc2N)cc1 140551567 VPLFGBPARGVVNT-UHFFFAOYSA-N 322.368 2.958 0 1 DFAF CC(C)CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C 13862898 LMAYTMPFAZWHPU-AWEZNQCLSA-N 316.438 2.798 0 1 DFAF CSc1nn2cccnc2c1S(=O)(=O)c1cccc(C)c1 169699834 OIQUSRBDIUQBOR-UHFFFAOYSA-N 319.411 2.592 0 1 DFAF NC1=N[C@@]2(c3ccc(Cl)cc3F)COCC[C@H]2CS1 169711632 TUJSPZGQVVTQNT-SDBXPKJASA-N 300.786 2.772 0 1 DFAF O=C(CC[C@H]1CC(=O)Nc2ccccc21)NCc1cccnc1 261282 XXVCQQHCOHENHE-AWEZNQCLSA-N 309.369 2.604 0 3 DFAF Cc1ccc(-c2nc3c(C(=O)NCCN(C)C)cccc3[nH]2)cc1 1613472 FFTBKVFLKMGEBT-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF CC(=O)[C@H](O)[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O 100051411 KLDFTXZRAPVGLB-WBVHZDCISA-N 324.332 2.580 0 1 DFAF endogenous,world Cc1ccc(-n2[nH]c(C)c3c(=O)nc(C(F)(F)F)nc2-3)cc1 104101245 ROKJEWABLOUZFT-UHFFFAOYSA-N 308.263 2.696 0 3 DFAF COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)C=C3)cc1 58540995 IVRAUHQFIWQYAC-UHFFFAOYSA-N 315.350 2.706 0 1 DFAF Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)ccc12 58592789 MVZJKIXWAVNGOX-UHFFFAOYSA-N 305.337 2.644 0 1 DFAF Cc1ccc(OCc2nn3c(=O)cc(C)nc3s2)c(C)c1 66058859 FDBXMPGHWHPJER-UHFFFAOYSA-N 301.371 2.655 0 1 DFAF COc1ccccc1CCNC(=O)C1=Cc2ccncc2CC1 29245705 JTPSTJGSWMFAPK-UHFFFAOYSA-N 308.381 2.779 0 1 DFAF CC1(C)C(=O)[C@@H](O)C[C@@H]2[C@@H]3CC(=O)[C@@]4(C)C=C[C@@]3(CC[C@H]21)C4 2356471059 JIFMUBGDQFHFCD-ITCYSHIQSA-N 302.414 2.914 0 1 DFAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccnc3)cc2C1 35857187 JYFFQMUEOPGGBU-QGZVFWFLSA-N 316.426 2.544 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(OC)c3O)O2)cc1 222276339 QQTDTPLVOYSYRL-ZDUSSCGKSA-N 316.309 2.822 0 1 DFAF COc1ccccc1Oc1cc(NC[C@@H]2CCCO2)ncn1 82067800 VILXHMKYQFYTBJ-LBPRGKRZSA-N 301.346 2.868 0 1 DFAF COc1nccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587017468 WZYCRPAXVNXWQR-JTQLQIEISA-N 302.359 2.942 0 1 DFAF COC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cn1 587245833 ZJIPIHVDCDXMMF-UHFFFAOYSA-N 312.285 2.501 0 1 DFAF Cc1ncc(-c2nc3ccnc(N)c3[nH]2)c(C)c1Br 586979155 IFUFINWQNAZTON-UHFFFAOYSA-N 318.178 2.981 0 1 DFAF Nc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)c(C(F)(F)F)c1 587095518 IOIJXLBALURWDG-UHFFFAOYSA-N 307.279 2.995 0 1 DFAF N[C@H](Cc1cscn1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587029252 LZKKFQNQDDSDPJ-SSDOTTSWSA-N 324.312 2.583 0 1 DFAF Cc1c(-c2nc3ncncc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029422 OKLSHKRFLQWDLG-UHFFFAOYSA-N 324.369 2.503 0 1 DFAF Nc1ccnc2[nH]c(-c3ncc(Br)cc3F)nc12 587157458 MHONMURMEFNQMU-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 587236394 VVWSBPKMYIDMIC-UONOGXRCSA-N 321.380 2.991 0 1 DFAF CC1(C)OC(=O)C(c2nc3cc(Cl)c(Cl)cc3[nH]2)=C1N 587254965 AIVTZOXDPGLHPC-UHFFFAOYSA-N 312.156 2.875 0 1 DFAF O=C([C@@H]1Cc2ccccc2[C@@H](CC[C@@H]2CCO2)N1)C(F)(F)F 962760198 DMYSUQYMQSCTSQ-BNOWGMLFSA-N 313.319 2.943 0 1 DFAF CC(C)c1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)on1 962908076 TYTLIQYWIUCUKM-SWLSCSKDSA-N 304.321 2.625 0 1 DFAF CC(C)[C@@]1(c2cccnc2)c2ccsc2CCN1C(N)=O 962698341 GWUCCVCDRRRYLZ-MRXNPFEDSA-N 301.415 2.980 0 1 DFAF CN(C)CCOc1cccc([C@H]2NCCc3ccc(O)cc32)c1 963351198 FQLNAXNSVMGALD-LJQANCHMSA-N 312.413 2.568 0 1 DFAF Cc1ccc2oc(=O)cc([C@H]3CC(=O)Oc4n[nH]c(C)c43)c2c1 1772628630 FKIYSIAQMZNSHY-GFCCVEGCSA-N 310.309 2.574 0 1 DFAF O=C(c1ccco1)N1CCC(N2C(=O)CCc3ccccc32)CC1 13832013 MKYWCUUSWRTJMO-UHFFFAOYSA-N 324.380 2.864 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1cc(OC)ccc1O)CC2=O 14728088 XMFCMXPYIULHFX-OAHLLOKOSA-N 316.309 2.822 0 1 DFAF biogenic C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1 426997 YGZQDTWFNSJTJW-SFHVURJKSA-N 300.402 2.627 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](O)CC[C@H]12 2356438418 FNICIUSFFWRLFW-IXNYTWFKSA-N 308.462 2.722 0 1 DFAF Cc1ccc2nc(CO[C@@H]3CN(CC4CC4)C[C@@H]3F)[nH]c2c1 2356302032 KHWLIYLCGLFDIN-XJKSGUPXSA-N 303.381 2.820 0 1 DFAF O=C(Cc1ccccc1)N[C@H]1CO[C@H](/C=C/c2ccccc2)OC1 101422543 MYEFVZIJWLUHOP-DMQVGWTDSA-N 323.392 2.800 0 1 DFAF CCN(CC)C[C@@H](c1c(F)cccc1F)N1CCN(C)CC1 28528842 KCFOJPQQBREGFX-INIZCTEOSA-N 311.420 2.595 0 1 DFAF COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccco1 28121645 SUCIJCZLMJXPAG-UHFFFAOYSA-N 313.309 2.867 0 1 DFAF Nc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 28645494 OVFRSUMNMCYPAW-UHFFFAOYSA-N 304.353 2.612 0 1 DFAF COc1cccc(-c2cccc([C@@]3(C)CC(=O)N(C)C(N)=N3)c2)c1 28827216 LQOCXPOKEPYGTJ-LJQANCHMSA-N 323.396 2.754 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CCC[C@H]12 2356515792 ZZKBUKZZLOZSSZ-KGIRMKHFSA-N 306.446 2.930 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356522832 VFPMCLQMAUVEHD-TUEDWGHYSA-N 306.446 2.930 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@H]12 2356660059 DAQGWKMOJQCPRA-AWNJEQHDSA-N 306.446 2.930 0 1 DFAF O=C(O)c1cnn(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 66128585 OTYMTMJAFGWNSU-UHFFFAOYSA-N 314.198 2.605 0 1 DFAF CONC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 36271756 XCODHUHUZYGDMD-BYNSBNAKSA-N 308.809 2.584 0 1 DFAF COc1cc(O)c2c(c1OC)O[C@@H](c1ccc(O)cc1)CC2=O 14728464 VJRWCHHZKGQZJW-CYBMUJFWSA-N 316.309 2.822 0 1 DFAF biogenic COc1ccc2c3c1O[C@@H]1C[C@H](OC)C=C[C@]31CCN(C)C2 15250838 HPOIPOPJGBKXIR-DDUZABMNSA-N 301.386 2.504 0 1 DFAF biogenic COc1cc(OC)c2c3c(c(OC)cc2c1)CC(=O)[C@H](C)O3 40916300 HRPYLLJWLUVNOU-VIFPVBQESA-N 302.326 2.758 0 1 DFAF COc1c(C)c(OCC=C(C)C)c2c(c1C(=O)O)C(=O)OC2 40379326 DAGARMDGUIPZPH-UHFFFAOYSA-N 306.314 2.717 0 1 DFAF Cc1oc(-c2ccsc2)nc1Cc1nc2c(N)ncnc2[nH]1 587026923 JZRKHDLDOWFHLW-UHFFFAOYSA-N 312.358 2.551 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@H]3c3cccc(F)c3F)nc-2c(Cl)[nH]1 587151761 ILNVMLLOPLFENG-BQBZGAKWSA-N 321.718 2.920 0 1 DFAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586907413 AMHLVVYQSHVWKR-FZMZJTMJSA-N 308.403 2.639 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(O)c(Cl)n1)[C@@H](C2)C3=O 587421960 OOTBZJWIEIYQFS-VFZGTOFNSA-N 317.728 2.938 0 1 DFAF COC(=O)C(=O)C[C@]1(C(C)(C)C)NCCc2c1sc(C)c2C 963029242 RGTLCBNNIYGMQC-KRWDZBQOSA-N 323.458 2.884 0 1 DFAF CCCn1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21 5839308 OTRKSFMHOULFTQ-UHFFFAOYSA-N 307.353 2.572 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)Cc2ccccc2)[C@@H]1C 5128943 YJCSNZMHTPCNTJ-LZWOXQAQSA-N 303.402 2.713 0 1 DFAF COc1cccc2c1nc(N1CCNCC1)n2Cc1ccccc1 13761046 XJFVRGTXVRPNMX-UHFFFAOYSA-N 322.412 2.503 0 1 DFAF CC(=O)Nc1ccccc1O[C@H](C)C(=O)N1C[C@@H](C)C[C@H](C)C1 3363758 CQKUXIHJJBNVMQ-MELADBBJSA-N 318.417 2.917 0 3 DFAF Oc1c(-c2nnc(Cc3ccccc3)[nH]2)ncc2cccnc12 6717757 FRLMOPXJKYHCTA-UHFFFAOYSA-N 303.325 2.711 0 1 DFAF CC=Cc1cc(=O)c([C@@H]2OC(=O)c3cc(O)cc(OC)c32)co1 2356628288 NVHLCBWXUVVGMN-INIZCTEOSA-N 314.293 2.647 0 1 DFAF COc1cc2c3c(c1O)-c1cc4c(cc1C[C@@H]3NCC2)OCO4 14612196 JWDBVEYVPQADLG-LBPRGKRZSA-N 311.337 2.539 0 1 DFAF biogenic c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)n[nH]c2c1 36190420 RADDUEWPZUIFNK-UHFFFAOYSA-N 319.368 2.943 0 1 DFAF CCCN1CNc2c(c(=O)[nH]c(=S)n2CCC(C)(C)C)C1 36380772 UAOZRQADLMRWAC-UHFFFAOYSA-N 310.467 2.937 0 1 DFAF CN(C)c1nc(SCc2ccccc2)nc2[nH]c(=N)sc12 1911584999 YSFXDUJCJNHNPF-UHFFFAOYSA-N 317.443 2.857 0 1 DFAF O=C1O[C@H]2COCC[C@@H]2N1c1ccc(C#Cc2ccccc2)cn1 144599510 BQWBRNVXMLRZND-IRXDYDNUSA-N 320.348 2.596 0 1 DFAF CC1(C)O[C@@H](Cc2cc3ccc(O)cc3oc2=O)C(C)(C)O1 238784226 PTZDDOZABOYXMK-AWEZNQCLSA-N 304.342 2.971 0 1 DFAF COc1ccc2c(c1)n(O)c(-c1cccc(Cl)c1)c(N)[n+]2=O 377842907 CAJQBDNTGCLOSP-UHFFFAOYSA-N 318.740 2.704 0 1 DFAF NC(=O)c1c(NC(O)=C2N=NN=N2)cccc1N1CCCCC1 377811088 TZVYDLLDKPHAHB-UHFFFAOYSA-N 315.337 2.705 0 1 DFAF N#[N+]c1c(-c2ccc(C(=N)N)cc2)[nH]c2cc(C(=N)N)ccc12 377849470 HNOIRPAFBHBTBX-UHFFFAOYSA-N 304.337 2.888 0 1 DFAF CCOC(=O)Cc1ccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587963862 UUALVYIJSXRNHX-YPMHNXCESA-N 314.385 2.826 0 1 DFAF COc1cc2c3c(c1)O[C@](Cn1cccn1)(C(C)C)[C@@H](C2)C3=O 587431671 LPRDVXRTXYGBGA-KBXCAEBGSA-N 312.369 2.734 0 1 DFAF C[C@@H](S/C=C1\NC(=O)c2c(sc3c2CCCC3)N1)C(=O)O 958059121 FUKNKNZVNHUDIN-VSUWBIFXSA-N 324.427 2.787 0 1 DFAF COC(=O)C1(C(=O)OC)CC(C)=C(C)SCCCS1 17251090 VPUNJGUYMDEJTM-UHFFFAOYSA-N 304.433 2.625 0 1 DFAF COc1ccc(C(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1 1772604344 TWERKSKJAMFUBM-UHFFFAOYSA-N 320.304 2.840 0 1 DFAF O[C@@]1(c2ccc(Cl)cc2)c2cc(F)ccc2C2=NCCN21 13760552 UKQMDTQDQAAJCB-INIZCTEOSA-N 302.736 2.748 0 1 DFAF CC(=O)Oc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1 1857618920 QEUQVGFKMXYPPU-UHFFFAOYSA-N 307.305 2.956 0 1 DFAF CC(=O)O[C@H](C)CCC[C@@H]1CCCC=C[C@H](O)[C@@H](C)C(=O)O1 2356470910 HVIXFJUWWGYPPJ-VDERGJSUSA-N 312.406 2.757 0 1 DFAF CN(C)C(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1 4054151 RSXDLOCTCSYQJF-ZFWWWQNUSA-N 300.383 2.928 0 1 DFAF CC(C)(C)[C@@H]1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 101736217 LZEOXRIMCHKIDG-ZNMIVQPWSA-N 305.418 2.946 0 1 DFAF C[C@H]1CCCCN1c1ccc2c(c1Cl)CN1CC(=O)N=C1N2 29205328 GPKIWBPDFPJEBQ-JTQLQIEISA-N 318.808 2.843 0 1 DFAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)C1CCCCCC1 27744899 GWOKPYPGELGLLB-LLVKDONJSA-N 315.435 2.538 0 1 DFAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)cc2)CC1 61907959 GKAUXBZNARNLQN-AWEZNQCLSA-N 305.374 2.501 0 3 DFAF NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccc(F)cc3)cc2)N1 145209024 XNMYVAHJYGQHNB-CVEARBPZSA-N 300.333 2.896 0 1 DFAF O=C(O)[C@H](O)CCCCCCCCCCCCCC(O)O 33820354 IJBFCIWULVHRPT-CQSZACIVSA-N 304.427 2.814 0 1 DFAF COc1ccc(CCNC(=O)Nc2ccc3[nH]ncc3c2)cc1 84635311 KJQBGORTXYGZGC-UHFFFAOYSA-N 310.357 2.936 0 1 DFAF CO[C@H]1Oc2ccccc2-c2c1oc1cc(O)cc(O)c1c2=O 96917856 FEMUUAWKOBNFCK-KRWDZBQOSA-N 312.277 2.909 0 1 DFAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCCCC1 95573923 BMFWLUBVCWJSQR-GFCCVEGCSA-N 315.421 2.782 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCCCO3 587962879 KMPIVAIDEBLQJA-WDEREUQCSA-N 300.358 2.882 0 1 DFAF Cc1ccccc1C(C)(C)c1nc2c(O)nc(S)nc2[nH]1 587955173 LNWNNSQQOIPZKA-UHFFFAOYSA-N 300.387 2.982 0 1 DFAF COc1c(F)ccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1N 587133634 XBVKMRISLZNIER-UHFFFAOYSA-N 319.267 2.797 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4oc(N)nc4c1)[C@@H](C2)C3=O 587433112 NVOQLJDNKMAWKD-APPDUMDISA-N 322.320 2.907 0 1 DFAF O=[S@](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)CC1CC1 586960662 XKKKOBFZCYCIAY-FQEVSTJZSA-N 306.284 2.778 0 1 DFAF Cc1cncc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587043480 RJWONBPBPANEFM-LLVKDONJSA-N 304.419 2.886 0 1 DFAF O=C1[C@H]2[C@@H]3C=C[C@H](CCC3)[C@H]2C(=O)N1CCCCc1ccncc1 169304655 BHPDPZBEKYGROF-XLAORIBOSA-N 324.424 2.992 0 1 DFAF Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1 4903852 XONHKLXBAAAHCO-UHFFFAOYSA-N 317.341 2.808 0 3 DFAF O=C(O)c1cc(-c2ccco2)nc2c1cnn2Cc1ccncc1 8391781 MMOBYDHTCMKZLR-UHFFFAOYSA-N 320.308 2.833 0 1 DFAF CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cc(Cl)cc23)C1=O 28527635 PDLNSNCGIUDDSR-SNVBAGLBSA-N 312.156 2.567 0 1 DFAF FC(F)(F)c1ccccc1-c1nnc(NC2=NCCN2)s1 28009721 UWAFBNLRYMKWDX-UHFFFAOYSA-N 313.308 2.595 0 1 DFAF Nc1ncc(-c2cccc(O)c2)nc1-c1ccc(C(=O)O)cc1 219974791 SMCZWNHNLRIBBG-UHFFFAOYSA-N 307.309 2.797 0 1 DFAF in-vitro CN1CCC(OC(=O)[C@](C)(c2ccccc2)N2CCCC2)CC1 73157279 FWPJONCBQIJIRI-IBGZPJMESA-N 316.445 2.635 0 1 DFAF COc1cc(C(=O)c2c(C)csc2N)cc(OC)c1OC 35929393 IYJHEDQMWWZIDN-UHFFFAOYSA-N 307.371 2.896 0 1 DFAF CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1 14680620 DPSQDOCBOUVEOW-KZNAEPCWSA-N 313.482 2.950 0 1 DFAF biogenic COC(=O)c1cc(CCc2ccc(OC)cc2OC)ccc1O 40980406 OCROLQUDXVCBIY-UHFFFAOYSA-N 316.353 2.981 0 1 DFAF CCCCc1nc2ncnc-2c2nc(Cc3ccccc3)[nH]n12 140072240 PWYFYZLBTUQXPT-UHFFFAOYSA-N 306.373 2.886 0 1 DFAF C[C@H]1[C@H](O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 238756196 MBZWOJPMRBYBGN-RLVGIJBXSA-N 308.418 2.577 0 1 DFAF Cc1ccc(S(N)(=O)=O)cc1-c1cc2c3c(cccc3n1)CC2 587216829 OCYJMLFREGYPCZ-UHFFFAOYSA-N 324.405 2.956 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncn2C)N1 587751778 AOMGWUSCXXFCKT-XLKFXECMSA-N 324.197 2.945 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2c(Br)ccnc2[nH]1 587961225 DMYOUVFJDUONHJ-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(N(C)C)c(C)c1)[C@@H](C2)C3=O 587427862 GQFUFYHSRXSVPG-KSSFIOAISA-N 324.380 2.953 0 1 DFAF N[C@H](N=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587243507 FFVUJEAKZZGNRE-KBOKABMXSA-N 321.340 2.939 0 1 DFAF Cc1c(O)ccc2c1[C@@H](c1cnc3ccoc3c1)N[C@H](C(=O)O)C2 963466706 DRLODTUNBRRYOB-SUMWQHHRSA-N 324.336 2.530 0 1 DFAF O=S1(=O)CC[C@H](NC2c3ccccc3Oc3ccccc32)C1 28236254 BWYGEIQSQHVWPJ-LBPRGKRZSA-N 315.394 2.658 0 1 DFAF CC[C@@H]1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 538949 RPCWQHGQLNTJFW-CVEARBPZSA-N 318.417 2.745 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](O)CC[C@H]12 2356438420 FNICIUSFFWRLFW-ZUXLUPGJSA-N 308.462 2.722 0 1 DFAF CCOC[C@@H]1C(=O)NC(=O)C(CC)=C1Sc1ccccc1 102817756 YOJGOAXHKTYAID-ZDUSSCGKSA-N 305.399 2.752 0 1 DFAF CC(=O)c1scc2[nH]c([S@](=O)Cc3ccc(C)cn3)nc12 100918410 FVWWJIDZVRWKPA-NRFANRHFSA-N 319.411 2.838 0 1 DFAF Nc1n[nH]c(N[C@H]2CCC[C@@H]2O)c1-c1nc2ccccc2s1 114400495 DJDXSJPMGTWXON-WPRPVWTQSA-N 315.402 2.594 0 1 DFAF NCCCCNCCCCNC[C@H]1CCCc2ccccc21 28823677 PGJNUKKJROWFAR-GOSISDBHSA-N 303.494 2.805 0 1 DFAF O=C(NCc1ccc(-c2ccccc2)cc1)c1cc(=O)c(O)co1 35824266 OUGLYRIZWKQCPG-UHFFFAOYSA-N 321.332 2.942 0 1 DFAF Fc1cccc(O[C@H]2CCc3ccc(N4CCNCC4)nc32)c1 45390125 CIKMVPIYQNULFA-INIZCTEOSA-N 313.376 2.697 0 1 DFAF CNc1nc2c(ncn2-c2ccccc2)c(=O)n1-c1ccccc1 40412594 IHNOBUFXIWQSDA-UHFFFAOYSA-N 317.352 2.613 0 1 DFAF Cc1ccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)s1 473135932 WPEJWLQZHLCWQR-UHFFFAOYSA-N 314.414 2.587 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1c([nH]c2ccc(F)cc12)CC3 587369938 RVQMVIWPHGCOOY-UHFFFAOYSA-N 322.299 2.822 0 1 DFAF COc1nccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587057325 PHFLUBVHLUYQNM-NSHDSACASA-N 302.765 2.862 0 1 DFAF CC[C@@H]1OCCC[C@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586909897 FXKKQCYJPPFLSB-RNCFNFMXSA-N 301.346 2.566 0 1 DFAF N[C@@H](Cc1ccccc1Cl)c1nc2nc(Cl)c[nH]c-2n1 587058888 KMZAWGJEOVPVBT-VIFPVBQESA-N 308.172 2.854 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@@H](C)[C@@H]1C 587483627 FZQCUGZRQVIHGZ-YMNVWFMLSA-N 304.342 2.630 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cncnc2[nH]1 587233111 HZLGLJMNGFQXAF-VHSXEESVSA-N 303.366 2.514 0 1 DFAF CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1 13734593 VJNQLNPFELPXCU-UHFFFAOYSA-N 310.426 2.872 0 1 DFAF O=C1[C@@H]2[C@@H]3C=C[C@H](CCC3)[C@H]2C(=O)N1CCCCc1ccncc1 169304657 BHPDPZBEKYGROF-WNRNVDISSA-N 324.424 2.992 0 1 DFAF CN1C[C@H]2c3cc4c(cc3C[C@@H]1c1cc3c(cc12)OCO3)OCO4 1592891 VCIZOTXPSIGTKG-LSDHHAIUSA-N 323.348 2.819 0 1 DFAF N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 53683099 WBRMJWLALJKZJY-JTQLQIEISA-N 322.213 2.711 0 1 DFAF in-vivo CC(C)[C@@H]1c2[nH]cnc2CCN1C(=O)OCc1cccnc1 68199846 BRLXXVFUSZYJNB-OAHLLOKOSA-N 300.362 2.697 0 1 DFAF CCCCNc1nc(=O)c2cnn3c2n1CC=C3c1ccccc1 27517729 NHJBOFOTBDMSEW-UHFFFAOYSA-N 321.384 2.708 0 1 DFAF COc1cc2cc(-c3ccc(O)cc3)c(=O)oc2c(OC)c1O 73168167 QVEXKSVJJGBRKA-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF CC1=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@](C)(C(=O)CCO)[C@H]1C(=O)O 225412522 SFTQDPVLDKOILY-IBHGEBJCSA-N 308.418 2.903 0 1 DFAF C/C=C1\CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 263638564 VTVQHYQGTTVKDE-SKKSZEQZSA-N 310.397 2.730 0 1 DFAF CCn1c(NC(C)C)nc2c(-c3cncnc3)csc2c1=O 299854643 AEXNAJVYRPHQJK-UHFFFAOYSA-N 315.402 2.755 0 1 DFAF O=C(c1cccnc1)N1CCO[C@@H](Cc2ccccc2Cl)C1 299851533 PPILIDMINMPNNX-HNNXBMFYSA-N 316.788 2.819 0 1 DFAF CC(=O)NC(C)(C)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587386830 LMCYYCNHAJXUTH-KRWDZBQOSA-N 304.390 2.606 0 1 DFAF OCCc1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587088990 VPIVREPNJXJAJG-LLVKDONJSA-N 307.344 2.847 0 1 DFAF CSCC(C)(C)[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962924639 LCCHYQYFZQRFCW-HNNXBMFYSA-N 306.475 2.964 0 1 DFAF O=C1N(Cc2ccc(Oc3ccccc3)cc2)CCS1(=O)=O 12341141 FNQKIQZMGVKJIP-UHFFFAOYSA-N 317.366 2.829 0 1 DFAF C[C@@H](NC1=NS(=O)(=O)c2cc(Cl)ccc2N1)C(C)(C)C 13604139 CHQCUCBETBYQQT-MRVPVSSYSA-N 315.826 2.834 0 1 DFAF Cc1noc(NS(=O)(=O)c2cccc3c(N)cccc23)c1C 16702 ZROYYHDKAAJDKF-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF C[C@@H]1NC(NC[C@H]2COc3ccccc3O2)=Nc2ccccc21 29131002 SPAQCQRKVLKZDS-STQMWFEESA-N 309.369 2.768 0 1 DFAF Cc1ccccc1Cn1cc(Nc2ccccc2)c(=O)[nH]c1=O 64559713 JHSNFRAGBJZPBX-UHFFFAOYSA-N 307.353 2.637 0 1 DFAF CC(C)OC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12 72177401 LXJKRLCPLRSQMZ-UHFFFAOYSA-N 323.352 2.872 0 1 DFAF COC(=O)c1nc(-c2ccsc2)n(-c2ccc(F)cc2)n1 72179797 RLXXMRVGUBLPOA-UHFFFAOYSA-N 303.318 2.922 0 1 DFAF O=C1[C@H]2CCCN2[C@H](c2cccc(F)c2)N1c1nccs1 49669399 LETNNWFVJOZFJG-OLZOCXBDSA-N 303.362 2.792 0 1 DFAF CN(C)c1ccc(C(=O)SNC(=O)c2ccccc2)cc1 149900770 USIHZTWKVFCEBM-UHFFFAOYSA-N 300.383 2.971 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 253634716 UQARHYGLZSIVTP-SJDZLNHWSA-N 301.361 2.865 0 1 DFAF CCOC(=O)CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443513 VOJUFUACUKILFJ-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587784793 JITJOLBCASWKBF-SSDOTTSWSA-N 312.272 2.626 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](/C(=C/N(C)C)OC)CC2=O 587469234 LPMFISWBZHCSEG-HEUOVEHFSA-N 305.374 2.728 0 1 DFAF CS(=O)(=O)c1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 586926878 QZBIUXWZSYYLOY-UHFFFAOYSA-N 307.762 2.682 0 1 DFAF CCn1cc(Br)c(Cc2nc3cncc(C)c3[nH]2)n1 586999700 FQGWRETVKHAXQB-UHFFFAOYSA-N 320.194 2.836 0 1 DFAF C[C@]1(C[C@@H]2CCC(=O)N2)c2c(F)cccc2C[C@@H]2CCCN21 963113648 ZAQONKBTEHAGMK-DEYYWGMASA-N 302.393 2.730 0 1 DFAF COC(=O)c1ccc(N)c([C@@H]2NCCc3ccc(F)c(C)c32)c1 962088922 HBPPWTKAQLMLQR-KRWDZBQOSA-N 314.360 2.738 0 1 DFAF COc1ccc(C2=NC[C@H](C)n3c2c2ccccc2[n+]3[O-])cc1 206061294 MZDPGDPIIQJILD-LBPRGKRZSA-N 307.353 2.695 0 3 DFAF COC(=O)C1(C(=O)OC)C/C(C)=C(/C)SCCCS1 5566200 VPUNJGUYMDEJTM-KTKRTIGZSA-N 304.433 2.625 0 1 DFAF O=C1CCc2cc(-n3cnnc3)ccc2N1Cc1ccccc1 103244179 XAJZGPRXNPFFAI-UHFFFAOYSA-N 304.353 2.747 0 1 DFAF Cn1c(N2[C@H]3CCC[C@H]2CC3)nc(-c2ccncc2F)cc1=O 114418175 DRDUOZDGVYODEI-RYUDHWBXSA-N 314.364 2.503 0 1 DFAF CCN(CC)C(=O)c1[nH]cnc1C(=O)O[C@@H](C)c1ccccc1 61958681 XNASECMVOPSZQD-LBPRGKRZSA-N 315.373 2.810 0 3 DFAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(OC(F)F)cc1 61906854 VXDYCFWWZCDBNP-HNNXBMFYSA-N 312.316 2.628 0 3 DFAF COC(=O)c1c(O)c2c(-c3ccccc3)csc2[nH]c1=O 28819383 JDEBWTWLQHWQSI-UHFFFAOYSA-N 301.323 2.749 0 1 DFAF COCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1 73314616 KFUQNOCLLLYIKY-UHFFFAOYSA-N 303.753 2.976 0 1 DFAF c1c2c(cc3c1OCO3)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 39291518 DEXCWVBNPJKCOQ-OAHLLOKOSA-N 323.348 2.800 0 1 DFAF CNc1cc2c(N(C)C3Cc4ccccc4C3)ncnc2cn1 40408520 BMOFSKQJIBZZKW-UHFFFAOYSA-N 305.385 2.670 0 1 DFAF CNc1nc(N2C[C@H](C)N(C)[C@H](C)C2)nc2ccc(Cl)cc12 40393309 PAFOHHVKHIPRIQ-PHIMTYICSA-N 319.840 2.854 0 1 DFAF O=[S@](/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 45245845 PQIYBOGKAOTRJE-CQQBXOTJSA-N 320.757 2.893 0 1 DFAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NCCCOC(C)C 82203422 DTTYGZLNGJYWSU-HUUCEWRRSA-N 322.453 2.626 0 1 DFAF O=C(N[C@@H]1COc2ncccc21)[C@H]1Cc2ccc(Cl)cc2C1 144943300 JZRNRYBIEPTAQX-SWLSCSKDSA-N 314.772 2.700 0 1 DFAF C[C@@H]1CC[C@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)[C@H]1C(=O)O 238738204 JLXAODOFGNQHBT-MPVLBZKJSA-N 322.445 2.838 0 1 DFAF Cc1ccc(F)c(CC(=O)N[C@H]2COc3ncccc32)c1Cl 146559428 UFKIIAFOMDYKOS-ZDUSSCGKSA-N 320.751 2.975 0 1 DFAF COc1cc2c(cc1OC)C(=O)[C@@H](C(=O)Nc1ccccc1)C2 473172543 XIZNPCOANDHZGE-AWEZNQCLSA-N 311.337 2.698 0 1 DFAF NC(=O)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1 586880292 PEDWPXXEKIYYJL-VURMDHGXSA-N 307.309 2.530 0 1 DFAF Cc1ccc(CCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1N 587250167 JJNWNWPJETZUIK-QGZVFWFLSA-N 309.373 2.962 0 1 DFAF Nc1cc(-c2nc3c(F)cnc(Cl)c3[nH]2)ccc1CC(=O)O 587250188 PXCRTBZQXKWLAV-UHFFFAOYSA-N 320.711 2.627 0 1 DFAF Nc1ccnc2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc12 587081012 JPSBWCQRUQWLGM-UHFFFAOYSA-N 315.764 2.794 0 1 DFAF CC[C@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887691 HGGSIDLRSRLKSO-IAQYHMDHSA-N 307.419 2.717 0 1 DFAF CCc1cc(O)nc(SCc2nc3cccc(O)c3[nH]2)n1 586966286 DPEPOBVEENSPQZ-UHFFFAOYSA-N 302.359 2.619 0 1 DFAF CCCC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444049 RMKXCLYOCIHGDX-FZKQIMNGSA-N 318.369 2.935 0 1 DFAF COc1ccc(OC)c(-c2nc3nc(Cl)c[nH]c-3n2)c1OC 587789758 APKVUEYOURNURN-UHFFFAOYSA-N 320.736 2.651 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccn(C)n2)N1 587764187 OTWYTJRQMVPNJU-CLAHSXSESA-N 324.197 2.945 0 1 DFAF CCC[C@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491163 PRTQYOTYGHJVSK-LURJTMIESA-N 307.828 2.650 0 1 DFAF CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1 13521867 UJQGJJURAWVPHK-UHFFFAOYSA-N 302.359 2.695 0 1 DFAF CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12 3896479 FOVDXYCZMKFQPM-UHFFFAOYSA-N 314.320 2.510 0 3 DFAF CC1=C[C@@H]2C[C@H](C)C[C@@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 6031516 SFTQDPVLDKOILY-OJABVWDUSA-N 308.418 2.903 0 1 DFAF endogenous,in-man CC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1NCC(C)C 101439876 TTZFVECSIIMGIO-MFKMUULPSA-N 300.324 2.679 0 1 DFAF CC(C)NC[C@H](O)COc1cccc2c1[C@]1(O)CCCCC[C@H]21 27891037 UGHUCCDBYPSHON-GMBSWORKSA-N 319.445 2.673 0 1 DFAF CCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242186 VMVCKKNFEIDAEX-BETUJISGSA-N 313.405 2.686 0 1 DFAF O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(C(F)(F)F)cc2)N1 27982395 IZXGSGIUEANBRF-OAHLLOKOSA-N 320.270 2.788 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1cccnc1SC 2356851684 QINOZAOVSQJDTE-RDBSUJKOSA-N 319.474 2.654 0 1 DFAF O=C(COC(=O)c1cc2ccc(O)cc2oc1=O)c1ccccc1 40973854 AODWFLFRCWUGJO-UHFFFAOYSA-N 324.288 2.538 0 1 DFAF O[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2Cc2ccncc21 14612578 BBDKBEJVWCSVSN-ROUUACIJSA-N 305.381 2.752 0 1 DFAF biogenic O=C(c1coc(-c2ccc3ccccc3c2)n1)N1CCNCC1 82086354 HYNWNAKHMGOVIB-UHFFFAOYSA-N 307.353 2.540 0 1 DFAF Cc1cnc(N2CCCC2)nc1NCc1ccc2c(c1)OCO2 82202424 ILTRSOQXLOOZKA-UHFFFAOYSA-N 312.373 2.726 0 1 DFAF COC(=O)CCc1nc(C(=O)OC)cc2c1[nH]c1ccccc12 238762328 VHSAKLVCJZOGTM-UHFFFAOYSA-N 312.325 2.608 0 1 DFAF O=C1N(c2ccccc2)c2nc[nH]c(=O)c2[C@H]2CCCCCN12 96935400 PTZQSCBKGJOMSB-CYBMUJFWSA-N 310.357 2.959 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)CCCO4)[C@@H](C2)C3=O 587434865 AECHZBIUZCMEEX-KBXCAEBGSA-N 323.348 2.904 0 1 DFAF Cn1cc(C(=O)c2c(-c3cnn(C)c3)[nH]c3cc(F)ccc23)cn1 587635188 DZARMRAWRPWMHI-UHFFFAOYSA-N 323.331 2.672 0 1 DFAF OCCc1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587031821 MNZAISWILLYROY-UHFFFAOYSA-N 300.383 2.899 0 1 DFAF COc1ccc(-c2nc3cnc(Cl)[nH]c-3n2)c(OC)c1C 587787541 LEOXIHGPOMVPRB-UHFFFAOYSA-N 304.737 2.951 0 1 DFAF O=C(N1C[C@H]2C[C@H](C1)c1cc3nccnc3cc12)C(F)(F)F 100054238 XDLHBWIAJAKYKF-RKDXNWHRSA-N 307.275 2.605 0 1 DFAF COc1ccc(N2C(=O)[C@@H](OC)[C@H]2c2ccc(F)cc2)cc1 1772643536 CVFYTLQVTJTOAT-CVEARBPZSA-N 301.317 2.937 0 1 DFAF N=C(NCCCCN1CCCC1)NCc1ccc(Cl)cc1 13809072 SSNHFYZOWVQRNS-UHFFFAOYSA-N 308.857 2.830 0 1 DFAF Fc1ccc(-n2cc(-c3ccc([C@@H]4CNCCO4)cc3)nn2)cc1 205120205 RWUOAMGBYFXZNG-SFHVURJKSA-N 324.359 2.734 0 1 DFAF COC(=O)c1cc2cc(NCc3ccc4nc[nH]c4c3)cnc2[nH]1 205521610 LPALEHGSOYDTQA-UHFFFAOYSA-N 321.340 2.838 0 1 DFAF Fc1ccc(CN2CCOC[C@@H](Oc3cccnc3)C2)cc1 2356342366 RFGMMCDVGZEHCB-KRWDZBQOSA-N 302.349 2.501 0 1 DFAF O=C(NCc1nc2ccsc2c(=O)o1)OCc1ccccc1 3633124 OCTCZVYZGXHKCP-UHFFFAOYSA-N 316.338 2.676 0 1 DFAF CC[S@@](=O)CCn1c(=N)sc2cc(C(F)(F)F)ccc21 100850088 XFDFSSKHMPPDFR-FQEVSTJZSA-N 322.377 2.970 0 1 DFAF O=C(O)[C@@H]1C[C@@]23C=CCN4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356491580 LUAUXSOIIMAYIM-ZQOVORKSSA-N 322.408 2.618 0 1 DFAF Cc1nc(C)c(C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)s1 2356763184 AFDYTUHNTUNAHE-KBPBESRZSA-N 307.463 2.754 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)CCc2ccccc2)C1 61930013 TXUDSVQLDIVCBT-SFHVURJKSA-N 303.402 2.811 0 3 DFAF Cc1c(CN2CCN(C)[C@H](CCO)C2)[nH]c2c(Cl)cccc12 36379388 AHQUTTINFQGEFA-CYBMUJFWSA-N 321.852 2.628 0 3 DFAF CCCCc1nc2nc(N(CCC)CCOC)ccc2[nH]c1=O 82231353 WCOLEMJNNOYZNX-UHFFFAOYSA-N 318.421 2.524 0 1 DFAF CCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1 653803758 WCSVZRVOQVRBKS-UHFFFAOYSA-N 314.433 2.672 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnn2C)N1 587760927 RCGXGXXNJPWDHJ-CLAHSXSESA-N 324.197 2.945 0 1 DFAF O[C@@H]1C[C@@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)c2ccccc21 586903232 OOKKIPGWUCRBND-MWLCHTKSSA-N 320.274 2.892 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCOc4cc(O)ccc41)[C@@H](C2)C3=O 587454566 ULOWPSLDFDYELK-LIRRHRJNSA-N 324.332 2.826 0 1 DFAF COc1ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2n1 587163407 QJOJCSJZQGZGCE-UHFFFAOYSA-N 314.320 2.677 0 1 DFAF O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(CCO)cc2[nH]1 586908555 RWLAAESFKATLKY-GFCCVEGCSA-N 310.353 2.679 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587962588 GWVOEZXBYBYXDN-SSDOTTSWSA-N 312.272 2.928 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cnc1N)O2 587379871 LOAOREXPBYWXKD-ZDUSSCGKSA-N 303.749 2.914 0 1 DFAF CN1C[C@H](COC(=O)C2CC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 13793923 FENFMNWXCOWGNY-KZULUSFZSA-N 322.408 2.991 0 1 DFAF CN(CCC(=O)N1CCCC1)c1nc2cc(Cl)ccc2o1 1857552679 HKDFOGXNXOWITL-UHFFFAOYSA-N 307.781 2.930 0 1 DFAF O[C@](c1ccccc1)(c1nccs1)[C@H]1CC2CCN1CC2 29544125 VXUWOAJPTAZZDD-WBVHZDCISA-N 300.427 2.863 0 1 DFAF O=C(N[C@H]1CO[C@@H](/C=C/c2ccccc2)OC1)c1ccccc1 101099732 VLJJNYMWPICDPY-MQASROKSSA-N 309.365 2.871 0 1 DFAF CC(=O)N[C@@](C)(c1ccccc1)c1nc(-c2cncnc2)cs1 61897108 MXYAGNYZDPFBLG-KRWDZBQOSA-N 324.409 3.000 0 3 DFAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cccc(F)c1 103884189 IBJHTOQXRGUDLG-NXXVSJRMSA-N 302.309 2.919 0 1 DFAF COc1c(O)ccc2c1O[C@@H]1c3ccc4c(c3OC[C@@H]21)OCO4 2356558605 GEVZGZXYEIXYOS-GXFFZTMASA-N 314.293 2.739 0 1 DFAF CCC/C=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N1CCCC1 29416271 OCAVGNIQTLKFDQ-OPYUBCESSA-N 304.434 2.902 0 1 DFAF C[C@@H]1NS(=O)(=O)c2ccc(F)cc2O[C@@H]1c1ccccc1 72137706 CYAUPLAYPGVRLG-BONVTDFDSA-N 307.346 2.626 0 3 DFAF Cc1cc(-c2ccc(=O)n(C)c2)cc2cn(C3CCNCC3)nc12 1911575006 OMBNJGVWAWYWRQ-UHFFFAOYSA-N 322.412 2.635 0 1 DFAF COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@H]1N(CC3)C2 238785294 IFGLXSNEVZPIMD-FSPWUOQZSA-N 303.402 2.728 0 1 DFAF CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc2c(c1)OCO2 617980970 WXPNNLVDZPUYMB-MNWMYKRDSA-N 320.370 2.612 0 1 DFAF O=C(c1ccoc1)c1cc2c(Nc3ccncc3)ncnn2c1 299832586 PXDLRQSNBSKIRW-UHFFFAOYSA-N 305.297 2.692 0 1 DFAF O=C(c1ccco1)N1C[C@@H]2[C@H](CCCN2Cc2ccoc2)C1 299842104 DCURVGUAFJATRT-HUUCEWRRSA-N 300.358 2.609 0 1 DFAF Fc1ccc(S)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587143143 XTRCAVUOZJXSEX-UHFFFAOYSA-N 312.333 2.633 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc([C@@H](C)O)s1)[C@@H](C2)C3=O 587448770 CFQWODCHNRIBPH-OHVCQCOFSA-N 317.366 2.694 0 1 DFAF Nc1ccnc2[nH]c(-c3ccc(C(F)(F)F)cc3C(=O)O)nc12 587108984 KJIGLMWTTCFVCL-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF COc1cc(C)c(N)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587249050 HUQSGDSJAONYTJ-UHFFFAOYSA-N 315.304 2.966 0 1 DFAF Nc1cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2cc1N 587057642 QGYLMMXZSLJORZ-JTQLQIEISA-N 301.781 2.623 0 1 DFAF CCn1ncc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1F 963642645 ZBGJVNGLWXEWTH-QFYYESIMSA-N 319.380 2.683 0 1 DFAF O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1 14945990 RSOMSYHDLLNJGQ-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF O=C(Nc1cccnc1)C1=C(O)CCn2c1nc1ccccc12 52604787 VFSOHDUOFSENHF-UHFFFAOYSA-N 306.325 2.743 0 1 DFAF COc1ccccc1CNC(=O)c1ccc2c(C)nccc2n1 29246454 YWZFVCJQFDYCRR-UHFFFAOYSA-N 307.353 2.877 0 1 DFAF CN(C)CC[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 58575690 PVTZQLSVJXEDHJ-LBPRGKRZSA-N 300.193 2.521 0 1 DFAF COc1cc2c(cc1O)[C@H]1COc3cc(OC)c(O)cc3[C@H]1O2 14763350 RIVCVLWKSXZCKZ-BMLIUANNSA-N 316.309 2.725 0 1 DFAF biogenic COc1ccc([C@H]2CC(OCC(C)C)=CC(=O)N2)cc1OC 40410756 IZARXVBSWKGLKW-CQSZACIVSA-N 305.374 2.821 0 1 DFAF O=C(CC(=O)c1nnc[nH]1)c1cccc(OCc2ccccc2)c1 96915896 AIQWEZDFOYFBEI-UHFFFAOYSA-N 321.336 2.839 0 1 DFAF COc1ccc(/C=C2/C(=O)Nc3ccccc3C(=O)N2C)cc1 263620768 MWFWGXGLRBDFOQ-WJDWOHSUSA-N 308.337 2.760 0 1 DFAF in-vitro Cc1ccnc2nc(-c3cccnc3SCC(=O)O)[nH]c12 586967958 HVQVGIKWXUINRS-UHFFFAOYSA-N 300.343 2.505 0 1 DFAF Cc1c(-c2nc3c[nH]c(=N)[nH]c-3n2)cc(-c2ccc(F)cc2)n1C 587166194 PCCAQJAWLSEOPW-UHFFFAOYSA-N 322.347 2.837 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc4c(cc3[nH]1)OCCO4)C2 586885341 LZCLMNPWEZDCON-SRVKXCTJSA-N 310.353 2.973 0 1 DFAF O=C(Nc1ccccc1Cl)c1nc2ncnc(Cl)c2[nH]1 587060205 FQFXETLYZRABQS-UHFFFAOYSA-N 308.128 2.912 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)cnc2[nH]1 587094279 OPOXHLRCNFIDOJ-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)nc1N)[C@@H](C2)C3=O 587421787 NCTOOEIPBPXDRJ-BONVTDFDSA-N 316.744 2.815 0 1 DFAF COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@H](C2)NCC3 13412159 JITROYLGDNWPGM-LBPRGKRZSA-N 313.353 2.945 0 1 DFAF biogenic CCN(CC)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C 13605105 OSPTZMBDYKZRKQ-AEFFLSMTSA-N 317.433 2.896 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@@H]4[C@](C)(CO)CC[C@]4(C)C[C@]132 2356323543 CKUSNMUHQVDMMP-SOWCFKSWSA-N 322.489 2.969 0 1 DFAF C/C(=C\c1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1 103271124 SFASXUAQUCCYBY-SDNWHVSQSA-N 308.385 2.974 0 1 DFAF CCc1nnc2n1N=C(c1ccc(Cl)cc1)[C@H](OC)S2 103174333 CWWKFSQHCFOJEZ-GFCCVEGCSA-N 308.794 2.825 0 1 DFAF COc1ccc([C@@H]2C[C@H](c3ccc(O)cc3)NN2C(C)=O)cc1 28122372 VXZONNFKCWGVRK-MSOLQXFVSA-N 312.369 2.940 0 1 DFAF COc1cc2c(=O)cc(-c3ccc(O)cc3)n(C)c2cc1OC 66101899 UUMFOOBKVQQQDO-UHFFFAOYSA-N 311.337 2.928 0 1 DFAF CCCC[C@@H](O)C=C(C)C=CC=CC(=O)NCCCC(=O)O 2356836725 LCXMUJQLUHIPSE-OAHLLOKOSA-N 309.406 2.577 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(CCC(=O)c2ccccc2)C1 61908157 HCWYKRWXOOGPMC-LJQANCHMSA-N 316.445 2.888 0 3 DFAF CC(C)n1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2 66099543 CKWOZHIVNRGMQI-KRWDZBQOSA-N 324.428 2.667 0 1 DFAF O=C(C1CCC1)N1CCCC[C@H]1c1nc(-c2ccccn2)no1 71340726 YOFDQPGVWBYGBN-AWEZNQCLSA-N 312.373 2.985 0 1 DFAF CC(C)n1nnnc1[C@H]1c2ccccc2C(=O)N1Cc1ccco1 199224591 SLKJZQZXLBBUFA-OAHLLOKOSA-N 323.356 2.592 0 3 DFAF CN1CCc2cc3c(cc2[C@H](c2ccccc2)C1)NC(=O)CO3 299836333 YSGKLWGOMLHFLD-INIZCTEOSA-N 308.381 2.637 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cccc(C)c21 587402475 YBCBKYJJPYDYNX-SFHVURJKSA-N 308.337 2.698 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(F)c2[nH]1 587232427 XAFWWSVLOHYSKA-VXGBXAGGSA-N 319.380 2.738 0 1 DFAF CCN(CC)CCc1c(C)[nH]c2ccc(S(C)(=O)=O)cc12 587651006 YSMOPEFHXYUTLO-UHFFFAOYSA-N 308.447 2.764 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(Br)cs3)nc2n1 587563653 VDDGVUDNHXDTAS-UHFFFAOYSA-N 324.159 2.927 0 1 DFAF Oc1ccc(-c2cccc(-c3nc4c(O)nc(O)nc4[nH]3)c2)cc1 586898978 UUDHLWVWVWIMGP-UHFFFAOYSA-N 320.308 2.804 0 1 DFAF OCc1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 586895194 UDBWVZPHVFOWIH-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1C1CC1 587391537 NGCUGRWLICWAJC-GOSISDBHSA-N 312.369 2.580 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)nn1)[C@@H](C2)C3=O 587420573 LCYDUDMABPYDPK-BJOHPYRUSA-N 302.717 2.627 0 1 DFAF CCOC(=O)[C@@]1(CC(=O)CC)NCCc2cc(Cl)ccc21 963376911 AYIIWSMLDQIHAZ-INIZCTEOSA-N 309.793 2.613 0 1 DFAF CCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 214824593 NMBXOBPJWHSZCO-UHFFFAOYSA-N 315.417 2.705 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@H]12 2356358912 ZRFNHBGRLCSQDP-XYLZBAIXSA-N 316.397 2.561 0 1 DFAF Cc1cccc([C@@H](C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1 100081567 TURNIBWUQGWPMB-GFCCVEGCSA-N 307.353 2.903 0 1 DFAF CN1[C@H]2CC[C@H]1CC(NC(=O)c1cccc3c1CC(C)(C)O3)C2 100870234 ZNUJVXOGMPLXNC-KBPBESRZSA-N 314.429 2.755 0 1 DFAF COc1cc(O)c2c(c1C)O[C@](O)(c1ccccc1)CC2=O 14652532 GTJNJTZVMPKMRD-KRWDZBQOSA-N 300.310 2.520 0 1 DFAF biogenic CCOC(=O)N1N=C(c2ccccc2)NN=C1c1ccccc1 71257157 QEULJFPYDAGMJL-UHFFFAOYSA-N 308.341 2.772 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2cccc3[nH]ccc23)cn1 49111232 HKBXSDZHLWXIDN-KBPBESRZSA-N 305.385 2.518 0 1 DFAF COc1ccc(-c2cc(OC)cc(N3CCOCC3)n2)cc1 40762919 WCWLNHHFNWSOFP-UHFFFAOYSA-N 300.358 2.602 0 1 DFAF C/C=C1/[C@@H]2CCN3CC[C@@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 95884349 BJAFGFIFFFKGKA-VHYXBIGDSA-N 322.408 2.831 0 1 DFAF Nc1ccccc1-c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 587250034 FUJCHEWGFCOCHG-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(Cc1ccc(F)cc1)O2 587386555 ZRLDPGRFMUEHPG-GOSISDBHSA-N 315.344 2.655 0 1 DFAF COc1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587652402 RGRNNYQOVYHSTH-UHFFFAOYSA-N 314.728 2.747 0 1 DFAF COC(=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1 587148805 AAXAOVCAZOSKIS-AWEZNQCLSA-N 317.295 2.676 0 1 DFAF COC(=O)c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2n1 587177926 HFIHFIUDZMIYPD-UHFFFAOYSA-N 306.684 2.599 0 1 DFAF C[C@@H](c1nc2ccc([C@@H](N)N=O)cc2[nH]1)n1cc(Cl)cn1 587079093 GZHPRHHNZGICBL-MADCSZMMSA-N 304.741 2.746 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cccc(O)c3[nH]1)C2 587246294 FVGBFIMDPXVEAO-SFHVURJKSA-N 309.369 2.620 0 1 DFAF CCCc1sc(N)nc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587012594 CVOLOWVWPFKHKC-UHFFFAOYSA-N 320.349 3.058 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@H]4[C@@H]5C[C@@H]6[C@@H]7C[C@@H]([C@@H]4[C@@H]75)[C@@H]61)[C@@H](C2)C3=O 587446892 HOGGFSGFIJSKKX-CETUNXOFSA-N 320.388 2.959 0 1 DFAF O=C(O)c1cccnc1SCc1nc2cc(Cl)ncc2[nH]1 586967269 SNAVHIKBBUMEBN-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF CNc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1N 587432289 KDIOQMWBDAFPNQ-YJYMSZOUSA-N 324.380 2.982 0 1 DFAF Cc1cccc(OCc2nc3c(O)nc(S)nc3[nH]2)c1C 587563738 IGPHNPHWGNTOCV-UHFFFAOYSA-N 302.359 2.543 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1coc(C)n1 963611216 QMBIRCRIUMDMKW-QGHHPUGFSA-N 302.374 2.798 0 1 DFAF COc1cccc(OCC(O)COc2cccc(OC)c2)c1 196355999 XCSSUUSOGMTREM-UHFFFAOYSA-N 304.342 2.523 0 1 DFAF biogenic COc1cc(O)cc(-c2cc(O)cc(OC)c2OC)c1OC 1772604148 IUCRVOMWFOCGSL-UHFFFAOYSA-N 306.314 2.799 0 1 DFAF CCOC(=O)[C@@H]1C[C@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318764 HPGHVUOIKNGHSU-UONOGXRCSA-N 321.417 2.611 0 1 DFAF Cn1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1=O 1629215 ZLIDGOQBQNBBKL-UHFFFAOYSA-N 317.344 2.847 0 1 DFAF CC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F 4268477 QNCGHYCNQZHMNV-UHFFFAOYSA-N 324.306 2.710 0 1 DFAF CCC(CC)C(=O)Nc1c2c(nn1C(C)(C)C)C[S@](=O)C2 8553339 AVVVCGBJNLZVPJ-NRFANRHFSA-N 311.451 2.775 0 1 DFAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)Nc1ccccc1)c(C)n2O 59718487 LBGHUMAGZYTMTJ-UHFFFAOYSA-O 324.360 2.971 0 1 DFAF CCC(C)(C)n1nnnc1[C@@H](c1ccccn1)N1CCCCC1 59785209 JPKYVWIOAUHMDB-OAHLLOKOSA-N 314.437 2.789 0 3 DFAF COC(=O)NC1=N[C@@H](c2cccc(Cl)c2Cl)CN1C 27712937 SNHFAUVJBVARIJ-SECBINFHSA-N 302.161 2.692 0 1 DFAF COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1C=O 103188275 AYDFNNGMLSGMFJ-UHFFFAOYSA-N 312.277 2.692 0 1 DFAF Cc1cc(C2CCCCC2)nnc1NCCN1CCOCC1 27619913 QBTWKSLNIAGPIF-UHFFFAOYSA-N 304.438 2.577 0 1 DFAF CCN1CCC[C@H](OC(=O)c2cc(Cl)c(N)cc2OC)C1 29224342 PBEXDFKDVPUPAQ-JTQLQIEISA-N 312.797 2.572 0 1 DFAF C[C@H](C(=O)N(C)C[C@@H]1CCCN2CCCC[C@H]12)n1cccc1 2356760899 SMWTTYQTRTXJNP-IXDOHACOSA-N 303.450 2.772 0 1 DFAF Cc1cc(N2C(=O)[C@@H]3CCCN3[C@@H]2c2ccc(F)cc2)no1 227346217 GEORGDCCIGXKRE-ZFWWWQNUSA-N 301.321 2.632 0 1 DFAF COc1ccc(-c2nc(N)c3cc(OC)c(OC)cc3n2)cc1 82157808 ATGVSXQGABWGGW-UHFFFAOYSA-N 311.341 2.905 0 1 DFAF C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(Cl)c3)[C@@H]21 40863150 RTCNGBCVMDIFBX-HNNXBMFYSA-N 312.760 2.892 0 1 DFAF COc1cc(-c2oc3cccc(O)c3c(=O)c2O)ccc1O 146538616 JOZRPWDDYQOJBE-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)[C@@H]1O2 473088008 HHGQVMIUKNLIBS-SFHVURJKSA-N 305.337 2.840 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2c(Br)ccnc2[nH]1 587961223 DMYOUVFJDUONHJ-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF COC(=O)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445118 XBQCZEQHBCYKIC-KUHUBIRLSA-N 324.332 2.511 0 1 DFAF Cc1cc2c(cc1O)[C@@](C)(CCOCC(C)C)N[C@H](C(=O)O)C2 963487821 DQJUKVWYIWEJMA-MAUKXSAKSA-N 321.417 2.577 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](C(=O)O)C[C@@H]2O 13518476 ITPOYLVPPDFCEF-FTGINLBMSA-N 316.397 2.920 0 1 DFAF Cc1n[nH]c2c1[C@H](c1cccc(Br)c1)CC(=O)N2 205755 LXPSIJYNDXFGKA-JTQLQIEISA-N 306.163 2.955 0 1 DFAF COc1ccccc1-c1nccc(NCc2cnc(C)cn2)n1 4268070 IZURBZZRCIOEHE-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CNCCO 6069626 GEUFHXIJTOGPOA-UHFFFAOYSA-N 301.342 2.546 0 1 DFAF CCN1C(=S)N(c2cc(Cl)ccc2Cl)C(=O)[C@H]1OC 27747616 KLRCCULICXEAKN-LLVKDONJSA-N 319.213 2.919 0 1 DFAF CN[C@@H]1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 26149399 OQQRUPCBZDSHGG-HNNXBMFYSA-N 301.777 2.659 0 1 DFAF O=C(Nc1cnccn1)Nc1ccnc2c(F)cc(F)cc12 63540317 KGCRKAITGGKXHI-UHFFFAOYSA-N 301.256 2.947 0 1 DFAF c1c2c(cc3c1OCO3)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1)OCO4 27847933 QFWIRSVIYQGEPI-KBPBESRZSA-N 309.321 2.628 0 1 DFAF biogenic,in-vitro CC(C)C=C1NC(=O)[C@H](C(C)C)n2c1nc1ccccc1c2=O 2356579144 RBFIISQAYNLQQY-HNNXBMFYSA-N 311.385 2.720 0 1 DFAF COC[C@H](C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 144287898 KPTCSPNLFCRABU-NSHDSACASA-N 300.358 2.997 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)[C@H](C)CC 257442235 IBZYPBGPOGJMBF-ANQBZYETSA-N 323.433 2.944 0 1 DFAF endogenous,in-man COCCN=c1sc2c(C)c(O)c3ccccc3c2n1C 377814337 GUBXXIXLXDQEDW-UHFFFAOYSA-N 302.399 2.954 0 1 DFAF COc1nccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071180 XCYYROILWWYXCK-LLVKDONJSA-N 316.792 2.905 0 1 DFAF Cc1ccc(C)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12 587142352 WMLVZTJDPUKQGF-UHFFFAOYSA-N 319.361 2.633 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586900859 DZCWLGRCRPTXIL-CJNGLKHVSA-N 308.337 2.919 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CCCNC1=O)CC2=O 587479457 CBHGXLMYTIAIHX-FZKQIMNGSA-N 317.385 2.595 0 1 DFAF CC(C)(SCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)O 586959321 LRDXCGKQBXWBJL-UHFFFAOYSA-N 303.746 2.847 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3cncc(C)c3[nH]1)C2 587247620 VCSHVGRONKMWDB-GOSISDBHSA-N 308.385 2.618 0 1 DFAF COC(=O)[C@@H]1[C@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397639 AETPEJIXXSXYEU-OVWKYPIYSA-N 303.358 2.500 0 1 DFAF O=[S@](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)CC1CC1 586960607 WNUXIHVFIHHWDV-NRFANRHFSA-N 314.313 2.543 0 1 DFAF Clc1cc(Br)c2[nH]c(CC3OCCO3)nc2c1 586906850 ARNAJNGZSXAULU-UHFFFAOYSA-N 317.570 2.894 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1nccnc1C 963634661 LESOLEBSDFOVKH-VOJFVSQTSA-N 313.401 2.600 0 1 DFAF CC[C@]1(COC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760462 FALNRGCXQAIGNM-TZMCWYRMSA-N 301.308 2.584 0 1 DFAF O=C(O)[C@@]1(c2ccco2)c2c(F)cccc2C[C@H]2CCCN21 963099544 HXZCYIGETAAIIS-SJKOYZFVSA-N 301.317 2.767 0 1 DFAF c1ccc2c3c([nH]c2c1)C[C@]1(C3)NCCc2nc3ccccn3c21 962991734 FDQHZMJYMKYHHY-FQEVSTJZSA-N 314.392 2.955 0 1 DFAF C[C@H](C(=O)COc1ccc(-c2ccccc2)cc1)n1cnnn1 1772642734 QFXDUDWYSPMKQD-CYBMUJFWSA-N 308.341 2.549 0 1 DFAF COc1ccc([C@H]2c3c(noc3C)C[C@](C)(O)[C@H]2C(C)=O)cc1 13138549 GLADHIRRYCIFRN-BZSNNMDCSA-N 315.369 2.636 0 1 DFAF CCC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 13834833 CDISWMIAALSMLV-FSDCSDTHSA-N 301.386 2.674 0 1 DFAF Nc1nc2[nH]cc(CNc3cc(Cl)cc(Cl)c3)c2c(=O)[nH]1 13863051 BXABQMLCAOIJKE-UHFFFAOYSA-N 324.171 2.752 0 1 DFAF CSc1nn2cc(-c3nc4c(N)cccc4o3)nc2s1 205904964 OUHLIKNUGLDDEP-UHFFFAOYSA-N 303.372 2.903 0 1 DFAF COc1cccc(OC)c1CCNC(=S)Nc1nccs1 13744869 OBGZKGVRMQHLEJ-UHFFFAOYSA-N 323.443 2.689 0 1 DFAF CCOC(=O)CCCN1N=C2c3ccccc3CC[C@@H]2CC1=O 103301537 GHAPCCOOHMWHFU-CQSZACIVSA-N 314.385 2.529 0 1 DFAF COc1cc2ncnc(-n3nc4ccccc4c3N)c2cc1OC 26655114 IJOKFROMSTUWGI-UHFFFAOYSA-N 321.340 2.568 0 1 DFAF Cn1nnnc1-c1cc(-c2ccc(Cl)c(Cl)c2)ncn1 118369041 SCAIUCPQLBSMDG-UHFFFAOYSA-N 307.144 2.641 0 1 DFAF COc1c(C=CC(C)(C)O)cc(C(=O)O)cc1C=CC(C)(C)O 2356599351 VOQXHEPNITWNLF-UHFFFAOYSA-N 320.385 2.962 0 1 DFAF OC1([C@H](CN2CCNCC2)c2ccccc2F)CCCCC1 38304545 LBHZTGKCTKOYTN-MRXNPFEDSA-N 306.425 2.510 0 1 DFAF CCCCOc1ccc(C(=O)N[C@H]2CCCCN(C)C2=O)cc1 199261554 JSQHILQDMFIOAX-INIZCTEOSA-N 318.417 2.606 0 3 DFAF CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2c1CCCC2 45337347 AVBLUIHURQRIDH-UHFFFAOYSA-N 322.416 2.638 0 1 DFAF Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)n2)n1 96175616 IBLAJVRNAZAEQM-UHFFFAOYSA-N 307.313 2.620 0 1 DFAF CCCCCCNC(=O)Oc1ccc(O)c(C2=NCCO2)c1 95596588 XKJZXQHXTCVWGW-UHFFFAOYSA-N 306.362 2.838 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4c(Cl)cccc43)[C@H]12 299807941 CPDHISTXKSJSLT-HNKHHVNMSA-N 309.752 2.820 0 1 DFAF Nc1ncnc2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc12 586895303 WLVVCAMATWWDHI-UHFFFAOYSA-N 317.352 2.761 0 1 DFAF C[C@H]1c2cc3c(O)nc(O)nc3nc2-c2c(O)ccc(Cl)c21 587369232 WIKATFKCPGXLCZ-YFKPBYRVSA-N 315.716 2.927 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nn(C)cc1Cl)O2 587378292 BDWUAMFKBNVHHF-OAHLLOKOSA-N 305.765 2.845 0 1 DFAF COCc1nc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cs1 587451424 OFVVKTSYWBDAIT-HWPZZCPQSA-N 317.366 2.787 0 1 DFAF NC(=S)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994628 ZQOCYGOZLKEJSG-UHFFFAOYSA-N 306.346 2.786 0 1 DFAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cnncc4[nH]3)cc2N1 587124646 NTGGCYFIMQLTMD-LHLIQPBNSA-N 323.282 2.524 0 1 DFAF Cc1cc2[nH]c(CNC(=O)[C@H](C)Oc3ccccc3)nc2c(C)n1 587224890 KZRCHTOYEALNEB-ZDUSSCGKSA-N 324.384 2.658 0 1 DFAF CN(C)c1ncccc1-c1nc2ncc(Br)cc2[nH]1 587196485 XHCYQYQDQYFTJU-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF COc1ccc(/C=C/Cc2nc3c(N)ccnc3[nH]2)c(OC)c1 587930643 UCBIAEYKLWCXEM-ONEGZZNKSA-N 310.357 2.813 0 1 DFAF CCOC(=O)C(=O)[C@H]1CCCc2c1nc1cccc3c1c2CC3 587211429 GCPYXWPDSSHHAF-AWEZNQCLSA-N 309.365 2.886 0 1 DFAF CC(=O)SCCC[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962924440 SCODJSIXYXLUET-KGLIPLIRSA-N 311.378 2.526 0 1 DFAF CC(C)c1nn(C)c2c1[C@@H](c1cnc3ncccc3c1)NCC2 962917122 ZGMKKEJSBGYDIE-QGZVFWFLSA-N 307.401 2.722 0 1 DFAF COC(=O)[C@H](C(C)=O)[C@H]1c2ccccc2C=C(C)N1C(=O)OC 13817849 HJECTSCQBYPVQW-HUUCEWRRSA-N 317.341 2.549 0 1 DFAF CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1 26834895 RZJGYBAZIAUKGJ-MSOLQXFVSA-N 316.445 2.931 0 1 DFAF O[C@@H]1CCCC[C@@H]1N1CCC(O)(c2ccc(Cl)cc2)CC1 28237156 NSSLJNISPRCIIP-JKSUJKDBSA-N 309.837 2.927 0 1 DFAF CC1(C)C[C@@](C)(C(N)=O)c2c1c(C=O)n(-c1ccccc1)c2C=O 28013793 PVZWICZVCNIDKU-LJQANCHMSA-N 324.380 2.527 0 1 DFAF CCCOc1ccc2c(C)cc(=O)oc2c1CN1CCOCC1 29063003 GXKXBQPUNKFDEO-UHFFFAOYSA-N 317.385 2.722 0 1 DFAF C[C@@H]1N[C@H](CCCCCCCCCC[C@@H](O)CO)CC[C@@H]1O 34516836 ATZALMRXHIBLKA-MLHJIOFPSA-N 315.498 2.742 0 1 DFAF biogenic,in-vitro NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(CO)o2)n1 35305210 VXKPNUDKWLHUBX-UHFFFAOYSA-N 307.309 2.567 0 1 DFAF CCCCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C 49942723 OXEAKYMDFNBMIO-UHFFFAOYSA-N 316.401 2.690 0 1 DFAF O=C(CCCc1ccc(F)cc1)N[C@@H]1COc2ncccc21 146488680 ZDUGDUIOWBPIBD-OAHLLOKOSA-N 300.333 2.793 0 1 DFAF COc1ccc2c(c1)[C@H](N1CC(N(C)C)C1)c1ccccc1CO2 95856740 QTVWSKSONOQOOW-HXUWFJFHSA-N 324.424 2.923 0 1 DFAF O=C1C[C@@H]2c3ccccc3CCN2C(=O)CN1Cc1ccccc1 95603799 BMQUMKCHZKJMJG-GOSISDBHSA-N 320.392 2.545 0 3 DFAF CC1(C)C=Cc2c(cc(O)c3c(=O)cc(CCCO)oc23)O1 95552214 LSTSJVTZHUDXHI-UHFFFAOYSA-N 302.326 2.608 0 1 DFAF OC[C@H]1[C@@H](c2ccccc2)[C@@H](CNCC2CCC2)N1CC1CC1 95895764 AUUWENATWORZMB-AABGKKOBSA-N 314.473 2.615 0 1 DFAF NC(=O)c1cc2c(-c3ccc4c(c3)OCCO4)cncc2s1 621430412 VOSZVBQIYBYEJU-UHFFFAOYSA-N 312.350 2.833 0 1 DFAF Cc1cc(=O)n2nc(-c3ccccc3)n(Cc3ccccc3)c2n1 299868369 RGGVISJCFDJQAD-UHFFFAOYSA-N 316.364 2.915 0 1 DFAF Nc1ncc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2n1 587087560 LKCGTSODHYLKFH-UHFFFAOYSA-N 323.747 2.713 0 1 DFAF Oc1nc(S)nc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586889181 LFKDVCUJKOOOCD-QTOGRPEHSA-N 302.403 2.815 0 1 DFAF COc1cncc(CC[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587393910 BOJKKAWAFLSDCH-ZDUSSCGKSA-N 312.369 2.947 0 1 DFAF Oc1cccc([C@@H](O)c2nc3ccnc(Br)c3[nH]2)c1 586893691 WAZSCGUDWXDEQU-LLVKDONJSA-N 320.146 2.508 0 1 DFAF COc1cncc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c12 587234706 UBALCKLGHKEFKT-UHFFFAOYSA-N 302.378 2.508 0 1 DFAF COc1cc2c3c(c1)OC1(CSCCSC1)[C@@H](C2)C3=O 587453854 SDROQLKDJOSMBK-NSHDSACASA-N 308.424 2.661 0 1 DFAF O=C(NCc1nc2cnccc2[nH]1)c1cccc(C(F)(F)F)c1 587112189 PVHRLEGBRQPIPW-UHFFFAOYSA-N 320.274 2.907 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)C(=O)OCC)CC2=O 587486235 YTRSLYRCQQBFMG-ZUZCIYMTSA-N 306.358 2.878 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)ncc2[nH]1 587960999 CZUIBTXTSMBJNK-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF O[C@@H]1C=C[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962718190 XRSQJLCTWNLCDV-AHIWAGSCSA-N 305.418 2.705 0 1 DFAF COc1ccncc1CCCNCc1ccc2ccc(N)nc2c1 1772622553 IQPCOMIHSUSLGC-UHFFFAOYSA-N 322.412 2.943 0 1 DFAF C[C@H](NC(=O)C[C@@](C)(O)CCO)c1cccc2ccccc12 2356411419 ORMXABYRHUTFFE-UGSOOPFHSA-N 301.386 2.541 0 1 DFAF [O-][n+]1onc(-c2cccnc2Cl)c1-c1cccnc1Cl 103288306 ULFJFLRYPJMHNR-UHFFFAOYSA-N 309.112 2.739 0 1 DFAF Nc1nc(-c2ccco2)c2ncn(C(=O)Nc3ccccc3)c2n1 29047893 QMEASQQMYFHHFE-UHFFFAOYSA-N 320.312 2.749 0 1 DFAF O=C1O[C@@](Cc2ccccc2)(C(=O)O)OC1=Cc1ccccc1 2356721792 OLOMGTHWMBYIQH-SFHVURJKSA-N 310.305 2.625 0 1 DFAF O=c1oc(C=Cc2ccc(O)c(O)c2)cc2cc(O)cc(O)c12 13307335 PFBRHHNNJMCOFV-UHFFFAOYSA-N 312.277 2.786 0 1 DFAF biogenic C[C@H](NC(=O)c1conc1-c1ccc(C(C)(C)C)cc1)C(=O)O 45334995 LDVCCVLKFJWZIJ-JTQLQIEISA-N 316.357 2.842 0 1 DFAF O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(c2ncon2)CC1 43080675 VWTOOZUTLQWOPP-HUUCEWRRSA-N 312.373 2.515 0 1 DFAF COC[C@@H](C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 144287524 KPTCSPNLFCRABU-LLVKDONJSA-N 300.358 2.997 0 1 DFAF COc1ccc(Cn2cc(Cc3ccc(O)cc3)n(C)c2=N)cc1 238735257 QWZDMFTZSCFDPK-UHFFFAOYSA-N 323.396 2.659 0 1 DFAF COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1N 96283485 FFIJKEOXPCFSSY-UHFFFAOYSA-N 314.370 2.908 0 1 DFAF Nc1nc(-c2cccs2)nc2cn(-c3ccccc3O)nc12 653848897 CKHUVQWKDJVMTD-UHFFFAOYSA-N 309.354 2.832 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(O)cc(C)cc1O)[C@@H](C2)C3=O 587448280 CKBOYOJMSWJETM-VOJFVSQTSA-N 312.321 2.904 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(OC)cn1)CC2=O 587486304 BDPNWQIKCXNDLQ-OAHLLOKOSA-N 314.341 2.850 0 1 DFAF CN1CCc2cn(C)nc2[C@H]1c1ccc(Oc2cccnc2)o1 963953991 FMEBFYOVTINEBE-QGZVFWFLSA-N 310.357 2.778 0 1 DFAF CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)CC)n1 13588002 AMQJNDVOPACRBM-HOCLYGCPSA-N 312.417 2.730 0 1 DFAF COc1cc(OC)c2c(c1C)O[C@@H](c1ccc(O)cc1)[C@H](O)C2 14761046 ZCERTFNXYPDOND-KDOFPFPSSA-N 316.353 2.755 0 1 DFAF biogenic,in-vitro COCC(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2 3955801 OTIAGKSCJZUCOM-UHFFFAOYSA-N 302.418 2.542 0 1 DFAF NCc1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1 1857593453 SIALAGHLVPDKFY-UHFFFAOYSA-N 302.355 2.692 0 1 DFAF CCOc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)cn2)cc1 1857631872 DNUSFQUOVFXDEV-GASCZTMLSA-N 310.401 2.774 0 1 DFAF Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1 13532872 PUMGLGGVAIIWCB-UHFFFAOYSA-N 306.369 2.811 0 1 DFAF CC[C@@H](C)NC(=O)CN1C(=O)[C@@H](CC)Sc2ccccc21 220031 WFKAWVDIHYILGQ-DGCLKSJQSA-N 306.431 2.819 0 3 DFAF Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)C[C@H]2C)c1 8830001 ISANCKQPZHRRBK-GFCCVEGCSA-N 305.447 2.681 0 3 DFAF O=C(O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2)c1 27554515 ZBXFXXGORHOEBZ-UHFFFAOYSA-N 300.285 2.643 0 1 DFAF CO[C@@H](C)CC[C@@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243221 PFKQKHCNLSGLJA-UGSOOPFHSA-N 302.418 2.948 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(OC)c3O2)cc1 14728465 OEIMDRYTCVDDQH-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF biogenic COc1ccccc1[C@@H]1CC(=O)c2c(O)cc(O)c(OC)c2O1 14728120 MHHPUBIEHKYLJL-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF biogenic COc1cc(OC)c2c(c1C)O[C@H](c1ccc(O)cc1)[C@@H](O)C2 14761044 ZCERTFNXYPDOND-KBXCAEBGSA-N 316.353 2.755 0 1 DFAF biogenic CC(=O)c1cc(C[C@H](O)C(C)(C)O)c2oc(C(C)(C)O)cc2c1 13306498 UOUTYTLMJXBAIR-AWEZNQCLSA-N 320.385 2.537 0 1 DFAF biogenic C=C[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CO[C@H]1O 15204677 BXERJNYAPMJONE-RDUONALMSA-N 324.424 2.854 0 1 DFAF biogenic CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCC1 45288851 NRDHQJDUDWUWNM-UHFFFAOYSA-N 317.433 2.741 0 1 DFAF CC1(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1O 40862746 BLTUJDLUFKZXMV-UHFFFAOYSA-N 314.389 2.697 0 1 DFAF CN(C)C(=O)OCC[C@@H](CC[C@H](O)c1ccccc1)N(C)C 473090048 UKDDGECBQDAWQV-CVEARBPZSA-N 308.422 2.519 0 1 DFAF O=C(O)c1cc(O)c2c3c(ccc2n1)[S@](=O)c1ccccc1-3 299846611 HDNONQYJQMSKJO-JOCHJYFZSA-N 311.318 2.786 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCCCC[C@H]1O)[C@@H](C2)C3=O 587449363 JJYSISBVGYNONV-JOQOYGCGSA-N 302.370 2.897 0 1 DFAF CCC[C@]1([C@H](C)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587400350 QUFQKSWGXACOEJ-PIGZYNQJSA-N 305.374 2.890 0 1 DFAF COC(=O)c1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cn1 587107630 DFZGVGPEWXKKGX-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(CCn1cncn1)CC2=O 587475866 NEKKJTGCHRMSDW-QGZVFWFLSA-N 315.373 2.750 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)(c1ccc(F)cc1)O2 587385795 VDOVVKTXSJBOIX-QGZVFWFLSA-N 301.317 2.569 0 1 DFAF O=Cc1cc(Br)cc(-c2nc3cncnc3[nH]2)c1 586982826 QNIOHMDJLQQQHY-UHFFFAOYSA-N 303.119 2.595 0 1 DFAF COc1ccc2nc(-c3c(OC)ccc(OC)c3OC)[nH]c2n1 587928190 XOYFXGPHBJXPDP-UHFFFAOYSA-N 315.329 2.659 0 1 DFAF O=C(O)/C=C/c1cccc(OCc2cccc(CC(=O)O)c2)c1 584904826 OEFDOGJCFYDFNL-BQYQJAHWSA-N 312.321 2.991 0 1 DFAF in-vitro Oc1cccc(CCc2nc3nc(Br)c[nH]c-3n2)c1 586897011 PKAPKMCAZRHMRL-UHFFFAOYSA-N 319.162 2.558 0 1 DFAF COc1ccc(C)cc1C(=O)CCc1nc2ccnc(O)c2[nH]1 587786312 FWMXRJRQOTXREU-UHFFFAOYSA-N 311.341 2.796 0 1 DFAF Nc1cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2cn1 587135426 ZZQVGBSCTVJRTC-UHFFFAOYSA-N 314.267 3.052 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cccnc1)O2 587384907 AAJPYTVSWOVGJM-ZLQZBKBYSA-N 323.396 2.908 0 1 DFAF O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12 13681120 GEYWOYIZWUBCMC-ZBEGNZNMSA-N 302.349 2.948 0 1 DFAF COC1CC(Nc2nc(-c3ccncc3)nc3cnccc23)C1 1857547571 HGHQVNSLNJYMGG-UHFFFAOYSA-N 307.357 2.676 0 1 DFAF C[C@@H](Nc1ncnc2scc(-c3cccc(O)c3)c12)C(=O)O 1857549353 PLBNRLRHWGXWRQ-MRVPVSSYSA-N 315.354 2.949 0 1 DFAF CC(C)c1cc(NN)n2nc(SCc3ccccc3)nc2n1 1857568790 CSPUHDAJHJDCAS-UHFFFAOYSA-N 314.418 2.826 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3cccc(F)c3F)[C@H]12 1857608494 DGUBQZYQLPTPMW-AAEUAGOBSA-N 318.283 2.956 0 1 DFAF CCOCn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=O 6403946 VHZHYYARALVRLG-UHFFFAOYSA-N 318.398 2.559 0 1 DFAF COc1ccc2nc3c(O)n(Cc4ccncc4)cnc-3c2c1 101897736 MJWPQFVKNCJEAE-UHFFFAOYSA-N 306.325 2.694 0 1 DFAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C1CCOCC1)C2 2356299652 GPWNGVQFKFSWTN-MRXNPFEDSA-N 316.401 2.705 0 1 DFAF CCCCCn1ncc2c(N)c(C(=O)OCC)c(CC)nc21 26576968 MNYRZBXUBGLREL-UHFFFAOYSA-N 304.394 2.943 0 1 DFAF Nc1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1 96282319 OUJMPLIIVYZEBO-UHFFFAOYSA-N 309.807 2.915 0 1 DFAF C[C@H]1c2[nH]c3c(Cl)cccc3c2C[C@@H]2C(=O)N(C)C(=S)N12 95590086 SUEOLNNJNNEMMC-WRWORJQWSA-N 319.817 2.866 0 1 DFAF O=C(COCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1 95580512 UMMLQJMMIYGHCH-UHFFFAOYSA-N 308.341 2.627 0 1 DFAF CCOC(=O)C[C@H](C)Nc1nc(N2CCC[C@H]2C)ncc1C 299880196 LXIQQCIPGYEQMZ-QWHCGFSZSA-N 306.410 2.527 0 1 DFAF COc1cc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2cn1 587068646 AGMRVOUJDGMMBW-NSHDSACASA-N 316.792 2.905 0 1 DFAF CO[C@@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536057 RCJXOTZXJKNKET-AEFFLSMTSA-N 302.370 2.705 0 1 DFAF COc1c(F)ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1N 587132504 CCYXEYZJUVZXFE-UHFFFAOYSA-N 315.304 2.731 0 1 DFAF Cc1nn(C(C)C)cc1[C@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963034444 RKKHUMDZBREBKL-DJJJIMSYSA-N 324.428 2.915 0 1 DFAF Cc1c(F)ccc2c1[C@@]1(NCC2)C(=O)[C@H](C)Nc2ccccc21 962294298 BNDNEMUSROCCFZ-HXPMCKFVSA-N 310.372 2.907 0 1 DFAF CC(=O)Oc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O 13584558 RDHQCRSDWNIXDH-UHFFFAOYSA-N 312.277 2.797 0 1 DFAF biogenic,in-vitro Cc1cc2ccccc2n1CCNC(=O)c1ccc2[nH]nnc2c1 169351816 RNOXOCGWCFFMHQ-UHFFFAOYSA-N 319.368 2.651 0 1 DFAF C[C@H](C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)N=O 169687492 RSFOBQRGBRAXIZ-ACJLOTCBSA-N 310.353 2.966 0 1 DFAF CC1=NC(=S)N[C@H](c2cccs2)[C@@H]1C(=O)OCC(C)C 169689644 IECYUBZTADRVPB-VXGBXAGGSA-N 310.444 2.954 0 1 DFAF CCNC(=O)CCN[C@@]1(c2ccccc2Cl)CCCCC1=O 1857581114 SJTYMLRHCUYJCA-QGZVFWFLSA-N 322.836 2.794 0 1 DFAF CC(=O)NC1=NN(C(C)=O)[C@@]2(CCCC[C@H]2C(C)(C)C)S1 1857648612 SZJHDSZHQQYNNH-WFASDCNBSA-N 311.451 2.921 0 1 DFAF CC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1 103290400 KMCQFUADQJMPFK-UHFFFAOYSA-N 310.279 2.752 0 1 DFAF CC(C)(C)n1nc(-c2ccc3cc(O)ccc3c2)c(C(N)=O)c1N 103252522 UDDXHPWOKOGREN-UHFFFAOYSA-N 324.384 2.845 0 1 DFAF CCCC1=Nc2ncnn2[C@@H](c2ccncc2)/C1=C(\O)OCC 101721533 GUNRFHXLHYVDGP-MRPLLJTBSA-N 313.361 2.955 0 1 DFAF COC(=O)c1[nH]cc(-c2ccccc2C)c1N1CCOCC1 27852761 CZRASNXCVUAQAT-UHFFFAOYSA-N 300.358 2.613 0 1 DFAF CCCC(=O)CC[C@H]1OC(=O)c2c1cc(OC)c(OC)c2O 66102997 ZMZJTAURJHTVMU-LLVKDONJSA-N 308.330 2.770 0 1 DFAF O=S(=O)(Cc1ccc(F)cc1Cl)[C@H]1CCCC=C1CO 40861357 YWTTWFAMSLBLNH-AWEZNQCLSA-N 318.797 2.865 0 1 DFAF N=C(N)c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1 587006218 FWQIVEMKUWYDOM-UHFFFAOYSA-N 305.135 2.869 0 1 DFAF Nc1c(Cl)cc(-c2ccc3c(O)nc(O)nc3n2)cc1Cl 587368874 QRWRAUVQXUTRKH-UHFFFAOYSA-N 323.139 2.992 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccco1)O2 587412722 ODLYPHPXDSBXAA-KRWDZBQOSA-N 315.325 2.896 0 1 DFAF COc1cc2c3c(c1)O[C@](CO)(c1cc(C)ccc1C)[C@@H](C2)C3=O 587453067 XDIUKMSNECJPSB-OXJNMPFZSA-N 324.376 2.947 0 1 DFAF COc1ccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c(Cl)n1 587084030 SDMCFBQFUGCBJA-UHFFFAOYSA-N 301.737 2.571 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(CO)C2)N1 587829021 VLNVVTZYTVRFEV-JUXJKVCFSA-N 314.198 2.720 0 1 DFAF COc1ccc2c(c1)CC[C@H](CNCCOc1ccccn1)C2 13470684 XRIKYXQUZSHDJV-HNNXBMFYSA-N 312.413 2.864 0 1 DFAF CCCCCc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2 13643906 AVEQQHUEOFDHQY-UHFFFAOYSA-N 309.435 2.888 0 1 DFAF COCc1cc([C@@H](O)CN[C@H](C)Cc2ccccc2)ccc1O 169330626 XPIKQBOWHQKLKR-KUHUBIRLSA-N 315.413 2.793 0 1 DFAF C[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@@]34C)(C1)OC2=O 1857572682 MZTIRWMPPDNPFV-UETVFZEGSA-N 322.445 2.658 0 1 DFAF O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccccn1 1857766640 QBKBBNQVYLLISY-UHFFFAOYSA-N 318.380 2.821 0 1 DFAF COc1ccc2c(c1)C[C@]1(O)COc3cc(OC)ccc3[C@@H]1O2 1647800 BJCCHFFELWOPID-ROUUACIJSA-N 314.337 2.504 0 1 DFAF Cc1cc(C)cc(CNc2ncnc3c(C(N)=O)cccc23)c1 114347775 LQRGDVLEXRWETP-UHFFFAOYSA-N 306.369 2.958 0 1 DFAF C[C@@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 2356709666 OLPSAOWBSPXZEA-FEUUOHNZSA-N 304.430 2.850 0 1 DFAF CCOc1ccc(C2=NNC(=O)Cc3ccccc32)cc1OCC 73157715 IGFSSNXYIGIVGO-UHFFFAOYSA-N 324.380 2.909 0 1 DFAF NCc1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1 49069124 SQZNQEBXRDPVMI-UHFFFAOYSA-N 324.302 2.974 0 1 DFAF Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O 95557351 NVLLOUACESTEBF-UHFFFAOYSA-N 305.381 2.815 0 1 DFAF COc1ccc(OC)c(C(=O)OCc2ccc(O)cc2)c1OC 238746459 GXMCRFUBMGJMIT-UHFFFAOYSA-N 318.325 2.775 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2COC2)N1 587836495 VYYLTHBKOTXTPJ-CPFSXVBKSA-N 300.171 2.810 0 1 DFAF CCN1CC[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](C)C1 587438528 PWAZGAAWQNPGJC-FVMIAERFSA-N 301.386 2.543 0 1 DFAF Cn1ccc(C(=O)c2c(C(F)F)[nH]c3c(C(=O)O)cccc23)n1 587637054 BHZJJXHNLBGELY-UHFFFAOYSA-N 319.267 2.768 0 1 DFAF Cc1ccc([C@H](C)[C@H](O)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 586888520 KKTMTFLWTDENID-KWQFWETISA-N 317.780 2.516 0 1 DFAF C=Cn1ncc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1C 963632080 FJQXSUTVSQWLHS-VOJFVSQTSA-N 313.401 2.933 0 1 DFAF CN(C)CCCN1C(=O)[C@@H](Cc2ccccc2)Oc2ccccc21 169324423 DOEIUWVBEONPRW-LJQANCHMSA-N 324.424 2.975 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CNC3CCCCC3)ccc12 1257453700 TYRHXOFIGTWBAS-UHFFFAOYSA-N 314.385 2.962 0 1 DFAF CC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC=Cc1ccccc1 2356348740 DHHWAUYTNPLDCG-ZBFHGGJFSA-N 300.402 2.811 0 1 DFAF CC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)N1CCOCC1 23180850 PDKRAWNBODSPNG-CJNGLKHVSA-N 310.463 2.672 0 3 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cccc(N)c1 100025668 KWNZCAUMPBKOEP-NWCRWOLESA-N 316.357 2.690 0 1 DFAF CC(=O)Sc1ccc(C(=O)N(CC(=O)O)C2CCCC2)cc1 26991001 BYDKJINUZJLVQO-UHFFFAOYSA-N 321.398 2.795 0 1 DFAF COc1ccc2[nH]c3c(c2c1)[C@@H]1c2cccc(CO)c2[C@@]1(O)CC3 26576501 KGGMFKLTIKBKFD-PMACEKPBSA-N 321.376 2.948 0 1 DFAF COc1ccc(Oc2nn3c(N)nnc3c3ccccc23)cc1 64447074 YJRZSIQEQZEUSI-UHFFFAOYSA-N 307.313 2.661 0 1 DFAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C=C2O)ccc1O 2356810192 AXDAHNFVRPHMBA-MRXNPFEDSA-N 302.282 2.845 0 1 DFAF CO[C@H]1CC=C2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 6403176 SBKWDDFZATZPLR-KXBFYZLASA-N 313.397 2.998 0 1 DFAF biogenic O=C(N[C@H]1CCC[C@H](C(=O)O)C1)NC12CC3CC(CC(C3)C1)C2 84688655 PIVDWDMPMOINEH-VMJZLSGTSA-N 320.433 2.898 0 1 DFAF COc1ccc(/C=C2\C(=O)NC(=O)N2CCc2ccccc2)cc1 43063004 BFHPVVBMLVORTJ-GHRIWEEISA-N 322.364 2.831 0 1 DFAF O=C1[C@H]2C[C@@]34CCCN5C[C@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@@H]54 257530158 RFDVSXYPLPEIGZ-SUKDQFRTSA-N 306.409 2.566 0 1 DFAF O=C1N=NC(C(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)=N1 618012752 WLOHHJZFXYFAKD-UHFFFAOYSA-N 313.248 2.936 0 1 DFAF NCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12 299827764 PCKDJQQSQGGVGF-UHFFFAOYSA-N 304.357 2.544 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 586888810 CYOJJYDHIQGFPY-LLVKDONJSA-N 309.247 2.764 0 1 DFAF Oc1nncc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587133990 HHTGUQHYLIAVTK-UHFFFAOYSA-N 316.239 2.571 0 1 DFAF CN(C)CCOc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899991 YLRVFDNQYBLJAY-BETUJISGSA-N 303.406 2.522 0 1 DFAF CCc1cccc2c1NC(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587402250 WHPVNACKMJEAFC-LJQANCHMSA-N 322.364 2.952 0 1 DFAF O=C(O)C[C@@H](O)Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586890247 NMPLFMAJQKLYML-YFKPBYRVSA-N 322.670 2.613 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1[nH]c2ccccc2c1CC3 587554318 HZCPRGROGMQHDY-UHFFFAOYSA-N 304.309 2.683 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccccc2[nH]1 587232272 VMGLGEPLQGYUDI-STQMWFEESA-N 301.390 2.599 0 1 DFAF C[C@@]1(c2nc3ccccc3[nH]2)CCC(=O)N1Cc1ccccn1 169303723 ZJAGEIKTDUFVID-SFHVURJKSA-N 306.369 2.996 0 3 DFAF CC[C@@H]1Sc2ccccc2N(CC(=O)N[C@H](C)CC)C1=O 220030 WFKAWVDIHYILGQ-YPMHNXCESA-N 306.431 2.819 0 3 DFAF CN1C(=O)COc2ccc(-c3cn(C)c(=O)c4ccccc34)cc21 366925 JLGYTQNBVCXSHO-UHFFFAOYSA-N 320.348 2.561 0 1 DFAF C[C@@]1(C(=O)O)CCN1C(=O)c1cccnc1Oc1ccccc1 61928594 JTXBYFCCAKXTCK-KRWDZBQOSA-N 312.325 2.563 0 3 DFAF Cc1nc(N)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2n1 66074147 JOSFZQUMBPOYBO-UHFFFAOYSA-N 318.340 2.649 0 1 DFAF CC=CC[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@@H]1OC(=O)C=C[C@H]1CC 2356439091 DGTXWIIFBBXJAA-AJIJBZLRSA-N 310.434 2.845 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356541877 ZAWMFAFHPALWCD-MYPYLUMGSA-N 308.462 2.722 0 1 DFAF CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 36387761 NEEOAGSTXDIZEN-UHFFFAOYSA-N 320.780 2.797 0 3 DFAF COc1ccc(-c2noc(CC(=O)N3CCCC[C@@H]3C)n2)cc1 71928007 PUIXVZKUGLZAPY-LBPRGKRZSA-N 315.373 2.689 0 1 DFAF CN1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1 230559527 PETPFHJBLGYDPJ-UHFFFAOYSA-N 321.852 2.718 0 1 DFAF Oc1nc(O)c2cc(Cc3cnc4ccccc4c3)cnc2n1 587553601 CRPNTMNQEACLQX-UHFFFAOYSA-N 304.309 2.575 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CCCCN(C)C)[C@@H](C2)C3=O 587427683 FCCYAXDQQACGMP-KSSFIOAISA-N 303.402 2.933 0 1 DFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587195006 DZKXAUIHHKGYRK-NSHDSACASA-N 308.385 2.880 0 1 DFAF CCOC(=O)c1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587962351 HXRZVMWORPZODJ-GHMZBOCLSA-N 300.358 2.897 0 1 DFAF Fc1cncc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587176621 BFTJYSWRERQKIW-UHFFFAOYSA-N 312.348 2.596 0 1 DFAF COc1cc(OC)c2nc(-c3ccc(NC(N)=O)cc3)[nH]c2c1 587243002 AGEXWQNDLAUPFM-UHFFFAOYSA-N 312.329 2.738 0 1 DFAF C[C@]1(c2ccnc(N)n2)CC(=O)c2ccc3c(c2O1)CCCC3 587510562 LOABNAIVEMMVAA-GOSISDBHSA-N 309.369 2.818 0 1 DFAF COc1ccc([C@@H](O)[C@H](c2ccc(OC)cc2)[C@@H](C)O)cc1 14828282 KKTBJMXEKPXZHK-OCBCSQNSSA-N 302.370 2.902 0 1 DFAF endogenous,in-man CCCCN1C[C@H](C)[C@@H](CC(=O)NCc2ccccc2)C1=O 15937253 BGHKUBGLRQLZOP-GOEBONIOSA-N 302.418 2.588 0 3 DFAF CN(C)CCOc1cccc2c1S(=O)(=O)c1ccccc1O2 26247157 WNSRLYMBOYSDFG-UHFFFAOYSA-N 319.382 2.566 0 1 DFAF COCc1ccccc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100807707 FPYNCGMZNCQFLM-GJZGRUSLSA-N 303.406 2.580 0 1 DFAF O=C(Nc1ccc(O)cc1O)c1cc2ccc(O)cc2cc1O 27527000 IJVPKPZZERPPON-UHFFFAOYSA-N 311.293 2.915 0 1 DFAF C[C@]12[C@H]3C[C@]4(C)C=C[C@@H](C4)[C@@H]3CC[C@@H]1[C@](C)(CO)CC(=O)[C@@H]2O 2356582517 KVPJPZBIVPYZKT-QMZFHNFWSA-N 318.457 2.954 0 1 DFAF CCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1cccnc1 27560429 KSYGAFRYURQSGL-MLJWKTOOSA-N 303.318 2.954 0 1 DFAF Cc1cnc2c(NCCN)nc3cc(-c4ccccn4)sc3n12 28950715 ZHGOPVNOSIOFRT-UHFFFAOYSA-N 324.413 2.685 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cocn1 1911574037 SCLOQWUULAWDOK-OAHLLOKOSA-N 324.340 2.855 0 1 DFAF COc1c(O)c2c3c(c1OC)CCN[C@H]3Cc1cc(O)ccc1-2 14725257 QVHSJIORZXMGEJ-ZDUSSCGKSA-N 313.353 2.525 0 1 DFAF biogenic c1ccc([C@@H](Cc2cccc3c2OCC3)N2CCNCC2)cc1 49034960 JLTIELDULXFJCW-LJQANCHMSA-N 308.425 2.811 0 1 DFAF C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 238734269 AECDEEAQXMHYHE-AAWIKGOXSA-N 306.446 2.930 0 1 DFAF CN(C)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 96177996 AKPGAWHSDHEYDD-UHFFFAOYSA-N 306.369 2.797 0 1 DFAF Clc1ccc2[nH]c(CCC[C@@H]3NC[C@H]4CNC[C@H]3C4)nc2c1 299828071 GYSWBWVMVDPUOL-BZPMIXESSA-N 318.852 2.737 0 1 DFAF O=C1C=CC[C@H](C[C@@H]2C[C@H](O)C[C@H](/C=C/c3ccccc3)O2)O1 653739133 DAZILMCOILLTMD-CVOPKULWSA-N 314.381 2.870 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3c(cc1O)OCO3)O2 587407476 IPOICKSUNYSHSJ-AWEZNQCLSA-N 313.309 2.718 0 1 DFAF Cc1nc(C2CC2)sc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587012091 NVKPSHIBOQBRQT-UHFFFAOYSA-N 306.782 2.680 0 1 DFAF O[C@@H](c1nc2cccc(Br)c2[nH]1)C1CCOCC1 586914173 VJNDXZHRNVXGSD-GFCCVEGCSA-N 311.179 2.785 0 1 DFAF COc1ncc(F)cc1-c1nc2nc(Br)ccc2[nH]1 587176363 QDKMRWKFXUNUSY-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CC[C@H]1OCCC[C@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586907403 AMHLVVYQSHVWKR-BXUZGUMPSA-N 308.403 2.639 0 1 DFAF COCC(=O)Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587562738 DRDDQWKEJCFDAM-UHFFFAOYSA-N 322.670 2.873 0 1 DFAF Cc1c(C(=O)O)sc2c1C(=O)N/C(=C\c1ccccc1)N2 958054831 IOZVSYKQXQWRCA-JXMROGBWSA-N 300.339 2.909 0 1 DFAF COc1ccc([C@@H](O)[C@@H](c2ccc(OC)cc2)[C@@H](C)O)cc1 14828286 KKTBJMXEKPXZHK-NXOUGTEYSA-N 302.370 2.902 0 1 DFAF endogenous,in-man Cc1cc2ccccc2c(=O)n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 211934 IUMMEPFBQSGITC-KBPBESRZSA-N 312.413 2.814 0 1 DFAF CC(C)(CO)CNC(=O)c1c(C(C)(C)C)noc1-c1ccoc1 775891 QWAJGCYFCINFOW-UHFFFAOYSA-N 320.389 2.980 0 1 DFAF CCNc1nc2cc(OC)c(OC)cc2nc1Br 115764876 QKDXFJSYRGTXCW-UHFFFAOYSA-N 312.167 2.841 0 1 DFAF O=C(NCc1ccco1)c1cccc(-c2cncc3nccn23)c1 61895522 VOBVIFXQSAERJU-UHFFFAOYSA-N 318.336 2.919 0 3 DFAF CC[C@H]1CN2CC[C@@]34C[C@H]2[C@H]1C(C(=O)OC)=C3Nc1ccccc14 2356525320 NCXOMHRGWONSOH-NADSTKFWSA-N 324.424 2.911 0 1 DFAF C[C@@]1(C(=O)O)CCCN1C(=O)c1ccccc1OC(F)(F)F 61928413 ADYLDVVLZHMIIH-ZDUSSCGKSA-N 317.263 2.665 0 3 DFAF C/C=C(\C)C(=O)O[C@H]1C[C@H]2[C@H](OC(=O)/C(C)=C/C)C[C@@H](C1)N2C 95910805 MJJVORBCNQQRMU-UWXIBPRXSA-N 321.417 2.609 0 1 DFAF biogenic,in-vitro CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@H](C)CC 238738175 IBZYPBGPOGJMBF-ICNXKNSPSA-N 323.433 2.944 0 1 DFAF O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCCC1 95872151 GGDTYNQIIMSDQL-UHFFFAOYSA-N 315.329 2.637 0 1 DFAF O=C1C[C@H]2O[C@@H]3[C@@H](c4ccccc4)c4ccccc4CO[C@@H]3[C@H]2O1 96933060 QCAVTTYSHUKHBB-DABHTEOTSA-N 322.360 2.800 0 1 DFAF C[C@]12CC[C@@H]3[C@@H]([C@H](O)C[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 255271263 UFGLFVVFQFFPSV-OCNRMPBRSA-N 308.462 2.722 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1sc(O)nc1Cl)[C@@H](C2)C3=O 587450798 KYAGRYPTJLUTDO-CPCISQLKSA-N 323.757 2.999 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nn(C)cc1Cl)O2 587378289 BDWUAMFKBNVHHF-HNNXBMFYSA-N 305.765 2.845 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(C)c1)CC2=O 587474757 HTPOQLMRIDEQKS-QGZVFWFLSA-N 300.358 2.959 0 1 DFAF CNS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587217444 WJAIXGOZCLZKAD-UHFFFAOYSA-N 324.405 2.909 0 1 DFAF CC(=O)O[C@H]1C[C@@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5711998 OENWUPKAOPGLHR-SJLPKXTDSA-N 309.321 2.809 0 1 DFAF N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCSC1 14947624 XMSIQNYEJWCCQP-KRWDZBQOSA-N 312.438 2.756 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CO 200854614 NINHPFOVRSVKMM-ZSXDVEMLSA-N 302.414 2.972 0 1 DFAF CCC=C[C@@H]1C[C@](O)(CC)[C@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C 2356409886 VUYLBQKFSMHJLC-KSIIWRSPSA-N 310.434 2.823 0 1 DFAF N[C@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 101054327 ADMFLILDQJSEIK-TXEJJXNPSA-N 308.389 2.702 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(O)c2)N1 59111011 OVGJDGSIHKLNQM-IRXDYDNUSA-N 322.364 2.650 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCCc1cccc(F)c1 101591984 HDZWTAJVYGVJEQ-PPDJMJLNSA-N 311.400 2.519 0 1 DFAF COc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1 28524204 JYKYLQJPKIJUOX-UHFFFAOYSA-N 321.340 2.725 0 1 DFAF CN1C2=N[C@H]3C=CC=C[C@H]3C2=C(NCCCCN)c2ccccc21 103159145 LVJPHLHZQKQFET-ZBFHGGJFSA-N 320.440 2.699 0 1 DFAF O=C(c1ccc(C(=O)C(F)(F)F)[nH]1)N1CCc2ccccc21 29070029 SHCFLTDJDAJUCC-UHFFFAOYSA-N 308.259 2.963 0 1 DFAF COc1cc2c(cc1O)OC[C@H]1c3ccc(OC)c(O)c3O[C@H]21 2356421963 AMLIMMLCTQTIQM-MGPLVRAMSA-N 316.309 2.725 0 1 DFAF CN1c2ccccc2CN2CC[C@H](OC(=O)c3ccccc3)[C@@H]21 2356846370 ONHMSMSLDWTQEP-ZWKOTPCHSA-N 308.381 2.894 0 1 DFAF CC(C)(C)[C@](O)(C[C@H](O)c1ccc(Cl)cc1)Cn1cncn1 2356856677 SCQIVKOIYXXGEW-HOCLYGCPSA-N 323.824 2.832 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 61946952 CXGDRQWRJUSSAR-QONKXQIESA-N 308.462 2.722 0 3 DFAF CC1=C2CC[C@@]34C[C@@H](CC[C@@H]3[C@@]2(C)CCC1=O)[C@@](O)(CO)C4 15105141 CBPWJAQCXCEEKA-UVMNYOIOSA-N 304.430 2.996 0 1 DFAF biogenic N[C@H](c1ccccc1)[P@@](=O)(O)[C@@H](O)CCc1ccccc1 49071744 VCTBVDPKHUCTNE-CVEARBPZSA-N 305.314 2.866 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ncco1 1911582934 NRGKDXZOEMTKKR-CQSZACIVSA-N 324.340 2.855 0 1 DFAF NS(=O)(=O)c1ccc2[nH]cc(Cc3ccc(F)cc3)c2c1 84727087 BXBGUKFWLZDEGJ-UHFFFAOYSA-N 304.346 2.545 0 1 DFAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C=C[C@@H]([C@@H](O)[C@@H]12)[C@](O)(CO)C3 238730978 YUMOQULICSTAGN-DCGFJQNMSA-N 320.473 2.889 0 1 DFAF N=C(N)NCCc1cn(Cc2ccc(F)cc2)c2ccccc12 653787446 RNNOAYHWSVMNEX-UHFFFAOYSA-N 310.376 2.854 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586903934 RDQAPSFCEMGZJQ-WMLDXEAASA-N 321.380 2.834 0 1 DFAF CC(C)(C)C(=O)Nc1cccc(-c2nc3c(O)ncnc3[nH]2)c1 587242384 UQJRDKGKJRJWSI-UHFFFAOYSA-N 311.345 2.710 0 1 DFAF COc1ccc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c2n1 587239598 UALHSWBRROAXLU-UHFFFAOYSA-N 310.357 2.765 0 1 DFAF NC(=O)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587115692 WXEOTHMQEGSJRG-UHFFFAOYSA-N 306.247 2.743 0 1 DFAF N[C@@H](c1ccsc1)c1nc2c(Br)ccnc2[nH]1 587025049 IRLLHPIITLNYNC-QMMMGPOBSA-N 309.192 2.830 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3c(Cl)ncnc3[nH]2)cc1 587934102 AXTGVWLPXGGBCG-QPUJVOFHSA-N 318.764 2.852 0 1 DFAF Cc1nc2c[nH]c(-c3ccc(Br)cc3)cn-2c1=O 1857581325 DYTGLXXWNYYLEK-UHFFFAOYSA-N 304.147 2.736 0 1 DFAF CN=c1cc(-c2cccc(Cl)c2Cl)nc(NC(C)=O)[nH]1 1857591970 OPCPDLUNQUHMKH-UHFFFAOYSA-N 311.172 2.872 0 1 DFAF CN1c2ccccc2C(=O)N2CCn3c(cc4cc(O)ccc43)[C@@H]21 221984087 ITHQTHQMYGBGOW-GOSISDBHSA-N 319.364 2.951 0 1 DFAF CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O 13444363 WFTWQOAJPRPDNQ-UHFFFAOYSA-N 314.320 2.757 0 1 DFAF Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21 13447725 SHHFWYXUKQGJFE-UHFFFAOYSA-N 308.362 2.807 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@H]2CC[C@@H]1CN2C 13586863 ODPKAIDRLKQEGE-RULNRJAQSA-N 324.808 2.570 0 1 DFAF COc1ccc(C(=O)[C@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589426 RMMPYBATSFIVOC-KRWDZBQOSA-N 309.321 2.922 0 1 DFAF biogenic,in-vitro CC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)NC=Cc1ccccc1 2356348738 DHHWAUYTNPLDCG-GOEBONIOSA-N 300.402 2.811 0 1 DFAF O=C(O)c1cn(C2CC2)c2cc(NC3CC3)c(F)cc2c1=O 6524615 FVHXMWWZMJBKEZ-UHFFFAOYSA-N 302.305 2.748 0 1 DFAF COc1cccc([C@@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)c1 116192227 DGHUQCPDKHYNNC-INIZCTEOSA-N 308.341 2.842 0 1 DFAF CCOC(=O)Cc1csc(-c2nc3ccccc3n2C)n1 66079200 YEDBYBXDSZWWJK-UHFFFAOYSA-N 301.371 2.802 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356566422 HDWVMNMENSFFNJ-JTMKRTFTSA-N 308.462 2.722 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12 2356660061 DAQGWKMOJQCPRA-PWZKNAQJSA-N 306.446 2.930 0 1 DFAF C[C@@H]1N[C@H](CCCCCCCCCC[C@H](O)CO)CC[C@@H]1O 34516835 ATZALMRXHIBLKA-MHORFTMASA-N 315.498 2.742 0 1 DFAF C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1 39205342 HYVZYASDRIAOPU-BJOHPYRUSA-N 310.394 2.635 0 1 DFAF in-vivo COc1cc2c(c(OC)c1C(=O)C[C@@H](C)O)C=CC(C)(C)O2 14444692 VMUZHLRZTBFODD-SNVBAGLBSA-N 306.358 2.842 0 1 DFAF biogenic,in-vitro CCn1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 137467954 HVTLYEBQNBWUIT-UHFFFAOYSA-N 321.340 2.569 0 1 DFAF in-vitro CNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1 143466655 TXJLIIKLVOSACS-UHFFFAOYSA-N 323.352 2.984 0 1 DFAF COc1ccc(-c2oc(C3CC3)nc2C)cc1S(C)(=O)=O 299823919 CCTPAXSWBZCDQJ-UHFFFAOYSA-N 307.371 2.940 0 1 DFAF COC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437941 BQPGEXNWRBLNLX-DNVCBOLYSA-N 310.349 2.985 0 1 DFAF COc1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2n1 587016316 JSBDWFCQFNTFJO-JTQLQIEISA-N 302.359 2.942 0 1 DFAF Cc1c(C(=O)O)sc2c1C(=O)N/C(=C/c1ccccc1)N2 958054832 IOZVSYKQXQWRCA-YFHOEESVSA-N 300.339 2.909 0 1 DFAF C[C@H](O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C 72187412 IUANOFJWPRVYAC-NHYWBVRUSA-N 304.390 2.985 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCC[C@H]3C)CC2)cc1 427130 SZRBDWQUVIMHOP-CQSZACIVSA-N 321.442 2.702 0 3 DFAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl 58583438 YDHAWQZOQPWFKV-LBPRGKRZSA-N 315.200 2.621 0 1 DFAF COC(=O)[C@H]1C[C@@]2(C)C=C[C@H]1N(C(=O)OCc1ccccc1)C2 102979066 OYJSXSZEOKAQMT-HDMKZQKVSA-N 315.369 2.763 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61905329 WGHCVTIIYOYMBD-QGZVFWFLSA-N 324.371 2.733 0 3 DFAF C[C@@H]1[C@H](O)[C@H](O)[C@H]2C[C@]3(C)CC[C@@H]4[C@H]3[C@@]1(CC[C@]4(C)O)C2(C)C 2356631607 IIHHJQIAZFZTSD-CSKWMZDZSA-N 322.489 2.968 0 1 DFAF COc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1C 73333261 PHIMVUSULTUIGQ-UHFFFAOYSA-N 306.387 2.816 0 1 DFAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1F 95894348 JYRNGMOKTPWGSF-QYZOEREBSA-N 312.388 2.604 0 1 DFAF CO[C@]12C[C@@H]3[C@@H](OC(C)=O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 523041666 CWJWCSSMECXYLO-JNRNSOEHSA-N 322.401 2.980 0 1 DFAF biogenic CCN1Cc2cc(F)ccc2N(C(=O)C2CCC2)CCC1=O 299852913 ZFULPHQKURDPIT-UHFFFAOYSA-N 304.365 2.711 0 1 DFAF C[C@@]12C[C@@]34CC[C@@H]5C(CO)(CO)CC(=O)C[C@]5(C)[C@@H]3C[C@@H]1[C@@H]2C4 299848809 RKZINGVHBJRIMM-KQVYOXMSSA-N 318.457 2.789 0 1 DFAF Brc1ccc(NCCc2nc3cncnc3[nH]2)cc1 586995113 DEOPEDYRQARQEK-UHFFFAOYSA-N 318.178 2.770 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=C(C)OCC1=O)CC2=O 587483441 FONSLXOEBLMBCM-QGZVFWFLSA-N 302.326 2.552 0 1 DFAF COC(=O)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2n1 587089652 FQUOREOBDZIIGQ-VIFPVBQESA-N 311.622 2.668 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4ccc(O)cc41)[C@@H](C2)C3=O 587448527 DLDDCQIHTVPGNT-KXBFYZLASA-N 308.333 2.990 0 1 DFAF COC(=O)c1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2n1 587175221 SPPKZGAGZYSLOB-UHFFFAOYSA-N 324.315 2.956 0 1 DFAF COc1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2n1 587172119 WCTOLTGKMMHIFK-UHFFFAOYSA-N 315.304 2.563 0 1 DFAF Cn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O 3214777 GJVRPKWEDVTUPV-QMMMGPOBSA-N 316.773 2.699 0 1 DFAF C[C@@H]1C/C=C\CC/C=C\[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169289573 DRIZFYXNZQASTN-ONXCIONZSA-N 318.369 2.843 0 1 DFAF NCc1cc(=O)c2ccc(OCCOc3ccccc3)cc2o1 1857552913 SJYKBMXZACDJDO-UHFFFAOYSA-N 311.337 2.710 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2C=C[C@H]1C2 100654131 JWPLOWRXWAAKTQ-YYWXWVFPSA-N 314.385 2.735 0 1 DFAF COc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C 101212259 WHQWSYRNQHRQRU-KBPBESRZSA-N 303.406 2.832 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1C[C@H](O)C2 118929336 WBIJEFRHTANRST-KWKPBRMBSA-N 306.446 2.930 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCC(=O)O1 100648106 HHASRPPPJAXSNL-IQRRUJBNSA-N 315.413 2.622 0 1 DFAF CCNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O 28951003 BJSMXKUJTAKZDJ-UHFFFAOYSA-N 320.201 2.772 0 1 DFAF CC(C)(C)[C@@](O)(C[C@H](O)c1ccc(Cl)cc1)Cn1cncn1 2356856676 SCQIVKOIYXXGEW-GOEBONIOSA-N 323.824 2.832 0 1 DFAF CC(C)(O)[C@@H]1Cc2c(c(C=O)cc3c2[nH]c2cc(O)ccc23)O1 15222067 DHBHSDUKZBZOGA-HNNXBMFYSA-N 311.337 2.914 0 1 DFAF biogenic CCc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc12 72176028 PZZSAGCCWWPBMQ-UHFFFAOYSA-N 306.413 2.998 0 1 DFAF CN1CCCN(C(=O)Oc2ccc(Br)cc2)CC1 43060849 DOTIKDYEWUQJPV-UHFFFAOYSA-N 313.195 2.585 0 1 DFAF Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@@H]1CCCN1 84707307 TYMQXMKYIBDFQI-HNNXBMFYSA-N 320.396 2.602 0 1 DFAF COC(=O)C1=C2CCO[C@H]2[C@@H]2[C@H]1c1ccccc1[C@H](OC)[C@@H]2C 195407235 AKEYOCCPOXZAPE-XMLKSONBSA-N 314.381 2.996 0 1 DFAF COc1ccc([C@H](NC(=O)CC2=CCCC2)C2CC(O)C2)cn1 230595133 XXNXTKMWFUMIIB-JMLCCBQJSA-N 316.401 2.519 0 1 DFAF CN1[C@H]2CC[C@H]1[C@H](c1cncc(I)c1)C2 253639904 XHANNERZOZVNJM-SRVKXCTJSA-N 314.170 2.636 0 1 DFAF COC(=O)c1cccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c12 587081576 CNMXWRYOONQVCM-QMMMGPOBSA-N 304.737 2.809 0 1 DFAF CC(C)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610754 RMKHUHPETPIULU-CRAIPNDOSA-N 314.337 2.741 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc[nH]n2)N1 587796002 PJZFFBMTDCKMJH-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF COC(=O)c1ccnc2[nH]c(COc3cccc(C)c3C)nc12 587563844 JWKMOVAQOXVLMG-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)n1cncn1)CC2=O 587478580 SNQGUSMYEPYLOL-GTNSWQLSSA-N 315.373 2.921 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587086439 KFHDOFDXBKPABL-UHFFFAOYSA-N 317.633 2.812 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2nccc(Cl)c2[nH]1 586966950 NFXUVBAYAZFNCN-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF NC(=O)c1c(F)ccc(OCc2nc3ccccc3[nH]2)c1F 1772632927 SWOZPQQSMQMPMS-UHFFFAOYSA-N 303.268 2.519 0 1 DFAF Cc1cc(NC(=O)c2noc3c2CCC3)n(-c2ccccc2)n1 2465801 NYSRKNQNJBIECK-UHFFFAOYSA-N 308.341 2.910 0 1 DFAF COC(=O)N[C@H](c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O 7992314 MQNDFKIVIVHMHK-WBVHZDCISA-N 303.358 2.721 0 1 DFAF C[C@@H](Oc1ccc(F)cc1)C(=O)OC1C[C@H]2CC[C@H](C1)N2C 102929321 SCYITFBRSZEGAK-MRVWCRGKSA-N 307.365 2.761 0 1 DFAF Cc1noc(C)c1-c1cccc(-n2nnc(-c3ccccn3)n2)c1 28393815 HKTRCOIEEDDPDY-UHFFFAOYSA-N 318.340 2.996 0 1 DFAF COc1ccccc1[C@@H](c1cc(C)ns1)N1CCN(C)CC1 28253484 PQIJZFQAXMLHMY-KRWDZBQOSA-N 317.458 2.797 0 1 DFAF OC[C@H]1CC[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)O1 27318104 AAKYHYMPGLTQDH-HIFRSBDPSA-N 316.405 2.846 0 1 DFAF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@H]2[C@@H]1C[C@@H](O)[C@H]2O 2356434336 NCPYROXCCSZQKY-RPUYLAQPSA-N 308.418 2.743 0 1 DFAF C[C@@H]1[C@H](O)[C@H](O)[C@H]2C[C@]3(C)CC[C@@H]4[C@H]3[C@@]1(CC[C@@]4(C)O)C2(C)C 2356631610 IIHHJQIAZFZTSD-XDSRKYTESA-N 322.489 2.968 0 1 DFAF O=C(O)[C@@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 26493889 VWYAHJVWHHSLSR-KRWDZBQOSA-N 309.321 2.932 0 1 DFAF CCN(CC)C[C@H](c1c(F)cccc1F)N1CCN(C)CC1 28528841 KCFOJPQQBREGFX-MRXNPFEDSA-N 311.420 2.595 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)C(C)C 37538445 LZPFFKBGBPBJAW-JETXNHJQSA-N 309.406 2.554 0 1 DFAF Cc1ccccc1C1=NO[C@@H]2CN(C(=O)c3cccs3)C[C@@H]12 74379422 CNYFHTOEYDLRIU-ZIAGYGMSSA-N 312.394 2.932 0 3 DFAF COc1cc(O)ccc1-c1cc(=O)c2c(O)cc(O)cc2o1 14756820 XOYYLUDQRGDBQP-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic O=S(=O)(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1O 75603730 PWSXHNHIOUAUEJ-NWDGAFQWSA-N 323.336 2.751 0 1 DFAF C[C@](N)(CO)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 40893832 UQKBGOPMXTZJPU-INIZCTEOSA-N 320.776 2.781 0 1 DFAF CNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O 40974484 GVBPXKYLEKRQIC-UHFFFAOYSA-N 305.280 2.917 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)cn2)N1 587752372 CISAFQJNIZCBSG-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn[nH]c1 587593260 INOBTZVMNDFMEQ-RHSMWYFYSA-N 308.293 2.818 0 1 DFAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(Cl)c3[nH]2)c1 587259021 CQSLVDGMCLVPEE-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)s1 587021579 JDKFVWCLSYBIBO-BYPYZUCNSA-N 315.280 2.500 0 1 DFAF O=C1COc2cc3nc(-c4n[nH]c5c(F)cccc45)[nH]c3cc2N1 587177161 AONBQWFLNIWEPF-UHFFFAOYSA-N 323.287 2.576 0 1 DFAF O=C(O)c1ccccc1/C=C\c1nc2c(Cl)ncnc2[nH]1 586878677 GNNHCNWAWXQVQU-WAYWQWQTSA-N 300.705 2.875 0 1 DFAF Oc1nccc2nc(-c3cc(Br)cnc3F)[nH]c12 587178038 MQCQTQIBHNGYDL-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)C1(CCC(F)(F)CC1)NCC2 962929768 XIGVYCSLKAPLHU-UHFFFAOYSA-N 308.372 2.939 0 1 DFAF CC[C@H]1[C@@H]2CCN3CC[C@@]4(C(=Nc5ccccc54)[C@@H]2C(=O)OC)[C@@H]13 169721832 WKSNGSPNQSMRBC-BFSAMKRLSA-N 324.424 2.934 0 1 DFAF CC[C@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1ccccc1 203475543 CTSZCSOFNWPUBW-IRXDYDNUSA-N 324.428 2.961 0 3 DFAF Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1 1857619085 VNDKSSOLKIUTSX-UHFFFAOYSA-N 319.368 2.923 0 1 DFAF C[C@@](O)(c1cccc(F)c1)c1nc(-c2cncnc2)cs1 61927485 RZQQLXQRHNCZGA-OAHLLOKOSA-N 301.346 2.995 0 3 DFAF Clc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3 36276693 NWAQKKDGNVNPDN-UHFFFAOYSA-N 308.838 2.633 0 1 DFAF COc1ccc(-c2ccc3c(c2)CN(C2CN(C#N)C2)C3)cc1F 1911583630 XPYHTRZYISFCFN-UHFFFAOYSA-N 323.371 2.982 0 1 DFAF CCN(CC)C(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373269 MNPXHWSQBIAQIO-INIZCTEOSA-N 323.824 2.938 0 3 DFAF CC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1 238772945 ZBNCCHSTFXTEQU-BLBBIFAFSA-N 306.402 2.951 0 1 DFAF O=C(NC[C@H](O)c1ccccc1)Nc1ccc2nnsc2c1 95582554 NNNVEMUGVAIONS-ZDUSSCGKSA-N 314.370 2.546 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nccn2C)N1 587757473 VSSVTBUQQGCLGQ-SDBXPKJASA-N 324.197 2.945 0 1 DFAF COC(=O)c1cccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c12 586909627 ZDOUADUEQZRKLK-JTQLQIEISA-N 324.336 2.930 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc3ccnn3c1C)O2 587394099 CLVBIPLEGSASIV-SFHVURJKSA-N 322.368 2.809 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(N)nc1Cl)O2 587413908 RBHLDIDAGWQPTA-VIFPVBQESA-N 309.778 2.976 0 1 DFAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cnncc2[nH]1)C(C)(C)C 587206074 UYPLZONCDXDEOR-LBPRGKRZSA-N 319.409 2.835 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(C)(C)O)nc1)O2 587393461 GWSCQJACEVJLOL-OAHLLOKOSA-N 312.369 2.906 0 1 DFAF CCCC(Br)(CCC)c1nc2c[nH]c(=N)[nH]c-2n1 586970454 DYUVFMQTIXYVAG-UHFFFAOYSA-N 312.215 2.907 0 1 DFAF CN1C(=O)C[C@H]2CN[C@](C)(c3ccc(C=O)cc3)c3cccc1c32 963025349 NYOIVGQFIDYGFD-VBKZILBWSA-N 320.392 2.816 0 1 DFAF COc1ccc2c(c1)[C@@](O)(c1ccc(Cl)cc1)N1CCN=C21 13491099 LCWPWPFSABPKJM-KRWDZBQOSA-N 314.772 2.618 0 1 DFAF NCc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 14948272 HZKGSMYOOFRCTE-UHFFFAOYSA-N 320.352 2.580 0 1 DFAF CCSCCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1c1ccccc1 169686754 ZOOFTBYQJWKLNI-KBPBESRZSA-N 320.414 2.824 0 1 DFAF OC[C@H](NCCc1ccccc1)c1ccc(O)c2nc(O)ccc12 1857771423 KZFKIYPVGQHZRN-INIZCTEOSA-N 324.380 2.512 0 1 DFAF COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1 1857765 UPKSFROHRNKAPX-UHFFFAOYSA-N 309.325 2.949 0 1 DFAF CC(C)[C@@](O)(c1ccc2cc(C(N)=O)ccc2c1)c1c[nH]cn1 66066322 TYNRBNIVUWDJAR-GOSISDBHSA-N 309.369 2.554 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64539037 FYCNVEYUQQYGBN-CBBWQLFWSA-N 317.385 2.801 0 1 DFAF CCCN(CCCC(=O)OC)[C@H]1CCc2c(O)cccc2C1 28008833 BONHKBRAWMCTSP-HNNXBMFYSA-N 305.418 2.915 0 1 DFAF COc1ccc(-c2coc3c(OC)c(O)ccc3c2=O)c(O)c1 14759018 ZZBIVTIKNWOQOF-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC)c3o2)cc1 14757469 MRQSJFKGZKPPNM-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CCN(CC)C(=O)C[C@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373265 MNPXHWSQBIAQIO-MRXNPFEDSA-N 323.824 2.938 0 3 DFAF Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC3=O 34114913 PKPNSCZPIWCHMW-UHFFFAOYSA-N 321.380 2.644 0 1 DFAF in-vivo CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@H]1C(=O)O 85592713 SFTQDPVLDKOILY-BORDNMHXSA-N 308.418 2.903 0 1 DFAF in-man Cc1ccnc(Nc2cccc(-c3ccnc(NCCN)c3)n2)c1 84687286 NUAQVTPRWVEKDH-UHFFFAOYSA-N 320.400 2.961 0 1 DFAF Cc1ccc(-c2cccc([S@]3(=O)=NC(=O)[C@H](C)N3)c2)cc1 84689673 ITZBEQGOAOHOQM-LAJNKCICSA-N 300.383 2.922 0 1 DFAF COC1=CC(=O)O[C@H](/C=C/C=C/C=C/C=C(\Cl)C(=O)O)C1 238762740 MNZFRTMXWSABEV-FXCHFOLMSA-N 310.733 2.708 0 1 DFAF Cc1cc(OCCN2CCOCC2)nn1-c1cccc(Cl)c1 95552961 NZWIQLRQJPTXJU-UHFFFAOYSA-N 321.808 2.545 0 1 DFAF COc1ccc(C2=CC3=CC(=O)O[C@@]34C[C@@H]2N2CCCC[C@@H]24)cc1 653696865 NGHRLEYAAAVUEL-NSHGMRRFSA-N 323.392 2.941 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 586951271 VLFZOIMIAMJZSZ-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2c(S)nc(S)nc2[nH]1 586963493 KNLCYFKIAJORKJ-RXMQYKEDSA-N 322.444 2.574 0 1 DFAF N[C@@H](Cc1nc2ccc(CO)cc2[nH]1)c1ccccc1Cl 587057153 NVJQLOMMIIADMJ-ZDUSSCGKSA-N 301.777 2.951 0 1 DFAF COc1cc2c3c(c1)O[C@@](CO)(c1cc(C)ccc1C)[C@@H](C2)C3=O 587453066 XDIUKMSNECJPSB-JXFKEZNVSA-N 324.376 2.947 0 1 DFAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1N 587136069 AZBAWFLCKRPQGQ-UHFFFAOYSA-N 322.246 2.855 0 1 DFAF CCOC(=O)[C@@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442520 PLASNEYONRDAHS-VEVIJQCQSA-N 316.353 2.545 0 1 DFAF Nc1nc(-[n+]2ccc(-c3ccncc3)cc2)nc(Cl)c1Cl 12946899 VZYICIRPQJCKHW-UHFFFAOYSA-N 319.175 2.704 0 1 DFAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1/C=C/c1ccccc1 169690561 DUMIKLKETUSBKO-CWCINCBISA-N 310.357 2.818 0 1 DFAF CC(C)c1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O 206161004 FAKRYWGNYARTHV-UHFFFAOYSA-N 316.357 2.635 0 1 DFAF CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2n[nH]cc12 1857586529 ZBQJHZWQJDQOIW-UHFFFAOYSA-N 317.370 2.697 0 1 DFAF COC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1 1857600021 WDACYIQYHUNYSE-UHFFFAOYSA-N 311.337 2.639 0 1 DFAF CCCNC(=O)[C@]1(C)CCN(Cc2ccc3ccccc3n2)C1 1857611324 NASOKBNJLNYULW-LJQANCHMSA-N 311.429 2.973 0 1 DFAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cccc(F)c1 103884185 IBJHTOQXRGUDLG-BSHRGCEOSA-N 302.309 2.919 0 1 DFAF Cc1ccc(NC(=O)Nn2c(C)nc3ccccc3c2=O)cc1 103284416 ADXYJMILRCZNQX-UHFFFAOYSA-N 308.341 2.789 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61928480 MQGMUPFWCDYDFO-INIZCTEOSA-N 311.328 2.770 0 3 DFAF CCCCc1cc2c(=O)n3cc(C(=O)O)ccc3nc2s1 28003531 HXKCKFTXWRZGPB-UHFFFAOYSA-N 302.355 2.950 0 1 DFAF CCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@@H](N)CO 2356727979 VKNVTBLRNBCIQW-BZSNNMDCSA-N 315.498 2.895 0 1 DFAF O=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21 72315659 RXFBWHUKXZCPCA-UHFFFAOYSA-N 316.382 2.697 0 1 DFAF c1cncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)c1 45365020 YQHWAEYSPGKCMQ-UHFFFAOYSA-N 321.384 2.569 0 1 DFAF OC1CCN(CC2CCN(CCCc3ccccc3)CC2)CC1 45348451 PORQLNFCYUBBRV-UHFFFAOYSA-N 316.489 2.788 0 1 DFAF Cc1ccncc1-n1ccn(-c2ccc3ncsc3c2)c1=O 148669522 LBKOHRGUJNDJCO-UHFFFAOYSA-N 308.366 2.941 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2O)N1 587833623 ORMXGPBSSIQXNQ-GFWSLJDESA-N 314.198 2.863 0 1 DFAF COC(=O)Nc1ccc(-c2nc3nc(Cl)ncc3[nH]2)cc1 587243800 QZNLESARJRYJRU-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(C(=O)O)n1)O2 587393709 KLDZFVSGKOLZIR-KRWDZBQOSA-N 312.325 2.551 0 1 DFAF COc1ccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)c(F)c1 587149993 XRJHFTDOHZFKGW-UHFFFAOYSA-N 312.304 2.883 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(O)c(C)c1O)[C@@H](C2)C3=O 587453299 YDZAMOZTJLJVCW-KPZWWZAWSA-N 312.321 2.904 0 1 DFAF COC1CCC([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CC1 963548014 DDYPXEFIWCSVLN-JFOLYBEZSA-N 319.401 2.546 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@](C)(CC(=O)C3(C)CC3)c3cccc1c32 963017640 DBSHGKDHUGJQMY-CWTRNNRKSA-N 312.413 2.714 0 1 DFAF CCn1ccc([C@]2(C)NCCc3cc4cccc(OC)c4nc32)n1 963061741 VJFFPMZJPBUGAN-IBGZPJMESA-N 322.412 2.869 0 1 DFAF NC(=O)Nc1cccc2c1C(=O)c1c(-c3ccsc3)n[nH]c1-2 13492190 IKQWJXXGBHAZAL-UHFFFAOYSA-N 310.338 2.840 0 1 DFAF CCCC[C@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCC[C@H]1CO 14829774 DBHVIZGJTLWNTC-JDAMANPHSA-N 307.434 2.580 0 1 DFAF COc1ccc2c(c1)C1=C(c3ccccc3)C(=O)O[C@@H]1C[C@H]2O 169328367 PNRSDASMCVWNMM-HZPDHXFCSA-N 308.333 2.969 0 1 DFAF O=C1NN=C(c2ccc3nc(Cc4ccccc4)oc3c2)[C@H]2C[C@@H]12 168858851 WFMKMTAILLRWFK-UONOGXRCSA-N 317.348 2.889 0 1 DFAF C[C@@H]1CN(c2ccccn2)CCN1C(=O)[C@H]1CC[C@H](C)CC1 101685452 GDNKWYGZPSRVTP-OAGGEKHMSA-N 301.434 2.945 0 1 DFAF c1ccc(-c2nnn(-c3cccc(Oc4cccnc4)c3)n2)nc1 28384885 SXOLJLOTQLZXOS-UHFFFAOYSA-N 316.324 2.912 0 1 DFAF Nc1cnc(-c2ccc(C3CCC3)c(OCC(=O)O)c2F)cn1 212128085 IFRAXTKEZDDMNQ-UHFFFAOYSA-N 317.320 2.596 0 1 DFAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(O)CO 40619774 MPCGUKXHLZZYNH-HCXYKTFWSA-N 304.430 2.508 0 1 DFAF Nc1n[nH]c2nc3scc(-c4ccc(Cl)cc4)n3c(=O)c12 49112582 JUZBRIOUTJJXEA-UHFFFAOYSA-N 317.761 2.535 0 1 DFAF O=c1[nH]ccc(Oc2ccccc2)c1I 145642362 KDTTYYCKBXBKQF-UHFFFAOYSA-N 313.094 2.772 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@H]2CC[C@H]1N(C)C2 253697329 FHXPPFXANSSYNK-PKPZWWHKSA-N 324.808 2.570 0 1 DFAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cnncc4[nH]3)cc2N1 587124644 NTGGCYFIMQLTMD-LDWIPMOCSA-N 323.282 2.524 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccnc(Cl)n1)[C@@H](C2)C3=O 587424218 XWWDXXYPNFFPKP-QFYYESIMSA-N 316.744 2.801 0 1 DFAF Oc1nc(O)c2ccc(CCSc3ccc(F)cc3)nc2n1 587369629 MLQNLHUGDGRVLP-UHFFFAOYSA-N 317.345 2.910 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)nn1)CC2=O 587485944 SFEWNFKLVOVZCG-CQSZACIVSA-N 300.314 2.547 0 1 DFAF Cc1cnc2nc(-c3cccnc3SCC(=O)O)[nH]c2c1 586967987 IGAAYGABYGZGAE-UHFFFAOYSA-N 300.343 2.505 0 1 DFAF Cc1cc(Cc2nc3c(O)ncnc3[nH]2)ccc1Br 586977904 VFIKNPZFYJWHIH-UHFFFAOYSA-N 319.162 2.720 0 1 DFAF Cc1ncsc1CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587028004 LPWGBLRYCISLFU-UHFFFAOYSA-N 312.398 2.998 0 1 DFAF CN(C)C(=O)Cc1nc2cc(Br)cc(Cl)c2[nH]1 587196748 BFKRVAAHKDERFP-UHFFFAOYSA-N 316.586 2.610 0 1 DFAF CCOC(=O)[C@@H](CC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443412 VDTKGJLHTMDIEF-SNUQEOBHSA-N 318.369 2.791 0 1 DFAF Nc1nccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077527 VRYUHSQEAGPKQY-GFCCVEGCSA-N 313.748 2.811 0 1 DFAF Cc1cc(N2CCN(C(=O)[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc(C)n1 86074770 MBDXMALUPIKVGO-LZLYRXPVSA-N 311.429 2.559 0 1 DFAF C[S@](=O)CCCCNC(=S)SCc1ccccc1 136713956 SHILGOYVXPZMTK-GOSISDBHSA-N 301.502 2.953 0 1 DFAF COC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccccc1 13536902 XPZSMQUZBOPQAY-UHFFFAOYSA-N 302.326 2.694 0 1 DFAF C[C@]12COCC=C1C[C@H]1c3[nH]c4ccccc4c3CCN1C2=O 205272436 DKZWNGVSFWOEDT-LPHOPBHVSA-N 308.381 2.960 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3ccccc3F)[C@H]12 1857607108 NCGVDJJTGIYUFS-STQMWFEESA-N 300.293 2.817 0 1 DFAF COc1cccc(CC(=O)Nc2ccc([C@H]3CCNC3)cc2)c1 117730674 ZVCDUMVZKVZBGS-INIZCTEOSA-N 310.397 2.953 0 1 DFAF C[C@]1(C(=O)Nc2cccc3cccnc23)CCN1C(=O)CC1CC1 61929007 JBTLGBFEBWKNHW-LJQANCHMSA-N 323.396 2.964 0 3 DFAF OCCCc1ccc2c(c1)[C@@H](CO)[C@H](c1ccc(O)cc1)O2 1645311 CHTIIECQJLRFQJ-AEFFLSMTSA-N 300.354 2.527 0 1 DFAF biogenic CN1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1 38317121 QLRNTKYYDKUMQG-HOTGVXAUSA-N 319.412 2.623 0 1 DFAF COC[C@@H](C)C[C@@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243214 SZNKWUZRWDXZNK-UGSOOPFHSA-N 302.418 2.805 0 1 DFAF Cc1cccc(-c2nc(CN3CCC4(CC3)OCCO4)co2)c1 72182937 DUCJRFPDUUVPBV-UHFFFAOYSA-N 314.385 2.989 0 1 DFAF C[C@@H]1C[C@H](O)CC[C@@H]1NC(=O)NCCCCc1ccccc1 1911574374 RNXIGHSJBVOLTC-OIISXLGYSA-N 304.434 2.858 0 1 DFAF CC1(C)[C@@H](Cn2cnc3c(Cl)ncnc32)CC[C@@]1(C)CO 139146229 JVPZIDBZUKQVTO-BMIGLBTASA-N 308.813 2.915 0 1 DFAF CC1(C)CN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1 144790386 VILLJTFEJYBCOM-UHFFFAOYSA-N 311.316 2.751 0 1 DFAF Nc1nc(C(=O)NCC2CCCCC2)c2cccc(F)c2n1 653795271 OPVPJFZOIIIYNM-UHFFFAOYSA-N 302.353 2.661 0 1 DFAF COc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cc1F 586926402 PHTRCMHVZAZQPJ-UHFFFAOYSA-N 320.345 2.781 0 1 DFAF Fc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1F 587127948 DODVXYAKOXQISS-UHFFFAOYSA-N 322.225 2.883 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccncc1)(c1ncc[nH]1)O2 587396344 JHVGEWMZLJSBIQ-SFHVURJKSA-N 320.352 2.604 0 1 DFAF COc1ccnc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587436704 UMKFEGMAYRWUHU-FZKQIMNGSA-N 311.337 2.762 0 1 DFAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cnncc2[nH]1 587200944 BWFFBNBXKWTBOQ-UHFFFAOYSA-N 319.409 2.934 0 1 DFAF Nc1ccc2c3c1[C@@]1(CCOc4cc(F)cc(F)c41)N(CC3)C2 962951384 GVEQMWDCWWUQOB-GOSISDBHSA-N 314.335 2.945 0 1 DFAF CC(=O)C[C@@]1(C(F)(F)C(F)(F)F)NCCc2ccc(O)cc21 963339731 BDLURECREHIVME-GFCCVEGCSA-N 323.261 2.910 0 1 DFAF Cc1ccnc2c1CCN[C@]2(C)CC(=O)C(F)(F)C(F)(F)F 963075385 RXHNZJXGLXIGOP-GFCCVEGCSA-N 322.277 2.908 0 1 DFAF C/C(=C\[C@@H](C)C[C@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 13356571 ZFJQEOCQSGFKLB-CKBZETQCSA-N 319.401 2.896 0 1 DFAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCc1cccc(Cl)c1 169296090 FGWZQVYETWFODL-XDIZOSLTSA-N 313.828 2.643 0 1 DFAF Nc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1 1857568970 CQVOPNSLELWKJO-UHFFFAOYSA-N 316.368 2.966 0 1 DFAF O=C(NC1=NCCS1)c1ccc(COc2ccccc2)o1 7038878 KSNXEWIPQXQKEA-UHFFFAOYSA-N 302.355 2.691 0 1 DFAF C/C=C1\CN(C)[C@@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 103579678 IXIZTCDEVAKIBV-VSXSQYHRSA-N 324.424 2.562 0 1 DFAF biogenic,in-vitro Cc1ncc(C)n2nc(CCc3c[nH]c(-c4ccccc4)n3)nc12 117873853 ZOBDXJAKAMZBJV-UHFFFAOYSA-N 318.384 2.916 0 1 DFAF COc1cc2c(c3c1C=C[C@@H]([C@H](C)CCC(=O)O)O3)C(=O)OC2 2356484612 BCCLPBUIGXPEGF-SKDRFNHKSA-N 318.325 2.641 0 1 DFAF CC1=C[C@H](O)[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@]1(O)C=CC=CC(=O)O 2356572966 UIZBWUKMTZMEGS-PABZSEOLSA-N 306.402 2.534 0 1 DFAF CC[C@@H](C)[C@H](CO)NC(=O)CCc1cn(C)c2ccccc12 2356746488 AXEYYKLXBYHLMA-CJNGLKHVSA-N 302.418 2.634 0 1 DFAF C[C@H](NC(=O)C1CC1)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356752955 IOBKNESBSWFJEX-QMMMGPOBSA-N 318.304 2.766 0 1 DFAF c1cnc(N2CCCCCCC2)c(CNC[C@@H]2CCOC2)c1 39372135 STCKVNWHJQVKON-INIZCTEOSA-N 303.450 2.978 0 1 DFAF C=C(C(=O)OC)[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O 14502132 LGQRRFSLSUNMQX-GOPGUHFVSA-N 322.401 2.989 0 1 DFAF biogenic CCCNc1cc(-c2ccc(OC)c(OC)c2OC)ncn1 82161688 KHGDSBKVZHHJMI-UHFFFAOYSA-N 303.362 2.991 0 1 DFAF CC(=O)Nc1cc(-c2cccc(O)c2)nc(-n2nc(C)cc2C)n1 40401224 RBRREHKGVIAYOX-UHFFFAOYSA-N 323.356 2.610 0 1 DFAF CCOc1ccc(Cc2c(C)nc3nc(N)nc(N)c3c2C)cc1 45209745 NHDSMQGDXLAIES-UHFFFAOYSA-N 323.400 2.796 0 1 DFAF CCCNc1nc(N2CCC(N3CCCC3)CC2)ncc1C 82203054 WXEZEVIGLWBGRH-UHFFFAOYSA-N 303.454 2.672 0 1 DFAF COc1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2n1 587176208 HPASNIZTURGMCS-UHFFFAOYSA-N 309.304 2.903 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cnc(Cl)cn1)[C@@H](C2)C3=O 587423324 WYLQSAQOVKCYJB-MGPLVRAMSA-N 316.744 2.801 0 1 DFAF COc1ccc(CCCc2nc3ccnc(O)c3[nH]2)c(OC)c1 587929541 WJYDHWJLKNQOFU-UHFFFAOYSA-N 313.357 2.856 0 1 DFAF N[C@@H]1CC[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C1 587247093 VCQZJTOVVMHJNL-CRCLSJGQSA-N 305.691 2.572 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(O)cc(O)c(C)c1O)O2 587405262 VFBKRVTVOSWCKK-AWEZNQCLSA-N 315.325 2.709 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=CO[C@@H](CC)C1=O)CC2=O 587479603 INYURTMPXWORFN-MAUKXSAKSA-N 316.353 2.940 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccncn1 587870522 LGEKPDLRIOVIFI-UHFFFAOYSA-N 312.304 2.566 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587785885 PJAPQFJEEGGICP-RXMQYKEDSA-N 304.243 2.861 0 1 DFAF Nc1ncc(-c2cccc(-c3nc4c(Cl)ncnc4[nH]3)c2)cn1 587254153 HLPQQLNBABEDCH-UHFFFAOYSA-N 323.747 2.713 0 1 DFAF COC(=O)c1ccc(N)c([C@H]2NCCc3ccc(F)c(C)c32)c1 962088928 HBPPWTKAQLMLQR-QGZVFWFLSA-N 314.360 2.738 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CCNc3ccccn3)ccc12 1772611485 ZKOIYIAIKUWYQF-UHFFFAOYSA-N 323.352 2.937 0 1 DFAF C[C@H](C(=O)COc1ccc(-c2ccccc2)cc1)n1ncnn1 1772573020 DHKXCVYJESXMOC-CYBMUJFWSA-N 308.341 2.549 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21 13744648 JPFVXRPCXMSPKU-UHFFFAOYSA-N 320.356 2.615 0 1 DFAF CCc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C 13985683 BKULSIOVOCWIBT-UHFFFAOYSA-N 315.417 2.842 0 1 DFAF O=C1O[C@H](CCc2ccc(O)cc2)Cc2cc(O)cc(O)c21 2356372171 ZNURPHJKHJDQDC-CQSZACIVSA-N 300.310 2.518 0 1 DFAF COc1cc(C(=O)O)ccc1OCc1nc(C)c(C)nc1C 103300856 FDALPZDOVDKOOS-UHFFFAOYSA-N 302.330 2.688 0 1 DFAF COc1ccc(COc2cccc3c2cnc2ncnn23)cc1 103169387 GJJRNIHLCFHOAG-UHFFFAOYSA-N 306.325 2.865 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C 29414555 NNGPMBUGFRTOQN-JZIBPQBNSA-N 322.836 2.849 0 1 DFAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccoc2C)cn1 115731006 XIVNBOPCRNPIRV-UHFFFAOYSA-N 300.318 2.690 0 1 DFAF COc1cc(-c2cc3cc(OC)c(O)cc3oc2=O)ccc1O 73167059 OIWHZVXOTDSTOP-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21 84704453 IQPQNNYSRZGPET-UHFFFAOYSA-N 313.301 2.918 0 1 DFAF COC(=O)c1ccc2nc(CCc3cccc(OC)c3)[nH]c2n1 587931866 QEWOOBNIKNYUCC-UHFFFAOYSA-N 311.341 2.538 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2c1 587144807 BEQHEDNEJXNDDG-UHFFFAOYSA-N 310.281 2.755 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 587405807 YSNOIBKNHJFQKD-YCPBTLNASA-N 313.397 2.852 0 1 DFAF N[C@]1(c2nc3cccc(C(=O)O)c3[nH]2)C[C@@H]1c1ccccc1F 587154628 FEUJHUFNJNMFRQ-PIGZYNQJSA-N 311.316 2.742 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(O)c(C(=O)O)c1)O2 587402751 BTWNEBSECPXLJE-OAHLLOKOSA-N 313.309 2.688 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CCc1cncc(F)c1)[C@@H](C2)C3=O 587426301 AZBAKPPLMDKKKG-CABCVRRESA-N 313.328 2.978 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)NC(C)=O)CC2=O 587470009 KLRCBKZEAPHXMZ-DYZYQPBXSA-N 305.374 2.593 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3OC(C)(C)O[C@H]31)O2 587408334 LXUVJVVKSXGYQQ-UNEWFSDZSA-N 303.358 2.595 0 1 DFAF N=c1[nH]c2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)nc-2c(Cl)[nH]1 587151763 ILNVMLLOPLFENG-RNFRBKRXSA-N 321.718 2.920 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@@H]1CCCS1)NCC2 962925398 MFHGZGNFEAIDNP-RDJZCZTQSA-N 304.459 2.645 0 1 DFAF C[C@@]12CCN(CCO)[C@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]12 12478004 BSIXKFWZOQKKGU-CMYNRUGDSA-N 307.478 2.657 0 1 DFAF CN1CCN(c2cc(-c3ccccc3C(F)(F)F)ncn2)CC1 4268179 YIEQOCFAYKVWIZ-UHFFFAOYSA-N 322.334 2.914 0 1 DFAF O=c1c2ccccc2nc2n1CCc1c-2[nH]c2c(O)cccc12 2356331347 ZJQXOYNZSJVQDA-UHFFFAOYSA-N 303.321 2.807 0 1 DFAF C[C@@H](NC(=O)COC(=O)Cc1ccsc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101936387 ZNUWNITWYXPFOL-GBOPCIDUSA-N 321.442 2.775 0 1 DFAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1c(F)ccc(C)c1F 61905888 LVICDDSHTGZJCH-KRWDZBQOSA-N 324.371 2.794 0 3 DFAF COc1cc2c(cc1O)OC[C@H]1c3ccc(OC)c(O)c3O[C@@H]21 2356421964 AMLIMMLCTQTIQM-QFYYESIMSA-N 316.309 2.725 0 1 DFAF CC(=O)O[C@H]1CC(C(=O)O)=CCC[C@](C)(O)C=CC(C)(C)C1 2356564591 VKGWZSVUBOPCEY-YOEHRIQHSA-N 310.390 2.837 0 1 DFAF Cc1cc(=O)oc2cc(OCCCCCn3cncn3)ccc12 66074792 OGVUCONOCCHEPK-UHFFFAOYSA-N 313.357 2.942 0 1 DFAF COc1cc(O)cc(OC)c1C(=O)CCc1ccc(O)cc1 211223685 VPHMUKKJGLNANV-UHFFFAOYSA-N 302.326 2.931 0 1 DFAF COc1ccc([C@H](N)c2csc(Nc3cnccn3)n2)cc1 74385317 MUWRZYNAEZOEME-AWEZNQCLSA-N 313.386 2.733 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@@H](O)CCC2 143240123 BMTHJJMWAGGHQC-WCQYABFASA-N 308.374 2.814 0 1 DFAF COc1cccc([C@H]2C[C@@H](CN3CCCCC3)C(=O)N2C)c1 96248433 CSGURKIYEFTRHG-DOTOQJQBSA-N 302.418 2.701 0 1 DFAF Cc1cccc(C)c1N=c1c2cncn2c2ccccc2n1N 377841245 AIQRUJJQVYKSQZ-UHFFFAOYSA-N 303.369 2.852 0 1 DFAF NC(=O)[C@@H]1CCCc2c(-c3ccc(Br)cc3)n[nH]c21 299869864 VMUFCTZXBNAMGM-LLVKDONJSA-N 320.190 2.744 0 1 DFAF O=C(COc1cc2ccccc2oc1=O)Nc1ccc(F)cc1 653787770 WLQHXBVJOYYZGU-UHFFFAOYSA-N 313.284 2.950 0 1 DFAF CCc1nc2ccccn2c1NCc1ccc(NC(=N)N)cc1 653796450 YMBFPLIKVZXPDG-UHFFFAOYSA-N 308.389 2.814 0 1 DFAF CCOC(=O)C[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440666 HNVUCPNTGGWPNQ-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccn(CC4CC4)n1)[C@@H](C2)C3=O 587431403 KJEBFCPWXKKXKI-UGSOOPFHSA-N 310.353 2.790 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2c1 587118449 QCCGLDQRDJKDRU-UHFFFAOYSA-N 324.262 2.769 0 1 DFAF CCOc1ncccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435453 GQSUJZCKAMEKTO-CXAGYDPISA-N 311.337 2.978 0 1 DFAF COC(=O)[C@@H]1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400176 OXFXYTKBYLAEHN-DIFFPNOSSA-N 303.358 2.644 0 1 DFAF Ic1cccc2nc(C3=COCC3)[nH]c12 586913036 KRZGSEJYGOKAOQ-UHFFFAOYSA-N 312.110 2.929 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1c[nH]nc1C 963609425 NHDPZFVHZXFITP-BMLIUANNSA-N 301.390 2.533 0 1 DFAF O=C(O)c1cccc2c1CCNC21[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@H]21 963136084 XQPYWORFLSJOJF-WLDWMWROSA-N 307.393 2.504 0 1 DFAF C[C@H]1COc2c3ccc(I)cc3nn21 169302921 WXEAUHXARNLYSO-LURJTMIESA-N 300.099 2.594 0 3 DFAF CC[C@@H](C(=O)C(=O)OC)[P@]1(=O)OC(C)(C)CN1C(C)(C)C 6002090 RSSKYYXCEHZKFI-CWKPULSASA-N 319.338 2.610 0 1 DFAF CN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 6734508 FTDIEBSIUGZEPF-UHFFFAOYSA-N 304.777 2.988 0 1 DFAF O=C1NC(=O)[C@](c2ccccc2)(c2cccc(C(F)(F)F)c2)N1 27523936 MHQZOYSHPMLLDI-HNNXBMFYSA-N 320.270 2.788 0 1 DFAF OCCNCc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1 28896689 XKMZLNMFPLJPKF-UHFFFAOYSA-N 311.410 2.791 0 1 DFAF OCCCc1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2 6006554 CHTIIECQJLRFQJ-FUHWJXTLSA-N 300.354 2.527 0 1 DFAF biogenic NC(=O)N1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 14687795 WEYXUOGKMWIBSS-CYBMUJFWSA-N 308.337 2.616 0 1 DFAF biogenic COc1ccc(C)c2sc(NC(=O)C3=C(C)OCCO3)nc12 84671694 UXIBFAWMQWQKTG-UHFFFAOYSA-N 320.370 2.830 0 1 DFAF COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O 96935170 SPTNBNROFVKBEN-UHFFFAOYSA-N 318.325 2.658 0 1 DFAF N=C1N[C@@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)C[C@@H]2CS1 473135724 TUSBLKXHGGIFCU-RAIGVLPGSA-N 323.849 2.878 0 1 DFAF CN(C)CCCNc1ccc2nc(NCCCN(C)C)oc2c1 299840721 ZCLZXWDIKNFHKI-UHFFFAOYSA-N 319.453 2.555 0 1 DFAF COC(=O)c1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cn1 586896665 HTABFBVNHJQHFE-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc[nH]2)N1 587792039 OAPDGSMEORFILR-JVXZTZIISA-N 310.170 2.935 0 1 DFAF C[C@H]1C[C@@H]1C(=O)c1c(CO)oc2cc(Br)cnc12 587276662 PUYAHCRYLXNSIR-XPUUQOCRSA-N 310.147 2.921 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3cc(N)c(N)cc3[nH]2)cc1 587938110 SHHNSIBLXYDNEG-XXFAHNHDSA-N 312.373 2.573 0 1 DFAF Oc1cccc([C@H](O)c2nc3c(Br)ccnc3[nH]2)c1 586893161 UMKPIJLSFCMPOY-NSHDSACASA-N 320.146 2.508 0 1 DFAF CCOC(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587024575 CMOXROVOJOJGTO-ZDUSSCGKSA-N 301.371 2.849 0 1 DFAF CSCC(C)(C)[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962924641 LCCHYQYFZQRFCW-OAHLLOKOSA-N 306.475 2.964 0 1 DFAF CC1=C(C)n2c(noc2=O)[C@@](O)(c2ccc(Cl)cc2)S1 13475246 OBETWQDICQPKRT-CYBMUJFWSA-N 310.762 2.638 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]c(C)n1 13580265 KARRRKRAFOPOBM-CQSZACIVSA-N 319.430 2.948 0 1 DFAF CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C 13779232 FDDDNMGLWCABNI-UHFFFAOYSA-N 306.431 2.998 0 1 DFAF CO[C@@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O 1857639106 HMYJABZHBWVYJG-AWEZNQCLSA-N 318.325 2.704 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](C(=O)O)[C@@H]2O 13558438 ZJTRULPAEZNZLZ-VMENWCDDSA-N 316.397 2.920 0 1 DFAF CO[C@@H]1CCN2C(=O)c3cc(-c4ccccc4)ccc3NC(=O)[C@H]12 8297108 UJEOLTDLMPJFQX-SJORKVTESA-N 322.364 2.535 0 1 DFAF biogenic CN1C[C@H](CCN2CCC2)Oc2ccc(Cl)cc2C1=S 26275728 FZKQUXBCPAYRMT-LBPRGKRZSA-N 310.850 2.804 0 1 DFAF CCOC(=O)CSc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C 101836216 ZNMKSGIVCSDKRG-RFAUZJTJSA-N 307.419 2.702 0 3 DFAF C[C@@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@@H]2CCOC2=O)C1(C)C 27654059 CWSRXYPRYLCAQK-DSZLRUIBSA-N 314.447 2.991 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O 28896840 NOOXMSAWFFPGAB-WNGLNPKMSA-N 316.441 2.850 0 1 DFAF CCCCC=CC=CC1=C[C@@H]1C(=O)NCCCCCNC(=N)N 2356643000 BLSXMKODFOBQKY-INIZCTEOSA-N 318.465 2.615 0 1 DFAF CC(=CCc1cc(C(N)=O)ccc1N)CCC(CO)=C(C)C 2356687101 DGLVSNIKVGBYHU-UHFFFAOYSA-N 302.418 2.965 0 1 DFAF CO[C@@H]1O[C@@H]2CC=C3CCN(C)[C@@H]3[C@@H]2c2cc3c(cc21)OCO3 14617019 KNJMSCPZQOVPLI-NKGKWGDASA-N 315.369 2.577 0 1 DFAF biogenic Cc1cc(OCCCN2CCOCC2)nc(-c2ccccc2)n1 299828831 HJDSPOTXQZRDDK-UHFFFAOYSA-N 313.401 2.553 0 1 DFAF NCCc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 299862880 KGALNCYLPUEOFS-UHFFFAOYSA-N 306.365 2.711 0 1 DFAF Oc1nc2cc3nc([C@H]4C[C@@H](O)c5ccccc54)[nH]c3cc2[nH]1 586904444 UBMCQAHMYIMDEZ-ZUZCIYMTSA-N 306.325 2.714 0 1 DFAF CC(=O)NC1(c2nc3cc4cn[nH]c4cc3[nH]2)CCC(C)CC1 587234139 GZYZDZUDSNNDKT-UHFFFAOYSA-N 311.389 2.981 0 1 DFAF O=C1CSC[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)N1 587044569 ZBUNKZBOLZFVEW-SECBINFHSA-N 302.186 2.774 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccnc1N(C)C)[C@@H](C2)C3=O 587430481 UIOJKLURYNCGCY-SUMWQHHRSA-N 310.353 2.645 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CNc3ccccn3)ccc12 1772602176 LMLMFGFOGUCTKJ-UHFFFAOYSA-N 309.325 2.547 0 1 DFAF COc1ccc(COC(=O)N[C@@H](C(=O)O)c2ccccc2)cc1 5359886 IQBJCDGWWWEIHU-OAHLLOKOSA-N 315.325 2.747 0 3 DFAF C[C@]12CCC(=O)N[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](C(N)=O)CC[C@@H]12 169357923 RNJIKXUNSNWFNJ-LDNKCZKCSA-N 318.461 2.609 0 1 DFAF CN1C(=O)[C@@H](c2ccc(C#Cc3cccnc3)cn2)CC1(C)C 204408714 SKLUJWCJEMDWKZ-MRXNPFEDSA-N 305.381 2.601 0 1 DFAF CC(C)(Oc1ccc(CNC(=O)c2ccccc2)cc1)C(=O)O 13649318 OGUMPYNHFRIPAW-UHFFFAOYSA-N 313.353 2.859 0 1 DFAF Cc1cc(Cl)ccc1[C@@H](C)S(=O)(=O)c1cccc[n+]1[O-] 27526946 OGZOUIKYJOUFDY-LLVKDONJSA-N 311.790 2.817 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@H](c4ccc(Cl)cc43)[C@H]12 59184144 UKJJKBLWMYINRP-FXUDXRNXSA-N 309.752 2.820 0 1 DFAF COC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C[C@@H]2CC[C@H]1N2 28383091 LMRGRSBZWRBHCS-REWJHTLYSA-N 324.218 2.846 0 1 DFAF C[C@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@@H]2COC(=O)C2)C1(C)C 27706567 JOANSLHIBYRTLW-PVTKRXDGSA-N 314.447 2.991 0 1 DFAF O=C(O)CCCCCC[C@H]1Cc2cc(O)cc(O)c2C(=O)O1 2356690273 QWFOXNSUIHWDNJ-LBPRGKRZSA-N 308.330 2.605 0 1 DFAF CC[C@@H]1[C@H]2CCN3CC[C@@]4(C(=C2C(=O)O)Nc2ccccc24)[C@@H]13 2356765174 XKJUCFICKFIVIV-JRIXGKFYSA-N 310.397 2.823 0 1 DFAF CCC/C(=C\c1ccccc1OC[C@@H](O)CNC(C)C)CO 40466726 BHKMQOUEAZCGNV-OBHPCNEJSA-N 307.434 2.600 0 1 DFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cnncc4[nH]3)cc2N1 587124652 NTGGCYFIMQLTMD-WKEGUHRASA-N 323.282 2.524 0 1 DFAF Nc1ccc(Cc2nc3cc(Br)cc(F)c3[nH]2)cn1 587254577 NXNFZMXUALAYCQ-UHFFFAOYSA-N 321.153 3.033 0 1 DFAF COP(=O)(OC)[C@](C)(COC(C)=O)NCc1ccccc1 1857540947 YAWXHPDMKTVDIK-CQSZACIVSA-N 315.306 2.541 0 1 DFAF COC(=O)c1cc2occc2n1CC(=O)c1cccc(OC)c1 1772639323 HSHIDPUXMWSRGZ-UHFFFAOYSA-N 313.309 2.912 0 1 DFAF C[C@@]1(c2nnc(-c3ccncc3)o2)CC(c2cccnc2)=NO1 12726935 JVOQMCXHWQBVML-INIZCTEOSA-N 307.313 2.566 0 3 DFAF O=C1N[C@H](c2cn(Cc3ccccc3)cn2)Nc2ccccc21 1857745654 DAQXZWLRAXGYSY-QGZVFWFLSA-N 304.353 2.786 0 1 DFAF COc1ccc(C[C@H](C)N(C)C2CCN(C)CC2)cc1OC 757717 XIXZNSFZQYVRTP-AWEZNQCLSA-N 306.450 2.661 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C[C@H](N)[C@H](CC(C)C)CN1CC2 58608855 HTTGVFNTQCNCHU-HYVNUMGLSA-N 318.461 2.996 0 1 DFAF O=NN1[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 102830537 NQYAWVYAHULNLU-FZKCQIBNSA-N 319.320 2.585 0 1 DFAF COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccn1 28119906 WXTKPPHFSJZAJH-UHFFFAOYSA-N 324.336 2.669 0 1 DFAF CC=C(C)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@@H]34)[C@@H]2C1 2356726667 QTXRRQPFTMGEOP-WKULXVSPSA-N 318.461 2.791 0 1 DFAF Cc1ccc(F)cc1C(=O)N1CCC[C@]1(C)C(=O)NCC(C)C 61930015 HSBSKWRALWDVHL-GOSISDBHSA-N 320.408 2.901 0 3 DFAF COc1ccc(C(=O)N2C[C@H]3C(c4ccccc4)=NO[C@H]3C2)cc1 74378728 UXUGEOHZRALTFA-SJORKVTESA-N 322.364 2.570 0 3 DFAF CC(C)(C)OC(=O)C1=NO[C@@H](CCCC[C@@H]2CCC(=O)O2)C1 40976528 LOWIXTSQXFFMFZ-NEPJUHHUSA-N 311.378 2.739 0 1 DFAF CCCN1CCCC[C@]1(C)c1nc2c(C(N)=O)cccc2[nH]1 40980913 TUJCKTUZCVMCML-QGZVFWFLSA-N 300.406 2.773 0 1 DFAF Cc1c(C)c2ccc(OCc3nnc(S)o3)cc2oc1=O 95572289 WOXIEFKOVITRBL-UHFFFAOYSA-N 304.327 2.661 0 1 DFAF C/C=C1\CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(O)cc12 238761030 DRGANSOIESOOTK-WVNRTYKGSA-N 324.424 2.740 0 1 DFAF COc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587127884 CMTHFEVSRYTGGH-UHFFFAOYSA-N 316.271 2.614 0 1 DFAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c(O)ncnc2[nH]1 587926118 HQMMMQBFXMMKEJ-SNVBAGLBSA-N 314.345 2.618 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(O)cccc1OC)[C@@H](C2)C3=O 587440733 AOJREHKUIVMXPA-BBATYDOGSA-N 312.321 2.898 0 1 DFAF CCn1nccc1-c1[nH]c2cc(F)ccc2c1C(=O)C(=O)OC 587636126 RKIPBHKDFDBURH-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586894312 ZWDWDHKTRMBECD-ZBEGNZNMSA-N 308.385 2.992 0 1 DFAF Cc1cnc2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc2c1 587052317 NUUAMZOXSHDDPO-LLVKDONJSA-N 302.765 2.868 0 1 DFAF N[C@@H](N=O)c1sc(-c2cnccn2)nc1Cc1ccccc1 958045391 FQEHDJGLIMKAOX-AWEZNQCLSA-N 311.370 2.915 0 1 DFAF Cc1cc2c(cc1F)[C@]1(CC[C@]3(O)CC(=O)CC[C@@]31C)NCC2 962370790 FAACRCFFWASKMH-FHWLQOOXSA-N 317.404 2.759 0 1 DFAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CSCC(N)=O)C1 13584855 PGEIIWZORYQALB-TZMCWYRMSA-N 312.866 2.594 0 1 DFAF CN(Cc1cn(C)nc1-c1ccccc1F)Cc1nccn1C 13596399 ZKPLTYSHOBGWQP-UHFFFAOYSA-N 313.380 2.592 0 3 DFAF CCN1c2ncccc2-c2ncc(C)n2-c2c(C)cc(=O)[nH]c21 13604206 MBWIZDUMDJNIAP-UHFFFAOYSA-N 307.357 2.711 0 1 DFAF O=C(O)c1nc2ccccc2[nH]c1=Nc1ccc2[nH]ccc2c1 1857746746 WODFPJNXUASCLM-UHFFFAOYSA-N 304.309 2.975 0 1 DFAF N=c1c(Cc2cccs2)c[nH]c(=O)n1-c1ccc(Cl)cc1 101407728 CVHYFIIFHDJLTH-UHFFFAOYSA-N 317.801 2.951 0 1 DFAF CCc1c([C@@H](C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O 28866694 CPXSCMDBZJDCCN-VIFPVBQESA-N 307.344 2.828 0 1 DFAF CC(=O)NCn1cc(-c2ccc(-c3ccc(C)nc3)cc2)c(=O)o1 28524365 KPQBMVZINFNMIP-UHFFFAOYSA-N 323.352 2.572 0 1 DFAF COc1cc2c(cc1O)CCCN1CCC3=CC[C@H](OC)C[C@]321 2356486941 JQXBUOFFMQMBJB-KXBFYZLASA-N 315.413 2.983 0 1 DFAF CC=C1CO[C@H](O)[C@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C 2356496187 FEDYHEMKHJSLQB-KVSMCJPQSA-N 324.424 2.997 0 1 DFAF COCCNC(=O)[C@@H]1CCCN(Cc2cccc(Cl)c2)CC1 61903297 XGFHSKJNTMOFDI-OAHLLOKOSA-N 324.852 2.705 0 3 DFAF COc1cc(CN(C)C(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 118734402 FCLYKBIRHYHGAT-UHFFFAOYSA-N 315.417 2.735 0 1 DFAF O=C(c1cccc(F)c1)N1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1 74379119 HLWJDTAPXBTFHZ-HZPDHXFCSA-N 310.328 2.701 0 3 DFAF CO[C@@H]1C=CC2=CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 14692274 RKCJHMMSHHJAEB-BEFAXECRSA-N 311.381 2.774 0 1 DFAF biogenic Cc1cnn(C)c1CC(=O)NCc1ccc(Cl)cc1Cl 43200451 QHVJIZPPOSJRMX-UHFFFAOYSA-N 312.200 2.894 0 1 DFAF O=C(CSc1nc2ccccc2[nH]1)Nc1cncc(Cl)n1 82053242 YJIOIBAGSQLTEH-UHFFFAOYSA-N 319.777 2.737 0 1 DFAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(Cl)c2[nH]1 587256118 BEPGZBVQVDREQF-SNVBAGLBSA-N 309.797 2.818 0 1 DFAF COc1cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2cn1 587090893 BGVNSOMEDVWSKT-UHFFFAOYSA-N 324.262 2.970 0 1 DFAF Ic1nccnc1-c1nc2ccccc2[nH]1 587186039 FGXYUWYDOADMBY-UHFFFAOYSA-N 322.109 2.625 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn4c(F)cccc4n1)[C@@H](C2)C3=O 587427682 KOARDIILVJIMIH-BBATYDOGSA-N 324.311 2.971 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)CC(=O)c2ccccc21 587403019 BUPYWZZGZSCKHH-IBGZPJMESA-N 321.332 2.593 0 1 DFAF Nc1ncnc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12 587131990 YVROJORXPPBCCI-UHFFFAOYSA-N 301.300 2.817 0 1 DFAF NC(=O)c1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587108748 QQFJOLMGXSSTAQ-UHFFFAOYSA-N 306.247 2.743 0 1 DFAF c1cc2c(ncn3nnc([C@H]4CC[C@H](NCC5CC5)CC4)c23)[nH]1 1772606279 VLGKFAGKBPYESB-JOCQHMNTSA-N 310.405 2.631 0 1 DFAF CCc1cc(CN2C(=O)c3ccccc3C2=O)c(OC)nc1C 5847580 ZSCLJGSDZMBLNY-UHFFFAOYSA-N 310.353 2.757 0 1 DFAF CCO[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)C(C)(C)O 13334704 NJDQYYSORMZHNX-AWEZNQCLSA-N 306.358 2.520 0 1 DFAF biogenic,in-vitro O=C1CCCC2=Nc3nonc3N[C@H](c3cccc(F)c3F)[C@@H]12 1857608495 DGUBQZYQLPTPMW-DGCLKSJQSA-N 318.283 2.956 0 1 DFAF COc1cccc(C2=NN[C@H](c3ccc(Cl)cc3)[C@H]2O)c1 1857743996 LWCWIXJLYHVSGD-GDBMZVCRSA-N 302.761 2.758 0 1 DFAF Cc1nccc(=NCCNc2ccnc3cc(Cl)ccc23)[nH]1 1857745183 TWFYZHICJUFJIR-UHFFFAOYSA-N 313.792 2.933 0 1 DFAF O=C(O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606143 QPRXYFJEAJPNQE-UHFFFAOYSA-N 312.321 2.640 0 1 DFAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1C 775162 GNMYHIXQLPYDRT-YGRLFVJLSA-N 320.364 2.926 0 1 DFAF Fc1ccc(-c2nsc3c(N4CCOCC4)ncnc23)cc1 6767461 VOXDWHPFDXNWSD-UHFFFAOYSA-N 316.361 2.729 0 1 DFAF COc1cccc2cc(C(=O)Nc3cccc(O)c3)c(=N)oc12 26486175 DXVQUEDYSJAXCI-UHFFFAOYSA-N 310.309 2.879 0 1 DFAF Cc1nnn([C@H](CCN(C)C)c2ccc(Cl)c(Cl)c2)n1 58592746 PITLTURAAHWJGU-CYBMUJFWSA-N 314.220 2.829 0 1 DFAF CCN(CC)CCNC(=O)c1nn(C(C)C)c2ccccc12 29571852 WYPDQYUJFVYGAP-UHFFFAOYSA-N 302.422 2.689 0 1 DFAF CC(C)CNC(=O)[C@]1(C)CCCN1C(=O)CCc1cccs1 61905185 KGBPYSGJZFHQRX-KRWDZBQOSA-N 322.474 2.834 0 3 DFAF O=C(O)c1cn(C/C=C/c2ccccn2)c2c(F)cccc2c1=O 71340473 JZBVHWPPVLYQTJ-GQCTYLIASA-N 324.311 2.947 0 1 DFAF O=C1NC2=C(CNC/C2=C\c2ccccc2)[C@H](c2ccccc2)N1 96270607 OIVKBRUUWKWCSL-FYXHJSOBSA-N 317.392 2.981 0 1 DFAF COC(=O)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2n1 586898056 GGONAOMRNRFIEV-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587069398 JQLSGIAKUJVUIF-QMMMGPOBSA-N 315.764 2.747 0 1 DFAF Cc1cccc(C)c1[C@]1(c2ncco2)c2nn(C)cc2CCN1C 963953540 ATOLWLYVVQHZRH-LJQANCHMSA-N 322.412 2.805 0 1 DFAF CSC[C@@]1(C(C)(C)C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547922 CAZZLUFRKBRRQT-YVEFUNNKSA-N 323.458 2.904 0 1 DFAF Cc1c(F)ccc2c1C1(CCN(C(=O)C3CCC3)CC1)NCC2 962092272 MKPONKLDLXCXAR-UHFFFAOYSA-N 316.420 2.898 0 1 DFAF COc1ccc(Cn2cnc3c(Cl)ncnc32)cc1OC 196987281 HUJOFRHMJNGOAB-UHFFFAOYSA-N 304.737 2.545 0 1 DFAF N=C(N)Nc1ccc(NC(=O)c2cccc(Cl)c2O)cc1 13444458 GCOGSDSAQCQNPW-UHFFFAOYSA-N 304.737 2.603 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2 16990385 HRUQCNZVKJAMRO-XJIZNKBASA-N 316.397 2.561 0 1 DFAF biogenic O[C@H](CNCCOc1ccccc1)COc1ccccc1Cl 169325899 DTGQJUYWQCXVCB-CQSZACIVSA-N 321.804 2.748 0 1 DFAF Cn1c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cccc1=O 169699942 QVFOUNHGWVXOGD-UHFFFAOYSA-N 319.364 2.949 0 1 DFAF CN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2 27320147 OUGDNLWJKYDPDQ-UHFFFAOYSA-N 317.396 2.680 0 1 DFAF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1c(F)cccc1F 28460651 MWSDWTFHSLQDQC-UHFFFAOYSA-N 320.339 2.821 0 1 DFAF CCN(CC)[C@H](C)CN1CCc2c(c(=O)oc3ccccc23)C1 27744979 PSVWNTZGRKDRLC-CQSZACIVSA-N 314.429 2.881 0 1 DFAF CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@H]3[C@@H]2C1)OCO5 2356549562 GSMBWDIAFUWBMK-PJIJBLCYSA-N 323.348 2.800 0 1 DFAF Fc1ccccc1CN1CCOC[C@@H](Oc2cccnc2)C1 2356652088 OHPHWEWWMURTGD-INIZCTEOSA-N 302.349 2.501 0 1 DFAF COc1ccc(C(=O)N[C@H]2CCC[C@@H]3CN(C)CC[C@@H]32)cc1 26189109 IBOKCPCSTRHEMU-PVAVHDDUSA-N 302.418 2.545 0 1 DFAF Cc1nc(NCCc2c[nH]cn2)cc(NCc2ccccc2)n1 45228965 UHYYDUSPSCJXQK-UHFFFAOYSA-N 308.389 2.775 0 1 DFAF O=C(NC[C@@H](O)C1CCCCC1)Nc1ccc2nnsc2c1 95580825 FHGYXIVVHQVKKI-CYBMUJFWSA-N 320.418 2.754 0 1 DFAF O=C(NC1CC1)c1c(NO)cc(-c2ccc(Cl)cc2)oc1=O 473153691 CIQYAESCTOHNGC-UHFFFAOYSA-N 320.732 2.654 0 1 DFAF OCC12CCC(c3nc4cc5c(cc4[nH]3)OCCO5)(CC1)CC2 586895582 NVXKNRFYDJJOTP-UHFFFAOYSA-N 314.385 2.918 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 587235146 MDAFFIPOWBMVPT-HUUCEWRRSA-N 321.380 2.991 0 1 DFAF CSc1nccc(-n2ncc3ccc(Cl)cc3c2=O)n1 587654516 KTUILOZRYHDFEV-UHFFFAOYSA-N 304.762 2.551 0 1 DFAF Clc1ncc(-c2nc3ccnc(Br)c3[nH]2)cn1 587086137 TYRFZVCWEYNFEH-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn(C(C)(C)C)nn1)[C@@H](C2)C3=O 587440450 ZSOMBQXGEDCWDB-MEDUHNTESA-N 313.357 2.530 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3c(S)nc(S)nc3[nH]1)C2 586883950 FEFTXJZODFDKQE-BIIVOSGPSA-N 318.427 2.569 0 1 DFAF CC(C)(SCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)O 586959338 MASCGTJTWQJJEG-UHFFFAOYSA-N 322.386 2.821 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(OC)c(F)cc3[nH]2)cn1 587244448 FOQJBADZHVRQFD-UHFFFAOYSA-N 316.292 2.951 0 1 DFAF CCNC(=O)N1CCN(c2cccc3ccc(OC)cc23)CC1 13488647 OPPSGVVVPMGBPQ-UHFFFAOYSA-N 313.401 2.700 0 1 DFAF CS(=O)(=O)N1C[C@]2(c3ccccc3)C[C@H]1Cc1ccccc12 205715597 ZQZLLGCHHWTSLC-AEFFLSMTSA-N 313.422 2.563 0 3 DFAF CN1C(=O)[C@@H](c2ccc(C#Cc3ccc(F)cc3)nn2)CC1(C)C 208561236 ABSPBXVLXKIHEO-MRXNPFEDSA-N 323.371 2.740 0 1 DFAF O[C@@H](c1cc(-c2cncnc2)nc2ccccc12)[C@@H]1CCCCN1 1857604121 BJPOLBPJTJNIBE-HKUYNNGSSA-N 320.396 2.867 0 1 DFAF COC(=O)/C(=C/O[C@@H]1C=C(C)C(=O)O1)c1ccc(Cl)cc1 1857647342 AXEGBXNXRYUJAK-RPHSKFLZSA-N 308.717 2.700 0 1 DFAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@H]1CCCC[C@@H]1O 4214653 LQYBHCQQXUNUQQ-GRDNDAEWSA-N 310.438 2.769 0 1 DFAF CC1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1 6823500 LZLAUUWADFKBCJ-UHFFFAOYSA-N 301.346 2.697 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@@H]53 101699956 SSQDVMAIIMMISV-AWFLIRDTSA-N 309.409 2.994 0 1 DFAF CCCC=C[C@H]1CC(=O)c2c(OC)cc(CO)c(C(=O)O)c2O1 2356383788 YUKNKKWYYXDAGR-NSHDSACASA-N 320.341 2.576 0 1 DFAF O=C(O)CN1C(=O)[C@@H](Nc2ccccc2)CCc2ccccc21 53313946 PCAGUNTYOILENZ-HNNXBMFYSA-N 310.353 2.531 0 1 DFAF CC(C)CNC(=O)C=CC=CCC[C@H](O)C=CC=C[C@@H](C)O 2356454801 YBWQRWPZQDEHEI-SJORKVTESA-N 307.434 2.505 0 1 DFAF NC[C@H]1C[C@]1(C(=O)N1CCCc2ccccc21)c1ccccc1 29128046 NUAPUMDPHIFPBC-XLIONFOSSA-N 306.409 2.882 0 1 DFAF CCCCNC(=O)[C@]1(C)CCN1C(=O)CSc1ccccc1 61907522 XNVAHYGWLXANMK-KRWDZBQOSA-N 320.458 2.686 0 3 DFAF COC[C@@H](C)Nc1cc(-c2cc(OC)ccc2OC)ncn1 82161468 RBKUWJGCIMDRQA-LLVKDONJSA-N 303.362 2.608 0 1 DFAF CC(C)Oc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149921540 DNPJSZFCXWYUTA-INIZCTEOSA-N 314.389 2.668 0 1 DFAF C[C@H]1c2[nH]c3cc(Cl)ccc3c2C[C@@H]2C(=O)N(C)C(=S)N12 95587973 JYLLHTMAAUPVJU-JVXZTZIISA-N 319.817 2.866 0 1 DFAF C[C@@]1(c2cccc(Br)c2)N=C(N)[C@H]2CCCCN21 96906044 QLBZERIANABSLV-TZMCWYRMSA-N 308.223 2.847 0 1 DFAF COc1cc(Oc2c(OC)cc(O)cc2OC)cc(O)c1OC 238753309 CWPFKCXRZMQTPA-UHFFFAOYSA-N 322.313 2.925 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3nc(C)nn13)O2 587395328 PUGCXZHMQONNRS-HNNXBMFYSA-N 308.341 2.635 0 1 DFAF N[C@@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@H]1c1ccccc1F 587155328 WZMWNAXDQBLPPO-XYZCENFISA-N 323.331 2.625 0 1 DFAF COc1ccc(Cc2nc3nc(Cl)c[nH]c-3n2)cc1OC 587927058 NKRFXETXMDPSCE-UHFFFAOYSA-N 304.737 2.566 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(C1(C(=O)O)CC1)CC2=O 587491465 WDCAIEBVLXLHCK-INIZCTEOSA-N 304.342 2.933 0 1 DFAF COCC[C@@]1(C2CCOCC2)CC(=O)c2cc(C)cc(N)c2O1 587411814 KPDIJPRXZHCQRF-SFHVURJKSA-N 319.401 2.744 0 1 DFAF CCOC(=O)[C@@H](F)[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587382957 PWKCHLOXKFOEOZ-GDBMZVCRSA-N 309.337 2.592 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccn1)(c1ncc[nH]1)O2 587396746 ORTXSQPMBSOUFD-SFHVURJKSA-N 320.352 2.604 0 1 DFAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccnc(O)c2[nH]1 587175155 QHABNVMTQBKJLY-NSHDSACASA-N 311.320 2.526 0 1 DFAF Cc1c(Br)cc2[nH]c(-c3ncc(N)cn3)nc2c1C 587252772 LMSZRSVBROFNKZ-UHFFFAOYSA-N 318.178 2.981 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccncc1OC)[C@@H](C2)C3=O 587436298 NCORIOMFEPCTRC-UGSOOPFHSA-N 311.337 2.762 0 1 DFAF Nc1nonc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103866 BXDAJFWBOQNOLT-UHFFFAOYSA-N 314.304 3.078 0 1 DFAF CC[C@]1(C2(C(=O)OC)CCC2)NCCc2c1c(C(C)C)nn2C 962915585 AMVMMMMXYSHCKO-SFHVURJKSA-N 319.449 2.638 0 1 DFAF C=CC(=O)N(CC(=O)OC)c1nc(-c2ccccc2)cs1 1857546189 OQCZFZUPBPEXER-UHFFFAOYSA-N 302.355 2.502 0 1 DFAF O=c1c(Cc2cccc(Cl)c2)c(C2CC2)[nH]c2ncnn12 142887695 OTRWOBVXEPACEI-UHFFFAOYSA-N 300.749 2.539 0 1 DFAF Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCOC3)s1 1772652522 VPAVIJLHEQXUFJ-UHFFFAOYSA-N 322.411 2.542 0 1 DFAF O=c1[nH]c2ccc(Cl)cc2n2nc(-c3cccs3)nc12 13677389 STQFYEMJERDQPY-UHFFFAOYSA-N 302.746 2.953 0 1 DFAF O=C(NC1CCCCC1)OCc1cn(-c2ccccc2)nn1 1857763793 LMLUOIFVFGWMSX-UHFFFAOYSA-N 300.362 2.826 0 1 DFAF CC[C@H](C)NC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C 6797155 HTYHDIHVLKWDEN-JTQLQIEISA-N 308.403 2.556 0 1 DFAF c1ccc(COc2cccc(OCCCc3nnn[nH]3)c2)cc1 28218364 ZQRYBRXGMJTKBT-UHFFFAOYSA-N 310.357 2.790 0 1 DFAF C[S@@](=O)(Cc1sc(Cl)nc1C(F)(F)F)=NC#N 103215638 LYPCBOQAEJZUNY-QGZVFWFLSA-N 303.718 2.894 0 1 DFAF O=C(O)Cc1ccc(NC(=O)c2cc3cc(O)ccc3[nH]2)cc1 27550887 XLYNZECTLOJVEQ-UHFFFAOYSA-N 310.309 2.753 0 1 DFAF N[C@H]1C[C@H]1c1ccc(OCCCC(=O)NCc2ccccc2)cc1 103230197 FOCFCEFLGCXBFK-OALUTQOASA-N 324.424 2.977 0 1 DFAF Nc1nc(N)c2c(n1)CC[C@H](CNc1cccc(Cl)c1)C2 28127071 INIMYGQHGBIDJT-VIFPVBQESA-N 303.797 2.511 0 1 DFAF COc1cc(-c2nc(CN3CCCC3)co2)cc(OC)c1OC 72185899 IGHHKGINDHPGCF-UHFFFAOYSA-N 318.373 2.963 0 1 DFAF COc1cccc(-c2ccc(C(=O)NC3(C)CN(C#N)C3)cc2)c1 1911576299 KQFRGELNXYLXGB-UHFFFAOYSA-N 321.380 2.647 0 1 DFAF COc1ccc2c(c1)c(CC(=O)O)c(C)n2C1CCN(C)CC1 35080033 IOZBTRWZQXAOSX-UHFFFAOYSA-N 316.401 2.852 0 1 DFAF c1nc(NCC2CC2)c2nc(C3CC3)n(C[C@H]3CCCO3)c2n1 82185285 BLNKXHGWGBHKSF-CYBMUJFWSA-N 313.405 2.705 0 1 DFAF COc1ccc(C(C)(C)NC[C@H](O)COc2ccccc2)cc1 40412630 JGCZHVWQVJRDGT-INIZCTEOSA-N 315.413 2.960 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn4cccc(F)c4n1)[C@@H](C2)C3=O 587430117 YEIZVJJLPWLXKR-GTNSWQLSSA-N 324.311 2.971 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2ccnc(Br)c2[nH]1 587960805 MYXYYTMXNRXUKD-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF C[C@H](CCc1nc2c(Br)ccnc2[nH]1)CC(=O)O 587960105 FMXWNFPZVZXKAN-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Fc1cc2[nH]c(C[C@@H]3COCCO3)nc2cc1C(F)(F)F 586909840 JLXJRHDNCRURJX-SSDOTTSWSA-N 304.243 2.679 0 1 DFAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccnc(O)c2[nH]1 587040995 RQRAVDTWRUTWAL-VIFPVBQESA-N 322.390 2.646 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](CC(=O)O)[C@H]1C)O2 587406007 CHNUGWUNJOXFNJ-AGKHESDQSA-N 303.358 2.802 0 1 DFAF CC(C)c1ccc(OC[C@H](O)CN2C[C@H](C)O[C@@H](C)C2)cc1 169304187 QNIGLMISXJYUPM-YQQAZPJKSA-N 307.434 2.659 0 1 DFAF Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1 1629416 AKLPEUDSMPZKCA-UHFFFAOYSA-N 323.787 2.938 0 1 DFAF COc1cc(CNC(=O)CCCCC=C[C@H](C)O)ccc1O 2356330295 HXWCCFFONCLBHK-ZDUSSCGKSA-N 307.390 2.514 0 1 DFAF COC(=O)[C@@H](C)Oc1ccc(N(C)c2ncc(Cl)cn2)cc1 29307627 UGZMLVLGLMSTCZ-SNVBAGLBSA-N 321.764 2.838 0 1 DFAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(N)=O)C1 28465029 PGEIIWZORYQALB-OCCSQVGLSA-N 312.866 2.594 0 1 DFAF COc1ccc2[nH]c3c(c2c1)[C@H]1c2cccc(CO)c2[C@]1(O)CC3 26576504 KGGMFKLTIKBKFD-WOJBJXKFSA-N 321.376 2.948 0 1 DFAF COc1ccc([C@H]2C[C@@H](c3ccc(O)cc3)NN2C(C)=O)cc1 28122365 VXZONNFKCWGVRK-ZWKOTPCHSA-N 312.369 2.940 0 1 DFAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(C(=O)O)[C@]2(C)CCCC(C)(C)[C@H]12 2356838441 LZUDZOLXRBNZFJ-QALIKGEPSA-N 312.406 2.606 0 1 DFAF CNC(=O)[C@@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1 1911578670 YTJUPXQOMITYNX-MRVPVSSYSA-N 306.715 2.931 0 1 DFAF CN1CC[C@@H](c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1 49073297 OSCYHTCDAZYCLV-CQSZACIVSA-N 320.396 2.748 0 1 DFAF O=C1C[C@H](c2ccccc2)Cc2nc(N3CCOCC3)sc21 40880853 PXHHIYYSNZMGJO-CYBMUJFWSA-N 314.410 2.892 0 1 DFAF Oc1ccc(Nc2ncc(F)c(NC[C@H]3CCCO3)n2)cc1F 299852023 MEVMFHPNZKIKCM-SNVBAGLBSA-N 322.315 2.795 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCOc4cc(O)ccc41)[C@@H](C2)C3=O 587454565 ULOWPSLDFDYELK-IFXJQAMLSA-N 324.332 2.826 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4c1OCCO4)[C@@H](C2)C3=O 587450824 GPKZVXTUSPUKAM-SCLBCKFNSA-N 324.332 2.955 0 1 DFAF CCOc1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)ccc1C 587778121 JRTSBOJHNOTOQT-UHFFFAOYSA-N 303.753 2.745 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)OCC(=O)N3)O2 587402189 VQCAQPKUNHRCOQ-OAHLLOKOSA-N 324.336 2.615 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@H]2c1cccc2nsnc12 963118328 BXOXFVGJFJLXGY-AWEZNQCLSA-N 311.366 2.625 0 1 DFAF CON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C 1772641708 MIJBCTJKRMUSHY-JSGCOSHPSA-N 312.410 2.624 0 1 DFAF CN(Cc1ccccn1)c1cc(C(=O)Nc2ccccc2)ncn1 1772575635 KVOLOJCUMDMAFH-UHFFFAOYSA-N 319.368 2.760 0 1 DFAF CCn1nc(-c2cccc3ccccc23)cc1-c1nnnn1C 1772590335 DGHAETRIZAUHNA-UHFFFAOYSA-N 304.357 2.914 0 1 DFAF O=c1cc(Cc2c(F)cccc2F)nc(NC2CCCC2)[nH]1 11329202 KBEMBRRTXOGSLG-UHFFFAOYSA-N 305.328 2.993 0 1 DFAF COc1cccc(Oc2ccc3c(c2)C[C@H](N)c2nncn2-3)c1 169329616 VUOKVRGWZSAQBI-HNNXBMFYSA-N 308.341 2.624 0 1 DFAF CC1=NC(=O)N[C@H](c2ccc(N)cc2)[C@@H]1C(=O)OC1CCCC1 169719520 WYGQGOICQOPBSP-HUUCEWRRSA-N 315.373 2.596 0 1 DFAF COc1ccc2cc(C(=O)N[C@@H](C)c3ccncn3)cnc2c1 1857613799 XZBFTNHGSVBGRM-NSHDSACASA-N 308.341 2.524 0 1 DFAF O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccncc1 1857654967 JTCBCDHSPFWEGS-UHFFFAOYSA-N 318.380 2.821 0 1 DFAF CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(C)(C)O[C@]34[C@H](CO)CO[C@@H]1[C@@H]24 2356409629 OCXMPIIXPZZNOJ-MIJZHBPMSA-N 308.418 2.506 0 1 DFAF COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C2(C)C 103245002 CYTHNKDOLVBSLE-UHFFFAOYSA-N 317.433 2.840 0 1 DFAF OCc1ccc(-c2nn(Cc3ccccc3F)c3ncncc23)o1 27876886 XXKCYVPTCPBOCP-UHFFFAOYSA-N 324.315 2.766 0 1 DFAF CCOc1ccccc1-c1nc2c(nc3c(C)cccn32)c(=O)[nH]1 28522978 QHVMOVUXRRBKHY-UHFFFAOYSA-N 320.352 2.945 0 1 DFAF Cc1ccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)o1 115731927 IQHXYOQVDXUYRL-UHFFFAOYSA-N 300.318 2.690 0 1 DFAF CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 28897019 JHEIOMRPOHPNOC-UHFFFAOYSA-N 318.332 2.896 0 1 DFAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CCC1=C[C@](C)(C(=O)O)CC[C@@H]12 2356630872 HXFBBHLEAOYWHB-SBNFWVCTSA-N 322.445 2.982 0 1 DFAF CC[C@@H]1C[C@]2(CC)OC(=CC(=O)OC)[C@]3(CC)OC(=O)[C@@H]1[C@H]23 2356641250 KDYHKOBFPGRFTR-KKYGMFAVSA-N 308.374 2.590 0 1 DFAF OC1CCN(c2ccc(-c3ccc(Cl)c(F)c3)nn2)CC1 27203173 MAIIOHVCDUYSRZ-UHFFFAOYSA-N 307.756 2.897 0 1 DFAF COc1c2c(nc3ccccc13)OC(C)(C)[C@@H](OC(C)=O)C2 15252855 DWWHRQMMYJRKFF-AWEZNQCLSA-N 301.342 2.889 0 1 DFAF biogenic COc1ccc2nc(C)c3c(C)nc(-c4cccn4C)n3c2n1 73196000 QLMQWJMFOGJTAL-UHFFFAOYSA-N 307.357 2.908 0 1 DFAF Cc1cccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)c1 473135885 VAIIXHYXHDXLAS-UHFFFAOYSA-N 308.385 2.525 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3ccnn3c1C)O2 587394095 CLVBIPLEGSASIV-GOSISDBHSA-N 322.368 2.809 0 1 DFAF Cc1nn(Cc2nc3cnccc3[nH]2)c(C)c1Br 586979135 QWCZZXOTBUYRFU-UHFFFAOYSA-N 306.167 2.582 0 1 DFAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C)cnc2[nH]1)C(C)C 586932511 GLTUYQMREDWIAK-CYBMUJFWSA-N 324.450 2.683 0 1 DFAF COc1cncc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587016144 HESZSMXAIKGTEJ-JTQLQIEISA-N 302.359 2.942 0 1 DFAF Nc1ncccc1Cc1nc2ccc(Br)cc2[nH]1 587254538 LUXFSRRQMPSKLP-UHFFFAOYSA-N 303.163 2.893 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncn4ccccc14)[C@@H](C2)C3=O 587436407 PZYILEGOYCHKPN-KPZWWZAWSA-N 306.321 2.832 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1sc(O)nc1C)[C@@H](C2)C3=O 587449831 HRPKTGZOUXEZEA-MGPLVRAMSA-N 317.366 2.829 0 1 DFAF COc1cc2c3c(c1)OC1(CCN(CC(F)F)CC1)[C@@H](C2)C3=O 587423152 RLVUFAYCWITPFF-LBPRGKRZSA-N 323.339 2.542 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc[nH]2)N1 587789174 CMTKISQNZAUMEQ-MADCSZMMSA-N 310.170 2.935 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc2c1 587249607 PDDLFHZNODPMMW-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1conc1C)N(C)[C@@H](C)C2 962634130 PZQMODWYRCIWRB-DYZYQPBXSA-N 302.374 2.966 0 1 DFAF CC(=O)N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1 207689129 NFPUARSXIMWASK-GOEBONIOSA-N 306.793 2.934 0 1 DFAF in-vitro COc1ccc([C@H](C)C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)cc1 29404095 VZQHPEXVJMIOGM-NTIGPLPUSA-N 303.402 2.967 0 1 DFAF CCOC(=O)N1C[C@@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899489 XQTIUFQYVZLZLB-CMPLNLGQSA-N 303.189 2.876 0 1 DFAF CCCC[C@H](C)[C@@H]1[C@H]2C=C[C@@H]3[C@H](C)[C@H](O)[C@@H](O)[C@@H]3[C@@]1(C)OC2=O 2356787938 BTXBETBEKXAOJM-BNDFRCECSA-N 322.445 2.534 0 1 DFAF CSc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587410079 KQONFTYFCFULDL-ZDUSSCGKSA-N 301.371 2.796 0 1 DFAF C[C@H](F)[C@H](N)c1nc2ccc(I)cc2[nH]1 587123388 ITOGPCUYGODBOU-CDUCUWFYSA-N 319.121 2.525 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN[C@@H]4CCCC[C@H]41)[C@@H](C2)C3=O 587442418 WPUZSTWOYPWWLF-GJRWTSMGSA-N 313.397 2.734 0 1 DFAF COCc1cnc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 587452195 RFTLDVGWLNNFLQ-ABAIWWIYSA-N 317.366 2.787 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn(C)nc1C(F)F)[C@@H](C2)C3=O 587423607 UCTUUDVUQHRFMY-VFZGTOFNSA-N 320.295 2.855 0 1 DFAF COc1ncc(F)cc1-c1nc2cnc(Br)cc2[nH]1 587176594 XFMRQLGWXTXEQL-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1nn(C)cc1Cl)[C@@H](C2)C3=O 587423003 SDPBFMUQKCURAP-MGPLVRAMSA-N 318.760 2.745 0 1 DFAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586904215 RYSDZDQSRYOARR-BXUZGUMPSA-N 312.300 2.969 0 1 DFAF Cc1cnc(Cl)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc12 587256928 VPIINBRLCYKKPF-SECBINFHSA-N 324.812 2.521 0 1 DFAF COc1ccc(OC)c(-c2nc3ccnc(OC)c3[nH]2)c1OC 587928201 XZCVMTQTQAQGRF-UHFFFAOYSA-N 315.329 2.659 0 1 DFAF Cc1sc2c(c1C)CCN[C@]21C(=O)N(C)c2ccc(F)cc21 963033040 WRXCIAXPJBCJKY-KRWDZBQOSA-N 316.401 2.870 0 1 DFAF CC(C)C1=CC=C[C@@]2(C(=O)C1)c1ccsc1CCN2C(N)=O 962717332 UFOQTNWNGDLBBA-KRWDZBQOSA-N 316.426 2.992 0 1 DFAF NCc1ncc(S(=O)(=O)c2cccc3ccccc23)s1 1857567050 HVRXAQPUMHOWHY-UHFFFAOYSA-N 304.396 2.588 0 1 DFAF CN(CCO)c1ccnc(Nc2cccc(C(F)(F)F)c2)n1 1772634882 CFKNZILOMYJSAV-UHFFFAOYSA-N 312.295 2.668 0 1 DFAF CCOC(=O)[C@@H](C)n1nc(-c2ccc(Cl)cc2)ccc1=O 5388431 KFFSHFUVHAHEMB-SNVBAGLBSA-N 306.749 2.688 0 1 DFAF CCCc1noc(CN2CCC([C@@H](C)N3CCCC3)CC2)n1 12431534 OBXWOSWXQBEAGB-CQSZACIVSA-N 306.454 2.718 0 1 DFAF CCc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1 13489767 YIZQFYJLGSWDCP-UHFFFAOYSA-N 315.373 2.757 0 1 DFAF C[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc2ccccc2[nH]1 13588045 CZLMIZVEIHUJMW-ZBEGNZNMSA-N 306.369 2.541 0 1 DFAF O=c1cc(Cc2ccccc2)nc2nc(Cc3ccccc3)[nH]n12 1857564665 ZANWSCYBEZAQPM-UHFFFAOYSA-N 316.364 2.599 0 1 DFAF COc1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12 3816770 RKOOSMKPTWUEAK-ZDUSSCGKSA-N 316.426 2.734 0 1 DFAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1 100081615 VQWUXYUJLOWNIP-JTQLQIEISA-N 311.316 2.733 0 1 DFAF O=C(c1ccc2[nH]nnc2c1)N1CCC[C@H]2c3ccccc3C[C@@H]21 117622205 SEWVRCMUYTXERD-YJBOKZPZSA-N 318.380 2.902 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)CCc2ccccc2)C1 61930012 TXUDSVQLDIVCBT-GOSISDBHSA-N 303.402 2.811 0 3 DFAF COc1cc2c(cc1OC)[C@@]13C=C[C@H](OC)C[C@H]1N(CC3)C2 14587206 WFMPBYKDVOTCEI-VHSSKADRSA-N 301.386 2.504 0 1 DFAF biogenic CCC[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C 49047288 WYSWMHFXVFMYFI-ZDUSSCGKSA-N 312.435 2.735 0 1 DFAF Cc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1 221716990 QNWAWMYUVHCJOJ-UHFFFAOYSA-N 323.400 2.843 0 1 DFAF COc1cc2c(c3oc(CCCO)cc(=O)c13)C=CC(C)(C)O2 95556765 YMUXHGHBMNSFNG-UHFFFAOYSA-N 316.353 2.911 0 1 DFAF C1CCN2C[C@@]34C[C@@H](C[C@@H]5CCCN([C@H]6CCC[C@H]3N6)[C@@H]54)[C@H]2C1 254224061 MRLGBUWOAFGOBH-YQXKYMSPSA-N 315.505 2.813 0 1 DFAF O=C1Nc2ccc(F)cc2[C@@]1(O)c1c[nH]c2ccc(F)cc12 299825960 DFEUULWUVRJUIL-MRXNPFEDSA-N 300.264 2.634 0 1 DFAF CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Sc1ccccc12 653915698 ZWQQKQUROAWFED-KOZDUTSQSA-N 300.379 2.942 0 1 DFAF CN(C)C(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587168364 GYGMFRZXNSHDNE-UHFFFAOYSA-N 313.332 2.983 0 1 DFAF N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@H]1c1ccccc1F 587155318 WZMWNAXDQBLPPO-HUTHGQBESA-N 323.331 2.625 0 1 DFAF Nc1cc(-c2nc3cnc4ccccc4c3[nH]2)ccc1CC(=O)O 587250725 YCOHTLKXIZYTAK-UHFFFAOYSA-N 318.336 2.987 0 1 DFAF CCO[C@H](C)c1nc(C)c(-c2nc3cnnc(O)c3[nH]2)s1 587013937 DANTYERADCKFLB-SSDOTTSWSA-N 305.363 2.588 0 1 DFAF O=C(O)COCc1nc2ccc(OCc3ccccc3)cc2[nH]1 587562945 JVCFDSLKMGYNNR-UHFFFAOYSA-N 312.325 2.743 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccn(C)n2)N1 587764190 OTWYTJRQMVPNJU-XLKFXECMSA-N 324.197 2.945 0 1 DFAF COCCn1cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587391417 RIGKKAKVXYZYMB-MRXNPFEDSA-N 300.358 2.732 0 1 DFAF Cc1cc2c(cc1O)[C@@]1(CCC[C@@H]1C(C)C)N[C@H](C(=O)O)C2 963527655 PWRYCRDRXFBJEV-XUWXXGDYSA-N 303.402 2.951 0 1 DFAF O=C1C[C@H](Cc2ccccc2)N1C(=O)NCCc1ccccc1 13780476 NVQYETKLHIBPLH-KRWDZBQOSA-N 308.381 2.782 0 1 DFAF Fc1ccc(CNC(=S)N2CCC(c3cnc[nH]3)CC2)cc1 13808021 RAVWSDBKOUFCOS-UHFFFAOYSA-N 318.421 2.803 0 1 DFAF Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2OC1 169320256 HMIDKKJOJJNVSM-UHFFFAOYSA-N 305.337 2.987 0 1 DFAF NC(=O)c1ccc2[nH]nc(-c3cccc(NC(=O)C4CC4)c3)c2c1 164821996 SLKJKJNXEBHTCZ-UHFFFAOYSA-N 320.352 2.677 0 1 DFAF O[C@@H](c1cc(-c2cncnc2)nc2ccccc12)[C@H]1CCCCN1 1857604123 BJPOLBPJTJNIBE-MJGOQNOKSA-N 320.396 2.867 0 1 DFAF CCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1 103196316 JYCULIPCAXJBKM-UHFFFAOYSA-N 321.808 2.965 0 1 DFAF C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(F)c4)c23)CCO1 224879370 WZOCVLIZBXKCIZ-NSHDSACASA-N 312.348 2.989 0 1 DFAF CO[C@H]1C(=O)N(SC)[C@H]1c1ccc(Br)cc1 40428735 VLXPTKMRNCGCEV-VHSXEESVSA-N 302.193 2.625 0 1 DFAF COc1ccc(C(=O)N2C(=O)O[C@H](c3ccccc3)C2=O)cc1 84654402 ACZZFTFNDINVDC-CQSZACIVSA-N 311.293 2.556 0 1 DFAF O=C1N[C@@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)n[nH]c21 199729864 YTZBRGQUBQUTNJ-HNNXBMFYSA-N 319.320 2.638 0 3 DFAF O=C(O)C[C@@H](NC(=O)c1ccncc1)c1ccccc1Cl 261190181 YVVWJSIGNPKQTQ-CYBMUJFWSA-N 304.733 2.681 0 1 DFAF CCNC(=O)CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587230066 GVFNEYNWLKXTTK-UHFFFAOYSA-N 321.380 2.863 0 1 DFAF CC[C@H]1CNC(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587521423 CCWIPDNBRQWOQN-DJJJIMSYSA-N 313.397 2.816 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc12 586885500 BQSXCWQYWZDFDD-QLJPJBMISA-N 310.382 2.719 0 1 DFAF CC(C)[C@@](C)(O)c1nc2c(F)cnc(Br)c2[nH]1 586892247 WEBCYLILHFFZFX-LLVKDONJSA-N 302.147 2.723 0 1 DFAF Clc1ncc(-c2nc3nc(Br)c[nH]c-3n2)s1 587023140 KYAZKCYNQLYSCC-UHFFFAOYSA-N 316.571 2.844 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncn2C)N1 587751754 AOMGWUSCXXFCKT-CLAHSXSESA-N 324.197 2.945 0 1 DFAF O=c1c2ccc(Cl)cc2ncn1Cc1ccc2c(c1)OCO2 12360746 NLHNPDNGRZRUAT-UHFFFAOYSA-N 314.728 2.827 0 1 DFAF CCc1cccc(CC)c1-n1c(=O)c2ccccc2n(C)c1=O 13479541 RUHAOZTWLKUJFF-UHFFFAOYSA-N 308.381 2.814 0 1 DFAF c1ccc(CN2CCN(c3cccc4c3OCCO4)CC2)cc1 13738295 BRTXNRFPFUCUNK-UHFFFAOYSA-N 310.397 2.780 0 1 DFAF NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc2cccnc21 13824775 WWQKAOKBUZCUNK-UHFFFAOYSA-N 320.274 2.602 0 1 DFAF C[C@@H]1CC(=O)NN=C1c1ccc2nc(N3CCCCC3)oc2c1 169174038 MASHTBFHVNDAPE-LLVKDONJSA-N 312.373 2.678 0 1 DFAF CN1C(=O)[C@H](c2ccc(C#Cc3cccc(F)c3)nn2)CC1(C)C 204404901 WDRFNNXGDSWLEL-INIZCTEOSA-N 323.371 2.740 0 1 DFAF NCCCOc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 1857574267 RYGXNKSUPXYBJC-UHFFFAOYSA-N 311.341 2.837 0 1 DFAF O=C1NC[C@@H](OCCCCN2CCCCC2)c2ccccc21 3872387 SNXXMVHAWWHIFJ-QGZVFWFLSA-N 302.418 2.754 0 1 DFAF Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)C[C@@H]2C)c1 8830002 ISANCKQPZHRRBK-LBPRGKRZSA-N 305.447 2.681 0 3 DFAF COc1ccc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1OC 57797658 CCMNWBZCMNMGPR-UHFFFAOYSA-N 312.325 2.900 0 1 DFAF CSc1ccc([C@@H]2N=c3ccccc3=C3C=C(C)NN32)cc1 104008973 ZNVQLOQTGQMHMM-GOSISDBHSA-N 307.422 2.573 0 3 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356484899 LLECFUMUXOJJBT-BKVIYUTGSA-N 306.446 2.930 0 1 DFAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)NC(=O)N2 29410698 QPXFTQQLTUIPMF-ZETCQYMHSA-N 304.375 2.606 0 1 DFAF COc1c(C(=O)CCCN(C)C)c(O)c(OC)c2occc12 2356840337 MQAPMPMMDVBEOU-UHFFFAOYSA-N 307.346 2.680 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2sccc2C)C1 61895736 FXCGUWBRXBXVIE-MRXNPFEDSA-N 308.447 2.825 0 3 DFAF CN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 64503416 BXOBWXKRYBWTBE-UHFFFAOYSA-N 318.852 2.938 0 1 DFAF CC(C)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CC=C[C@@]2(C)[C@H]13 5640743 UGIMLHRNXYTEFO-MUMMTRGTSA-N 314.381 2.948 0 1 DFAF biogenic COCCNc1nccc2[nH]c(-c3cccc(OC)c3F)nc12 74386317 IDSCNDRYNBGBFO-UHFFFAOYSA-N 316.336 2.831 0 1 DFAF CCc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2 45337279 LIEXZPLBCTUKLN-UHFFFAOYSA-N 311.299 2.791 0 1 DFAF COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1 40836318 UOTWZVLZNWFPOS-VOTSOKGWSA-N 313.357 2.690 0 1 DFAF C[C@]12CCCC[C@@]1(C)S(=O)(=O)N=C(NC1CCCCC1)O2 96273967 RQNAYVJOPGWABZ-LSDHHAIUSA-N 314.451 2.716 0 1 DFAF Cc1nocc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1 653803330 XYNIXGJWEDQXLX-UHFFFAOYSA-N 308.301 2.502 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586906857 FJGJEJOBVHYNGC-ZCFIWIBFSA-N 310.256 2.694 0 1 DFAF Nc1cncc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587254614 RYLKJIFEMKNWSX-UHFFFAOYSA-N 314.658 2.621 0 1 DFAF CCOC(=O)[C@H](CC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443410 VDTKGJLHTMDIEF-JCGVRSQUSA-N 318.369 2.791 0 1 DFAF O[C@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)C1CCOCC1 586913585 NKTLVUHOQQNTBH-JTQLQIEISA-N 302.161 2.725 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CN(C(C)C)C[C@H]1C)[C@@H](C2)C3=O 587439891 XGCUCFLYNWAXEH-CDNVCLAFSA-N 301.386 2.542 0 1 DFAF CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1 12502889 LVNXHNRYPADEAD-UHFFFAOYSA-N 322.777 2.530 0 1 DFAF in-vivo COc1cc2cc[n+](C)c3c2c(c1O)-c1c(OC)cccc1C3=O 13310799 OMDCZRXXLIFJJL-UHFFFAOYSA-O 322.340 2.599 0 1 DFAF Cc1ccccc1CN1CCCC[C@@H](NC(=O)C2CCC2)C1=O 200051111 AGMWCUWVTPHUAS-QGZVFWFLSA-N 314.429 2.792 0 3 DFAF O=C(OCc1ccccc1)N1C[C@H](Cc2ccccc2)[C@H](O)O1 1857577225 NZUSKRRKHSRGRZ-DLBZAZTESA-N 313.353 2.748 0 1 DFAF O=c1c(-c2cccs2)nc2cncnc2n1-c1ccccc1 4239184 XRDZSYAPJOLIRU-UHFFFAOYSA-N 306.350 2.904 0 1 DFAF N[C@@H]1C[C@H]1c1ccc(OCCCC(=O)NCc2ccccc2)cc1 103230201 FOCFCEFLGCXBFK-RBUKOAKNSA-N 324.424 2.977 0 1 DFAF Cn1cc(-c2nc3c(cnn3Cc3ccccc3Cl)[nH]2)cn1 20204840 MFHNVIRGZBIQJT-UHFFFAOYSA-N 312.764 2.862 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@@]2(C)C(=O)NCC(C)C)cc1F 61898585 ACEPHLKGMLCHCU-SFHVURJKSA-N 320.408 2.901 0 3 DFAF O=C1N[C@@H](CCN2CCN(c3ccccc3)CC2)c2ccccc21 29306339 AIKAECUQHAATGN-IBGZPJMESA-N 321.424 2.683 0 1 DFAF COc1cc2c(cc1O)[C@@H](Cc1cc(O)ccc1O)N(C)CC2 2356534837 RKIMGHOIFDSJHQ-OAHLLOKOSA-N 315.369 2.584 0 1 DFAF CC(=O)c1cc(CC=C(C)C)c(O)c(C[C@@H](O)C(C)(C)O)c1 2356700190 BMXLZGPCTIICJM-MRXNPFEDSA-N 306.402 2.778 0 1 DFAF CC(=O)CC(=O)N1C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 2356745246 NHXKXNQOTMRWNZ-DYVFJYSZSA-N 324.380 2.550 0 1 DFAF CCOc1ccc2c(c1)[C@@H]1N=CN(Cc3ccccc3)C(=O)[C@H]1N2 40980447 PGCLWGGJKBJFDF-ROUUACIJSA-N 321.380 2.991 0 1 DFAF CC(=O)C(=O)Nc1cc(Br)ccc1Br 40847520 JQFVLTMHJAEONB-UHFFFAOYSA-N 320.968 2.739 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(CO)CC[C@H]12 255220502 IXZHIICSNOPYOQ-KINXBYQESA-N 306.446 2.932 0 1 DFAF C[C@@H](Cc1ccc([Si](C)(C)C)cc1)CN1CCC(O)CC1 653762834 RERNUZUHZNQJAN-HNNXBMFYSA-N 305.538 2.867 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)ccc1O)[C@@H](C2)C3=O 587441814 ISRZUCPCNKBAKZ-UGSOOPFHSA-N 312.321 2.898 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586905055 XUELMVXNPIZNTH-VBNZEHGJSA-N 308.341 2.856 0 1 DFAF Cc1nc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cs1 587653058 BWXUHXXMKGRSBF-UHFFFAOYSA-N 305.746 2.503 0 1 DFAF Nc1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2cc1N 587057643 QGYLMMXZSLJORZ-SNVBAGLBSA-N 301.781 2.623 0 1 DFAF COc1cc2nc(-c3cnc([C@H](C)O)s3)[nH]c2cc1OC 587020739 AXFSSNVQHQLBDQ-ZETCQYMHSA-N 305.359 2.757 0 1 DFAF CC(C)OC(=O)C1(c2nc3ccc(O)cc3[nH]2)CC(F)(F)C1 587131910 WMUSLUOGIWAJTE-UHFFFAOYSA-N 310.300 2.887 0 1 DFAF C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12 13560006 VXDPUKHUSNJVCJ-UHFFFAOYSA-N 303.325 2.895 0 1 DFAF Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1 14974323 VGXXUYUHCCAXLQ-UHFFFAOYSA-N 323.183 2.970 0 1 DFAF CCN1C(=S)N[C@H](c2cccc(F)c2)C(C(=O)OC)=C1C 8323042 GTSZOALKUXJYBO-CYBMUJFWSA-N 308.378 2.524 0 1 DFAF CC1(C)[C@H]2CC[C@@]34C(=O)[C@@H]5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)[C@H]4O 101384960 NRYBBGASGGAFAU-SXXHJZFOSA-N 318.457 2.786 0 1 DFAF CCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O 103190690 CUNMYSKHQSCUIT-UHFFFAOYSA-N 318.329 2.937 0 1 DFAF NCCCCCCNC(=O)c1cc2c3ccccc3nc-2c[nH]1 100915780 RGSUILQKWWLMRI-UHFFFAOYSA-N 310.401 2.917 0 1 DFAF CCCc1cc(=O)oc2cc(OCc3nnc(S)o3)ccc12 64516739 WTEOPJIGCBEGJZ-UHFFFAOYSA-N 318.354 2.996 0 1 DFAF Cc1nc(C2CCNCC2)cc(N2CCc3sccc3C2)n1 39518912 CQRMRNOETABAQK-UHFFFAOYSA-N 314.458 2.876 0 1 DFAF CCCOC(=O)[C@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948237 PLLMARXCWGFAJQ-APPDUMDISA-N 314.385 2.974 0 1 DFAF CCCCCC(=O)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26168096 YNJFMHSIUVOWRG-QGZVFWFLSA-N 314.429 2.925 0 1 DFAF Cc1ccc(F)cc1-c1c[nH]c2ncnc(N3CCOCC3)c12 210729651 BGKRVFNWCIAJLP-UHFFFAOYSA-N 312.348 2.909 0 1 DFAF COc1ccc([C@@H]2COc3c(ccc(OC)c3O)C2)c(O)c1 14758807 XYLYLPWLTUOOLW-NSHDSACASA-N 302.326 2.834 0 1 DFAF biogenic O=C1CCCC[C@H]1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 40877212 ZUGOCKSRLYCPPY-GFCCVEGCSA-N 321.320 2.959 0 1 DFAF CC1(C)COCN1C(=O)c1ccc(OCC2CC2)c(Cl)n1 146392189 ZFWNPMOEEDVZAR-UHFFFAOYSA-N 310.781 2.732 0 1 DFAF OCCc1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587176425 TVNBEKPBVXAMIV-UHFFFAOYSA-N 305.740 2.876 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587240771 WMCYABSRGZFCTR-CQSZACIVSA-N 324.344 2.753 0 1 DFAF COc1ccc(OC)c(-c2nc3cncc(OC)c3[nH]2)c1OC 587928253 ZROOFLQFWJJGBK-UHFFFAOYSA-N 315.329 2.659 0 1 DFAF CCn1ccnc1[C@@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963607698 JZTKXJKOCKZUGY-MEDUHNTESA-N 301.390 2.544 0 1 DFAF CCCc1nnc(SCC(=O)N2CCCC[C@H]2C)n1CC 1355886 XLCSQXZOQUPNCW-GFCCVEGCSA-N 310.467 2.744 0 3 DFAF Cc1ccc2nc(Cn3c(C)nc4ccccc43)cc(=O)n2c1 3399307 CQEJXNXISWHCDN-UHFFFAOYSA-N 304.353 2.709 0 1 DFAF CCOC(=O)c1cn2c3c(ccc(C)c3c1=O)O[C@H](CC)C2 6857759 UZCKINDVUJGXKU-LLVKDONJSA-N 301.342 2.658 0 1 DFAF CCC(C)(C)n1nnnc1[C@H](c1ccccn1)N1CCCCC1 59785210 JPKYVWIOAUHMDB-HNNXBMFYSA-N 314.437 2.789 0 3 DFAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@H]3O 2356539643 VGAGKLJOUJNKQU-NCSBNJMFSA-N 322.445 2.656 0 1 DFAF COC(=O)c1ccc2c(c1)[C@H](CO)[C@H]1[C@]2(C)CCC[C@@]1(C)CO 2356696440 YYRHWNBNLWJLRP-QNDJGXFYSA-N 318.413 2.619 0 1 DFAF C[C@H]1C[C@@H](C)C[C@H]2C=C[C@](C)(O)[C@@](O)(C=CC=CC(=O)O)[C@H]12 2356744935 QFABOEVEKNNDEB-SKWUTYHQSA-N 306.402 2.534 0 1 DFAF O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21 36383009 SSEGMKMVOIAAIA-UHFFFAOYSA-N 319.357 2.603 0 3 DFAF CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(CCCC)C(=O)[C@@H]21 36383088 UMCGMXOVAPHBEQ-OAGGEKHMSA-N 306.450 2.744 0 1 DFAF CC(=O)N(C)c1cccc(-n2cnc3c(Cl)nc(C)nc32)c1 73198719 KRXVWDNKNZVOHY-UHFFFAOYSA-N 315.764 2.760 0 1 DFAF CCN(CC)CCNc1ncnc2c1ncn2C1CCCC1 40848945 XTWXUHFHEKEBCU-UHFFFAOYSA-N 302.426 2.695 0 1 DFAF COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1 45366119 NWDZABZKWUKYGL-UHFFFAOYSA-N 302.359 2.855 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](CO[C@H](C)COC)CC2=O 587479279 CVEXHPWCOMXBLC-VXGBXAGGSA-N 308.374 2.730 0 1 DFAF FC(F)c1c(-c2nc3cc(Cl)cnc3[nH]2)cnc2ncnn12 587127763 AKCUAMVEIGGWBG-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(O)cc2[nH]1 587052341 OURVWTZTZKXQRL-LLVKDONJSA-N 303.749 2.870 0 1 DFAF CCOC(=O)c1c(C(F)F)[nH]c2ccc(S(C)(=O)=O)cc12 587650494 XZUZKUMULOKPER-UHFFFAOYSA-N 317.313 2.686 0 1 DFAF CCCc1nc(-c2nc3ncc[nH]c-3n2)nn1-c1ccccc1F 587156574 WNNWZZJMZHTKBS-UHFFFAOYSA-N 323.335 2.644 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587955176 HACIGAWJRHGENK-UHFFFAOYSA-N 316.336 2.931 0 1 DFAF CN1C(=O)C[C@H]2CN[C@H](c3cccnc3Cl)c3cccc1c32 963017616 DAUVRRYRSKBGFA-QFYYESIMSA-N 313.788 2.878 0 1 DFAF O=C1OC(c2ccccc2)=N[C@@]12C[C@H]2c1ccc([N+](=O)[O-])cc1 168429049 IQKIJGLYCRZSBZ-WMLDXEAASA-N 308.293 2.825 0 1 DFAF N=C(N)Nc1ncc(Cl)cc1/C=C/c1cccc(C(=O)O)c1 13436578 SOQIBKKMTTVYPH-SNAWJCMRSA-N 316.748 2.909 0 1 DFAF CCCn1c2c(ccc1=O)[C@@H](NCCc1ccccn1)CCC2 13743268 KJHFOYUJVRLXEH-KRWDZBQOSA-N 311.429 2.863 0 1 DFAF Nc1nc2c(C[C@@H]3CCC[C@H](C(F)(F)F)C3)c[nH]c2c(=O)[nH]1 13798459 SBRMCLIMRSOKFU-CBAPKCEASA-N 314.311 2.745 0 1 DFAF COc1ccc(-c2ccc(NC(=O)CCC(=O)O)cc2)cn1 1250531264 VILWMOOAKZZRNU-UHFFFAOYSA-N 300.314 2.561 0 1 DFAF COc1cccc(-c2cncnc2NCc2cnc(C)cn2)c1 4265105 NCOUAASDCMGEQC-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF COCCNC(=O)C1=Cc2sc3c(c2CS1)CCCC3 20557486 QPSGHLYOWSRLLK-UHFFFAOYSA-N 309.456 2.977 0 1 DFAF C1CC[C@H]([C@@]23C[C@@H](C[C@@H]4CCCN[C@@H]42)[C@@H]2CCCN[C@@H]2C3)NC1 2356491395 JOSSASDJERAIAI-LBVZWDRHSA-N 317.521 2.665 0 1 DFAF CN[C@@H]1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1 49067582 FPSQDZNIPDQGKA-SNVBAGLBSA-N 302.765 2.828 0 1 DFAF CNc1ncc(C)c(-c2c[nH]c(C(=O)NCc3ccccc3)c2)n1 87612948 XUDGGFXPHXVUIY-UHFFFAOYSA-N 321.384 2.752 0 1 DFAF O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)C1CC1 95755301 ADVKTUIAFOILCW-UHFFFAOYSA-N 305.337 2.939 0 1 DFAF CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@H]2CC[C@H]1C2 254132286 LPYMOKHINZPBSQ-HUBLWGQQSA-N 323.400 2.910 0 1 DFAF CN=c1scc(-c2ccccc2F)n1N/C=C1/C=CC=N1 263592080 XKZUCRINYCLODG-YFUHEAKRSA-N 300.362 2.912 0 3 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O)nc1C)[C@@H](C2)C3=O 587436010 LTGYIPNMKUJUJQ-UGSOOPFHSA-N 311.337 2.767 0 1 DFAF Nc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2cn1 587006603 IZMLXFAALPSHRX-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF Oc1nccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587076721 NZVQKBANCXFPRB-GFCCVEGCSA-N 314.732 2.934 0 1 DFAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncc[nH]c-3n2)s1 587023999 YMFRMAIJVUZYAL-UHFFFAOYSA-N 318.362 2.775 0 1 DFAF OCCc1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587124299 MTEFYHJDHGJERV-UHFFFAOYSA-N 319.311 2.804 0 1 DFAF Nc1cc(F)c(-c2nc3ccc(Br)nc3[nH]2)cc1N 587136971 ZUTARYJEXIIQQZ-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC2)N1 587832299 BITLMDSQYCNMTM-ISVAXAHUSA-N 300.171 2.738 0 1 DFAF O=C1C[C@@H](CO[C@@H]2CCOC2)Oc2c1ccc1c2CCCC1 587535895 PBWLMZPRIVICRD-KGLIPLIRSA-N 302.370 2.705 0 1 DFAF CN(C)c1ccc(-c2nc3c(Br)nccc3[nH]2)nc1 587194751 NBTWRKWHGKXDSQ-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF Nc1nccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587232342 QCYAUGSJADNWMA-UHFFFAOYSA-N 319.368 3.090 0 1 DFAF NC(=O)c1cccc2nc(CCCCc3cccc(O)c3)[nH]c12 586896295 ORHZDNCPPYGTHT-UHFFFAOYSA-N 309.369 2.933 0 1 DFAF CCN1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC1=O 587512525 DRVPZZCJSSRJSY-LJQANCHMSA-N 313.397 2.912 0 1 DFAF Oc1nc(-c2nc3ccc(Br)c(O)c3[nH]2)cs1 587018103 UKEIZVMFHNRLGW-UHFFFAOYSA-N 312.148 2.860 0 1 DFAF COC[C@H]1[C@@H]2[C@H]1CC[C@@]21NCC(C)(C)c2cc3c(cc21)OCO3 963390843 NMNNPZFWIPTLSC-MSSRQSJBSA-N 315.413 2.794 0 1 DFAF O=C(O)c1ccnc(-n2nc(-c3ccc(Cl)cc3)cc2O)c1 146910115 YYOBYQZCYKMCFA-UHFFFAOYSA-N 315.716 2.992 0 1 DFAF O=c1c(Cc2ccccc2)c[nH]c2c(-c3ccccn3)cnn12 1772647175 NSEGTDJUUQGMNZ-UHFFFAOYSA-N 302.337 2.675 0 1 DFAF O=C1Oc2ccccc2C[C@H]1C(=O)Oc1nccc2ccccc12 1857564672 BVLZJTFYXKQJJG-OAHLLOKOSA-N 319.316 2.918 0 1 DFAF O=C(NCCCc1ccccc1)c1cc2c(O)cccc2oc1=O 1857600729 MURJZLPREGITLH-UHFFFAOYSA-N 323.348 2.861 0 1 DFAF OC1C[C@H]2CC[C@H](C1)N2CC(O)(c1ccccc1)c1ccccc1 2480864 BEYDUVUWXJXYNU-RTBURBONSA-N 323.436 2.910 0 1 DFAF C[C@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 4124350 CRFMMWPHMKFOIU-FAYLSGKYSA-N 304.349 2.936 0 1 DFAF CO[P@]1(=O)O[C@@H](c2ccccc2)[C@H](O)[C@]1(O)c1ccccc1 6010161 QEPMUCMTLZPSSO-WMUXEFRJSA-N 320.281 2.804 0 1 DFAF COc1ccc2c(c1)C[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C=O 13366157 OMVGCWUXAMDNGG-HNNXBMFYSA-N 323.348 2.703 0 1 DFAF biogenic CNC[C@@H](O)[C@H](c1cccc(OC)c1)n1ccc2ccccc21 34658076 FQEQHKRYLKAFDD-MOPGFXCFSA-N 310.397 2.820 0 1 DFAF COc1cc(OC)c(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2 14826622 GVBLCJWKJNPDLJ-UHFFFAOYSA-N 306.314 2.545 0 1 DFAF biogenic C[C@H]1NC(=O)NN=C1c1ccc2nc(-c3ccccc3)oc2c1 139383168 UBYDBPHQBYCVFO-SNVBAGLBSA-N 306.325 2.900 0 1 DFAF CCOC(=O)c1ncc2c(c1COC)-c1cc(OC)ccc1C2 40861377 NUBBYOJJEWRFNJ-UHFFFAOYSA-N 313.353 2.985 0 1 DFAF Cc1csc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1 96178157 RWIGSDZSVOUZBE-UHFFFAOYSA-N 312.354 2.854 0 1 DFAF CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(OC)cc12 96273871 OROSAJAROAVGMY-UHFFFAOYSA-N 324.336 2.910 0 1 DFAF CNC(=O)c1ccc2c(c1)-c1ccccc1[C@]2(O)C(F)(F)F 144692932 JFXBJNVBUDUOQK-OAHLLOKOSA-N 307.271 2.825 0 1 DFAF CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12CCC(=O)[C@@H](OC(C)=O)C2 653788033 PXJZJQSTXFCVEX-JSSFPYSZSA-N 324.417 2.903 0 1 DFAF N=c1[nH]c2nc(-c3csc4ccc(O)cc34)nc-2c(Cl)[nH]1 587032323 HWDNKGMDHJCNIW-UHFFFAOYSA-N 317.761 2.958 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(Cl)cn1)[C@@H](C2)C3=O 587419366 FXJLVMZNESQYFI-VFZGTOFNSA-N 302.717 2.627 0 1 DFAF COC(=O)c1cc2[nH]c(C[C@@H]3CCC(=O)[C@H]3C)nc2cc1OC 587963593 OYXGKYURNZSLPB-UWVGGRQHSA-N 316.357 2.516 0 1 DFAF Nc1cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2cn1 587081898 XULLGPOHBOAAHZ-UHFFFAOYSA-N 315.764 2.794 0 1 DFAF COC(=O)c1cccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c12 587251741 MNOLZGHQZKWSDA-UHFFFAOYSA-N 323.352 2.747 0 1 DFAF CCOC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587397951 ZBFZHTSQKZXZBO-OAHLLOKOSA-N 314.341 2.789 0 1 DFAF Cc1nc(C)c(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)s1 587011499 KZEWMYBTPRSZHZ-UHFFFAOYSA-N 314.370 2.558 0 1 DFAF CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCN(C#N)C1 1857587298 KWNPSLOQFQUTQM-GFCCVEGCSA-N 312.295 2.724 0 1 DFAF COc1ccc2cc(C(=O)CCN3CCCCC3)c(=O)oc2c1 1857610712 GIDSRFKHPNYSNT-UHFFFAOYSA-N 315.369 2.860 0 1 DFAF C[C@@H]1CCCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1 201520 UDLQTYSTXZXFPK-LLVKDONJSA-N 300.358 2.667 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1 61907264 CBFDMESZJSLCEN-GOSISDBHSA-N 320.408 2.903 0 3 DFAF COc1ccc([C@@H]2C[C@@H](CN3CCCCC3)C(=O)N2C)cc1 72173354 IMSIRAFLQWGKLO-RDJZCZTQSA-N 302.418 2.701 0 1 DFAF CNC[C@@H]1CCC[C@]12C[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@@]1(O)C2 2356727158 IOUDAGLGHSEPTG-UTNGTADYSA-N 307.478 2.704 0 1 DFAF N[C]1C=CC(I)=CN1Cc1ccccc1 2356809541 ACIAAUZUCMZUCC-UHFFFAOYSA-N 311.146 2.783 0 1 DFAF O=C(O)CCCCCCCNC(=O)c1ccccc1C(=O)O 34019485 PWNORPWCBPQRDX-UHFFFAOYSA-N 307.346 2.540 0 1 DFAF CCCCCCC(=O)Nc1ccc([C@@H](O)P(=O)(O)O)cc1 72106093 AYZRNPULEYYZGQ-AWEZNQCLSA-N 315.306 2.764 0 1 DFAF CCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C 43059292 WZLVDVJCYIKSPA-UHFFFAOYSA-N 315.160 2.945 0 1 DFAF CCCCn1nnnc1[C@@]1(C)CCC(=O)N1CC1CCCCC1 199215273 IXFXNPDSYJSOHL-QGZVFWFLSA-N 319.453 2.891 0 3 DFAF Cn1c(=O)c(C(=O)O)cc2ccc(OCc3ccccc3)cc21 96286384 IFCPZZJRABZNDF-UHFFFAOYSA-N 309.321 2.816 0 1 DFAF CC[C@H](C)Nc1ncc(-c2cccc(NC(=O)CNC)c2)cn1 299849829 BXWBEPMCWUVTGO-LBPRGKRZSA-N 313.405 2.512 0 1 DFAF Cc1cc(NCc2ccccn2)n2ncc(Br)c2n1 473169270 MUUBIHPKVCOKLL-UHFFFAOYSA-N 318.178 2.807 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCCC1OCCO1)O2 587413596 SINLXWPNOAFDDR-LBPRGKRZSA-N 305.374 2.844 0 1 DFAF O=C(c1ccccc1)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586911206 WMROJLLBIRNHRY-HNNXBMFYSA-N 322.364 2.752 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](CO)C3 586990594 GNKPJPMPXJRNNZ-VIFPVBQESA-N 303.317 2.784 0 1 DFAF CC(C)[C@H](c1nc2cnncc2[nH]1)N(C)C(=O)OC(C)(C)C 587197617 KPQNHRMLFVGXTC-GFCCVEGCSA-N 305.382 2.917 0 1 DFAF CN(C)CCOc1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587247141 WLOGCZOOUQCMDR-UHFFFAOYSA-N 310.401 2.629 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(F)cc21 587386460 YZIPPCDXIKTDBW-QGZVFWFLSA-N 312.300 2.529 0 1 DFAF N=C(N)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1 586916895 AGVXZYJMBPLUJF-UHFFFAOYSA-N 304.309 2.620 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(Br)nc2[nH]1 586907150 SSFCSAHSCGGFAX-LURJTMIESA-N 310.151 2.530 0 1 DFAF CCc1cc(NCc2nc3c(cc2OC)CCC3)c(=O)[nH]c1C 5847393 GLWMYGWOLFUWSL-UHFFFAOYSA-N 313.401 2.750 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@@H](O)[C@@H]4O)cc1 15044664 SPLDXWBMWDTALK-QYZOEREBSA-N 308.333 2.654 0 1 DFAF endogenous,in-man CN1C[C@H]2CCCN(C(=O)c3cccc(Br)c3)[C@H]2C1 1857615849 QRWNNEQCHMVYEA-OCCSQVGLSA-N 323.234 2.615 0 1 DFAF CCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)N=C1C 2834479 KTNAPNIHSJAMLX-XYOKQWHBSA-N 317.341 2.982 0 1 DFAF O=C1Sc2cc3ccccc3cc2C(=O)N2CSC[C@@H]12 6584542 FNQVLJBMDOWNSO-LBPRGKRZSA-N 301.392 2.987 0 1 DFAF COc1ccc(C(=O)Nc2c(O)c3ccccc3n(C)c2=O)cc1 102968094 ZUGBVORZADJPFD-UHFFFAOYSA-N 324.336 2.505 0 1 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CN(C)CC[C@@H]32)cc1 26189106 IBOKCPCSTRHEMU-HYVNUMGLSA-N 302.418 2.545 0 1 DFAF O=C(OC1CCCCC1)c1ccccc1NCC1=NCCN1 26733260 JGDIYDHZAMLQDC-UHFFFAOYSA-N 301.390 2.590 0 1 DFAF CC(=O)N1CCC[C@@](C)(C(=O)Nc2ccc3oc(C)nc3c2)C1 61908612 KPROGKNSCQITLS-QGZVFWFLSA-N 315.373 2.723 0 3 DFAF Oc1ccc2c(c1)CCN(CCCOc1ccccc1)C[C@H]2O 64560872 QAIBKBYIWSEHQG-LJQANCHMSA-N 313.397 2.753 0 1 DFAF CCOc1ccccc1-c1nc(CN(C)CC2OCCO2)co1 72183047 JRCFTGKZQKRYCA-UHFFFAOYSA-N 318.373 2.545 0 1 DFAF CCCN(CC1CC1)C[C@@H]1CCCN(C(=O)c2cc(C)on2)C1 70725289 YOHXAWINNWHSND-INIZCTEOSA-N 319.449 2.957 0 1 DFAF Cc1ccc([C@H](NC(=O)CCCN2CCCCC2)C(=O)O)cc1 95508145 SHSIKLNJPVXGHV-KRWDZBQOSA-N 318.417 2.503 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1 96283418 GRJGMYNWEQCQQX-DZGCQCFKSA-N 305.374 2.830 0 1 DFAF O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)cccc12 653810096 VVPZQPLKOPNVER-UHFFFAOYSA-N 314.366 2.753 0 1 DFAF CN[C@H](c1cccnc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587223683 PICAKJDSPUIAGB-MRXNPFEDSA-N 322.347 2.592 0 1 DFAF COC(=O)[C@H]1CCCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440892 BPZLVMDZXUAAOF-VFVRVIDISA-N 316.353 2.545 0 1 DFAF Cc1cc(C)n(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587650901 WRPAANDGEQCAGU-UHFFFAOYSA-N 303.387 2.682 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cncc(Br)c2[nH]1 587963584 OVHNNUWCWFWGDZ-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF CCCc1c(O)ccc2c1O[C@](CC)([C@H](F)C(=O)OC)CC2=O 587464698 WEUBIAQWIYYKTK-WBVHZDCISA-N 324.348 2.970 0 1 DFAF Cc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 13816012 OXJPLXDLZUEDMK-UHFFFAOYSA-N 309.321 2.532 0 1 DFAF CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1 15935151 XFZHMXLQVYXWGP-CQSZACIVSA-N 317.838 2.527 0 3 DFAF C/C1=C/CC/C(C)=C/[C@H]2OC(=O)[C@@H](CN3CC[C@@H](O)C3)[C@@H]2CC1 169360289 ADEOYAGFYMBCAE-MMIAVOCASA-N 319.445 2.677 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O 13470377 FITTWLFIFVRTBR-HDOZPKFNSA-N 304.430 2.852 0 1 DFAF CC(C)CCNc1cc(N[C@H]2CC[C@H](N)CC2)nc2ccnn12 101556730 CVVSJBKXLVKCAB-OKILXGFUSA-N 316.453 2.869 0 1 DFAF COc1cc2c(cc1OC)[C@H]1C=N[C@](C(=O)O)(C2)c2ccccc21 102952873 NSUDYULBWAJZPC-IFXJQAMLSA-N 323.348 2.756 0 1 DFAF C/C=C1/CN2CC[C@]34C(=C(C(=O)O)[C@H]1C[C@H]23)Nc1ccccc14 40901421 OABMTVQEVWVWGC-TYJFGCHASA-N 308.381 2.743 0 1 DFAF CSc1nc2ccccc2n1-c1csc(=NCC(C)=O)[nH]1 1911581782 DHBMOABPBBTTBA-UHFFFAOYSA-N 318.427 2.627 0 1 DFAF O=c1[nH]c2cc(Cl)ccc2c2c(=O)n(-c3ccccc3)[nH]c12 136942937 YTDGFBZNZQOLAO-UHFFFAOYSA-N 311.728 2.814 0 1 DFAF C/C(=C\COc1cc(O)c(C(=O)c2ccccc2)c(O)c1)CO 238756176 FPRYATYNTXXMLP-KPKJPENVSA-N 314.337 2.646 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cnncc2[nH]1 586916174 KXKHWJDPVYQMNQ-PXAZEXFGSA-N 308.341 2.569 0 1 DFAF C[C@@H]1OCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587618963 VTNULDKFWLUEAL-GYOIFBIXSA-N 312.321 2.901 0 1 DFAF O[C@@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)C1CCOCC1 586913587 NKTLVUHOQQNTBH-SNVBAGLBSA-N 302.161 2.725 0 1 DFAF N=C(N)c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1 587093121 VWHIWLYJIMJTRI-UHFFFAOYSA-N 323.278 2.997 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3nc(O)[nH]c3c1)O2 587396864 QJPBQAAFKYZFDK-OAHLLOKOSA-N 309.325 2.866 0 1 DFAF Cc1c(-c2nc3cc(C(=N)N)ccc3[nH]2)oc2c1[C@H](O)CCC2 586905716 ZUVOKZRLKXOXMG-GFCCVEGCSA-N 310.357 2.785 0 1 DFAF COC(=O)C1=C[C@@]2(CC1)NCCc1c(OC)ccc(Cl)c12 963258139 NXMMVCCCDCERLU-MRXNPFEDSA-N 307.777 2.583 0 1 DFAF CC[C@H](C)N1C(=O)C2(CC2)c2cnc(Nc3cccnc3)nc21 1772649721 UGOCOZWRKDINEH-NSHDSACASA-N 309.373 2.792 0 1 DFAF Cn1cc(-c2nc3ccccc3n2Cc2ccccc2)ncc1=O 1772618271 XRXHBEHMQDPVPH-UHFFFAOYSA-N 316.364 2.845 0 1 DFAF CCn1cc2c(=O)n(C)nc-2c2ccc(-c3ccncc3)cc21 5848375 USCCBWKJENIJKC-UHFFFAOYSA-N 304.353 2.922 0 1 DFAF Nc1nc(-c2ccccc2)nc2c1nc(O)n2Cc1ccccc1 13492482 GNJAVEOWBBQYSO-UHFFFAOYSA-N 317.352 2.829 0 1 DFAF OB1Oc2ccc3ccc(O)cc3c2C=C1c1cc(O)cc(O)c1 1857556012 ISGXHEMGDSFYQH-UHFFFAOYSA-N 320.109 2.909 0 1 DFAF CNCc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1 3832206 QCAKFSWVNMXCGR-UHFFFAOYSA-N 305.381 2.771 0 1 DFAF CCOC(=O)[C@H]1[C@@H](c2ccc3c(ccn3C)c2)C[C@H]2CC[C@H]1N2 100875794 BJTGUIKOBLWLCF-KONPQCLYSA-N 312.413 2.966 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 28524397 YHIZTGNLTDPUHG-VYELHURASA-N 322.445 2.656 0 1 DFAF COc1cccc2c1CCC[C@H]2NC(=O)c1cc(O)ccc1O 114426386 AUMZJANRPWWZRO-OAHLLOKOSA-N 313.353 2.914 0 1 DFAF COc1cc2c(cc1O)CCCN1CCC3=CC[C@H](OC)C[C@@]321 2356486940 JQXBUOFFMQMBJB-HNAYVOBHSA-N 315.413 2.983 0 1 DFAF O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1 49045320 XNCGQUVERWAFRR-UHFFFAOYSA-N 305.397 2.944 0 1 DFAF COc1cc(CCC(=O)C[C@H](O)Cc2ccccc2)ccc1O 82151219 ZWEDZSAWVPPKNM-QGZVFWFLSA-N 314.381 2.896 0 1 DFAF COc1cc2c(c(OC)c1OC)-c1ccc(N)cc1COC2 147908761 SDIDADVLABCLBF-UHFFFAOYSA-N 301.342 2.992 0 1 DFAF C[C@]1(c2cc(NCc3ccco3)ccc2F)COCC(N)=N1 145345055 JLUMEQSFNWWCPP-MRXNPFEDSA-N 303.337 2.633 0 1 DFAF CO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1cccc(OC)c1OC 617980140 HPPHPFJLGYOCEB-SLQMCABGSA-N 322.386 2.510 0 1 DFAF O=C(c1ccccc1)c1c(C(F)F)[n+](=O)c2ccccc2n1O 377836345 XUPFUPYBPPXZNK-UHFFFAOYSA-N 317.271 2.962 0 1 DFAF COC(=O)C[C@H]1C[C@@H](O)[C@@H](C)[C@@H](c2ccc(C(C)C)cc2)N1 299833339 RQTNLJKYFDRWFB-YMCQQKJTSA-N 305.418 2.773 0 1 DFAF Cc1ccc([C@@H](C)[C@H](O)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 586888519 KKTMTFLWTDENID-KCJUWKMLSA-N 317.780 2.516 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ncc(OC)cn1)CC2=O 587489361 LGUJRKXQWHQHCP-OAHLLOKOSA-N 314.341 2.850 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](C1(OC)CCOCC1)CC2=O 587493622 UQQMIEWEULHJHQ-INIZCTEOSA-N 320.385 2.874 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1COC3(CCCCC3)O1)O2 587408439 MTMIWMWTEFFMON-JKSUJKDBSA-N 317.385 2.987 0 1 DFAF O=C1C[C@@H](CNC(=O)C2CCC2)Oc2c1ccc1c2CCCC1 587510155 FSJYBNYJKQZIFO-AWEZNQCLSA-N 313.397 2.816 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(Cn1nc(C)cc1C)[C@@H](C2)C3=O 587433545 ZAYPLVRLECHAQR-KSSFIOAISA-N 312.369 2.715 0 1 DFAF COC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC 5370320 KZGQQRCNNNCTHF-QFBILLFUSA-N 324.376 2.955 0 3 DFAF COc1cc2c3c(c1O)C1(CCC(O)CC1)C[C@@H]3N(C)CC2 14618483 JWMPXKGOHZLSKJ-XYEKJYRLSA-N 303.402 2.506 0 1 DFAF biogenic C[C@]1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccco1 427049 ZOPANSGGVUUFAY-GOSISDBHSA-N 318.417 3.000 0 1 DFAF CC(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]21 29223281 HVKKVRWIIIJCSS-VCWGZRMTSA-N 322.401 2.533 0 1 DFAF Cc1cc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)c(C)o1 115731991 CDRIJVMWEVAEQV-UHFFFAOYSA-N 314.345 2.998 0 1 DFAF CN(C)c1cc(Cl)nc2c1-c1nccc3ccnc(c13)C2=O 27110259 XFCAQNNNTPNSHA-UHFFFAOYSA-N 310.744 2.956 0 1 DFAF COc1cc(-c2cccc(N)n2)c(OC)cc1CCCN(C)C 28379572 WXBAABJMRSIIEF-UHFFFAOYSA-N 315.417 2.842 0 1 DFAF C[S@@](=O)c1ccc(N2C(=O)C(C)(C)c3cccnc32)cc1 26637543 WWVWKQDYWCQAHJ-NRFANRHFSA-N 300.383 2.775 0 1 DFAF COC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1 219361623 YETRJHDLKRPHGN-UHFFFAOYSA-N 306.337 2.964 0 1 DFAF CC(C)N1CCN(c2nccc(NCc3ccccc3)n2)CC1 71316188 DXIZKICINDQMPQ-UHFFFAOYSA-N 311.433 2.619 0 1 DFAF C[C@H](O)Cc1ccc2c(n1)C[C@H]1C[C@@H](C)C[C@@]23NCCC[C@@H]13 14507202 NIMQJFLRNIVHJU-NOGCVJDZSA-N 300.446 2.802 0 1 DFAF biogenic NCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 34322240 LGYLONLVNWTPCP-KRWDZBQOSA-N 321.428 2.796 0 1 DFAF COc1ccc2c(c1)[C@H](/C=C/c1ccccc1)[C@H]([C@@H](O)CO)O2 195488268 UESHQFMAZLOOKG-CNDDGKSVSA-N 312.365 2.606 0 1 DFAF C1=C2c3ccc4c(c3C=[N+]2CCc2cc3c(cc21)OCO3)OCO4 238737249 ZTMAKQRRHMGUGL-UHFFFAOYSA-N 320.324 2.643 0 1 DFAF CC[C@]12CCCN3C(=O)C(=O)O[C@@]31c1c([nH]c3ccccc13)CC2 238770471 MIIHWGMQEHFNQG-RTBURBONSA-N 324.380 2.843 0 1 DFAF CSc1nc2ccc(Br)cc2nc1NCCO 299856517 JHSMMLGTOWNEBM-UHFFFAOYSA-N 314.208 2.518 0 1 DFAF O=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCOCC1 653841669 UGTVMNBYMJPGSL-UHFFFAOYSA-N 316.304 2.788 0 1 DFAF COC(=O)c1cc2[nH]c(-c3ccc(Br)o3)nc2cn1 587007441 XXAKQTXXNRUTKE-UHFFFAOYSA-N 322.118 2.767 0 1 DFAF COc1c(F)cc(-c2nc3ccc(C(=N)N)cc3[nH]2)cc1F 587134747 MGEBIMCLVVXANG-UHFFFAOYSA-N 302.284 2.801 0 1 DFAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(N)ncc3[nH]2)c1 587050788 QNXWCNXKMYZWMO-UHFFFAOYSA-N 301.737 2.819 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CN(C)C(=O)OC(C)(C)C)O2 587386267 HWJBCKQQOYMQPT-NSHDSACASA-N 320.389 2.778 0 1 DFAF CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1cccc3ccccc13)C2 75909954 WROPLOSJKBFWNJ-CABCVRRESA-N 323.396 2.924 0 1 DFAF CC(C)c1nn(C)c2c1[C@]1(CC[C@@H]3C[C@H]1CCC3=O)NCC2 962917975 MLWMUEIPLUZSNC-SNUQEOBHSA-N 301.434 2.664 0 1 DFAF CC(C)(F)c1ncncc1[C@@H]1NCCc2c(C(=O)O)cccc21 963130054 ICCXXSMFXJIMLM-CQSZACIVSA-N 315.348 2.615 0 1 DFAF CC1(C)N=C([C@H]2CCCN2C(=O)OCc2ccccc2)OC1=O 5734297 POPXRNKLFMNRPF-CYBMUJFWSA-N 316.357 2.522 0 1 DFAF COc1c(O)ccc2c1OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763416 UXAJJVDCDOFKCY-BONVTDFDSA-N 314.293 2.739 0 1 DFAF biogenic,in-vitro O[C@H](c1cc(-c2cncnc2)nc2ccccc12)[C@@H]1CCCCN1 1857604124 BJPOLBPJTJNIBE-PKOBYXMFSA-N 320.396 2.867 0 1 DFAF CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1OC(=O)c1ccccc1 1620431 UEZMSPFEZNNVJU-JWTNVVGKSA-N 318.461 2.752 0 1 DFAF C[C@H]1CC[C@@H]2[C@@H](C)C[C@H]3[C@@H]4C(C)(C)OC(=O)[C@]4(C)C(=O)[C@]32C1=O 6004958 LUSIDMIZRMEVBC-CLKWZOJHSA-N 318.413 2.785 0 1 DFAF CCCSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1 103702420 GMOJKQHOTATCLS-UHFFFAOYSA-N 304.350 2.702 0 3 DFAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccccc4)cc3C[C@@H]12 28241420 QXBDFNCKAFALFM-ROUUACIJSA-N 322.364 2.740 0 1 DFAF NCCN1CCN(CCCCCCCOc2ccccc2)CC1 103192204 PKFCGKXFGMBUTP-UHFFFAOYSA-N 319.493 2.592 0 1 DFAF CCSc1nc2n(-c3ccc(C)c(C)c3)[nH]cc-2c(=O)n1 103853440 NFEPEGLKZJCTTD-UHFFFAOYSA-N 300.387 2.789 0 3 DFAF O=C1NC(=O)[C@@]2(CCSc3c(Cl)cc(Cl)cc32)N1 26497617 LTLGHSPLGIWALR-NSHDSACASA-N 303.170 2.524 0 1 DFAF O=C1NC(=O)[C@@H](Cc2ccc(OC[C@H]3CCCCO3)cc2)S1 26506449 PNXBPHZGQDYIDP-ZIAGYGMSSA-N 321.398 2.529 0 1 DFAF CN1CCC=C(c2nsnc2OCCc2ccccc2)C1 26745625 COXDDTLVAWXUPJ-UHFFFAOYSA-N 301.415 2.879 0 1 DFAF COc1ccc(C[C@@]2(O)c3ccccc3C3=NCCCN32)cc1 26255842 XPYONBNHCBGSPY-LJQANCHMSA-N 308.381 2.549 0 1 DFAF O=S(=O)(Nc1cncc(-c2cccnc2)c1)c1ccccc1 73167221 STCUSQILRDPQOE-UHFFFAOYSA-N 311.366 2.944 0 1 DFAF COc1ccccc1-n1c(-c2nonc2N)nc2ccccc21 49090062 MBCVVXAAKKFOLG-UHFFFAOYSA-N 307.313 2.666 0 1 DFAF O=C(Nc1cnccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O 95574505 KIHCZOJSOYPCCE-CYBMUJFWSA-N 323.356 2.801 0 1 DFAF Oc1nc(S)nc2[nH]c(COC/C=C/c3ccccc3)nc12 587780734 GQUMXBMEJUPTNJ-QPJJXVBHSA-N 314.370 2.577 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(C2CC2)N1 587825966 IUIWBLBFZIIGAI-RMLUDKJBSA-N 314.198 2.720 0 1 DFAF Nc1cccc(O)c1-c1nc2ccc(Br)c(O)c2[nH]1 587250307 MIQFFQVTKCQFOO-UHFFFAOYSA-N 320.146 2.986 0 1 DFAF CCN1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC1=O 587512522 DRVPZZCJSSRJSY-IBGZPJMESA-N 313.397 2.912 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOC2)N1 587836176 SHFOTGVVOIWDFS-SDBXPKJASA-N 300.171 2.738 0 1 DFAF Cc1cc2c(cc1F)[C@](Cc1ccccc1F)(C(=O)O)NCC2 962091268 JUNVZCGTHVRQLI-GOSISDBHSA-N 317.335 2.942 0 1 DFAF c1ccc(-c2ccc3c(c2)CCN[C@]32CCN3CCO[C@H]2C3)cc1 962670132 QGAVHMUYEIWSJN-LEWJYISDSA-N 320.436 2.799 0 1 DFAF O=c1[nH]c2cc(Cl)c(Cl)c(Cc3ccccn3)c2[nH]c1=O 13863003 GPQNMDWGOKBGTI-UHFFFAOYSA-N 322.151 2.509 0 1 DFAF C[C@@H]1C/C=C/CC/C=C\[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169289574 DRIZFYXNZQASTN-JRBAYZNYSA-N 318.369 2.843 0 1 DFAF NC(=S)c1cccc(-c2c[nH]c3cc(CNC=O)ccc23)c1 1857618944 VEWJBHFTHFHCEF-UHFFFAOYSA-N 309.394 2.715 0 1 DFAF C[C@@H]1Cc2ccccc2C(=O)Cc2cc(O)cc(O)c2C(=O)O1 1857638731 BMBJOTSBVCXPMP-SNVBAGLBSA-N 312.321 2.625 0 1 DFAF Oc1cccc([C@@]23CC[C@H](O)C[C@H]2CN(CC2CC2)CC3)c1 27630504 NLOOOINXAGOPMV-WDSOQIARSA-N 301.430 2.907 0 1 DFAF Cc1nc(C)c(CN2CCN(CCc3ccccc3)CC2)nc1C 28713666 MKAUXJFQDFUHHS-UHFFFAOYSA-N 324.472 2.762 0 1 DFAF CC1=CC[C@H]2[C@H]3[C@H]1OC[C@@H](CO)[C@]31OC(C)(C)O[C@H]1C[C@H]2C 2356409630 OCXMPIIXPZZNOJ-NERFSQAPSA-N 308.418 2.506 0 1 DFAF CC(C)(C)CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccccc32)N1 29245681 GJGYCRQJDNTYIX-GOSISDBHSA-N 315.417 2.565 0 1 DFAF CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@](C)(O)C=C[C@@H]1C(C)C 2356464578 OUCNKNHXKXRVQX-INMHGKMJSA-N 310.390 2.692 0 1 DFAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)NC(C)C)C2 2356467401 PCRHITWWKAVPDJ-CQSZACIVSA-N 317.389 2.644 0 1 DFAF CC[C@@H]1C(=O)C[C@H]2CCN(C(=O)[C@@H]3CCOC3)[C@H]3CCC[C@@H]1[C@@H]32 211060777 KTRKOFXZXUSHQD-NOTSUZNBSA-N 319.445 2.655 0 3 DFAF Cc1cccc2c1C(=O)N(c1ccc(-n3ccnc3)cc1)C2=O 72112774 FPFMOPNTWODOHU-UHFFFAOYSA-N 303.321 2.981 0 1 DFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cocn3)cc21 49617001 RXPWKIZWGKAGPD-UHFFFAOYSA-N 302.261 2.514 0 1 DFAF Cn1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1 45301886 NVDWIICXGMDHNM-UHFFFAOYSA-N 317.352 2.729 0 1 DFAF CN(Cc1cccs1)c1cncc2sc(C(N)=O)c(N)c12 621429279 XEANPJFFOHORER-UHFFFAOYSA-N 318.427 2.675 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc(C(C)(C)C)no1)O2 587395830 UNDCJDIJFLXXJO-LBPRGKRZSA-N 301.346 2.964 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cc(F)c2[nH]1 586963269 ZEAMAZBMJMQAKK-RXMQYKEDSA-N 323.328 2.772 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)NC(=O)OC(C)(C)C)O2 587387470 QATPPAVTWUYTSE-IINYFYTJSA-N 320.389 2.824 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(OC)nc3[nH]2)cc1 587935198 HCACOHWXGCVNAU-ZUZCIYMTSA-N 313.357 2.812 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1ccc(C)nn1)N(C)[C@@H](C)C2 962644604 YZACASGTDYJVMI-SGTLLEGYSA-N 313.401 2.768 0 1 DFAF COc1ccccc1CCn1cnc(-c2cc(C(=O)O)ccn2)c1 218242082 WIFDYYDCPDNMJO-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF Cc1ccc(S(=O)(=O)n2c(C(=O)O)cc3ccccc32)cc1 150145212 UAPFGMXLHOTZFG-UHFFFAOYSA-N 315.350 2.885 0 1 DFAF CCOc1ccnc(C[S@](=O)c2nc3cscc3[nH]2)c1 13448609 NOGOXDKCEFYMHE-HXUWFJFHSA-N 307.400 2.726 0 1 DFAF CCC(CC)N1CCN(C(=O)Cc2ccc(C(C)=O)cc2)CC1 13561123 MFWWQKMUXSGKJE-UHFFFAOYSA-N 316.445 2.765 0 1 DFAF Clc1nc(-n2cncn2)c2scc(Br)c2n1 169308261 FTMYUCALDRHQKY-UHFFFAOYSA-N 316.571 2.688 0 1 DFAF CS(=O)(=O)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1 204748833 LRKWYKZRHAROOU-UHFFFAOYSA-N 313.382 2.837 0 1 DFAF Nc1ncnc2ccc(Sc3ccc4ncnc(N)c4c3)cc12 1654481 WQCYOEICXSNBLG-UHFFFAOYSA-N 320.381 2.889 0 1 DFAF COC(=O)Nc1nc2cc(C(=O)NC3CCCCC3)ccc2[nH]1 26026169 BFIIMILUKPOWIU-UHFFFAOYSA-N 316.361 2.804 0 1 DFAF CC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1 73312281 QFLFCHWGYSHABF-UHFFFAOYSA-N 310.275 2.874 0 1 DFAF CCN(CC)C[C@@H](O)CN1CCCCc2nc(C)c(C)cc21 34148529 VQHYOMIUFSIFSY-MRXNPFEDSA-N 305.466 2.544 0 1 DFAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)O 82083115 JOQPFKXMAMIFBF-SNVBAGLBSA-N 310.309 2.698 0 1 DFAF CC(C)CNc1ncnc2c1nc(C1CC1)n2C[C@H]1CCCO1 82178176 KCWJWXVQMZXWNY-CYBMUJFWSA-N 315.421 2.951 0 1 DFAF CN1C=CN(CCCCOC(=O)c2ccccc2O)/C1=C\N=O 148122484 FXNUNEFDVYBRLI-QINSGFPZSA-N 317.345 2.613 0 1 DFAF COC(=O)c1ccnc2[nH]c(CCc3cccc(OC)c3)nc12 587932371 WVVBOSXBPYHQMJ-UHFFFAOYSA-N 311.341 2.538 0 1 DFAF Nc1ccnc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076131 JKJMWBIIGBYQLS-GFCCVEGCSA-N 313.748 2.811 0 1 DFAF Oc1cccc([C@H](O)c2nc3ccnc(Br)c3[nH]2)c1 586893694 WAZSCGUDWXDEQU-NSHDSACASA-N 320.146 2.508 0 1 DFAF COc1cc(C)ccc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587926341 XKCPTVKFMVHAPE-UHFFFAOYSA-N 316.382 2.950 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncc[nH]1 587587082 FLZJADUMUVSJQH-XJKSGUPXSA-N 308.293 2.818 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)cc1 587962793 ZEMTYKKHEPBRJX-UHFFFAOYSA-N 324.336 2.552 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3ncc(F)cc3[nH]2)cc1 587226445 ZIDLXKGCOMRHGK-UHFFFAOYSA-N 314.320 2.739 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cnncc2[nH]1 587233551 SBTFUOCPRHFUNL-UWVGGRQHSA-N 303.366 2.514 0 1 DFAF O=C(CNC1CC1)N1CCc2sccc2[C@@H]1c1ccccc1 4508794 FPRDAQKPPNTCCU-SFHVURJKSA-N 312.438 2.974 0 1 DFAF O=C1O[C@H]2CCCC[C@@H]2[C@H]2C[C@]34CCCC[C@@H]3[C@@H](C(=O)O4)[C@H]12 5566989 VJVQBNQLZLZAHA-QAORUSGBSA-N 304.386 2.840 0 1 DFAF COc1ccc2c(c1)[C@H](CNC(C)=O)Cc1ccccc1C2=O 13581655 GYNOZPSXFYSBHX-AWEZNQCLSA-N 309.365 2.702 0 1 DFAF COc1ccc2sc(C(=O)NCC(=O)O)c(OC(C)C)c2c1 13603766 HPCNXAKSXOXSKR-UHFFFAOYSA-N 323.370 2.512 0 1 DFAF COc1ccnc2c1C(=O)[C@H]1N=CC=C(c3ccccc3)[C@H]1C2=O 1857617658 YPKMYAMUVWXBPQ-ZBFHGGJFSA-N 318.332 2.622 0 1 DFAF O=Cc1ccc2c(c1)c1ccccc1n2CCCN1CCNCC1 1857617877 HHUAOHDTZYXVEO-UHFFFAOYSA-N 321.424 2.902 0 1 DFAF COc1ccc2nc3n(c2c1)[C@H](CNCc1ccccc1)COC3 2356299256 CQOPESJHCJHOIC-OAHLLOKOSA-N 323.396 2.906 0 1 DFAF CC1(C)[C@H]2CC=C(CN3CCCn4nc(C(=O)O)cc4C3)[C@@H]1C2 65385668 BYNOYKQKSJLGRN-ZFWWWQNUSA-N 315.417 2.779 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]12C[C@]1(C)C[C@@H](O)C(C)(C)[C@H]31 2356556592 HHWKNOVKWCABEV-HAWODNKWSA-N 322.489 2.968 0 1 DFAF CC[C@H](C)C=C(C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O 2356586118 MBDAHWFPBNSYRC-QPWKKTDDSA-N 308.374 2.753 0 1 DFAF Cc1cccc(-c2nc3c(N4CCN(C)CC4)nccc3[nH]2)c1 74386609 XUGNGPKEKNILLS-UHFFFAOYSA-N 307.401 2.685 0 3 DFAF C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@H]1N2C 33986123 MJJVORBCNQQRMU-VDKGTLNTSA-N 321.417 2.609 0 1 DFAF O=C(N[C@H](CO)C1CCCCC1)[C@H]1CCCc2ncsc21 223971400 XLUZKBXRUXOQFD-GXTWGEPZSA-N 308.447 2.620 0 1 DFAF COc1cc(Cc2c3cc4c(cc3cc[n+]2C)OCO4)ccc1O 85949046 HRDGQSJWNQWOOX-UHFFFAOYSA-O 324.356 2.698 0 1 DFAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F 40975818 VQGISMYTICCORC-ZWKOTPCHSA-N 301.361 2.761 0 1 DFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCCCC 82199155 FEKXHJCFOOLACJ-DJYJQHBUSA-N 324.465 2.655 0 1 DFAF CCc1nc(C(=O)N[C@@H](C)C(=O)NCC2CCCCC2)cs1 82070538 VCTPFIPNYKQTIW-NSHDSACASA-N 323.462 2.520 0 1 DFAF Cc1csc2c(N[C@H]3CCNC3)nc(-c3ccncc3)nc12 223682419 JJGKGBHFMUFMDN-LBPRGKRZSA-N 311.414 2.836 0 1 DFAF COCCN1C(=O)c2ccccc2[C@@H]1c1nc2ccccc2[nH]1 199396620 KOAFPEJPDCNPSH-MRXNPFEDSA-N 307.353 2.755 0 3 DFAF Cc1cc(F)ccc1-n1nccc1-c1ccnc(NC(N)=O)c1 144510464 RZOMQUZUPLZXHC-UHFFFAOYSA-N 311.320 2.872 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccnc(OC)c3[nH]2)cc1 587935836 JNGZAJNLMGDWTL-BONVTDFDSA-N 313.357 2.812 0 1 DFAF Cc1oc2ccc(O)cc2c1-c1ccc2c(O)nc(O)nc2n1 587560701 JAZPPOGIWITFNI-UHFFFAOYSA-N 309.281 2.863 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883619 CQAKHZGGJVIUTC-MBNYWOFBSA-N 323.396 2.904 0 1 DFAF COc1ccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c(OC)c1C 587786096 CGHQVMAARCRKRY-UHFFFAOYSA-N 310.357 2.840 0 1 DFAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(N)ncc2[nH]1 587927505 RVTMHFNXWZVZCW-LLVKDONJSA-N 312.373 3.099 0 1 DFAF Cc1oc(-c2ccsc2)nc1Cc1nc2cnnc(O)c2[nH]1 587027110 PFHZDGVNGYOVIY-UHFFFAOYSA-N 313.342 2.674 0 1 DFAF Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12 146989092 UKUKUXZDSNHMBO-UHFFFAOYSA-N 323.381 2.722 0 1 DFAF COc1ccc2cnc3c(C(=O)OCc4ccco4)cnn3c2c1 1772613255 NZFWTNGHZFXWDD-UHFFFAOYSA-N 323.308 2.841 0 1 DFAF CCc1cc(NCc2nc(C)c(C)cc2OC)c(=O)[nH]c1C 5847379 PAGSCJGKFDEZJT-UHFFFAOYSA-N 301.390 2.878 0 1 DFAF O=C(Nc1cnc2ccccn2c1=O)OCc1cccc(F)c1 169313115 ULDPTLGGNWIDBT-UHFFFAOYSA-N 313.288 2.582 0 1 DFAF C[C@@]12C=C[C@](C)(O1)c1c2c(O)n(-c2ccc3c(c2)OCO3)c1O 169690154 OQHLKRYCNVJSDG-IRXDYDNUSA-N 313.309 2.648 0 1 DFAF CC(C)(C)OC(=O)N1CCc2nc3ccccc3c(N)c2C1=O 206038365 YOMBOXNRDPBSQT-UHFFFAOYSA-N 313.357 2.750 0 3 DFAF Nc1ccccc1NC(=O)CCCCNC(=O)c1ccccc1 1857587592 PSDULCGBSAPYKD-UHFFFAOYSA-N 311.385 2.808 0 1 DFAF CCc1ccc(NC(=O)[C@H]2NC(=O)C[C@@H]2c2ccccc2)cc1 6820922 NUHOEIYNWXHYQD-AEFFLSMTSA-N 308.381 2.860 0 1 DFAF CCc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccn12 101209310 WBUFBMSPERPKAQ-HOTGVXAUSA-N 311.429 2.857 0 1 DFAF COc1ccc(NC(=O)N=[S@@](N)(=O)c2ccc(C)cc2)cc1 102785248 PXGAGQSDLBWXRK-JOCHJYFZSA-N 319.386 2.936 0 1 DFAF NNc1[nH]ncc2c3cc(OCc4ccccc4)ccc3nc1-2 100754461 PQMJSAWHRDDZMB-UHFFFAOYSA-N 305.341 2.927 0 1 DFAF N[C@@H](C[C@H](CC1CCC(c2ccccc2)CC1)C(=O)O)C(=O)O 27868783 FEOBBBLHGDLZBI-UAOKOLBASA-N 319.401 2.853 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C=C(CO)[C@@H](CC[C@@H]21)C3 6032074 ISPRHUJIKNEKQV-MYWIEBHBSA-N 320.473 2.891 0 1 DFAF biogenic CCn1cc(Br)c(Cc2nc3ccc(C)nc3[nH]2)n1 586999987 IERNIDRRHUCRNZ-UHFFFAOYSA-N 320.194 2.836 0 1 DFAF O=C1CCc2cc3nc([C@@H]4COc5ccccc5O4)[nH]c3cc2N1 586918843 SEJVWLDQCXOVFR-INIZCTEOSA-N 321.336 2.960 0 1 DFAF O=C(/C=C/c1nc2cc3nc(O)[nH]c3cc2[nH]1)Nc1ccccc1 587244561 PNDOZQBEIWWBFW-VOTSOKGWSA-N 319.324 2.797 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587223682 PICAKJDSPUIAGB-INIZCTEOSA-N 322.347 2.592 0 1 DFAF CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587396807 WGQHFHCNXKBENF-UHFFFAOYSA-N 318.373 2.534 0 1 DFAF COc1cc2c3c(c1)O[C@](CC(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587447626 UGKXAVDNSZJMTK-IFXJQAMLSA-N 324.332 2.813 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(Cl)ncnc2[nH]1 587069348 JFDGJWNOWBZUMJ-VIFPVBQESA-N 322.199 2.945 0 1 DFAF COc1cc2c(cc1OC)[C@@H](C(=O)C(F)(F)F)N(C)[C@@H](C)C2 962625289 LVDZNRWJJYKWTD-SDBXPKJASA-N 317.307 2.753 0 1 DFAF COc1ccc(Cc2c3cc4c(cc3cc[n+]2C)OCO4)cc1 14444072 NGFWBLADVOXNEY-UHFFFAOYSA-N 308.357 2.992 0 1 DFAF COc1cc(/C=C/C(=O)NCCc2cccc(F)c2)ccc1O 1857567982 PRXIYSYXSJNXMD-SOFGYWHQSA-N 315.344 2.912 0 1 DFAF Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccs2)cc1 213613 GZMGJAXBWJTFOB-UHFFFAOYSA-N 323.439 2.537 0 1 DFAF Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccccc2)n1 408382 QFOJQYLZDXTHIW-UHFFFAOYSA-N 305.341 2.560 0 1 DFAF O=C(O)CCc1ccc(CCNC(=O)c2ccccc2F)cc1 103299064 NDEZRPGRFMTDRP-UHFFFAOYSA-N 315.344 2.815 0 1 DFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@@]3(C)CC[C@]2(C)C=C1 2356410873 DEXMUHWUAXCBRB-JBDAPHQKSA-N 318.457 2.976 0 1 DFAF CCN(CC)C[C@H](CCCc1ccccc1)N1CCN(C)CC1 28526827 BLYRKAZTYSKEBK-FQEVSTJZSA-N 317.521 2.967 0 1 DFAF O=C(O)c1ccccc1S(=O)(=O)n1ccc2c(F)cccc21 28379559 YQOPLEXTOUMMNP-UHFFFAOYSA-N 319.313 2.716 0 1 DFAF in-vivo COc1ccc2cc([C@@]3(O)CN4CCCC[C@@H]4CO3)ccc2c1 64528244 WDIBAIKLRAYWDS-IEBWSBKVSA-N 313.397 2.878 0 1 DFAF COc1cccc(Cc2cn(-c3ccc(O)cc3)nn2)c1OC 64559423 CGKALDHPWBRBQU-UHFFFAOYSA-N 311.341 2.581 0 1 DFAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@](O)(OC3=O)[C@@]1(C)O 34551529 MPBLUBDRLXELAD-HFFVCJKMSA-N 320.429 2.948 0 1 DFAF Cc1[nH]nc2ncc(-c3cccc(NC(=O)/C=C/N(C)C)c3)cc12 221013530 PLPHPNTWLARELL-BQYQJAHWSA-N 321.384 2.947 0 1 DFAF COc1ccc([C@@H]2N(c3cc(C)on3)C(=O)[C@@H]3CCCN32)cc1 250965874 PKOMEKKHYBRNBK-HOCLYGCPSA-N 313.357 2.501 0 3 DFAF Cn1nc(-c2nc3ccc(Br)cc3[nH]2)c(F)c1O 587155541 MAGIZDRGWQUVQD-UHFFFAOYSA-N 311.114 2.571 0 1 DFAF COc1cccc(Cl)c1-c1ccc2c(O)nc(O)nc2n1 587368390 JFOFVAAIWQYCTO-UHFFFAOYSA-N 303.705 2.765 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1 586950290 FCQHSRQYGRTWLQ-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF COc1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cc1C 587250399 SYIUVMUFVKXKBH-UHFFFAOYSA-N 311.341 2.756 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CCN(C)C(C)C)[C@@H](C2)C3=O 587429661 QRLVLLVCCYDIFT-KBXCAEBGSA-N 303.402 2.932 0 1 DFAF Cc1ccc(OCc2nc3c(S)nc(S)nc3[nH]2)cc1 587565405 GXQILXUNMPMBNB-UHFFFAOYSA-N 304.400 2.818 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587783363 PXKSNLWVDHSOJS-MRVPVSSYSA-N 324.764 2.745 0 1 DFAF CCN(CC)CCC[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922030 OIQNYRQEFMMZIR-FUHWJXTLSA-N 322.424 2.762 0 1 DFAF Cc1c(F)ccc2c1[C@](C)(CC(=O)c1cnn(C)c1)NCC2 962091126 JLIKMEVNGGQNIU-KRWDZBQOSA-N 301.365 2.502 0 1 DFAF O=C([C@@H]1Cc2ccccc2[C@H](CC[C@@H]2CCO2)N1)C(F)(F)F 962760200 DMYSUQYMQSCTSQ-XBFCOCLRSA-N 313.319 2.943 0 1 DFAF CO[C@@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5858306 FIYHNDVUQSMJKI-JKSUJKDBSA-N 318.325 2.583 0 1 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)/C(=C/S(=O)(=O)O)CC1 14718617 DGQQFMFGQBQZSD-SAHWBMDUSA-N 300.420 2.912 0 1 DFAF Fc1ccc(Cl)c(OC2CCN(c3nccnn3)CC2)c1 165766261 QFPMRLIQHPZGIW-UHFFFAOYSA-N 308.744 2.712 0 1 DFAF COC(=O)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1 13747201 NPUDIGHTZPVFBJ-STQMWFEESA-N 312.207 2.848 0 1 DFAF N#Cc1cccc(CC(=O)Nc2ccc([C@H]3CCNC3)cc2)c1 117722790 HXADVBSYFGDARE-KRWDZBQOSA-N 305.381 2.816 0 1 DFAF O=C(NC[C@@H]1COCc2nc3ccccc3n21)c1ccccc1 2356664997 QGPGAQNOYOXEAS-CQSZACIVSA-N 307.353 2.538 0 1 DFAF O=C(C1CCC1)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356674253 AWRMLCHEIIUYKP-CQSZACIVSA-N 318.348 2.683 0 1 DFAF Cn1cc(-c2csc([C@](C)(O)c3cccc(F)c3)n2)cn1 61925786 LXHFTMOLTQDLKO-OAHLLOKOSA-N 303.362 2.939 0 3 DFAF COc1ccc2cc([C@H](C)c3nnc(S)n3N)ccc2c1 38982288 PEENUFMKGXFWCW-VIFPVBQESA-N 300.387 2.594 0 1 DFAF O=C(N1CCCCC1)N1CC(OCc2cccnc2Cl)C1 73275757 RZCRAGROAAKTDU-UHFFFAOYSA-N 309.797 2.542 0 1 DFAF COc1c(O)ccc(-c2coc3cc(O)ccc3c2=O)c1O 14758942 IELIPFOSZBGSTN-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic CCCCCCOc1ccc2c(c1)CCc1nnc(C)c(=O)n1-2 40977035 XDGUXNMYCQYKAD-UHFFFAOYSA-N 313.401 2.994 0 1 DFAF CNC[C@@H](CC(C)C)N1CCN(CCc2ccc(C)cc2)CC1 653918504 JGKILJVMAQBENK-HXUWFJFHSA-N 317.521 2.789 0 1 DFAF Cc1nn(C)c(N)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515400 MFNYQLGEDDGCKX-OAHLLOKOSA-N 311.385 2.896 0 1 DFAF Nc1ccc(C(=O)CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 587251925 RFXXUHCFTZCYCE-UHFFFAOYSA-N 321.340 2.543 0 1 DFAF CN(C)c1ncccc1-c1nc2cnc(Br)cc2[nH]1 587196500 XTZZARBKBUNRNG-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccnnc1 587868489 MRIGUCYUTFADET-UHFFFAOYSA-N 321.262 2.752 0 1 DFAF Cc1ccccc1-n1cc(-c2ccc3c(O)nc(O)nc3n2)cn1 587559294 WWKYJYNEEDLBFU-UHFFFAOYSA-N 319.324 2.597 0 1 DFAF COc1cc(C)c(N)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587250446 WKYADFFTUNGQMU-UHFFFAOYSA-N 323.278 2.890 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC3(C[C@H]1C)OCCO3)O2 587409802 UJZIDQFUDUXIDR-PXAZEXFGSA-N 317.385 2.844 0 1 DFAF CCOCc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)o1 586903651 SFMJTNXQGSKCOQ-UHFFFAOYSA-N 313.313 2.690 0 1 DFAF COC(=O)c1cc2nc(CCc3cccc(OC)c3)[nH]c2cn1 587930019 CBSVBYBVMSLGOE-UHFFFAOYSA-N 311.341 2.538 0 1 DFAF COc1ccc(N(C)c2nc(Cl)nc3c2ncn3C)cc1 1857745013 OPQGTLMFUABZTK-UHFFFAOYSA-N 303.753 2.793 0 1 DFAF CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169316007 CNOYGCOPXSTHED-FZKCQIBNSA-N 306.837 2.995 0 1 DFAF N#CN1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857611325 NCJZSHMEHQBYCP-INIZCTEOSA-N 306.369 2.880 0 1 DFAF Cc1cccc(NC(=O)[C@H]2NC(=O)C[C@@H]2c2ccccc2)c1C 4928252 QOHAOSJBKPCKFH-QAPCUYQASA-N 308.381 2.914 0 3 DFAF CO[P@@]1(=O)O[C@@H](c2ccccc2)[C@H](O)[C@@]1(O)c1ccccc1 6010163 QEPMUCMTLZPSSO-DUQZYUJVSA-N 320.281 2.804 0 1 DFAF CC[C@H]1C(=O)N(CC(C)C)[C@H]2Sc3ccccc3N2C1=O 28768895 QRRDXYLTRSOOEM-MEDUHNTESA-N 304.415 2.933 0 1 DFAF C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4C[C@@]2(O)[C@@H]2C[C@H](O)[C@H]5CCCC[C@@H]5[C@]42N13 2356571974 LRLHCPGABATAKK-ATDFCZISSA-N 317.473 2.550 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(CCOc2ccccc2)C1 61908762 NDTWAYRLHWGQGV-SFHVURJKSA-N 304.434 2.694 0 3 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4C[C@](O)(C1)[C@@H]4C[C@H]32 38214012 YNBJIQXDEGKJLG-BIDBXFDSSA-N 318.457 2.930 0 1 DFAF Cc1cc(C#N)cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 224888101 FAMMXMXUDBKFET-UHFFFAOYSA-N 319.368 2.642 0 1 DFAF CC(=O)OC/C(C)=C/COc1cc(O)c(C(=O)C(C)C)c(O)c1 238732475 LHTXJHYMYPSSKS-VZUCSPMQSA-N 322.357 2.825 0 1 DFAF COc1c(OC)c(/C=C/C(C)(C)O)c2oc(=O)ccc2c1OC 299870331 WCKNIJCEFGBCCT-CMDGGOBGSA-N 320.341 2.603 0 1 DFAF Cc1ccc(-c2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)o1 586905557 UBLOUMBDZHVHKI-UHFFFAOYSA-N 307.313 2.876 0 1 DFAF Brc1c[nH]c2nccc(-c3nc4cncnc4[nH]3)c12 587004108 QUPPLLYXBCVWBF-UHFFFAOYSA-N 315.134 2.659 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1nccnc1Cl)[C@@H](C2)C3=O 587421659 QNHPXZWRSYPXLR-QFYYESIMSA-N 316.744 2.801 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@@H](C2)C3=O 587442337 KGNWLAWCJAQVGP-KPZWWZAWSA-N 312.321 2.898 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ncc[nH]1)(c1ccco1)O2 587396843 QBPCMQLLNJZATQ-KRWDZBQOSA-N 309.325 2.802 0 1 DFAF Cc1ccc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c(F)c1 13831306 LVPGTZIEDZHZHS-UHFFFAOYSA-N 314.364 2.844 0 1 DFAF COc1ccc2c(c1O)-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 2561253 JIFBCUOVFPCZEW-LLVKDONJSA-N 311.337 2.539 0 1 DFAF endogenous,in-man C[C@@H]1CCCCN1c1nnc(NC(=O)NC2CCCC2)s1 6792134 IOWGZLAYBDJQFG-SNVBAGLBSA-N 309.439 2.981 0 1 DFAF C[C@@H](NCc1ccc(SCc2ccccc2)cc1)C(N)=O 27649576 FVPIWKJMLINOHB-CYBMUJFWSA-N 300.427 2.942 0 1 DFAF C[C@H](Oc1ccc(F)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 28101416 SCYITFBRSZEGAK-CLJRNHLWSA-N 307.365 2.761 0 1 DFAF CN(C)C1(COc2cnc(Cl)c(Br)c2)CC1 29126776 UGWDIIDORRQTIW-UHFFFAOYSA-N 305.603 2.971 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 61946954 CXGDRQWRJUSSAR-IEUZSFTNSA-N 308.462 2.722 0 3 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)C(=O)C[C@H]12 61946781 QHSZSKZLCCRGLJ-LTBXFRJVSA-N 306.446 2.930 0 3 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@H]5[C@@H](O)[C@]435)[C@@H]1CCC2=O 39025924 NBWAOOSJIZRZFL-OLBQYUKJSA-N 302.414 2.748 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)s1 36271064 CPVVACBPWSHEPT-YAHBQEAYSA-N 319.426 2.796 0 1 DFAF COc1cc2c(cc1O)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763370 JRYTYXYXIADWNT-QGHHPUGFSA-N 314.293 2.739 0 1 DFAF biogenic NC(=O)C[S@](=O)Cc1ccccc1-c1ccccc1Cl 73333895 PDWAEHKYXCPSAN-FQEVSTJZSA-N 307.802 2.741 0 1 DFAF Cc1ccc(N2C=C(c3ccccc3)[C@@H]3C(NN)=NC=N[C@@H]32)cc1 98082673 GWAMQWXXQUZGBA-IEBWSBKVSA-N 317.396 2.702 0 1 DFAF O=C1[C@H]2C[C@@]34CCCN5C[C@@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@@H]54 257530156 RFDVSXYPLPEIGZ-KENNEREKSA-N 306.409 2.566 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccnc4c1OCCC4)[C@@H](C2)C3=O 587435206 CKBWJRNVOPXHFA-SCLBCKFNSA-N 323.348 2.904 0 1 DFAF Oc1nccc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587156152 WTNLOCIKMBNHJQ-UHFFFAOYSA-N 309.098 2.627 0 1 DFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CN1CCCCC1 587651512 VRIPYSSBHLVETQ-UHFFFAOYSA-N 306.431 2.866 0 1 DFAF Cc1c(F)ccc2c1[C@](c1cccnc1)(c1cnccn1)NCC2 962092084 LTBQFODYWDHEAD-IBGZPJMESA-N 320.371 2.757 0 1 DFAF CCCn1ccc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)n1 963614661 YDLFMSZQSNHUBB-XIKOKIGWSA-N 315.417 2.934 0 1 DFAF CSc1nncc(-c2cnnc(SC3CCCCC3)n2)n1 1857608757 CMMNFNXNESKWQN-UHFFFAOYSA-N 320.447 2.870 0 1 DFAF O=C1c2ccccc2C(=O)N1C1=N[C@@]2(CCCCO2)CCS1 169316191 DVAKRJALSNLOOP-MRXNPFEDSA-N 316.382 2.672 0 1 DFAF N#CN1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857615733 MNRZGJNMYMKNGL-AWEZNQCLSA-N 306.369 2.880 0 1 DFAF COc1ccc(CCNC(=O)c2ccc3cccc(O)c3n2)cc1 1857763946 DRYXMCYRVXEMSL-UHFFFAOYSA-N 322.364 2.922 0 1 DFAF O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1 4239110 FCRLKKXGYSNCFH-UHFFFAOYSA-N 320.377 2.963 0 1 DFAF CCn1cc2nc(SC)n(CCc3ccccc3)c(=O)c2n1 7006404 PDGILLYOPKFNPA-UHFFFAOYSA-N 314.414 2.578 0 1 DFAF FC(F)(F)c1nnc(/N=c2\ssnc2Cl)s1 59064074 KGFIPFHDPVLBHD-SGAXSIHGSA-N 304.731 2.961 0 1 DFAF O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1 8610927 VRRIJXBSKKPRBF-UHFFFAOYSA-N 324.358 2.530 0 1 DFAF CCCCNC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)ccc12 28109373 MWLSEJRIEVPJNG-UHFFFAOYSA-N 303.362 2.767 0 1 DFAF Nc1c(Cl)cccc1C(=O)NCCCCCn1ccnc1 26378645 NVAPJJUEQRKBTK-UHFFFAOYSA-N 306.797 2.719 0 1 DFAF Cc1c(Cc2cnc(C(F)(F)F)nc2N)csc1CCO 29128991 WOWPAXLLLPVQGK-UHFFFAOYSA-N 317.336 2.573 0 1 DFAF NC(=O)c1sc2c(Br)ccc(Cl)c2c1N 63298546 PAIFYAZSILXLBO-UHFFFAOYSA-N 305.584 2.998 0 1 DFAF COC(=O)c1ccccc1C(=O)c1cn(OC)c2ccccc12 28395843 MDUYUTBBROYGJS-UHFFFAOYSA-N 309.321 2.717 0 1 DFAF Cc1c(Cc2ccccc2)c(=O)on1C(=O)N1CCCCC1 26848789 SKHJWYISDGMUDA-UHFFFAOYSA-N 300.358 2.795 0 1 DFAF C[C@]12C[C@H](O)[C@H](N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356474405 QPRBHGIRKWZUFJ-AUHRDQRISA-N 305.462 2.896 0 1 DFAF COC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@@](C)(CO)CCC[C@@]21C 2356696442 YYRHWNBNLWJLRP-WLWJZTKJSA-N 318.413 2.619 0 1 DFAF COc1ccc([C@H]2COc3cc(OC)ccc3C2=O)c(O)c1 6018026 DGASCIUHCLOTGU-CQSZACIVSA-N 300.310 2.768 0 1 DFAF biogenic O=C(N1CCC(c2ncon2)CC1)N1CCCc2ccccc21 71296909 BXAFVMOYFVXSFD-UHFFFAOYSA-N 312.373 2.822 0 1 DFAF CC1(C)Oc2ccccc2[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1O 40640845 RHCWEVZGWRKVCA-HOTGVXAUSA-N 315.344 2.829 0 1 DFAF COc1cccc2cc(C(=O)NC3CCCCC3)c(=N)oc12 84669362 LUFDYZFYLCODSE-UHFFFAOYSA-N 300.358 2.983 0 1 DFAF COc1cc(CCc2cc(=O)c3cc(O)ccc3o2)ccc1O 238775123 QLOATASAWKRWFU-UHFFFAOYSA-N 312.321 2.998 0 1 DFAF O=Cc1cn(Cc2cc(-c3ccc(F)cc3)cnc2Cl)nn1 299863505 PGHFIQUAGGRENX-UHFFFAOYSA-N 316.723 2.993 0 1 DFAF CCO[C@H](CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1 473110338 VLHKHZQZPUFOHZ-MRXNPFEDSA-N 318.373 2.860 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(F)cnc1OC)[C@@H](C2)C3=O 587426634 DQODVZWAXQGSFV-MEDUHNTESA-N 315.300 2.727 0 1 DFAF C[C@H](c1nc2c(O)nc(O)nc2[nH]1)c1ccccc1C(F)(F)F 587098253 PHNNBXFPWXTREV-LURJTMIESA-N 324.262 2.935 0 1 DFAF Cc1c(Br)ccc2nc([C@H](O)C(C)(C)CO)[nH]c12 586901221 GDGARGBMUGXPEY-NSHDSACASA-N 313.195 2.686 0 1 DFAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(NC=O)c2c1 587649717 ATEXMUVBEDIUIE-UHFFFAOYSA-N 314.366 2.807 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586963272 ZFHLOLRNXWQLJV-PRHODGIISA-N 314.374 2.930 0 1 DFAF Oc1nc(O)c2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2n1 587131773 SWQBIOYRQNBWGR-UHFFFAOYSA-N 318.283 2.646 0 1 DFAF O=C(O)c1ccccc1/C=C\c1nc2nc(Cl)c[nH]c-2n1 586879207 JNQYSBIKJXVZPG-WAYWQWQTSA-N 300.705 2.827 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3cncc(OC)c3[nH]2)cc1 587938685 YTPJLBZUISWHHR-MGPLVRAMSA-N 313.357 2.812 0 1 DFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](CCc2ccc(O)cc2)N1 962909188 KRVZNRDLUYIRDW-HOTGVXAUSA-N 315.344 2.804 0 1 DFAF COc1ccc2c(c1)[C@]1(CCC(=O)NC1(C)C)N(C(C)C)CC2 962088334 GRVMCVQKBYKLIE-IBGZPJMESA-N 316.445 2.846 0 1 DFAF CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O 13742033 HMRLDZHPNDPQNS-JXMROGBWSA-N 312.239 2.751 0 1 DFAF in-vitro Fc1ccc([C@@H]2[C@@H](c3ccncc3)N[C@@H]3SCCN32)cc1 169299245 XGMVHNIBSBJMQP-OAGGEKHMSA-N 301.390 2.939 0 1 DFAF CCOCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2 169335634 FNUWYOWSMWIROW-CTASWTNQSA-N 323.458 2.894 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)C(=O)OC)CC2=O 204615724 BTKPRJIAUNVBQO-QGHHPUGFSA-N 306.358 2.878 0 1 DFAF O[C@H]1[C@H](NCCCc2ccccc2)CCc2ccccc2[C@H]1O 1857535764 JUAZZRRYMHLYAE-AQNXPRMDSA-N 311.425 2.618 0 1 DFAF O=C(NC1CCCCC1)OCc1cn(Cc2ccccc2)nn1 1857638791 SCCLTNRIIKWYFD-UHFFFAOYSA-N 314.389 2.885 0 1 DFAF CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1c1cc(F)cc(F)c1 13473539 AFCVMGIKVHHDRF-KBPBESRZSA-N 303.374 2.929 0 1 DFAF N=C(N)c1ccc(/C=C/c2cc3ccc(C(=N)N)cc3[nH]2)cc1 6535148 ZGFPRKOKGDLAKC-FPYGCLRLSA-N 303.369 2.906 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C(=O)[C@H](O)CC[C@@]43C)[C@@H]1CCC(=O)O2 28524523 JKNJQLJNXNWQFK-OQSKLVKBSA-N 320.429 2.865 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@@H](CN1CCCC1)N1CCCC1 26004839 VAINNPXMBCNGSB-QGZVFWFLSA-N 315.461 2.802 0 1 DFAF N=C(N)c1ccc(Cc2ccc(-c3ccc(C(=N)N)nc3)o2)cc1 27526299 ZVQOVRUZPXYIOX-UHFFFAOYSA-N 319.368 2.501 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1C[C@H](O)C2 2356566424 HDWVMNMENSFFNJ-OOXLKWQUSA-N 308.462 2.722 0 1 DFAF C[C@H]1C[C@@H](C)CN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 34020213 IVGIWHMVIYRGBH-PHIMTYICSA-N 323.400 2.692 0 1 DFAF CC(=O)Oc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1 40901215 DOHRQHBDVPGDSW-UHFFFAOYSA-N 309.325 2.527 0 1 DFAF CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@@H]1O)[C@H]32 49067782 MLUWIHFRNPEMDX-OKYOBFRVSA-N 312.413 2.596 0 1 DFAF N=C(N)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587124362 NKOVLCYBUMHCGD-UHFFFAOYSA-N 317.299 2.553 0 1 DFAF CCc1cc(O)nc(SCc2nc3cc(C)cnc3[nH]2)n1 586966261 CWTAWMAEAIVKDL-UHFFFAOYSA-N 301.375 2.617 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1ccc(F)cc1)O2 587384563 MLRSAKUMFKWTTH-KRWDZBQOSA-N 315.300 2.662 0 1 DFAF O=C(O)c1cccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587057533 BBUMCJXCOLRJEW-CYBMUJFWSA-N 302.717 2.996 0 1 DFAF Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2cc(F)ccc21 13451754 DMENUFHFGZMOCB-SFHVURJKSA-N 313.376 2.559 0 1 DFAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2ccc(Cl)cc21 169371328 UKJJKBLWMYINRP-FPCVCCKLSA-N 309.752 2.820 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N[C@]34[C@H](C(=O)OC)[C@H]1C[C@@H]24 2356421480 LOOSNRNYCSXHDP-KHDPWXAISA-N 324.424 2.778 0 1 DFAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]1(CO)[C@@H](CC14CCCC4)[C@@](O)(C3)C2 2356372701 KPTCJWSMNFKKKN-TXRYZXOYSA-N 318.457 2.643 0 1 DFAF COc1ccccc1CNC(=O)Nc1ccc2cnccc2n1 25996427 WCWIUKCTKLZFCV-UHFFFAOYSA-N 308.341 2.960 0 1 DFAF COc1ccc2c(c1)ncn2-c1cccc(NC2CCNCC2)n1 29044966 JJTYSWJHEQSCQH-UHFFFAOYSA-N 323.400 2.593 0 1 DFAF O=C(CCc1ccc2c(c1)OCO2)C[C@H](O)Cc1ccccc1 73197867 MBGYGXUYNIKSCX-QGZVFWFLSA-N 312.365 2.911 0 1 DFAF Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1C(=O)O 28379320 FSVUAMOXCTUQEP-UHFFFAOYSA-N 315.350 2.885 0 1 DFAF in-vivo CCCN1CCCC[C@@]1(C)c1nc2c(C(N)=O)cccc2[nH]1 40980912 TUJCKTUZCVMCML-KRWDZBQOSA-N 300.406 2.773 0 1 DFAF COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1O 49033619 AVHHJLURQYHHDR-VQHVLOKHSA-N 313.309 2.751 0 1 DFAF COC(=O)c1[nH]cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587396649 NCBDVHVFMIFWRN-AWEZNQCLSA-N 314.341 2.707 0 1 DFAF COc1cc(-c2nc3cnccc3[nH]2)nn1-c1ccccc1F 587157177 XEWWSYCQRDLAOM-UHFFFAOYSA-N 309.304 2.958 0 1 DFAF CC[C@@H](CCC(=O)OC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442778 LSFVWRDDIWEMTG-CRPGXEFLSA-N 318.369 2.791 0 1 DFAF Cc1c(Br)ccc2nc(C3(O)CCOCC3)[nH]c12 586914181 VUTPWHWHCDGUFO-UHFFFAOYSA-N 311.179 2.632 0 1 DFAF C[C@]1(c2cn[nH]c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591172 BKDOTOUUOFJTFX-CRAIPNDOSA-N 322.320 2.992 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-n3ccnc3)nc1)O2 587389305 GNQSQZURCDMMRW-MRXNPFEDSA-N 320.352 2.864 0 1 DFAF COc1cc(O)c(-c2coc3cc(O)ccc3c2=O)cc1OC 14758958 UYOJEKMKWXYOEQ-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF endogenous,in-man O=C(Cc1nc(-c2cccc(Cl)c2)cs1)N1CCOCC1 16940712 IYZKJEGQVWLUNW-UHFFFAOYSA-N 322.817 2.865 0 1 DFAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCCc1ccccc1 169291644 DHQYUPWRESNGBC-BMAFBBPLSA-N 307.437 2.770 0 1 DFAF C[C@@H]1C[N+]2=C(NC[C@H]2C)N1CCC12CC3CC(CC(C3)C1)C2 169721168 QRTBIALKTSXXCU-HQLMBJAVSA-O 302.486 2.657 0 1 DFAF O=C(c1cccs1)c1nc(NCCCO)nc2ccsc12 1550056 BEHFCCCUBYKLIL-UHFFFAOYSA-N 319.411 2.778 0 1 DFAF Cn1cc(CN2CCC(n3cc(C4CCCC4)nn3)CC2)cn1 23338032 ZJEBWVJYTOICAF-UHFFFAOYSA-N 314.437 2.506 0 1 DFAF Cc1c[nH]c2ncnc(N3CC[C@@H](NCc4ccccc4)C3)c12 53313140 PEYCOFVFFPIRDS-OAHLLOKOSA-N 307.401 2.635 0 1 DFAF CCC(=O)N(c1ccc(C(=O)OC)cc1)[C@H]1CCC[C@@H]1N(C)C 28237856 INYWHQRSGYPPOR-HOTGVXAUSA-N 318.417 2.699 0 1 DFAF O=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)CNCC2 27902754 FDKUOGBMBLJESP-UHFFFAOYSA-N 322.817 2.787 0 1 DFAF CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1 61943077 KCLXVTSSWHVWBN-UBHSHLNASA-N 311.223 2.688 0 3 DFAF CC(C)(C)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64528266 VVTXBIDBCFLRRV-QPSCCSFWSA-N 317.385 2.801 0 1 DFAF COC(=O)C=CC=C[C@@H](O)CC=CCCC[C@H](C)OC(C)=O 2356444052 IHWLIPULVCVMGO-HOCLYGCPSA-N 310.390 2.701 0 1 DFAF C[C@@H]1[C@H](O)[C@H](O)[C@H]2C[C@]3(C)CC[C@@H]4[C@@H]3[C@@]1(CC[C@@]4(C)O)C2(C)C 2356631609 IIHHJQIAZFZTSD-VXVRXYRISA-N 322.489 2.968 0 1 DFAF CCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1 39243748 QCQYODARJSKOCU-UHFFFAOYSA-N 316.357 2.793 0 1 DFAF Cn1cc2c(n1)c(=O)[nH]c1c(OCc3ccccc3)cccc12 72170923 DZDVNLWZIJIPCT-UHFFFAOYSA-N 305.337 2.994 0 1 DFAF COc1cc(O)c2c(c1)C(=O)[C@@]1(O)c3ccccc3C(C)(C)[C@@H]1C2 13383525 WCFDSFKWIUXBOY-FXAWDEMLSA-N 324.376 2.935 0 1 DFAF biogenic COc1ccccc1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1 14756936 YHZJRFKTTMDPDF-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic Cc1nc(C)c(COc2ccc(/C=C/C(=O)O)cc2O)nc1C 73139356 GHNVIFXDUWMWSW-FNORWQNLSA-N 314.341 2.784 0 1 DFAF CS[C@@H]1NC(=O)[C@@H]2[C@H](N1)c1ccccc1CC21CCCC1 221467234 LFCPVFZPDWNTAE-LZWOXQAQSA-N 302.443 2.826 0 1 DFAF CC1=C[C@@H]2C[C@@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@H]1C(=O)O 85592715 SFTQDPVLDKOILY-WMGBQKKDSA-N 308.418 2.903 0 1 DFAF in-man Clc1ccccc1[C@H](CNCN1CCCC1)n1ccnc1 40576487 UNNMSJVUOQQCDD-INIZCTEOSA-N 304.825 2.769 0 1 DFAF CC(C)[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)N(C)C 587198561 KEXCHQQRXIDVPU-KRWDZBQOSA-N 316.449 2.654 0 1 DFAF CCc1cc(OCc2nc3c[nH]c(=N)[nH]c-3n2)ccc1Cl 587052814 NVQMZUOPOKYJNV-UHFFFAOYSA-N 303.753 2.512 0 1 DFAF Brc1c[nH]c2nccc(-c3nc4ncc[nH]c-4n3)c12 587004529 WBUKKHKSWLFLED-UHFFFAOYSA-N 315.134 2.610 0 1 DFAF CC(=O)OC[C@@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963068134 BPQZDEXKPLQMIQ-IBGZPJMESA-N 310.397 2.651 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cccnc1OCC(F)(F)F)NCC2 963329768 SVIXIKZDGNLBFS-AWEZNQCLSA-N 324.302 2.963 0 1 DFAF CCc1cc(=O)n2nc(N[C@H](C)c3cccc(Cl)c3)[nH]c2n1 1772656780 WODRZRLQRSHKLT-SECBINFHSA-N 317.780 2.807 0 1 DFAF COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@@H]21 5699808 PSCUSBHTWIZHDR-VNQPRFMTSA-N 302.418 2.545 0 1 DFAF COc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@@H](O)[C@@H]4O)cc1 13462445 UBACNSNNFBHJLG-AQNXPRMDSA-N 322.360 2.957 0 1 DFAF in-man N[C@H]1CN(c2ncccn2)C[C@@H]1c1ccc(Cl)cc1Cl 14958697 XDFIFHVICUYMGV-YPMHNXCESA-N 309.200 2.715 0 1 DFAF NCC(CCN1CCC(N)CC1)(c1ccccc1)c1ccccc1 1857589529 DMFWSQPGVKDEQZ-UHFFFAOYSA-N 323.484 2.745 0 1 DFAF COc1ccccc1CN1CCCC2(CCN(C(C)=O)CC2)C1 3956174 FOUYXHXNIXOSFO-UHFFFAOYSA-N 316.445 2.920 0 1 DFAF CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)[C@H]1N2C 102848638 VREKUGICFKHXGA-HOCLYGCPSA-N 324.380 2.609 0 3 DFAF C[C@@]1(C(=O)NCC2CC2)CCN1C(=O)C/C=C/c1ccccc1 61928257 BFLOKHQEHFGKFJ-MEQKGCOVSA-N 312.413 2.607 0 3 DFAF CCNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(F)c(Cl)c1 61908688 XJHJQWSRQMWVFV-OAHLLOKOSA-N 312.772 2.610 0 3 DFAF COc1cc2c3c(c(=O)n(C)c2cc1OC)C=CC(C)(C)O3 15216886 SDOYZQXLUZLVPT-UHFFFAOYSA-N 301.342 2.740 0 1 DFAF biogenic CN1CC[C@]2(CCCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49112570 ZGCQQNOSHCIHEN-HOTGVXAUSA-N 304.777 2.562 0 1 DFAF C[C@@H](CCNC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 40936759 NPMJSVQNMVYLOG-NSHDSACASA-N 300.406 2.688 0 1 DFAF c1ccc(-c2cn(-c3cc4nnnn4c4ccccc34)nn2)cc1 84635635 HOEDSAXZQOGRLT-UHFFFAOYSA-N 313.324 2.525 0 1 DFAF CCOC(=O)[C@@H]1[C@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400970 SSKYOFMENALSCN-DJCROIMJSA-N 317.385 2.890 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CN(C)C)N1 587742683 SVQNSWUREJFMNA-YMTOWFKASA-N 315.230 2.899 0 1 DFAF COc1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cc1OC 586959921 SYYOSVFKRIZIAO-UHFFFAOYSA-N 310.375 2.677 0 1 DFAF Oc1nccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042375 SUAKMDNMDARXGW-QWHCGFSZSA-N 312.398 2.610 0 1 DFAF CCOC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1 587241714 GLZOEKCWYYERHE-UHFFFAOYSA-N 324.340 2.897 0 1 DFAF COC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868759 SLMAGGMNCQHSGZ-UHFFFAOYSA-N 301.224 2.587 0 1 DFAF COc1ccc([C@H]2C[C@@H]2c2ccc3c(O)nc(O)nc3n2)cc1 587562139 ZNUYMBVIHJCUHH-OLZOCXBDSA-N 309.325 2.716 0 1 DFAF CCOC(=O)[C@@]1(CC)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962620870 AKNCNPXXSBQOOQ-KPZWWZAWSA-N 321.417 2.749 0 1 DFAF CN1CCc2c(Br)cccc2[C@@]1(C)c1ccncn1 963279860 KABSSCRRESARQP-HNNXBMFYSA-N 318.218 2.991 0 1 DFAF CCCC[C@@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 12726832 JXYFNYSCEQNPQC-QGZVFWFLSA-N 324.424 2.900 0 3 DFAF COc1ccc(CCc2ccc(O)c(OC)c2C(=O)O)cc1 13328319 FMLAMXUTSNGLND-UHFFFAOYSA-N 302.326 2.893 0 1 DFAF biogenic CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2ncccn2)C1 203475557 QOQUWBRKCCMTKR-QGZVFWFLSA-N 324.428 2.742 0 3 DFAF N#CN1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857615734 MNRZGJNMYMKNGL-CQSZACIVSA-N 306.369 2.880 0 1 DFAF CC1(C)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)N1CCc2n[nH]cc2C1 1857642494 QVCDNJXDFBDGEU-HOTGVXAUSA-N 313.376 2.873 0 1 DFAF O=C1N(Cc2ccccc2F)c2ccccc2C12OCCCO2 217567 WWTPFRGNPFUWKY-UHFFFAOYSA-N 313.328 2.962 0 3 DFAF CNCC[C@@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 58582800 JORAUIMOUGISHQ-HNNXBMFYSA-N 301.781 2.679 0 1 DFAF COC(=O)/C=C(/C)Cc1cccc(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)c1 103191058 CSAWTXFZCCPLBA-OPOABJSVSA-N 318.413 2.675 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 26741470 YMCWOAZGWMZGQT-IZGRHMBUSA-N 304.430 2.850 0 1 DFAF Nc1ccnc(-c2nn(Cc3ccccc3F)c3ncccc23)n1 27877744 SZTDIBRPCUKACV-UHFFFAOYSA-N 320.331 2.658 0 1 DFAF CC(=O)OCCCCC[C@H]1Cc2c(C)c(O)cc(O)c2C(=O)O1 2356648994 WNZIMKZOGATFHC-LBPRGKRZSA-N 322.357 2.611 0 1 DFAF CCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@@]1(C)[C@H](CC)OCOC 2356700287 GQEOYJDEOYPIFQ-PCBIJLKTSA-N 302.411 2.911 0 1 DFAF F[C@@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2ccccc2o1 2356705169 YXIBJYTTXBWHEI-CZUORRHYSA-N 320.364 2.546 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CN2CCC1CC2 29462242 BWPLDGQUFBEEKZ-IAQYHMDHSA-N 309.793 2.745 0 1 DFAF CC(C)c1cccc(C(C)C)c1OC(=O)OC[C@@H](N)C(=O)O 38277745 ZTISWZUOQDAFPL-CYBMUJFWSA-N 309.362 2.861 0 1 DFAF investigational COc1ccc(-c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)cc1 38605873 WMVMUCNYLVURBS-UHFFFAOYSA-N 318.336 2.886 0 1 DFAF CCCCN1C(=O)C(=O)NC[C@H]1Cc1cccc2ccccc12 199199895 PSROXJUGLVOYGR-MRXNPFEDSA-N 310.397 2.509 0 3 DFAF CC1(C)CC(=O)[C@H](O)[C@@]2(C)[C@@H]3C[C@]4(CO)C=C[C@@H](C4)[C@H]3CC[C@H]12 238757955 KKTZGRHKRAHOHR-HNXQGBHYSA-N 318.457 2.954 0 1 DFAF Cc1nn(-c2ccccc2)c2nc(CN3CCCCC3)nc(O)c12 653831346 VKAQIFJXKGCGST-UHFFFAOYSA-N 323.400 2.815 0 1 DFAF CC(C)[C@](C)(O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586887432 IBOGTPQTBHQKGK-JTQLQIEISA-N 308.691 2.840 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2cc(C(F)(F)F)cnc2[nH]1 587786547 RMKJWRLVEUKGMZ-SSDOTTSWSA-N 301.268 2.718 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587963865 UVXQKHZDZMJIEB-QWHCGFSZSA-N 315.417 2.661 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C4CC4)nn1C)[C@@H](C2)C3=O 587432127 NMMCBWMHGLMUFV-KPZWWZAWSA-N 310.353 2.795 0 1 DFAF Cc1ccc(/C=C\c2nc3c(O)nc(S)nc3[nH]2)cc1F 587143896 CCNGEJSRZYMISR-PLNGDYQASA-N 302.334 2.965 0 1 DFAF NC(=O)N1CCc2sccc2[C@@H]1c1ccc(O)c(F)c1F 962705996 IGQIROFXRWJBRP-CYBMUJFWSA-N 310.325 2.758 0 1 DFAF Cc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)o1 963230208 LXGDNCNOJMNHQD-WBVHZDCISA-N 308.337 2.825 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@H](c3cccnc3Cl)c3cccc1c32 963017613 DAUVRRYRSKBGFA-MGPLVRAMSA-N 313.788 2.878 0 1 DFAF CS(=O)(=O)c1ccc(-c2cc(CO)nn2C2CCCC2)cc1 13560503 DEICHVOHTKXBQO-UHFFFAOYSA-N 320.414 2.561 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 169368044 GOJWRHCDABBPFH-ATIJWBHDSA-N 318.804 2.774 0 1 DFAF CCCC1=Nc2ncnn2[C@H](c2ccco2)[C@@H]1C(=O)OCC 169690772 RDMYLTKVTJWXIS-CHWSQXEVSA-N 302.334 2.526 0 1 DFAF C[S@](=O)CCCCNC(=S)SCCc1ccccc1 1857765614 UWKPYOQMQJNUJC-IBGZPJMESA-N 315.529 2.996 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@H]1CCc1cc([C@@](C)(O)CO)ccc12 2356378401 JGNPUBAMNFDQHS-WCIQWLHISA-N 318.457 2.889 0 1 DFAF COC(=O)c1[nH]nc(C(=O)OC(C)(C)C)c1-c1ccccc1 8684677 AURORFYANQYGEG-UHFFFAOYSA-N 302.330 2.819 0 3 DFAF CC1CCN(C(=O)c2c(-c3cccnc3)noc2[C@@H](C)O)CC1 2356303268 PNQXZHZILVEUKH-GFCCVEGCSA-N 315.373 2.662 0 1 DFAF COc1cc2c(cc1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2 2356452926 IFGLXSNEVZPIMD-BVGQSLNGSA-N 303.402 2.728 0 1 DFAF CC1=C[C@H](O)[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@]1(O)C=CC=CC(=O)O 2356572967 UIZBWUKMTZMEGS-WXVKASLPSA-N 306.402 2.534 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)C=CCC[C@H]1O 2356588235 MIEWCUANQVMLSO-MIGQKNRLSA-N 312.406 2.757 0 1 DFAF C[C@@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)N1CCOCC1 23180833 CUWYYTZWBWMQCD-OCCSQVGLSA-N 310.463 2.672 0 3 DFAF NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccc(F)cc3)cc2)N1 144285214 AQOBMGIKHTWQEH-SJORKVTESA-N 314.360 2.683 0 1 DFAF COc1ccc(-c2nc(CNCCCn3ccnc3)co2)cc1 72103224 GMNAOPXLJTZCBC-UHFFFAOYSA-N 312.373 2.727 0 1 DFAF C/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@H]34 38229892 NDMCSKPJAMKSOO-INWQSEFJSA-N 324.424 2.555 0 1 DFAF COc1cc(O)c2c(=O)c(-c3ccc(O)c(C=O)c3)coc2c1 140905621 RISJJWXPVASCJA-UHFFFAOYSA-N 312.277 2.692 0 1 DFAF CN(CCc1cccc(F)c1)[C@H]1[C@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@H]3C[C@H]2[C@H]5[C@@H]14 261167808 SGFPDDMJMPKKTB-VPAKQUHVSA-N 311.400 2.625 0 1 DFAF CN1C(=O)/C(=C\c2ccc(-c3ccc(F)c(F)c3)o2)NC1=S 474604824 FFXLBHNCWIKYFU-KPKJPENVSA-N 320.320 2.912 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(N)ccnc1Cl)[C@@H](C2)C3=O 587419569 GVIFQYGRPBWTTC-VFZGTOFNSA-N 316.744 2.815 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)NC(C)=O)CC2=O 587470010 KLRCBKZEAPHXMZ-QGHHPUGFSA-N 305.374 2.593 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncn2C)N1 587751775 AOMGWUSCXXFCKT-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF C[C@]1(CCCO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606274 DJAIPBKJXCRURD-CRAIPNDOSA-N 314.337 2.885 0 1 DFAF CCc1nccn1C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431596 PJAYBYQTCWGDQW-FZKQIMNGSA-N 312.369 2.660 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(F)s1)NCC2 962934190 VSPLSXONXCVEPM-OAHLLOKOSA-N 304.390 2.824 0 1 DFAF C[C@@H]1CCC[C@]2(CCN3CC[C@]4(CCC[C@@H](C)O4)NC3=N2)O1 1772639911 CQCMMTZAJLLCKE-MUIFIZLQSA-N 307.438 2.612 0 1 DFAF COC[C@@H]1CCN(Cc2c[nH]nc2-c2ccc(OC)c(F)c2)C1 12305076 XMQWCVKWFYUBMX-GFCCVEGCSA-N 319.380 2.693 0 3 DFAF Oc1nc2cc(C(F)(F)F)c(-n3ccnc3)cc2n2ccnc12 13763206 ZPSHBDBNFJISFL-UHFFFAOYSA-N 319.246 2.793 0 1 DFAF CN1CCN(c2nc(-c3ccoc3)cc(-c3ccco3)n2)CC1 13808393 AKMGJJTVIPHEOZ-UHFFFAOYSA-N 310.357 2.748 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2[C@@H](O)C[C@H]1N2C 13863554 AYJLXYNWMUJZRS-KURKYZTESA-N 323.392 2.604 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 13674174 RFMKWBMPDNCUNR-OIXWSJKVSA-N 306.446 2.930 0 1 DFAF CC[C@H](C)c1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2nc1O 233418 AQXCRYVNVYJQQC-SRVKXCTJSA-N 316.405 2.858 0 1 DFAF COc1cc2sn(CCN3CCCCC3)c(=O)c2cc1OC 29401131 KFGUAIOTKZATMD-UHFFFAOYSA-N 322.430 2.566 0 1 DFAF CC(=O)OCC(C)=CCOc1cc(O)c(C(=O)C(C)C)c(O)c1 2356527634 LHTXJHYMYPSSKS-UHFFFAOYSA-N 322.357 2.825 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2[C@H](O)c1c3[nH]c2ccccc12 2356667176 KDRFNXOMCKQGNV-JAJCWUMOSA-N 310.397 2.515 0 1 DFAF CCOc1ccc(C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1 2356843331 NKUQIYDOZWNRGC-CQSZACIVSA-N 323.389 2.948 0 1 DFAF Clc1ccccc1C[C@H](c1nccs1)N1CCNCC1 36093246 FLCMZOWXDMNREV-CQSZACIVSA-N 307.850 2.986 0 1 DFAF OC1([C@@H](CN2CCNCC2)c2cccc(F)c2)CCCCC1 40895298 PIBZTCVMCNNFRR-KRWDZBQOSA-N 306.425 2.510 0 1 DFAF in-vitro COc1ccc(-c2csc(CCn3[nH]c(C)cc3=O)n2)cc1 136855957 HFJHIOROYHWLDD-UHFFFAOYSA-N 315.398 2.860 0 1 DFAF C[C@]12C[C@@H](O)CC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12 238735298 DAQGWKMOJQCPRA-YRXSUQAFSA-N 306.446 2.930 0 1 DFAF c1cc(COC[C@@]23CCC[C@@H]2CN(C2CCOCC2)C3)ccn1 96111041 BLWCCFHUECVIME-MJGOQNOKSA-N 316.445 2.879 0 1 DFAF Nc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cc1N 587126725 NDWLFPOGKITDJM-UHFFFAOYSA-N 314.311 2.667 0 1 DFAF Cc1c(CC(=O)C(F)(F)F)[nH]c2ccc(S(C)(=O)=O)cc12 587650142 YLGRNHBHMSLYID-UHFFFAOYSA-N 319.304 2.554 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3cc(C)cnc3[nH]2)c1 586922802 ZUQZETABDGBVAO-UHFFFAOYSA-N 315.398 2.651 0 1 DFAF COc1cncc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587055884 FJJSUFFHMVYNAX-NSHDSACASA-N 302.765 2.862 0 1 DFAF CC[C@@]1(Cc2nc3cnnc(O)c3[nH]2)CC(=O)c2ccccc2C1 587960484 MAQCVSMOCGQEMS-SFHVURJKSA-N 322.368 2.827 0 1 DFAF C[C@]1(c2nc3cc(F)cnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587175269 XAGHZRKGRCHFFH-MRXNPFEDSA-N 315.279 2.864 0 1 DFAF COc1cc2c(cc1OC)[C@H](C(=O)C(F)(F)F)N(C)[C@H](C)C2 962625281 LVDZNRWJJYKWTD-AMIZOPFISA-N 317.307 2.753 0 1 DFAF C[C@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894290 IHFGNDFBMHDCGN-BBRMVZONSA-N 320.751 2.737 0 1 DFAF CC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1 15935149 OVECOWSUCJXKCA-CQSZACIVSA-N 317.838 2.527 0 3 DFAF CN(CCC(C)(C)N)c1nc(-c2ccncc2)nc2cnccc12 1857570675 USJDAFDGWHKLDY-UHFFFAOYSA-N 322.416 2.650 0 1 DFAF COCCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1 1738333 WOSNQZFRIJWSBJ-UHFFFAOYSA-N 307.357 2.659 0 1 DFAF Cc1c(Cc2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O 28866194 MUQHHGGZNLLQRO-UHFFFAOYSA-N 307.344 2.792 0 1 DFAF O=C1c2ccc(-c3ccc(Cl)s3)nc2CCC1(CO)CO 66077287 PXEWDEFRQSTWAK-UHFFFAOYSA-N 323.801 2.563 0 1 DFAF COc1c(O)ccc2c1O[C@H]1c3ccc4c(c3OC[C@H]21)OCO4 2356558606 GEVZGZXYEIXYOS-MFKMUULPSA-N 314.293 2.739 0 1 DFAF C[C@@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O)C(C)(C)C 28820102 IPBHDWBESHGLKV-SNVBAGLBSA-N 313.401 2.618 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@H]1CCC[C@H](C)O1)C2 13398645 COFDRZBGPVKKJQ-GDLCADMTSA-N 306.358 2.830 0 1 DFAF biogenic,in-vitro CCOC(=O)C[C@]1(C)C(=O)Nc2ccc(Br)cc21 34817245 GDYKXEYJRQCRRI-ZDUSSCGKSA-N 312.163 2.612 0 1 DFAF COc1ccc(C(=O)c2sc(N3CCCC3)nc2N)cc1 73196827 WLYNFXORWYGBCW-UHFFFAOYSA-N 303.387 2.565 0 1 DFAF CN(C)C(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccn1 72103265 DFZCPUIYHNUZDZ-ZDUSSCGKSA-N 324.306 2.856 0 1 DFAF COc1cccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)c1 40423301 CSGURKIYEFTRHG-WBVHZDCISA-N 302.418 2.701 0 1 DFAF COc1ccc(C)c2sc(NC(=O)[C@@H]3CCCOC3)nc12 84703704 SMUATKFBEKMVIQ-SNVBAGLBSA-N 306.387 2.978 0 1 DFAF COc1cncc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12 587177430 JAIAQSYKTLHMQL-UHFFFAOYSA-N 313.336 2.768 0 1 DFAF Nc1ccnc2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc12 586877886 UZKBGPXMJLIDNC-UHFFFAOYSA-N 306.369 2.969 0 1 DFAF Cc1cnc2[nH]c(Cn3nc(C)c(Br)c3C)nc2c1 586978973 MTQFVIXNJQBYFO-UHFFFAOYSA-N 320.194 2.890 0 1 DFAF COc1cccc(Cc2nc3c(S)nc(S)nc3[nH]2)c1 587931366 OHYREVVQDLOGRH-UHFFFAOYSA-N 304.400 2.530 0 1 DFAF CN[C@H](c1cccnc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587224961 UANSXZBZVOPRSJ-GFCCVEGCSA-N 307.279 2.681 0 1 DFAF COC(=O)[C@H]1[C@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397647 AETPEJIXXSXYEU-VMDBXTETSA-N 303.358 2.500 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1ncccn1)O2 587388749 AQJUXBZKPOXFGL-INIZCTEOSA-N 320.352 2.864 0 1 DFAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ncccc12 587521747 JYQRRUZBTBAEET-IBGZPJMESA-N 320.348 2.773 0 1 DFAF O=C(O)c1cccc2c1CCN[C@H]2c1n[nH]c2ccc(F)cc12 963130605 KWUGQVYYWCQYDM-OAHLLOKOSA-N 311.316 2.635 0 1 DFAF CNC(=O)C1CCN(c2nc3c(C)cc(C)cc3s2)CC1 5107330 ZQQDPHDYLJIABM-UHFFFAOYSA-N 303.431 2.876 0 1 DFAF Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)N[C@@H]1CCCC[C@@H]1C)O2 5069836 PQFYAEUUKARUPR-WOSRLPQWSA-N 316.401 2.780 0 1 DFAF Cn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2cc(F)ccc21 13451759 DMENUFHFGZMOCB-GOSISDBHSA-N 313.376 2.559 0 1 DFAF Cc1nc2ccccc2c(=O)n1NC(=O)c1cc2ccccc2o1 15993858 HQDVCEQSSWWFLP-UHFFFAOYSA-N 319.320 2.835 0 1 DFAF O=C(NCCc1cccc(Cl)c1)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 169694023 LBSALAHKZWDRNS-CTHBEMJXSA-N 321.804 2.746 0 1 DFAF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccccc2)[C@@H]1C 169714781 YBSGHBBOEYZGSD-IAQYHMDHSA-N 315.369 2.904 0 1 DFAF COc1ccc(-n2nnc3c4nc(C)ccc4c(C)nc32)cc1 1857617526 XOWVHMYXPPKJHG-UHFFFAOYSA-N 305.341 2.989 0 1 DFAF O=C(CSC(=O)c1ccccc1)OCC(=O)c1ccccc1 2489918 VOOIBFYDBAVJES-UHFFFAOYSA-N 314.362 2.986 0 1 DFAF COc1ccc(-c2noc(C(=O)NC(C)(C)C)c2[C@@H](C)O)cc1 2356294464 PAARPEBZSFNDRM-SNVBAGLBSA-N 318.373 2.932 0 1 DFAF CCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(F)c(C)c2)C1 61895976 SRJDSXMVFJZKQI-QGZVFWFLSA-N 306.381 2.513 0 3 DFAF O=C(Cc1cccc(Br)c1)c1c(O)cc(O)cc1O 28570880 WPSJQEQFJDILNT-UHFFFAOYSA-N 323.142 2.991 0 1 DFAF CC(C)Cc1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 40464964 NPIUWBVAGMYCKN-UHFFFAOYSA-N 302.355 2.806 0 1 DFAF Fc1cnccc1-c1nc(N[C@@H]2CCNC2)c2sccc2n1 223676943 FPNFHPMHNDQPCT-SECBINFHSA-N 315.377 2.666 0 1 DFAF CCOC(=O)C(Oc1ccc2ccccc2c1)C(=O)OCC 45195652 NRJUBKRKTVDSST-UHFFFAOYSA-N 302.326 2.713 0 1 DFAF C[C@]12Nc3ccccc3C(=O)N1Cc1cnnn1-c1ccccc12 95599723 WQCFYQAIRHBNKI-SFHVURJKSA-N 317.352 2.522 0 3 DFAF CN1CCCn2c1nc1ccc(OCc3ccccc3)cc1c2=O 299825895 CSFLHVJDZJVTBH-UHFFFAOYSA-N 321.380 2.815 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H]3CO 586990999 JSWYKAAKSJOCOR-VIFPVBQESA-N 303.317 2.784 0 1 DFAF COC(=O)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1 587252141 XIUVDGJTELMIMB-UHFFFAOYSA-N 323.352 2.747 0 1 DFAF Oc1nc(O)c2ccc(CCc3c[nH]c4ccccc34)nc2n1 587555541 PPDLBEOEHGKEEJ-UHFFFAOYSA-N 306.325 2.703 0 1 DFAF Oc1nccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586996322 FFDNFCPBSOAVEL-LLVKDONJSA-N 320.146 2.508 0 1 DFAF COc1ccc(C[C@@H](C)c2nc3ccnc(N)c3[nH]2)cc1OC 587927700 WJYQBAROPOHIDD-SNVBAGLBSA-N 312.373 2.904 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncccn1 587586625 KWBDDQSLCFTVJD-YOEHRIQHSA-N 320.304 2.885 0 1 DFAF CC[C@]1(C(=O)OC)NC2(CC2)Cc2ccc(Br)cc21 961610958 CHZGVFXVRWCXFF-HNNXBMFYSA-N 324.218 2.906 0 1 DFAF Nc1nc2c(c(N3CCCCC3)n1)N[C@@H](c1ccccc1)CN2 13474490 GVLFCTJITPSASQ-CYBMUJFWSA-N 310.405 2.628 0 1 DFAF OC[C@@H]1O[C@@H]2c3ccccc3CO[C@H]2[C@@H]1OCc1ccccc1 16953211 YIRCGTPRDKWRHB-WJFTUGDTSA-N 312.365 2.603 0 1 DFAF COc1ccc(-c2ccc(-c3nnn([C@H](C)C(=O)O)n3)cc2)cc1 919939 QJXLOKVINXKENL-LLVKDONJSA-N 324.340 2.661 0 1 DFAF O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccc(F)cc1 102386996 RLQKXEZKBFQSRO-KFWWJZLASA-N 319.376 2.811 0 1 DFAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C(F)(F)F)cc1 61897081 RMHJQZQZAWJDPS-CQSZACIVSA-N 315.291 2.873 0 3 DFAF COc1ccc2ccccc2c1C(=O)N[C@H]1CN2CCC1CC2 29330102 VGNHDWYAEQGWKW-INIZCTEOSA-N 310.397 2.672 0 1 DFAF COc1c(/C=C2\NC(=O)NC2=O)ccc(OC(C)(C)C)c1Cl 64559664 XGWMALNSJWLRRQ-CLFYSBASSA-N 324.764 2.706 0 1 DFAF CCC(=O)N1CCC(NC(=O)Nc2ccccc2Cl)CC1 64513533 ZXXLYCNURFPNQX-UHFFFAOYSA-N 309.797 2.863 0 1 DFAF CCCOC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12 72178192 QKQBPPYPMKFWCM-UHFFFAOYSA-N 323.352 2.874 0 1 DFAF CN1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@@H]21 84712069 SWNSJLBQDHUEJV-KXBFYZLASA-N 304.397 2.980 0 1 DFAF CC(C)Cc1noc([C@@H]2CCc3c(nnn3C(C)(C)C)C2)n1 653761913 QRGMPDLSQNWAOC-LLVKDONJSA-N 303.410 2.887 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCO)N1 587829438 WRDRZFSHEFOMCY-OQPBUACISA-N 302.187 2.720 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3cnc(Cl)[nH]c-3n2)cc1 587938330 UZKSEJCCOKLHDO-QPUJVOFHSA-N 318.764 2.804 0 1 DFAF CN(C)CCOc1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587026465 XWEBGGXFIBGXJY-HNNXBMFYSA-N 316.430 2.613 0 1 DFAF CC1(C)COC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587535923 PFRPHETUPDDXSU-GOSISDBHSA-N 300.354 2.852 0 1 DFAF Cc1c(-c2nc3nc(Cl)ncc3[nH]2)oc2c1[C@H](O)CCC2 586905517 SBGNVRKTSXHXQS-MRVPVSSYSA-N 304.737 2.944 0 1 DFAF COc1cc(C)nc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435759 JOXBZKJETLNIAE-ACJLOTCBSA-N 311.337 2.896 0 1 DFAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2C1=O 957820217 FESPFEROHMNCHN-ZBFHGGJFSA-N 324.332 2.873 0 1 DFAF CCOC(=O)C[C@@]1([C@@H](C)CC)NCCc2c1c(C(C)C)nn2C 962920366 MOVBHOKISKOZMX-UGSOOPFHSA-N 321.465 2.884 0 1 DFAF Nc1nc(N)c2nc(CSc3ccc(Cl)cc3)cnc2n1 5974142 LFNKIKQKAVWYBC-UHFFFAOYSA-N 318.793 2.530 0 1 DFAF CC(=O)Nc1ccccc1O[C@@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 169303411 CQKUXIHJJBNVMQ-MJBXVCDLSA-N 318.417 2.917 0 3 DFAF Cn1cc[n+](COC[C@@H]2CCCc3ccccc32)c1CN=O 169712990 NVAAQFULNGKHHE-HNNXBMFYSA-N 300.382 2.673 0 1 DFAF CNC(=O)c1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1 26931 XEYZCKZMDNQROP-IBGZPJMESA-N 323.396 2.814 0 1 DFAF c1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1 103287369 FJTULRDAZPXBDV-UHFFFAOYSA-N 313.386 2.667 0 1 DFAF OCCN1CCN([C@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 22937718 UAAUMFKLNOFEDU-SFTDATJTSA-N 322.452 2.873 0 1 DFAF OCCc1cccc(OCCCc2cc3c(cc2O)CCO3)c1 25972031 MAFZRJRTXXNEDK-UHFFFAOYSA-N 314.381 2.874 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@H](CCCCC[C@H](C)O)OC2=O 2356483031 WDVHXCGXSFJFIS-JQWIXIFHSA-N 308.374 2.819 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1[C@@H](OC)C=CC3=CCN(CC2)[C@H]31 2356566400 GMFNJYPJDDUALV-KFKAGJAMSA-N 313.397 2.539 0 1 DFAF CC(=O)N1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)ccc1-4)OCO3 13366145 XQTUNYQKEJUAKG-HNNXBMFYSA-N 323.348 2.790 0 1 DFAF biogenic CN1CCc2c([nH]c3ccccc23)[C@H](c2ccccc2)[C@@H](O)C1=O 13375498 LJVOYNUXBXIUNA-PKOBYXMFSA-N 320.392 2.675 0 1 DFAF biogenic O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nnco2)CC1 43071446 QYMLHNYPNZUQCL-LSDHHAIUSA-N 312.373 2.515 0 1 DFAF CC(=O)Nc1nc2ccc(-c3cncc4ccccc34)cn2n1 84727719 BMKNVAUFSODPFZ-UHFFFAOYSA-N 303.325 2.903 0 1 DFAF CCOc1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 587435433 GDFXZEKTMJYLBZ-KZULUSFZSA-N 311.337 2.978 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2ccnc(Br)c2[nH]1 587955847 RDDVNLWNFVTWNZ-UHFFFAOYSA-N 312.167 2.764 0 1 DFAF OCC12CCC(c3nc4cc5nc(O)[nH]c5cc4[nH]3)(CC1)CC2 586897737 CSZBMMJTPYZORK-UHFFFAOYSA-N 312.373 2.729 0 1 DFAF CCCc1c(O)ccc2c1OC1(CCN(C(C)=O)CC1)CC2=O 587481060 XPBAHJNWUOOIPL-UHFFFAOYSA-N 317.385 2.691 0 1 DFAF O=C(NC1CCCCC1)n1ncc2ccc(Cl)cc2c1=O 587652867 LSIPRJFBBYMLLW-UHFFFAOYSA-N 305.765 2.940 0 1 DFAF COc1ccc2c(c1)CCC=C2Cc1nc2c(N)ncnc2[nH]1 587936103 YUYJSZRXQWAWKX-UHFFFAOYSA-N 307.357 2.516 0 1 DFAF CCOC(=O)[C@]1(CC(C)C)CC(=O)c2cc(C)cc(N)c2O1 587399135 IGSTYVSHNBIDIO-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF COC(=O)c1occc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405467 XDIXBSQEXZCHBE-CYBMUJFWSA-N 301.298 2.663 0 1 DFAF Cc1ccc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1 587042121 INZOFTYXNZLHFP-LLVKDONJSA-N 304.419 2.886 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)nc1C(F)F)O2 587381925 ISOJIMBKBCAZAX-GFCCVEGCSA-N 307.300 2.955 0 1 DFAF CON1C(=O)[C@H](NC(=O)OCCCCC2CCCCC2)[C@H]1C 1772657856 MIJBCTJKRMUSHY-TZMCWYRMSA-N 312.410 2.624 0 1 DFAF C=C(C(=O)OC)[C@@H]1CC[C@@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O 14502127 LGQRRFSLSUNMQX-NVGVWMPQSA-N 322.401 2.989 0 1 DFAF biogenic COc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@@H](O)[C@H]4O)cc1 15044670 UBACNSNNFBHJLG-UFYCRDLUSA-N 322.360 2.957 0 1 DFAF endogenous,in-man COc1cc(-c2coc3cc(OC)c(O)cc3c2=O)ccc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n3c4c(c5ccccc53)CCN(C1)[C@@H]42 14719449 CFGWIGBXBJVRDV-FRYJOBKFSA-N 310.397 2.601 0 1 DFAF biogenic Cn1c(C[C@@]2(O)c3ccccc3C3=NCCN32)cc2ccccc21 72141437 PMHIEQZLHORGHR-HXUWFJFHSA-N 317.392 2.642 0 1 DFAF Cc1ccccc1C1=NO[C@@H]2CN(C(=O)c3cccs3)C[C@H]12 74379416 CNYFHTOEYDLRIU-UONOGXRCSA-N 312.394 2.932 0 3 DFAF COc1cc(F)ccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1 89465243 XSZZVXRYXJUWCA-MSOLQXFVSA-N 317.360 2.943 0 1 DFAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)[C@@H](C)C1)O2 587407780 KXBYLSBAIDXIRP-PSVSLLHZSA-N 303.358 2.802 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCNC2)N1 587798681 VCZPOWKOOVSACC-YMTOWFKASA-N 313.214 2.701 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587962598 HBTZDDGAVYAWNR-SNVBAGLBSA-N 316.336 2.931 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn[nH]c2)N1 587799084 WCPKDXNOIBFWDP-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF CC(C)Oc1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587028780 WUNAQKRMPDDGGF-UHFFFAOYSA-N 316.386 2.737 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2cc(Br)ncc2[nH]1 587961443 TUHWEQMFYROFJS-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF O=C(O)CCC[C@]1(C2CCC2)NCCc2nc3ccccn3c21 962989620 AFQJCSJWTBSOJI-GOSISDBHSA-N 313.401 2.730 0 1 DFAF O=C(O)c1ccnc(-c2cn(C3Cc4ccccc4C3)cn2)c1 218261307 YEIUTPICFPHMSZ-UHFFFAOYSA-N 305.337 2.983 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 14421453 CXGDRQWRJUSSAR-AVCOGKDSSA-N 308.462 2.722 0 1 DFAF Cc1nc(N2CCCC[C@H]2C)c2nnn(Cc3ccccc3)c2n1 201451673 PTIGYLWBGJDGRK-CYBMUJFWSA-N 322.416 2.957 0 3 DFAF O=S1(=O)N=CN(CC(F)F)c2c(Cl)sc(Cl)c21 103285508 CQFJPZIGSXWAPK-UHFFFAOYSA-N 321.157 2.857 0 1 DFAF O=C(NCCCCCCN1C(=O)CSC1=O)c1ccccc1 103219080 BWZYWMBGIURMSS-UHFFFAOYSA-N 320.414 2.672 0 1 DFAF Cc1ccc(C(c2ccc(C)cc2)[S@](=O)CC(N)=O)cc1 103246711 AYOCZGUGRFODCG-NRFANRHFSA-N 301.411 2.627 0 1 DFAF OCc1cccc2c1[C@@H](O)[C@H]1c3[nH]c4ccccc4c3CCN1C2 2356284295 VOALECCIPHZJPR-WOJBJXKFSA-N 320.392 2.807 0 1 DFAF C[C@@H]1CC[C@H]([C@](C)(O)COS(=O)(=O)O)C[C@H]2[C@H]1CC[C@H]2C 2356571368 PEYJZANRBACDQH-PEZGRIKUSA-N 320.451 2.655 0 1 DFAF CO[C@@H]1CC=C2NN(c3ccc(Cl)cc3)C(=O)C[C@]2(C)O1 66252036 MKZLQUBUIRBSIG-GJZGRUSLSA-N 308.765 2.617 0 1 DFAF CCOc1ccc(/C=C2\SC(=O)N(CCN(C)C)C2=O)cc1 45298365 PUJLWVRCHNDSJW-KAMYIIQDSA-N 320.414 2.683 0 1 DFAF OCc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 72118624 HARJKKLNULHFFS-UHFFFAOYSA-N 313.386 2.653 0 1 DFAF C=C(C(=O)O)[C@@H]1CC[C@@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O 14502116 UFCOGIDNOQLJLV-VFVAKGGASA-N 308.374 2.901 0 1 DFAF biogenic COc1ccc2c(c1O)O[C@@H]1c3ccc(O)c(OC)c3OC[C@H]21 14763459 SQRZLVUKAGAFFX-QMTHXVAHSA-N 316.309 2.725 0 1 DFAF biogenic CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H]1CCCC[C@H]1O 299880050 LQYBHCQQXUNUQQ-CPUCHLNUSA-N 310.438 2.769 0 1 DFAF c1ccc(OC[C@@H]2CN(Cc3ncn4ccccc34)CCO2)cc1 653725342 DZLWDCUOZPPBTR-KRWDZBQOSA-N 323.396 2.614 0 1 DFAF Nc1cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2cn1 586877734 MSPWNXORULUJPQ-UHFFFAOYSA-N 306.369 2.969 0 1 DFAF Cc1nc2nc(O)nc(O)c2cc1Cc1c[nH]c2ccccc12 587556460 VUSCRVAZPPXUPW-UHFFFAOYSA-N 306.325 2.817 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587085971 ADFQYSRVBNMBAZ-UHFFFAOYSA-N 315.551 2.957 0 1 DFAF COc1cc(C)c(N)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587249228 KQFBTCGMLFAHHK-UHFFFAOYSA-N 309.329 2.711 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(O)cc1OC)[C@@H](C2)C3=O 587444537 UNPJROQEQUDFSZ-SCLBCKFNSA-N 312.321 2.898 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(Cl)c2[nH]1 586962276 OXFMOQICGCXJRO-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF Nc1ccccc1-c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587249162 INHJCUPUBQYTDO-UHFFFAOYSA-N 302.341 2.851 0 1 DFAF Nc1nc(O)c2nc(-c3cccc(-c4ccsc4)c3)[nH]c2n1 587027029 MGGQSNYYZNHPIU-UHFFFAOYSA-N 309.354 3.036 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C)cnc3[nH]1)C2 587246203 DPMFTYCZPWJHTG-SFHVURJKSA-N 308.385 2.618 0 1 DFAF Cc1ccnc2c1CCN[C@@H]2c1cnn(-c2cccc(F)c2)c1 963068438 LAPPEBAGXCNKSP-QGZVFWFLSA-N 308.360 2.950 0 1 DFAF COC(=O)[C@@H](NC(=O)c1ccc2oc(C)nc2c1)[C@@H](C)C(C)C 1772625732 MEZOOBSPQZEHAQ-BONVTDFDSA-N 318.373 2.700 0 1 DFAF Cc1ccc(Cc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1 1857541064 GCHXDMWIQGJBIX-UHFFFAOYSA-N 316.364 2.984 0 1 DFAF Cc1nc(NC(=S)NC(=O)c2ccccc2)c(C)c(C)c1O 1857640283 VZMQAMQCXSCBGS-UHFFFAOYSA-N 315.398 2.839 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CN 584602727 YTXVJAXILCSHJM-ZSXDVEMLSA-N 301.430 2.938 0 1 DFAF CCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2C)cc1 3653607 TWJLLYRTEFJJPS-UHFFFAOYSA-N 301.390 2.940 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946956 FHVHGYDNLNQVRZ-JTHGEBTASA-N 308.462 2.722 0 3 DFAF CC(=O)OCC[C@]1(C)CC(=O)[C@H](OC(C)=O)[C@H]2CC(C)(C)C[C@H]21 2356462762 CVZKFWDGRLRGFS-GARXJVFOSA-N 324.417 2.903 0 1 DFAF CCOC(=O)[C@@H]1CCCCN1Cc1coc(-c2ccco2)n1 72183061 CVBDINVMXXPIDE-ZDUSSCGKSA-N 304.346 2.852 0 1 DFAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)CCO[N+](=O)[O-])ccc21 95605014 GSTQITGCGNLBJK-ZDUSSCGKSA-N 322.317 2.625 0 1 DFAF COC(=O)C1=C2CCO[C@@H]2[C@H]2[C@H](C)[C@@H](OC)c3ccccc3[C@H]12 299814121 AKEYOCCPOXZAPE-JQGSQVMASA-N 314.381 2.996 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOC2)N1 587832298 BITLMDSQYCNMTM-AMIZOPFISA-N 300.171 2.738 0 1 DFAF O=C1C[C@@](C(=O)O)(c2cccnc2)Oc2c1ccc1c2CCCC1 587513228 BKPICSBOFQUJNE-IBGZPJMESA-N 323.348 2.906 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(O)cc(O)c(C)c1O)O2 587405266 VFBKRVTVOSWCKK-CQSZACIVSA-N 315.325 2.709 0 1 DFAF Nc1c(-c2nc3c(O)nc(S)nc3[nH]2)ccc2ccccc12 587253912 SLPIRZUPWJZBNO-UHFFFAOYSA-N 309.354 2.750 0 1 DFAF COC(=O)[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587399477 KWOYTAYWIUZNFA-APPDUMDISA-N 303.358 2.500 0 1 DFAF COc1cc2nc([C@H](N)Cc3cscn3)[nH]c2cc1Cl 587027295 AQEAPTMHBYKBGN-SECBINFHSA-N 308.794 2.924 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3ccnc(N)c3[nH]2)c(N)cc1F 587135861 GXLMMWLFRMPEIA-UHFFFAOYSA-N 315.352 3.106 0 1 DFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cccc3cc[nH]c23)N1 962762378 IVEPWXSEDPVVII-WMLDXEAASA-N 310.328 2.995 0 1 DFAF COC(=O)CSC[C@H]1CNCC[C@@H]1c1ccc(Cl)cc1 13584896 QJCSFENQSHMLKU-TZMCWYRMSA-N 313.850 2.939 0 1 DFAF COc1ccc2[nH]c(Br)c3c2c1C[C@H](NC(C)=O)C3 13762985 OLJNNOYLMNLSLH-QMMMGPOBSA-N 323.190 2.542 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 202975991 VFCHNFWPAVMKTN-QBPKDAKJSA-N 302.418 2.581 0 1 DFAF O=C(NC1CCCCC1)[C@@H](c1ccccc1)N1CCOCC1 20108392 FGMLYDACCCVTBO-QGZVFWFLSA-N 302.418 2.509 0 3 DFAF COc1ccccc1[C@@H]1CNC(=O)N1c1ccc2[nH]cnc2c1 116192049 SPBCIMRZPXOFIM-HNNXBMFYSA-N 308.341 2.842 0 1 DFAF CN1[C@@H]2CN(CC3CC3)C[C@H]1[C@H]2c1ccc(Br)cc1 100087093 HLHBBIYEAOCJHS-ZSHCYNCHSA-N 321.262 2.941 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@@H]2N[C@@H]1CN2CCC1CC2 27864881 RJMNODQBBOUNLZ-XLIONFOSSA-N 321.424 2.747 0 1 DFAF CC[C@@H]1OC(=O)CCCCCCCC=C[C@H]2[C@@H]1C[C@@H](O)[C@H]2O 2356634544 HHGGSGYLANSCRF-RPUYLAQPSA-N 310.434 2.967 0 1 DFAF O=C(Nc1ccn2ccnc2n1)c1ccccc1OC(F)(F)F 74388079 FHBKVQXLSFOUGS-UHFFFAOYSA-N 322.246 2.880 0 3 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@@H](O)CCC[C@]34C)[C@@H]1C[C@H](O)C2 238734058 ZCOQUXXSLIHNGG-IIVZCYSESA-N 306.446 2.930 0 1 DFAF CN1C2=N[C@@H]3C=CC=C[C@H]3C2=C(N2CCOCC2)c2ccccc21 98083503 PVWHKOLLFFTOPH-GDBMZVCRSA-N 319.408 2.703 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)([C@@H](C)O)O2 587405522 XLCSNEHZPPPUOK-BFUOFWGJSA-N 311.381 2.905 0 1 DFAF CCOC(=O)c1[nH]ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587395720 GRENYWSLCBRIJH-CQSZACIVSA-N 314.341 2.789 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cnncc2[nH]1 586916175 KXKHWJDPVYQMNQ-SJCJKPOMSA-N 308.341 2.569 0 1 DFAF O=C(Nc1cc2ccc(N3CCC(O)CC3)cc2cn1)C1CC1 169699940 HADBEUDAVFSISE-UHFFFAOYSA-N 311.385 2.544 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@]1(C)c1ccccc1 169723397 ZGXJMBYNJXMZKL-KDOFPFPSSA-N 315.369 2.655 0 1 DFAF Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(O)cc3)C1=N2 1857750031 RUYBURCORQOCAM-GOSISDBHSA-N 308.337 2.568 0 1 DFAF CC(C)(C)Nc1cccc2c1S[C@H](OCCCO)C(=O)N2 29341630 ODGMFGYYJUFXAE-AWEZNQCLSA-N 310.419 2.666 0 1 DFAF c1cc2c(cc1OC1CCNCC1)CCN(C1CCC1)CC2 103244685 YLZVBZKBNMZJLE-UHFFFAOYSA-N 300.446 2.771 0 1 DFAF C[C@]12C[C@H](CO)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356653229 GMNUCAFZYMWGOG-WIXNQZQMSA-N 322.489 2.969 0 1 DFAF CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(O)cc1 28568591 OODREYSFQZEGIU-UHFFFAOYSA-N 307.371 2.616 0 1 DFAF CC[C@@H]1C(=O)C[C@H]2CCN(C(=O)[C@H]3CCOC3)[C@H]3CCC[C@@H]1[C@@H]32 211060808 KTRKOFXZXUSHQD-MVFSYPETSA-N 319.445 2.655 0 3 DFAF C=C(C)C(=O)[C@@H](OC(C)=O)c1c(OC)ccc2ccc(=O)oc12 14500132 KKEVLRBANMERQQ-KRWDZBQOSA-N 316.309 2.551 0 1 DFAF biogenic CO[C@@H]1Oc2cc(O)ccc2[C@@H]2Oc3cc(OC=O)ccc3[C@H]12 238733912 DOEDQEULWVUKQY-YESZJQIVSA-N 314.293 2.510 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 255286618 ZAWMFAFHPALWCD-OBHUOKDJSA-N 308.462 2.722 0 1 DFAF CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1ccc(O)cc1 95591820 YNBWJTOQPZIDIS-KRWDZBQOSA-N 312.325 2.501 0 1 DFAF CC(=O)O[C@H]1CC2=C(C[C@@H](N3CCCCC3)C2)C[C@H]1OC(C)=O 299849801 YWUMLXFLXDLBDH-NNZMDNLPSA-N 321.417 2.589 0 1 DFAF COC(=O)c1[nH]cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587396651 NCBDVHVFMIFWRN-CQSZACIVSA-N 314.341 2.707 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2cc(Br)c(F)c(F)c2[nH]1 587126809 ZBYSCECGQGVGKQ-NHBGOVDGSA-N 308.101 2.961 0 1 DFAF COc1cc2c3c(c1)O[C@@](Cc1ccccc1)(C(=O)O)[C@@H](C2)C3=O 587447613 UDUIJBSCNBJZSQ-IFXJQAMLSA-N 324.332 2.509 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N3CCCC3)nc1)O2 587392504 AQTPHNBTNSGKIE-INIZCTEOSA-N 324.384 2.674 0 1 DFAF Cc1cc(Br)cc2[nH]c(-c3ncc(N)cn3)nc12 587252849 PVYZAYLRDKLLTP-UHFFFAOYSA-N 304.151 2.673 0 1 DFAF Brc1c[nH]c2nccc(-c3nc4cnncc4[nH]3)c12 587003050 JKKZZEIRLHZLID-UHFFFAOYSA-N 315.134 2.659 0 1 DFAF CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587436050 MSKJYONRNTZVCO-FZKQIMNGSA-N 311.337 2.978 0 1 DFAF CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1 14946039 OXDDQEIQYYBUAL-UHFFFAOYSA-N 312.756 2.844 0 1 DFAF COc1cc([C@H]2CN3CCCC[C@@H]3CO2)cc(OC)c1OC 169315902 RAAZKWZUOMIICV-CZUORRHYSA-N 307.390 2.638 0 1 DFAF C[S@@](=O)c1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1 164801382 FRNJYOKLMSRRCB-QHCPKHFHSA-N 323.381 2.752 0 1 DFAF CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCN(C#N)C1 1857586761 BIQXPJGQFWBCTN-SFHVURJKSA-N 305.381 2.981 0 1 DFAF CCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(N)c23)cc1 29129302 DQNSPVYKRDEWMC-UHFFFAOYSA-N 310.361 2.739 0 1 DFAF CCCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccs1 103176163 LODUQZIQNRLNTG-LBPRGKRZSA-N 310.444 2.884 0 1 DFAF COC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@@H](C)N2 26399986 JZGBUXPJTWYLOQ-SECBINFHSA-N 311.345 2.777 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@H]1OC(C)=O 2356417097 QHXMFFURBASZNH-BVUBDWEXSA-N 312.406 2.757 0 1 DFAF O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)cc1 27715970 WYXRJHQCPFMVDM-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF CCCCn1c2ccccc2c2cc(C(=O)NCCN)ncc21 49807427 TZCSQOBJWOLZJX-UHFFFAOYSA-N 310.401 2.678 0 1 DFAF C[C@@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12 40466411 TXYQVRGSLNGUJS-JTZSMWBOSA-N 324.424 2.998 0 1 DFAF Cc1ccccc1-c1nc(C(=O)NCCCN2CCCC2)co1 82074865 LBUOCAFJSXFWAV-UHFFFAOYSA-N 313.401 2.866 0 1 DFAF CC[C@@H](C)/C=C(\C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O 86043105 MBDAHWFPBNSYRC-MYAPGZCASA-N 308.374 2.753 0 1 DFAF C=CC1=C(C(=O)NCCC)[C@H](c2ccc(OC)c(OC)c2)OC1 82158204 KXPVKMRPIFXWDT-KRWDZBQOSA-N 317.385 2.784 0 1 DFAF CNC1CN([C@@H]2c3ccccc3COc3ccc(OC)cc32)C1 95856744 IIYISLBLLMQITC-LJQANCHMSA-N 310.397 2.581 0 1 DFAF Fc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@@H]1CNCCO1 149995949 KMOOSEYITTVKFL-INIZCTEOSA-N 314.364 2.898 0 1 DFAF O[C@]1(c2ccccc2C(F)(F)F)CN2CCCC[C@H]2CO1 299846978 OKYLTVIDYITAPF-SMDDNHRTSA-N 301.308 2.735 0 1 DFAF COc1cncc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c12 587253615 CESXOKYANJDCRF-UHFFFAOYSA-N 318.340 2.673 0 1 DFAF CCOC(=O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587797171 MEDOGFZPHWUBIL-JMCQJSRRSA-N 316.170 2.727 0 1 DFAF CC[C@H]1OCCC[C@@H]1c1nc2nc(Br)c[nH]c-2n1 586911503 LBRMUPZSJQURSY-JGVFFNPUSA-N 311.183 2.740 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CO2)N1 587831219 HJCWSUBKTRKRMK-XBURVNOZSA-N 300.171 2.736 0 1 DFAF CCCc1c(O)ccc2c1O[C@](CC)([C@@H](F)C(=O)OC)CC2=O 587464697 WEUBIAQWIYYKTK-RDJZCZTQSA-N 324.348 2.970 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)N(C)C 587868739 QZBLJKBQZLIJQP-UHFFFAOYSA-N 314.267 2.502 0 1 DFAF CC(C)c1nccnc1-n1ncc2ccc(Cl)cc2c1=O 587652748 HUTDPANCBSSIDU-UHFFFAOYSA-N 300.749 2.953 0 1 DFAF CC(=O)Nc1nc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1 587414733 VIIZZPHNTCQCEP-CYBMUJFWSA-N 317.370 2.699 0 1 DFAF Cc1cc(F)c2[nH]c([C@@H](C)Sc3nc(N)cc(O)n3)nc2c1 586960844 CSLSJGCHNNUTPK-SSDOTTSWSA-N 319.365 2.942 0 1 DFAF OCc1ccc(-c2nc3c(Br)nccc3[nH]2)cc1 586895673 SQOUZOKWHLMEJA-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF COC(=O)c1cccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586888000 VUMCDHGSMQPMBN-WOPDTQHZSA-N 310.353 2.988 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](N)[C@@H]2O 12660211 ZUUSQEHYADUJAR-KNNLCQGQSA-N 307.478 2.688 0 3 DFAF O=C(O)c1cc(=O)c2cc3c(c(O)c2o1)OCc1ccccc1-3 169316385 QTLJCYFCOAMQST-UHFFFAOYSA-N 310.261 2.756 0 1 DFAF COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1 1857561068 PTSALSVLOQYJNO-LXKVQUBZSA-N 316.426 2.629 0 1 DFAF COc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1 49114177 KISDNKQDCDJLAY-UHFFFAOYSA-N 308.341 2.622 0 1 DFAF C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1 427008 KFJDTPDUAKJECQ-MRXNPFEDSA-N 306.431 2.688 0 3 DFAF OC[C@H]1O[C@H]2c3ccccc3CO[C@H]2[C@@H]1OCc1ccccc1 1618476 YIRCGTPRDKWRHB-FCGDIQPGSA-N 312.365 2.603 0 1 DFAF CCCCCCc1cc2cc(C(=O)NC)c(N)oc-2cc1=O 4337502 IHEZQUFMFXTIPE-UHFFFAOYSA-N 302.374 2.809 0 3 DFAF NC(=O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O 59086163 CIDPXFDZWQRYLZ-UHFFFAOYSA-N 304.349 2.527 0 1 DFAF in-vitro Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1 66078798 AAKOOCDMPALFJX-UHFFFAOYSA-N 307.357 2.785 0 1 DFAF Nc1[nH]nc(NCCCC(=O)O)c1-c1nc2ccccc2s1 114397757 JWZHKEQCGDRXBD-UHFFFAOYSA-N 317.374 2.545 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356462017 BZUAPRAHWQOIBN-RJRASIDXSA-N 306.446 2.930 0 1 DFAF N=c1nc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)cc[nH]1 1911578166 VVINDGJTIKSFKK-UHFFFAOYSA-N 316.324 2.670 0 1 DFAF O=C1CC[C@@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 194970026 WYFRGINYFOBUFE-XWYPRVOQSA-N 309.409 2.705 0 1 DFAF COc1ccc(C(C)=O)cc1-n1cnc2c(Cl)ncnc21 45289640 SHCOANGIRVGLGR-UHFFFAOYSA-N 302.721 2.680 0 1 DFAF COc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1 143898843 YKKODSWYEFMFMI-UHFFFAOYSA-N 313.361 2.964 0 1 DFAF COC(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587968611 FJSPBFVSQBDUHH-DOCIPHOXSA-N 324.380 2.996 0 1 DFAF CC(=O)c1cc(C(C)=O)cc(-c2ccc3c(O)nc(O)nc3n2)c1 587561583 RUKVBTMDCTYPKB-UHFFFAOYSA-N 323.308 2.508 0 1 DFAF Cc1ccc2[nH]c3c(c2c1)CCc1cc2c(O)nc(O)nc2nc1-3 587555561 PUGURJMVMHTDOF-UHFFFAOYSA-N 318.336 2.991 0 1 DFAF C[C@H](CCC(=O)O)Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587962291 CVILAGBOXODJFH-GFCCVEGCSA-N 319.405 2.547 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3cn(C)cc3C(F)(F)F)nc12 587115428 OILOEEIHERQZHH-UHFFFAOYSA-N 324.262 2.769 0 1 DFAF Fc1cc2[nH]c(CCOCC3CC3)nc2cc1-n1cccn1 587783257 KRGOEDHNIWWCRO-UHFFFAOYSA-N 300.337 2.857 0 1 DFAF CCOC(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2c1 587962353 HXRZVMWORPZODJ-QWRGUYRKSA-N 300.358 2.897 0 1 DFAF Cc1nn(Cc2nc3cccnc3[nH]2)c(C)c1Br 586979141 QWMJMPNVUJOGPH-UHFFFAOYSA-N 306.167 2.582 0 1 DFAF N=c1cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c2c[nH]1 587021046 HFBIZLSRSXWNFR-UHFFFAOYSA-N 308.370 2.574 0 1 DFAF C[C@H]1CCc2nc([C@@H]3c4c(cnn4C)CCN3C)sc2C1 963954965 NGBLPYLBGCHSIL-BONVTDFDSA-N 302.447 2.579 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2c1c[nH]cn1 13580147 DWUSTUPZNLOYSI-ZDUSSCGKSA-N 305.403 2.640 0 1 DFAF O=C1c2ccccc2C(=O)N1C1=N[C@]2(CCCCO2)CCS1 169316192 DVAKRJALSNLOOP-INIZCTEOSA-N 316.382 2.672 0 1 DFAF CCC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1 1857583351 NPQTZWCXRAEOHK-INIZCTEOSA-N 313.401 2.594 0 1 DFAF CNC(=O)c1ccc2cncc(-c3ccc4cnn(C)c4c3)c2n1 584615955 FXSAYAHGTCKXRP-UHFFFAOYSA-N 317.352 2.543 0 1 DFAF COc1nc(NCc2cccnc2)nc(NC2CCCCC2)n1 337992 WNFUAZRMXKLYNR-UHFFFAOYSA-N 314.393 2.632 0 3 DFAF Nc1ncc(-c2ccccc2)nc1C(=O)NCc1ccccc1 3987645 NGTVFGMXCVIGEV-UHFFFAOYSA-N 304.353 2.656 0 1 DFAF COc1ccc(O[C@H]2[C@H](O)CO[C@@H]2/C=C/c2ccccc2)cc1 7991948 AWPLKIUDKGJCAF-RWFGFKQASA-N 312.365 2.916 0 1 DFAF CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O 28263614 WDRBPLXHBTYNRP-UHFFFAOYSA-N 300.406 2.842 0 1 DFAF Cc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 115621876 RZBHASGGDGGDJQ-UHFFFAOYSA-N 309.373 2.519 0 1 DFAF Cc1cn(-c2cc(C)c3c(c2)CN2C(=N3)NC(=O)C2(C)C)c(C)n1 26162069 IZSZOZLXYFRZBX-UHFFFAOYSA-N 323.400 2.509 0 1 DFAF C[C@](O)(c1cccnc1)c1nc(-c2cccc(CO)c2)cs1 74373155 IQGJCQFVPSCJPD-KRWDZBQOSA-N 312.394 2.953 0 3 DFAF COc1ccccc1[C@@H]1C[C@@H](CN2CCCCC2)C(=O)N1C 72173353 YPESDYBKONJEGI-HOCLYGCPSA-N 302.418 2.701 0 1 DFAF O=C(C[C@@H]1CC(c2ccc(O)cc2)=NO1)NC1CCCCC1 40566749 NPRDDTRQFQLSBV-HNNXBMFYSA-N 302.374 2.724 0 1 DFAF NCCNc1nc(-c2ccncc2)nc2c1sc1ncccc12 223669552 DCVGLDKXXXQKMS-UHFFFAOYSA-N 322.397 2.672 0 1 DFAF Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1 96258168 RWRQQHHSBMYPDU-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF N=C(N)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1 587042877 ICHQRNVBULQQMR-UHFFFAOYSA-N 323.381 2.558 0 1 DFAF CC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603373 MXMDUSSRQBHYSE-CXAGYDPISA-N 314.293 2.587 0 1 DFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587194848 CDZNWTWYQRRSKA-NSHDSACASA-N 308.385 2.880 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587241785 APFXGYKQLDAWBY-UHFFFAOYSA-N 321.340 2.694 0 1 DFAF Cc1c(C(=O)O)sc2[nH]c(=S)n(-c3ccccn3)c(=O)c12 958054811 AMMHGTKVCZGVGB-UHFFFAOYSA-N 319.367 2.511 0 1 DFAF CC(C)c1nn(C)c2c1[C@H](c1cnc3ncccc3c1)NCC2 962917119 ZGMKKEJSBGYDIE-KRWDZBQOSA-N 307.401 2.722 0 1 DFAF COc1c2ccc(OC[C@@H](O)C(C)(C)O)cc2nc2occc12 5114350 HBAURZDCJUZLMR-CQSZACIVSA-N 317.341 2.500 0 1 DFAF biogenic CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5 13559698 AYGOLJCOJMGZAR-ILWKUFEGSA-N 320.392 2.591 0 1 DFAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1c[nH]c2ccccc12 169690556 HLJNMRQANJOEON-CABCVRRESA-N 323.356 2.634 0 1 DFAF COc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C)C2 1857648876 UXYUBQAEWVERMZ-QMMMGPOBSA-N 319.744 2.993 0 1 DFAF O=C1NC(=O)[C@]2(CCSc3c(Cl)ccc(Cl)c32)N1 26499098 GRWBTJLSDJYOCS-LLVKDONJSA-N 303.170 2.524 0 1 DFAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)nn1 26572910 XOLNENDJZLSIJW-WAYWQWQTSA-N 302.330 2.681 0 1 DFAF C[C@@]12C(=O)[C@@H](O)C[C@@](C)(CO)[C@H]1CC[C@H]1[C@H]3C=C[C@](C)(C3)C[C@@H]12 2356458417 NGAJPPVOCGTDKG-VRIVGZPTSA-N 318.457 2.954 0 1 DFAF CCOc1ccccc1C[C@@H](c1cccnc1)N1CCNCC1 36093243 FVLUAITUNFZGCJ-SFHVURJKSA-N 311.429 2.669 0 1 DFAF CC(C)Oc1ccccc1[C@]1(c2ccccc2)NC(=O)NC1=O 39706840 XKRCKLOAAYRZJQ-SFHVURJKSA-N 310.353 2.557 0 3 DFAF CN(C)C(=O)Oc1cccc([C@H](O)CNC2CCCCC2)c1 1911578020 WKINCXKQRMVAPH-MRXNPFEDSA-N 306.406 2.703 0 1 DFAF Fc1ccc(-c2nc3ccnc(N4CCOCC4)c3[nH]2)cc1F 74386436 NDSOEVXNUOSSLD-UHFFFAOYSA-N 316.311 2.740 0 1 DFAF Sc1n[n+](C23CC4CC(CC(C4)C2)C3)nn1-c1ccccc1 45369605 UXVZIOUOLLIVDP-UHFFFAOYSA-O 313.450 2.769 0 1 DFAF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)(C)O 40834468 OMPCCMVLPSZNMU-GWCFXTLKSA-N 319.854 2.804 0 1 DFAF COc1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1 143868197 JRPYWHICFPEOQX-UHFFFAOYSA-N 310.332 2.884 0 1 DFAF O=c1cc(Cn2cnc3ccccc32)nc2ccc(Cl)cn12 96927737 FVJSZZROEKSAMF-UHFFFAOYSA-N 310.744 2.746 0 1 DFAF NC(=O)c1cccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587084116 GRGBYWREIVVHGL-UHFFFAOYSA-N 312.760 2.790 0 1 DFAF C[C@]1(CN2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587519283 XTAWFSFFRTYYOE-LJQANCHMSA-N 315.413 2.622 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587963863 UVXQKHZDZMJIEB-CHWSQXEVSA-N 315.417 2.661 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(N(C)C)nc1)[C@@H](C2)C3=O 587430518 VEJULNBNLLSDLI-UGSOOPFHSA-N 310.353 2.645 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@](C)(CC(=O)C3(C)CC3)c3cccc1c32 963017637 DBSHGKDHUGJQMY-BLVKFPJESA-N 312.413 2.714 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1O 5998915 NKSITEVSJGHWCO-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro COc1ccc2c(c1O)OC[C@H]1c3ccc(O)c(OC)c3O[C@@H]21 14763461 AHWUIMDBTDTTRI-HZMBPMFUSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CO[C@H]1/C(=C\C(=O)OC(C)(C)C)c2ccccc2N1C(C)=O 5602178 IRCKRCCRIQIAQM-DDKJEQMHSA-N 303.358 2.751 0 1 DFAF CC1=C[C@@H]2C[C@@H](C)C[C@@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 6066655 SFTQDPVLDKOILY-QYTIHZQSSA-N 308.418 2.903 0 1 DFAF endogenous,in-man O=C1Cc2c(OCCNCc3ccsc3)ccc(F)c2N1 29570361 YPZRCWNVQVKPJX-UHFFFAOYSA-N 306.362 2.550 0 1 DFAF C[C@@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(Cl)c(c32)S1 27096110 KNCDBTDQEPPSPB-RXMQYKEDSA-N 313.737 2.986 0 1 DFAF CC1(C)CC(=O)[C@H](O)[C@]2(C)[C@@H]3C[C@@]4(CO)C=C[C@@H](C4)[C@@H]3CC[C@H]12 2356484159 KKTZGRHKRAHOHR-MOBAVQICSA-N 318.457 2.954 0 1 DFAF COc1ccc2nc(C)cc(-n3cc(CN4CCCC4)nn3)c2c1 64499103 JVKQFKRSGSOJKI-UHFFFAOYSA-N 323.400 2.728 0 1 DFAF Cc1cc(CN(Cc2cc(C)n(C)n2)c2ccccc2)nn1C 3852203 NPAFJJVQPBWPDJ-UHFFFAOYSA-N 309.417 2.977 0 1 DFAF biogenic C[C@H]1COCCN1c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12 224889453 XRIIKVLOTOSHOP-LBPRGKRZSA-N 319.368 2.722 0 1 DFAF CCCCOc1ccc(C(=O)N[C@@H]2CCCCN(C)C2=O)cc1 199261539 JSQHILQDMFIOAX-MRXNPFEDSA-N 318.417 2.606 0 3 DFAF CCOc1ccc2nc(SCCn3ccnc3)n(C)c2c1 96924272 ZFTZIQDYSRRREQ-UHFFFAOYSA-N 302.403 2.961 0 1 DFAF CC[C@@H]1CN(C)[C@H]2Cc3c(OC)ccc(SC)c3C[C@H]2O1 253646344 NNFKMJUFCVPTPY-DIOULYMOSA-N 307.459 2.994 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CCCNC1=O)CC2=O 587479465 CBHGXLMYTIAIHX-UGSOOPFHSA-N 317.385 2.595 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(C(F)(F)F)cn3)nc2n1 587367917 AJFOXCGUPGOLRK-UHFFFAOYSA-N 308.219 2.517 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3nc(Cl)c[nH]c-3n2)cc1 587935248 HIHQPPBWXQOTAP-PRHODGIISA-N 318.764 2.804 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3cnc(Cl)[nH]c-3n2)cc1 587938331 UZKSEJCCOKLHDO-UFBFGSQYSA-N 318.764 2.804 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(N)CC2)N1 587744604 HSEWFXKZNKFRSC-RMLUDKJBSA-N 311.198 2.954 0 1 DFAF CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2C1=O 957820251 SNEWRRBBMPXOCB-YOEHRIQHSA-N 324.332 2.873 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@](C)(CCC(C)(C)O)c3cccc1c32 963030537 NWMDZFCMFMTHOS-SGTLLEGYSA-N 302.418 2.506 0 1 DFAF Cn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c2ccccc21 3660282 YTTCJRIEVAVWGM-UHFFFAOYSA-N 314.385 2.822 0 1 DFAF CCOc1ccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)cc1 4937283 ZQHRRILKPPRORG-UHFFFAOYSA-N 309.321 2.863 0 1 DFAF O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccccc1 28564023 VYKYONMUUZZHKY-UHFFFAOYSA-N 312.417 2.693 0 1 DFAF NC1=N[C@@H](CCOc2cccc(OCc3ccccc3)c2)CO1 117255664 KIURZASOWALPRX-HNNXBMFYSA-N 312.369 2.748 0 1 DFAF CCOc1ccccc1-c1nc2c(nc3cc(C)ccn32)c(=O)[nH]1 28524206 FKWSGCMUEACOQP-UHFFFAOYSA-N 320.352 2.945 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N5COC[C@H]([C@H]53)[C@H]1C[C@@H]24 2356509774 ACLXALRUPZZRNK-ZVMONYEMSA-N 308.425 2.771 0 1 DFAF C[C@@]12C=C[C@@H](C1)[C@@H]1CC[C@@H]3[C@](C)(CO)CC(=O)[C@H](O)[C@]3(C)[C@H]1C2 2356582518 KVPJPZBIVPYZKT-WAROGFMKSA-N 318.457 2.954 0 1 DFAF CC1(C)C[C@@H](N)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@H]12 2356820129 FIMGMQVVWXBPBW-LTDCPUDJSA-N 322.493 2.684 0 1 DFAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1oc2ccccc2c1C 61903653 UOCPZRSQMODEGJ-QGZVFWFLSA-N 301.342 2.909 0 3 DFAF Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1 72113456 GDGRRDMNAXWFDD-UHFFFAOYSA-N 302.337 2.963 0 1 DFAF NS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 71319044 NYDRBJFGBMDJHK-UHFFFAOYSA-N 308.746 2.796 0 1 DFAF c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1 72136266 PPALZSWDMRGSQV-UHFFFAOYSA-N 306.325 2.879 0 1 DFAF O=C(O)C[C@H](CCc1ccccc1)NC(=O)c1cccs1 73352095 GBVZOLKVGSVHCC-ZDUSSCGKSA-N 303.383 2.954 0 1 DFAF C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(Cl)c3)[C@H]21 40863152 RTCNGBCVMDIFBX-OAHLLOKOSA-N 312.760 2.892 0 1 DFAF CCO[C@@H]1c2ccccc2C(=O)N2Cc3ccccc3C(=O)N12 196375807 XPTOIOVXPXFZCF-GOSISDBHSA-N 308.337 2.749 0 1 DFAF CO[C@H]1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C 143938541 PKNWIXBMKGDKEX-SFHVURJKSA-N 320.392 2.869 0 1 DFAF COc1ncc(F)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587175727 GDURAFCYKTUZRS-UHFFFAOYSA-N 315.304 2.934 0 1 DFAF CCS(=O)(=O)c1ccc2nc([C@H](C(C)C)N(C)C)[nH]c2c1 587198546 JNGPJWXPCWGJOO-AWEZNQCLSA-N 309.435 2.615 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cc(O)ccc1N)[C@@H](C2)C3=O 587433258 PIMAKICHSFFSOK-UGSOOPFHSA-N 311.337 2.646 0 1 DFAF COC(=O)c1cccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903433 OVFDFTITIFBYLZ-DZGCQCFKSA-N 308.337 2.919 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ncc[nH]c-2n1 587234932 BCPMBCSQWWCMJR-GHMZBOCLSA-N 317.393 2.855 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc5c(cc4[nH]1)OCCO5)(C3)C2 587970068 YCLOFKJYSQHDDG-YELXFJIBSA-N 324.380 2.981 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O 587451764 RGZSYTNUYNRVON-SUMWQHHRSA-N 310.305 2.882 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(NC)nc1)CC2=O 587467451 AACQLKFBKQSLIT-INIZCTEOSA-N 312.369 3.488 0 1 DFAF CC(=O)N[C@@H](Cc1nc2cccc(O)c2[nH]1)c1ccc(C)cc1 587216700 KCXDIPAOKSLFQD-HNNXBMFYSA-N 309.369 2.997 0 1 DFAF O=C(O)C(=O)CC[C@H]1NCCc2c(Cl)cc(Cl)cc21 963113219 VTWMHLZDLSMWSL-LLVKDONJSA-N 302.157 2.614 0 1 DFAF C[C@]12CC[C@H](c3ccccc3)C[C@@]1(O)CC[C@@H]2CNOCCN 13471878 MRWILZWFNVRXCS-MANSERQUSA-N 318.461 2.581 0 1 DFAF NCCCC[C@H]1CN=C(N)N1CCC12CC3CC(CC(C3)C1)C2 13545648 NLCYHTWSELHLCX-WCWCZOKXSA-N 318.509 2.721 0 3 DFAF CC1=NC(=O)N[C@H](c2ccc(O)cc2)[C@H]1C(=O)OC1CCCC1 169719518 ZHXJMMMWLFGBFE-LSDHHAIUSA-N 316.357 2.719 0 1 DFAF O=C(NCc1ccccn1)Nc1nc(-c2ccncc2)cs1 165751456 YIWFXXDIGURIPN-UHFFFAOYSA-N 311.370 2.922 0 1 DFAF O=C(Nc1ccccc1)C1=C(O)CCn2c1nc1ncccc12 100830446 KIDZMWSKFSIZHK-UHFFFAOYSA-N 306.325 2.743 0 1 DFAF NC1=N[C@@H](c2ccccc2)N(c2ccc(F)c(Cl)c2)C(N)=N1 28132837 JPOJJXDRBBDDSC-CYBMUJFWSA-N 317.755 2.627 0 1 DFAF Cc1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1 40864650 ZICPVCHQEIJFKO-UHFFFAOYSA-N 313.382 2.646 0 1 DFAF Cc1ccc2c(c1)[C@@]1(C(=O)N2)N(C)CC[C@@]12CCCCCC2=O 84534315 BFRKKGWIYDVWGY-MOPGFXCFSA-N 312.413 2.998 0 1 DFAF O=C1c2ccc(O)cc2O[C@H]2c3[nH]c4ccccc4c3CCN12 220302528 LFBGBAVUWNMNDU-SFHVURJKSA-N 306.321 2.963 0 1 DFAF Cc1cc2nc(-c3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C 95598767 NXCZLGGDGGDFGE-UHFFFAOYSA-N 324.388 2.699 0 1 DFAF COc1cc2c(cc1O)OC[C@@H]1c3ccc(OC)c(O)c3O[C@H]21 238746297 AMLIMMLCTQTIQM-QLJPJBMISA-N 316.309 2.725 0 1 DFAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1C[C@@H](O)C1 253679890 YUVRLLXDRZBHMM-TXEJJXNPSA-N 319.368 2.698 0 1 DFAF COc1cc([C@H]2SCC(=O)N2Cc2ccccn2)ccc1O 263620510 HHJAKBZAUFYRBJ-MRXNPFEDSA-N 316.382 2.570 0 1 DFAF in-vitro Cc1cc(N[C@H]2CCCNC2)n2nc(-c3ccccc3)cc2n1 621471754 KPFPMMBLGVEBAG-HNNXBMFYSA-N 307.401 2.869 0 1 DFAF C[C@H](c1nc2ccc([C@H](N)N=O)cc2[nH]1)n1cc(Cl)cn1 587079090 GZHPRHHNZGICBL-JMCQJSRRSA-N 304.741 2.746 0 1 DFAF CC[C@H]1c2cc(OC)ccc2Cc2cc3c(O)nc(O)nc3nc21 587561703 VHMAAQHJGBHVAP-LBPRGKRZSA-N 323.352 2.891 0 1 DFAF O=C(Cc1nc2cc(Cl)cnc2[nH]1)OCc1ccccc1 587782005 OPHWGGFOBFXTRF-UHFFFAOYSA-N 301.733 2.897 0 1 DFAF CCSC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454429 YRQLGFPPTNHQCP-BDJLRTHQSA-N 306.383 2.871 0 1 DFAF Fc1ccccc1CCc1nc2c(S)nc(S)nc2[nH]1 587150398 OUVGAEVSSQWRHY-UHFFFAOYSA-N 306.391 2.855 0 1 DFAF Cn1c2c(c3ccccc31)-c1nc3nc(O)nc(O)c3cc1CC2 587557556 KKUISVYRACYHMJ-UHFFFAOYSA-N 318.336 2.693 0 1 DFAF COc1cccc(C(=O)NCc2c(C)cc(C)nc2O)c1Cl 1772585306 UFVQQKTVZOCBDT-UHFFFAOYSA-N 320.776 2.996 0 1 DFAF C[C@@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 13826673 TXYQVRGSLNGUJS-CLOTWAHHSA-N 324.424 2.998 0 1 DFAF COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1 14728068 SNKAPDDRKJEOFE-OAHLLOKOSA-N 316.309 2.822 0 1 DFAF endogenous,in-man O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1 15935274 QAGVXVNQWVQLDL-QGZVFWFLSA-N 317.410 2.590 0 3 DFAF CC(C)Oc1ncc2c(n1)[nH]c1ccc([C@H]3CNCCO3)cc12 205124558 OGYSIDKHHXGNCH-OAHLLOKOSA-N 312.373 2.559 0 1 DFAF CN1CCc2ccc(OCCCN3CCCCC3)cc2C1=O 1857574124 RPUSRDDSTMHMDF-UHFFFAOYSA-N 302.418 2.570 0 1 DFAF CC(C)NC[C@H](O)COc1ccc(COCC2CCC2)cc1 25971266 PZJBTYRPYPZRDJ-KRWDZBQOSA-N 307.434 2.741 0 1 DFAF CC1CCC(C(=O)N[C@H](C(=O)Nc2ccccn2)C(C)C)CC1 248154 HSKXGVAKSUZXTK-XUJLQICISA-N 317.433 2.987 0 3 DFAF C[C@H]1CCC[C@H](NC(=O)CCn2c(=O)oc3ccccc32)[C@@H]1C 3907385 BBELXVNTJQMTQU-MJBXVCDLSA-N 316.401 2.926 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NC3CCCCC3)=C[C@@H]2N1 101109506 XRCRSWYNICPEKY-OCCSQVGLSA-N 312.335 2.966 0 1 DFAF CNC(=S)n1nc(-c2ccc(-c3ccccc3)cc2)nc1N 26747906 AVBLRDPSTANKJB-UHFFFAOYSA-N 309.398 2.547 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]12 26387503 YHFQMWFGXWPJJT-SSJDOZBGSA-N 303.446 2.987 0 1 DFAF CC(C)c1nc(=O)c2ccccc2n1-c1ccccc1C(N)=O 27646793 HKOPTJPSYPTYEH-UHFFFAOYSA-N 307.353 2.608 0 1 DFAF COc1ccc(-n2cc(-c3cc(OC)cc(OC)c3)nn2)cc1 28567437 APQKCRWEBIZFIR-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF Cc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2 64559474 BWDCFCDKRYYZGW-XNTDXEJSSA-N 313.378 2.891 0 1 DFAF COc1ccc([C@@](C)(O)c2nc(-c3cncnc3)cs2)cc1 61908697 AQPFRYBYTZJHLL-MRXNPFEDSA-N 313.382 2.865 0 3 DFAF CC=C1CN2CC[C@@]34C(=Nc5ccccc53)[C@H]2C[C@H]1[C@@H]4C(=O)OC 2356552301 LITYYRLWHAQJQS-AEVYOOLXSA-N 322.408 2.854 0 1 DFAF Cc1ccc2oc(CSc3nnc(N)s3)cc(=O)c2c1 96910572 DJDYIOVHRBEAJY-UHFFFAOYSA-N 305.384 2.827 0 1 DFAF COc1cc2nc(=S)n(C[C@H]3CCCO3)c(O)c2cc1OC 239009591 AXFNNEMTTZWCJF-SECBINFHSA-N 322.386 2.668 0 3 DFAF CC[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4[C@@H](C(=O)[C@H]2CO)[C@@H]1N3C 238737480 PNANPKVILYKGDK-AELGTALGSA-N 324.424 2.844 0 1 DFAF C[C@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261148978 OMGSNJPCQBNRPB-YXWQFLTLSA-N 307.438 2.863 0 1 DFAF Fc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1 653724731 FPIYEOQEJZDHSP-UHFFFAOYSA-N 309.304 2.593 0 1 DFAF COc1cc(Cl)ccc1-c1nc2ccc(C(N)=O)cc2[nH]1 587066635 PFHXOQXPJCGUAO-UHFFFAOYSA-N 301.733 2.991 0 1 DFAF CCOc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1C 587779687 CXDBUJVJXFJIJZ-UHFFFAOYSA-N 320.356 2.913 0 1 DFAF Nc1ccc(F)c(Cc2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587142300 SMLOHBIZLGKPEY-UHFFFAOYSA-N 310.332 2.760 0 1 DFAF COc1cc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2cc1F 587093903 HYFLBRGQWHBPQL-ZCFIWIBFSA-N 319.258 2.840 0 1 DFAF COC(OC)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587793360 NRJWLZIMFDMLTK-JMCQJSRRSA-N 318.186 2.782 0 1 DFAF O=C(O)/C=C\c1ccccc1-c1nc2ccc(CCO)cc2[nH]1 586878897 IHMQTNSHUZCSGA-VURMDHGXSA-N 308.337 2.863 0 1 DFAF COc1c(F)ccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1N 587133691 ZSCOZXZZNBHQFK-UHFFFAOYSA-N 301.277 2.689 0 1 DFAF COc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587443150 OYMWLYGCJGQWAO-FZKQIMNGSA-N 312.321 2.898 0 1 DFAF COC(=O)CCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445073 WJYGWAUURHMJTI-STQMWFEESA-N 304.342 2.545 0 1 DFAF CCOC(=O)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587797176 MEDOGFZPHWUBIL-MADCSZMMSA-N 316.170 2.727 0 1 DFAF COc1cc(C)c2c(OC)cc(O)c3c2c1C(=O)O[C@H]3OC 1772490964 HBTQKFCMVAYBOL-MRXNPFEDSA-N 304.298 2.686 0 1 DFAF Oc1ccc(-c2nnc(O)n2-c2ccccc2Cl)c(O)c1 1772590186 YICLQFKKTKLDNP-UHFFFAOYSA-N 303.705 2.705 0 1 DFAF CCOC(=O)[C@@H]1C[C@@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318762 HPGHVUOIKNGHSU-ZIAGYGMSSA-N 321.417 2.611 0 1 DFAF Cc1nc(C)c(CN2CCN(Cc3ccccc3)CC2)nc1C 28713648 MJFNJPRDNFZBDB-UHFFFAOYSA-N 310.445 2.720 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 28526093 RFMKWBMPDNCUNR-WQYQOCBZSA-N 306.446 2.930 0 3 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cocn1 1911572266 SCLOQWUULAWDOK-HNNXBMFYSA-N 324.340 2.855 0 1 DFAF CCc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1 45245440 WXWZJSBSTBPSEO-UHFFFAOYSA-N 308.341 2.735 0 1 DFAF Nc1ccccc1-c1nnc(C(=O)N[C@H]2CCc3ccccc32)o1 43076048 ZTUYFLUTMVSKRJ-HNNXBMFYSA-N 320.352 2.736 0 1 DFAF c1ccc2cc(-c3cnn4ccc(NC5CNC5)nc34)ccc2c1 96286370 PGBRENJGANITFP-UHFFFAOYSA-N 315.380 2.933 0 1 DFAF COC(=O)C1=C2CCO[C@@H]2[C@@H]2[C@@H]1c1ccccc1[C@H](OC)[C@@H]2C 299814124 AKEYOCCPOXZAPE-KTCONAHLSA-N 314.381 2.996 0 1 DFAF CS(=O)(=O)/C=C/c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586923438 LJZNLUURAFNCSV-NSCUHMNNSA-N 308.256 2.736 0 1 DFAF CC[C@@]1(c2cnn(C)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432140 NTTLTIKJEMSHJQ-FZKQIMNGSA-N 312.369 2.790 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nn(C)cc1Cl)[C@@H](C2)C3=O 587422596 QWLXQJYFJIHRFZ-VFZGTOFNSA-N 304.733 2.571 0 1 DFAF Cc1c(F)ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586931384 SDJDCEQMEBPXAL-UHFFFAOYSA-N 323.349 2.521 0 1 DFAF COc1ccc2c(c1)c([C@H](O)C(N)=O)c(C)n2Cc1ccccc1 13446111 PBLVVQURJBEKOB-SFHVURJKSA-N 324.380 2.525 0 1 DFAF CCOc1ccnc(C[S@@](=O)c2nc3cscc3[nH]2)c1 13448606 NOGOXDKCEFYMHE-FQEVSTJZSA-N 307.400 2.726 0 1 DFAF COc1cc2c(cc1O)-c1c(cc(O)c(OC)c1OC)CC2 14650775 NHSFHLQEGHKRNB-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic CC(=O)NC[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccs1 169343362 VDPHFEYJNHHGHQ-YZTMFYFMSA-N 302.443 2.750 0 1 DFAF C[C@@H]1C(=O)N2N=Cc3ccccc3[C@H]2N2N=Cc3ccccc3[C@@H]12 203465090 SJUQHBHEXGJIRA-RZAIGCCYSA-N 316.364 2.902 0 3 DFAF CCN(CC)c1ccc(NC(=O)c2cnc3ncccn23)cc1 1857617854 COQPJCSHDLRSCW-UHFFFAOYSA-N 309.373 2.828 0 1 DFAF O=C(O)CCc1c(C(=O)O)[nH]c2cccc(C(F)(F)F)c12 13216 KWKUGSCNRVCAIK-UHFFFAOYSA-N 301.220 2.902 0 1 DFAF Cc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C 29389505 TVOVBUBOSFUNDL-UHFFFAOYSA-N 307.737 2.954 0 1 DFAF CC(C)(C)CNC1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 101422855 AYEYUXDYCZBHQM-ZYHUDNBSSA-N 300.324 2.679 0 1 DFAF Cn1nc(C(=O)NC2CCCC2)c2c1-c1ccsc1CC2 21540097 VBFCSMNJZUAMOL-UHFFFAOYSA-N 301.415 2.920 0 1 DFAF COCCN1C(=O)COCc2ccc(-c3cccc(O)c3)cc21 74375652 HXJHWFQUQJYPST-UHFFFAOYSA-N 313.353 2.569 0 3 DFAF CN1CCN(c2cc(-c3cc(O)c4ncccc4c3)ccn2)CC1 36380974 INYHMKFEIYIEMI-UHFFFAOYSA-N 320.396 2.754 0 3 DFAF CCCNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O 71329924 BNEBDJSFLZTBMI-UHFFFAOYSA-N 322.368 2.780 0 1 DFAF CC(C)C[C@H](CN)CC(=O)NCCc1c[nH]c2ccc(O)cc12 49784737 AWYLGWHVQUIXAN-ZDUSSCGKSA-N 317.433 2.543 0 1 DFAF N=c1[nH]cc2nc(C3CC(F)(c4cccc(F)c4)C3)nc-2[nH]1 587131822 VBMYBYJTAIGLTJ-UHFFFAOYSA-N 301.300 2.599 0 1 DFAF COC(=O)c1coc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587404472 QTJWYKXUKXVOOQ-QGZVFWFLSA-N 315.325 2.837 0 1 DFAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(C(=N)N)cc2[nH]1 587163127 HOQMUWSDCDYKOR-OAHLLOKOSA-N 311.364 2.637 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccn4nccc14)[C@@H](C2)C3=O 587436140 MIRMQCNLQASMSB-UGSOOPFHSA-N 306.321 2.832 0 1 DFAF C[C@H](Oc1ccc(F)cc1)c1nc2c(O)nc(S)nc2[nH]1 587167863 AFOGIVDVYOQBOC-LURJTMIESA-N 306.322 2.626 0 1 DFAF CCn1cc([C@]2(C(F)F)CC(=O)c3cc(C)cc(N)c3O2)cn1 587383615 UBMPWNQNUUYBBN-INIZCTEOSA-N 321.327 2.919 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC3=CNNC3=C2)N1 962964836 YEVSLDJJBPEINN-BFUOFWGJSA-N 304.397 2.733 0 1 DFAF C[C@@H]1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1 13561258 POOPGRHMUPMLQW-CJNGLKHVSA-N 323.868 2.548 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@@H]2C=C[C@@H]1C2 169371184 JWPLOWRXWAAKTQ-OEYIWLLWSA-N 314.385 2.735 0 1 DFAF CC1=NC(=S)N[C@H](c2cccs2)[C@H]1C(=O)OCC(C)C 169689646 IECYUBZTADRVPB-NWDGAFQWSA-N 310.444 2.954 0 1 DFAF COc1ccc(COc2ccc3c(=O)cc(CN)oc3c2)cc1 1857603436 KMCOMVIRGRILPW-UHFFFAOYSA-N 311.337 2.839 0 1 DFAF N=c1ccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)c[nH]1 1857607789 WKQXEKYROLBVPI-UHFFFAOYSA-N 319.343 2.934 0 1 DFAF O=c1[nH]c2cc(Cl)ccc2c(O)c(-c2ccc(O)cc2)c1=O 19331 MQKDPCFZNQOSJQ-UHFFFAOYSA-N 315.712 2.620 0 1 DFAF CC(C)(C)CNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccccc32)N1 29245674 GJGYCRQJDNTYIX-SFHVURJKSA-N 315.417 2.565 0 1 DFAF Cc1cccn2nc(CCc3nc(-c4cncs4)cn3C)nc12 117859512 ITYLDOPKYQATHT-UHFFFAOYSA-N 324.413 2.680 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)cc1 27527305 IFAJVIYMOBCWOU-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF CC(=C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 2356489455 ZFJQEOCQSGFKLB-WQGACYEGSA-N 319.401 2.896 0 1 DFAF Cc1ccccc1C(=O)Oc1coc2cc(O)cc(O)c2c1=O 49072100 SLQXVPILXPFXDW-UHFFFAOYSA-N 312.277 2.732 0 1 DFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)O)C3)co2)cc1 82069346 KYAYYIUPOXYUAZ-ZDUSSCGKSA-N 314.341 2.587 0 1 DFAF Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CC1 1911574896 CEBWOCXAFHGJAJ-UHFFFAOYSA-N 302.725 2.584 0 1 DFAF CC[C@@]12C[C@@H]3O[C@@H]1[C@H](O)CN1CCc4c(n3c3ccccc43)[C@@H]12 238786463 XZBRHUQSISPWRP-CGHHPOIWSA-N 310.397 2.613 0 1 DFAF COc1cc(O)c(OC)c2c1C(=O)c1c(O)cc(C)cc1CO2 238785090 UPINJJRQXNLRCS-UHFFFAOYSA-N 316.309 2.547 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCOc4c(N)cccc41)[C@@H](C2)C3=O 587433123 OGUNCSRCOKUACH-ORAYPTAESA-N 323.348 2.703 0 1 DFAF C[C@H]1CCO[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C1 586917681 VBFCHKFXQMSBOY-GUYCJALGSA-N 314.433 2.802 0 1 DFAF COc1cccc(C)c1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587786464 LMLXAJHHRUKWHK-UHFFFAOYSA-N 316.382 2.950 0 1 DFAF COc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1Cl 587027967 JXJLEDWMTLIBEN-UHFFFAOYSA-N 322.777 2.611 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1cnccn1)O2 587392576 ZTFMXRWUDKCPGR-MRXNPFEDSA-N 320.352 2.864 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CCC(=O)N3)CC1)O2 587402281 WTJWXFUULBUZBK-UHFFFAOYSA-N 314.385 2.504 0 1 DFAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(N)ncc3[nH]2)s1 587014917 UHACGCCUPKRJHF-MRVPVSSYSA-N 303.391 3.070 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1cccnc1 587654636 MJQXMNPYVQUMCX-UHFFFAOYSA-N 316.773 2.690 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cnc(Cl)s2)N1 962910928 NRKQOXHEYLSSFN-ONGXEEELSA-N 312.753 2.624 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@]3(CCCc4c3ccn4C)c3cccc1c32 963037325 VMLQAJXYYZZRBX-XCLFUZPHSA-N 321.424 2.658 0 1 DFAF CCCc1noc(CN2CCC([C@H](C)N3CCCC3)CC2)n1 12431535 OBXWOSWXQBEAGB-AWEZNQCLSA-N 306.454 2.718 0 1 DFAF COc1cccc(C[C@H]2CN(c3nc(C)cnc3C)CCO2)c1 12432521 YDYFLOMZERBODA-KRWDZBQOSA-N 313.401 2.550 0 1 DFAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(C)c2ccc(Cl)cc21 206032568 DBQREDXRISGXQW-AWEZNQCLSA-N 318.760 2.884 0 3 DFAF O=C(N=c1nc2cc(-c3ccccc3)ccn2[nH]1)c1ccco1 1857569445 XXLYCALROCUFFC-UHFFFAOYSA-N 304.309 2.664 0 1 DFAF 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CC(=O)NC[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cccs1)CN32 100909351 VDPHFEYJNHHGHQ-HFJOHPBASA-N 302.443 2.750 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2cccc3cc(O)[nH]c23)cc1 28231546 VVKHDXMTXSEIEH-UHFFFAOYSA-N 302.355 2.983 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H]4C[C@@](O)(C1)[C@H]4C[C@@H]32 2356597913 YNBJIQXDEGKJLG-LYMLQHGUSA-N 318.457 2.930 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@H](CCCCCCC(=O)O)OC2=O 2356663717 SIHRNXQQXCSLEU-NSHDSACASA-N 322.357 2.913 0 1 DFAF COc1ccccc1[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C 40951594 YPESDYBKONJEGI-ZBFHGGJFSA-N 302.418 2.701 0 1 DFAF O=C(O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 145889002 AZPTZMIACWMVSO-IGGMLHCZSA-N 324.424 2.842 0 1 DFAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@H]2CO 238741298 PXFBZOLANLWPMH-GFDMPDTESA-N 324.424 2.782 0 1 DFAF CC(C)(C)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](O)C3)cc1 253868657 DJLICOBFOFJIQN-QDMKHBRRSA-N 323.458 2.661 0 1 DFAF COc1c(F)cc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1F 587134445 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Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3n1C=CCC3=O)O2 587394341 UKEHHIZVLGAVSV-OAHLLOKOSA-N 309.325 2.537 0 1 DFAF CCOc1ccccc1OCc1nc2ccc(C(N)=O)cc2[nH]1 587780124 LPTLFENTVOCOTL-UHFFFAOYSA-N 311.341 2.640 0 1 DFAF C[C@@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)n1cc(Cl)cn1 587078805 BMCBXWKCTHNSBF-LURJTMIESA-N 308.700 2.859 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nccnc1Cl)[C@@H](C2)C3=O 587423419 YGJQKWWMHXNIRD-XPTSAGLGSA-N 302.717 2.627 0 1 DFAF COC[C@@H]1[C@@H]2CC[C@@]3(NCC(C)(C)c4cc5c(cc43)OCO5)[C@H]21 963390844 NMNNPZFWIPTLSC-QKSUWVKNSA-N 315.413 2.794 0 1 DFAF COc1ccc2c(c1)CC[C@]21NCCc2c(C(=O)O)cccc21 963121152 JMBWTCLXUNXMJN-IBGZPJMESA-N 309.365 2.729 0 1 DFAF O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1 146644819 WTMJZFIQFSYVHA-UHFFFAOYSA-N 301.252 2.911 0 1 DFAF COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O)ccc1O 5999150 XXGKTFZRJQPWCM-UHFFFAOYSA-N 300.266 2.537 0 1 DFAF COc1ccc(-c2cc(=O)c3cc(OC)c(O)cc3o2)cc1O 14757259 VEBYYFUMPFKKJB-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic,in-vitro Cc1ccccc1CN1CCCC[C@H](NC(=O)C2CCC2)C1=O 200051077 AGMWCUWVTPHUAS-KRWDZBQOSA-N 314.429 2.792 0 3 DFAF CO[C@@H]1C[C@@H]2CN(C(=O)c3cc4ccc(F)cc4[nH]3)C[C@@H]2C1 1857614044 HSNAUQASIQVRPF-DABQJJPHSA-N 302.349 2.804 0 1 DFAF CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCO 4212772 FVYAKOYSEBOKLZ-IAGOWNOFSA-N 318.417 2.809 0 1 DFAF CC(=O)c1ccc(COc2ccc(-c3nnn[nH]3)cc2)c(C)c1O 27992864 DHFQQOQIICOIRL-UHFFFAOYSA-N 324.340 2.662 0 1 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C 27307866 VFCHNFWPAVMKTN-YLFCFFPRSA-N 302.418 2.581 0 1 DFAF COc1ccc2[nH]c3c(c2c1)[C@H]1c2cccc(CO)c2[C@@]1(O)CC3 26576503 KGGMFKLTIKBKFD-UXHICEINSA-N 321.376 2.948 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946630 MSVWOZQPSNZAGP-TZLOTAHASA-N 306.446 2.642 0 3 DFAF NC(=O)C[S@@](=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 73329755 BDNVWTNRGMPIDN-HXUWFJFHSA-N 307.802 2.741 0 1 DFAF N[C@H]1Cn2c(nc3cccnc32)C[C@@H]1c1cc(F)c(F)cc1F 43120541 JPCHEGRTOUHDOE-RNCFNFMXSA-N 318.302 2.516 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2ccc3ccnc(N)c3c2)cc1 45192580 AIABKGYXPRWPAT-UHFFFAOYSA-N 313.382 2.856 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12 49067301 FJMYVHKWFNIERC-UHFFFAOYSA-N 320.396 2.796 0 1 DFAF COc1ccc2c(c1OC1CCCC1)CC[C@@]21CNC(=O)C1 95573228 PWCZBGKUUMJJEK-GOSISDBHSA-N 301.386 2.721 0 1 DFAF Nc1nccc(-c2c(O)[nH]c3ccc(Br)cc23)n1 238784331 YNSRGPSUSXBZHM-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF COc1ccc(CCc2cc(O)c(OC)c(O)c2)cc1OC 238760463 VHHWNDDKJSLBGT-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Br)cc1)N2 261132757 LMRGRSBZWRBHCS-IGQOVBAYSA-N 324.218 2.846 0 1 DFAF O=Cc1ccc(OCCc2nc3ccc(C(=O)O)cc3[nH]2)cc1 587566859 ZCDHVWNJSJHITN-UHFFFAOYSA-N 310.309 2.695 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2c(Br)cnc(Cl)c2[nH]1 587125075 QMXBYVNQUSYPSM-NQXXGFSBSA-N 307.554 2.732 0 1 DFAF COC(=O)/C(=C/c1ccc(Cl)cc1)CCCP(=O)(O)O 1857648141 GUIUAVXKUFIOGP-PKNBQFBNSA-N 318.693 2.854 0 1 DFAF C[S@](=O)CCCCNC(=S)Sc1ccc(F)cc1 1857771351 SSIZXVAJARFSNM-SFHVURJKSA-N 305.465 2.951 0 1 DFAF COc1ccc2c(c1)[C@](O)(c1ccc(Cl)cc1)N1CCN=C21 13491098 LCWPWPFSABPKJM-QGZVFWFLSA-N 314.772 2.618 0 1 DFAF Nc1ncc(OCc2ccc(OCc3ccccc3)cc2)c(N)n1 13532420 ZASVHVWYIHBJJR-UHFFFAOYSA-N 322.368 2.799 0 1 DFAF C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccsc1 14958638 CFPCRKZFBZXUPP-GFCCVEGCSA-N 316.426 2.641 0 1 DFAF CCc1c(C)nc2nc(NCc3ccccc3Cl)nn2c1O 15668920 RSPXJDJNUZMOGJ-UHFFFAOYSA-N 317.780 2.966 0 1 DFAF COc1ccc(Cl)c2c1CC[C@H]([C@@H](C)N1CCOCC1)C2=O 169319354 JCZNAWUOQGPAIU-VXGBXAGGSA-N 323.820 2.814 0 1 DFAF Clc1nc(NCc2ccco2)c2ncn([C@H]3CCCO3)c2n1 1857651521 GQOFDXZJYSJGBH-SNVBAGLBSA-N 319.752 2.994 0 1 DFAF Cc1cnc(CNc2ncncc2-c2ccc(N(C)C)cc2)cn1 4258318 DLUJEJCUMFBYLX-UHFFFAOYSA-N 320.400 2.920 0 1 DFAF CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CC=CC[C@@H]12 101721313 XBGJCIGBUPCGDX-UXLLHSPISA-N 320.410 2.891 0 1 DFAF Cc1ccc([C@@H]2C[C@H]3C=C[C@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 100662194 IHNCWQSEFKFQIZ-FIDHJVLJSA-N 315.413 2.933 0 1 DFAF CCOC(=O)Nc1ccc(C)c(O[C@H](C)C2=NCCN2)c1C 27704160 WIUPCWPIQOGOKP-GFCCVEGCSA-N 305.378 2.641 0 1 DFAF COc1ccc2nc([S@@](=O)Cc3cccc(C)c3N)[nH]c2c1 28228370 OBOXFBSJKRMFNS-JOCHJYFZSA-N 315.398 2.770 0 1 DFAF Cc1c(Cl)cccc1CN(C1CCOCC1)[C@H]1CCNC1 28948821 MKNCFIMZZSMFIK-INIZCTEOSA-N 308.853 2.991 0 1 DFAF CC(C)N1CC[C@@H]2CN(C(=O)CC(C)(C)C)CC[C@@H]2CC1=O 2356809202 AOLKFYPQHQQOCD-HUUCEWRRSA-N 308.466 2.918 0 1 DFAF CCC[C@@H](CC1(C(=O)Nc2nncs2)CCCC1)C(=O)O 34658117 CSTOJTLONSRFIJ-JTQLQIEISA-N 311.407 2.928 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cc[nH]n1 1911577030 VEVLJOHPMVNAAI-OAHLLOKOSA-N 323.356 2.590 0 1 DFAF CC(C)CC(=O)NCC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 42921807 LBQQKNDWRKPEEW-GFCCVEGCSA-N 308.353 2.577 0 1 DFAF CNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F 95581765 QSRNIRWKKRHBNL-UHFFFAOYSA-N 306.679 2.668 0 1 DFAF CCCNC(=O)C[C@H]1CCN(C(=O)c2ccco2)C[C@H]1CC 25427257 NMOYOYGXWMXGEJ-ZIAGYGMSSA-N 306.406 2.684 0 1 DFAF biogenic O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1CCCO1 587614023 BGKOAKHSZZKWKL-RLFYNMQTSA-N 312.321 2.901 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(N)s1)CC2=O 587494629 LFZKZGOWUIAJMH-GFCCVEGCSA-N 304.371 3.090 0 1 DFAF COc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc(OC)c1O 587785471 MJWYNQGPIQTTOH-UHFFFAOYSA-N 310.313 2.829 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(=O)O)C1)CC2=O 587479880 DALHEVWMAJJTSP-BTDLBPIBSA-N 304.342 2.933 0 1 DFAF COc1nccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587090878 AZBCRJMECLLQJX-UHFFFAOYSA-N 324.262 2.970 0 1 DFAF Nc1ncc(-c2cccc(-c3nc4cccc(O)c4[nH]3)c2)cn1 587255093 XWTMTXVXRMMCTJ-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CC=Cn3ncnc32)N1 962948940 OSEHMTLDPACNHY-SGTLLEGYSA-N 305.385 2.802 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1conc1C)N(C)[C@@H](C)C2 962634128 PZQMODWYRCIWRB-BTDLBPIBSA-N 302.374 2.966 0 1 DFAF C[C@@H]1CN(c2ccccn2)CCN1Cc1nc2ccccc2[nH]1 13581161 NFCYVMDRDOBUCA-CQSZACIVSA-N 307.401 2.669 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)NCCCN1CCCC1 4212955 FCCYGJKAOZNCBH-SFHVURJKSA-N 323.481 2.951 0 1 DFAF CC(=O)Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1 28862079 BQZOPXKHGPNWQR-UHFFFAOYSA-N 306.325 2.841 0 1 DFAF in-vivo CC[C@H](C)Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1 104085832 DVKLOAOTYSTQMQ-JTQLQIEISA-N 300.387 2.951 0 3 DFAF N[C@@H]1C[C@@H]1c1ccc(OCCCC(=O)NCc2ccccc2)cc1 103230202 FOCFCEFLGCXBFK-RTBURBONSA-N 324.424 2.977 0 1 DFAF Cc1nc2c(OCc3ccccc3)cccn2c1CC1=NCCN1 27990248 UWAZTKRKKLGQDL-UHFFFAOYSA-N 320.396 2.766 0 1 DFAF CC1(C)N[C@@H]2C(=O)c3c([nH]c4ccccc34)[C@]3(C)C[C@@H](O)[C@H]1C[C@@H]23 2356679195 JWYJMGVPHSPVOT-DPDPBPCKSA-N 324.424 2.759 0 1 DFAF CC[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(C)=O 2356850089 POBUZCPTKMKCIE-KRWDZBQOSA-N 314.385 2.723 0 1 DFAF CCc1cc(NCCO)nc(-c2ccc(Br)cc2)n1 73311585 AUHWOXORHMSFJY-UHFFFAOYSA-N 322.206 2.873 0 1 DFAF CC=C1CN(C)C[C@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@H]12 14589929 LAXAPBLASXHNHX-GDBMZVCRSA-N 324.424 2.953 0 1 DFAF biogenic O=C(Nc1ccccc1OC(F)F)c1ccn2ccnc2n1 74388054 SJOCNVWAAOYOOK-UHFFFAOYSA-N 304.256 2.583 0 3 DFAF O=c1cc(N2CCOCC2)[nH]c2c(Cc3ccccc3)cccc12 148317079 ZAYHERDVYGEXKU-UHFFFAOYSA-N 320.392 2.956 0 1 DFAF CCOc1c(CCC(C)(C)O)c(=O)n(C)c2c(OC)cccc12 238776369 WYZXDBGGIORHFZ-UHFFFAOYSA-N 319.401 2.649 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O 261496247 HLQYTKUIIJTNHH-NTHVBTLLSA-N 306.446 2.930 0 3 DFAF endogenous,in-man FCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 653806231 GWUDLKZTESFCKI-KRWDZBQOSA-N 316.380 2.560 0 1 DFAF CSc1nccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587409987 KEFCQZKGDARNQP-ZDUSSCGKSA-N 301.371 2.796 0 1 DFAF Cc1ccnc2[nH]c(CSc3ncccc3C(=O)O)nc12 586967810 GAFDBTOOVPVEOE-UHFFFAOYSA-N 300.343 2.652 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1c[nH]ccc1=N)(C1CC1)[C@@H](C2)C3=O 587433647 SREWSTIJEZMVHC-DJJJIMSYSA-N 322.364 2.556 0 1 DFAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 587241257 AGZQPUHLQXIEMH-UHFFFAOYSA-N 324.388 2.759 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c([C@H]3CC(=O)OC3(C)C)nc2c1 586907188 URAFWXZSXVFJRQ-MRVPVSSYSA-N 322.748 2.812 0 1 DFAF COc1ccnc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587436702 UMKFEGMAYRWUHU-ACJLOTCBSA-N 311.337 2.762 0 1 DFAF O=S1(=O)OCC[C@H](c2ccccc2)N1Cc1ccccc1 12472596 ARADHKZLFNBHPK-MRXNPFEDSA-N 303.383 2.895 0 3 DFAF CO/C(=C\c1ccc(O)cc1)C(=O)N/C=C/c1ccc(O)cc1 13378884 ZEMJXZVZGDTQEK-ATRNFBLSSA-N 311.337 2.872 0 1 DFAF Oc1c2c(nc3nc(NCc4ccccc4Cl)nn13)CCC2 18219938 JSGCWZSWXZTDMT-UHFFFAOYSA-N 315.764 2.584 0 1 DFAF C[C@]12C[C@H](O)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356324057 HILNXGBHRIVSOD-AUHRDQRISA-N 306.446 2.930 0 1 DFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)[C@H](C)CC)[C@@H](C1)N2C 2356331629 LWJJYAYQOTXATC-YIDVYQOGSA-N 323.433 2.689 0 1 DFAF CC1=C[C@@H]2C[C@@H](C)C[C@H](C)[C@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 6037984 SFTQDPVLDKOILY-CPTDKSMBSA-N 308.418 2.903 0 1 DFAF endogenous,in-man COc1ccc2c(c1)cc(-c1nc3ccccc3[nH]1)c1nnnn12 103201599 ODGCKUDRYMPCCY-UHFFFAOYSA-N 316.324 2.829 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCc1cccc(Cl)c1 101668914 FGWZQVYETWFODL-LIOSSLOSSA-N 313.828 2.643 0 1 DFAF COc1cc([C@@H](O)C(=O)c2cccs2)cc(OC)c1OC 26645584 KVSWOHWXBBFOMZ-CYBMUJFWSA-N 308.355 2.690 0 1 DFAF CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CC[C@@H]2C 29560176 ROFHCHDLNGIYAX-NSHDSACASA-N 311.433 2.738 0 1 DFAF NCCOc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224792868 OQWJVUUYTZZQAD-UHFFFAOYSA-N 324.359 2.869 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@@H]2O 254047391 QNVLAVBALZVBJN-ZXJWOFRXSA-N 308.462 2.722 0 3 DFAF C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1 584904752 NUBAPEXWNUTLEU-GFCCVEGCSA-N 309.369 2.759 0 1 DFAF in-vitro O=C(O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587059743 UYDIYAROSJVBRU-ZDUSSCGKSA-N 302.717 2.996 0 1 DFAF CCNc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587511669 MVGKRTDTBAQXND-QGZVFWFLSA-N 323.396 3.494 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1ccc(C)nn1)N(C)[C@H](C)C2 962644606 YZACASGTDYJVMI-XIKOKIGWSA-N 313.401 2.768 0 1 DFAF C[C@@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894303 INKMORPMRAAZIB-WMLDXEAASA-N 321.298 2.966 0 1 DFAF COC[C@H]1CCN(Cc2c[nH]nc2-c2ccc(OC)cc2F)C1 12447006 XCQACRDLJFXDJC-LBPRGKRZSA-N 319.380 2.693 0 3 DFAF Cn1c(=O)c(C(=O)O)c(O)c2cc(-c3ccc(F)cc3)ccc21 169697278 JIBUEOQOCLHBTJ-UHFFFAOYSA-N 313.284 2.748 0 1 DFAF CN1c2ccccc2[C@]2(O)CCCN(C(=O)c3ccccc3)[C@H]12 1857573276 DGXTVBGEJVRMCF-RBUKOAKNSA-N 308.381 2.586 0 1 DFAF O=Cc1ccc(O[C@H]2C=C[C@H](c3ccccc3)O[C@H]2CO)cc1 7992139 PCWIBNQXCAFCDB-QYZOEREBSA-N 310.349 2.935 0 1 DFAF COc1ccc(N)c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1 27100210 DBBIFMPFUJVYFN-GOSISDBHSA-N 314.385 2.530 0 1 DFAF CN(C)CC[C@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 62225504 PVTZQLSVJXEDHJ-GFCCVEGCSA-N 300.193 2.521 0 1 DFAF COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF 73198714 FPNSLRWYOLCRFD-JJXSEGSLSA-N 309.356 2.905 0 1 DFAF CC(=O)N[C@@H](CC(=O)c1ccc(F)cc1)c1ccc(O)cc1 45498546 JTHOGKBBRZJMGI-INIZCTEOSA-N 301.317 2.982 0 1 DFAF CCCCS(=O)(=O)n1cc(CNC)cc1-c1ccccc1 84669369 UGPYNHUNKSVJHM-UHFFFAOYSA-N 306.431 2.853 0 1 DFAF C1=C2CCCN[C@@H]2[C@@]2([C@@H]3CCCCN3)C[C@H]1[C@@H]1CCCCN1C2 238757134 BVSPPBKONISENN-HVTWWXFQSA-N 315.505 2.681 0 1 DFAF CC(C)n1nc(C2=NO[C@H](c3ccccc3)C2)c2c(N)ncnc21 653775550 SPJOGDJIBSUIEV-ZDUSSCGKSA-N 322.372 2.855 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1C1CC1)[C@@H](C2)C3=O 587433449 YKTUHRSEEQSNTE-KPZWWZAWSA-N 310.353 2.795 0 1 DFAF CN(C)CCOc1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587026467 XWEBGGXFIBGXJY-OAHLLOKOSA-N 316.430 2.613 0 1 DFAF Cc1nc2[nH]c(-c3csc(O)n3)nc2cc1Br 587018347 WALAKBBLRFPWLC-UHFFFAOYSA-N 311.164 2.858 0 1 DFAF Cc1nc2nc(/C=C/C=C\C(=O)O)[nH]c2cc1Br 587965191 IBADZAJUSVOSJG-HZDAAVBUSA-N 308.135 2.683 0 1 DFAF Cc1ccc2nc(CCNC(=O)OCc3ccccc3)[nH]c2n1 587227962 DWWQGMNBXFAEBO-UHFFFAOYSA-N 310.357 2.735 0 1 DFAF C[C@@H](c1nc2ccc(C(=O)N(C)C)cc2[nH]1)n1cc(Cl)cn1 587080434 VEIAYZCNPHVZHA-VIFPVBQESA-N 317.780 2.724 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2O)N1 587836112 ZNSOAIYIJHWFMP-UGQGEIBHSA-N 314.198 2.863 0 1 DFAF COC(=O)c1cc(Cl)c2nc(/C=C/C=C/C(=O)O)[nH]c2c1 587965397 LLXMNPFMJLODCO-ZUVMSYQZSA-N 306.705 2.657 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)c2ccccc2N[C@@H]1C 587400819 PBAGGLJXZGEPAI-NSPYISDASA-N 322.364 2.978 0 1 DFAF COc1ccc2c(c1)/C(=C\c1c(C)nc3n1CCS3)C(=O)N2 5800881 CWUAVZUKTPHJFR-XYOKQWHBSA-N 313.382 2.799 0 1 DFAF CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1 15935278 DKIHNIRXOAUQCE-INIZCTEOSA-N 311.447 2.716 0 3 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3ccc(F)cc3F)[C@H]12 1857591121 NZCJUUCXGRWASY-STQMWFEESA-N 318.283 2.956 0 1 DFAF CNS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1 1857598499 NTDLGAZIJGVCRD-UHFFFAOYSA-N 303.339 2.943 0 1 DFAF COC(=O)[C@@H](c1cccc(Br)c1)[C@@H]1CCCCN1 13747203 JMCTXWAIACSNAZ-STQMWFEESA-N 312.207 2.848 0 1 DFAF CCOC(=O)c1c(N)sc2c1[C@@H](C(=O)OCC)CCCC2 1644427 CASKERIJAHTMCZ-VIFPVBQESA-N 311.403 2.880 0 1 DFAF O=c1ccc(OCCOc2ccccc2)nn1-c1ccccc1 2814505 HKSIPPDGBXWZQU-UHFFFAOYSA-N 308.337 2.690 0 3 DFAF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@H](O)[C@@H](O)C[C@H]12 2356434333 NCPYROXCCSZQKY-DNCCFGNJSA-N 308.418 2.743 0 1 DFAF CSc1nc(N2CCC(C(=O)O)CC2)cc(C(F)(F)F)n1 103459324 ASHZKTWRRBYAGF-UHFFFAOYSA-N 321.324 2.518 0 1 DFAF C[C@@H](C(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1 28711145 OLVVCFYXUGQSBF-LLVKDONJSA-N 306.339 2.642 0 1 DFAF CS(=O)(=O)[C@H](Cn1ccnc1)c1ccc2ccccc2c1 27854441 AUONNQSZAXYQKA-MRXNPFEDSA-N 300.383 2.822 0 1 DFAF C[C@H]1CN(C[C@@H](O)COc2cccc3ccccc23)[C@@H](C)CO1 28922246 MBDOAYALEWVNQN-YQQAZPJKSA-N 315.413 2.689 0 1 DFAF CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(O)cc1 28569023 BFARMSTZINJBBD-UHFFFAOYSA-N 307.371 2.616 0 1 DFAF O=C1C=CC[C@H](C=CC[C@@H](O)C[C@@H](O)CCc2ccccc2)O1 2356748072 QSFJVCDVSIBMCG-SQNIBIBYSA-N 316.397 2.549 0 1 DFAF Fc1cccc(OCc2ccccc2N2CCNCC2)c1F 45300247 KETAEAPLSWORIE-UHFFFAOYSA-N 304.340 2.953 0 1 DFAF CCOc1ncc2c(n1)c(NC1CC1)nc1cc(C(=O)O)ccc12 139826054 PGVULWOYHOYFIP-UHFFFAOYSA-N 324.340 2.849 0 1 DFAF CCNc1c(C(=O)N(CC)CC)c2nccn2c2ncccc12 45300420 SNOMSXKHVOAPOB-UHFFFAOYSA-N 311.389 2.796 0 1 DFAF COc1cc2c(cc1OC)[C@H](O)[C@@H](c1ccc(O)cc1)CO2 238756481 VSAAZASKZGNSDL-DYVFJYSZSA-N 302.326 2.619 0 1 DFAF Cn1c2c(c3ccccc31)[C@@H]1CCCC[C@@H]1[C@@H]1C(=O)NC(=O)[C@@H]21 254201015 SKKYVSNEQAPJDQ-LZJQFABFSA-N 308.381 2.822 0 1 DFAF O=C(CCCCCOc1ccc2ccccc2c1)NCCO 473248598 OTOQTMSQNZLZDG-UHFFFAOYSA-N 301.386 2.888 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CC(=O)OCC(C)C)[C@@H](C2)C3=O 587441968 NBKXCBPNODCZMV-SCLBCKFNSA-N 318.369 2.791 0 1 DFAF CCCc1sc(N)nc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587013592 SEEHGRKPENQIQQ-UHFFFAOYSA-N 314.374 2.803 0 1 DFAF COC(=O)C[C@@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442700 KQOJSGYDJMHUKF-WHWRDJHUSA-N 316.353 2.545 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586900862 DZCWLGRCRPTXIL-CZUORRHYSA-N 308.337 2.919 0 1 DFAF Oc1c2c(nc3nc(NCc4ccc(Cl)cc4)nn13)CCC2 13571300 JWCNBDXHSBZMQX-UHFFFAOYSA-N 315.764 2.584 0 1 DFAF COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccncc1)CC3 13764652 LRQWWKKYRRTJBN-UHFFFAOYSA-N 322.364 2.755 0 1 DFAF CN1C=CN(CCCCOC(=O)c2ccccc2O)C1=CN=O 1857561684 FXNUNEFDVYBRLI-UHFFFAOYSA-N 317.345 2.613 0 1 DFAF CCOc1ccc(S(=O)(=O)N[C@H](C)CC)c2cccnc12 211213 MQYBBXWJQBUNMJ-LLVKDONJSA-N 308.403 2.710 0 1 DFAF CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC1 100785709 AUSHCEKRHXBBSE-BBWFWOEESA-N 316.445 2.662 0 1 DFAF COC(=O)CCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1 2356814483 CIFMNDHJUHXSFT-NSHDSACASA-N 300.376 2.770 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1 261164520 RPBRKXHDLFDUJN-JOCQHMNTSA-N 309.373 2.507 0 1 DFAF CNc1nc(N2C[C@H]3CCCN[C@H]3C2)nc2ccc(Cl)cc12 261152129 PCXDWBYAWMJZSM-YGRLFVJLSA-N 317.824 2.513 0 1 DFAF COc1cc2c3c(c1)OC1(CCN(CC(C)C)CC1)[C@@H](C2)C3=O 587435613 GZCFEZQKRGRPIE-HNNXBMFYSA-N 315.413 2.933 0 1 DFAF Nc1nc(-c2cccc(-c3nc4cc(N)c(N)cc4[nH]3)c2)cs1 587021449 LNHYDAXFHRUTGC-UHFFFAOYSA-N 322.397 3.100 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CCC[C@H](C1)N3C)O2 587398367 FNMSYWPCVHHGKJ-MCBXIFIFSA-N 300.402 2.928 0 1 DFAF CCc1cc(OCc2nc3c(O)nc(O)nc3[nH]2)ccc1Cl 587052806 NLYFVXUIEDUQDP-UHFFFAOYSA-N 320.736 2.559 0 1 DFAF N[C@H](Cc1c(-c2ccccc2)nc2cccc3c2c1CC3)C(=O)O 587211248 NYWFPAMPUZYLEA-MRXNPFEDSA-N 318.376 2.955 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOC2)N1 587832305 BITLMDSQYCNMTM-SDBXPKJASA-N 300.171 2.738 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)CC(=O)OC)CC2=O 587484138 YENZWHNFCVJHLV-BMIGLBTASA-N 306.358 2.878 0 1 DFAF Cc1nn(C)c2nc3ccccc3c(NCCN3CCCC3)c12 169328600 HHYSYYOOWSUYAJ-UHFFFAOYSA-N 309.417 2.938 0 1 DFAF Cc1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H]1CCCC[C@@H]1O 773419 ALWADPFLTJIRLS-KGLIPLIRSA-N 318.348 2.822 0 1 DFAF CN(C)C(=O)C1CCN(c2c(Cl)cncc2Cl)CC1 118468852 MMJPHMNXYUKXQE-UHFFFAOYSA-N 302.205 2.693 0 1 DFAF COc1ccc(O[C@@H]2COCCN(C(=O)CC(C)(C)C)C2)cc1 2356321920 FSTGLSIJKRGCAL-INIZCTEOSA-N 321.417 2.738 0 1 DFAF CCCCNCCCNCCCCNCCCNCCCC 26498994 UFSYBHAKCXFBSH-UHFFFAOYSA-N 314.562 2.505 0 1 DFAF O=C(C1CCCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26181877 KDZCMFYUUWRAEC-KRWDZBQOSA-N 312.413 2.535 0 1 DFAF OC[C@H]1CC[C@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)O1 27329590 LJVLCPAERQVQOL-ZWNOBZJWSA-N 322.796 2.719 0 1 DFAF COc1cc(O)c2c(c1O)C[C@H](C[C@@H]1CCC[C@@H](C)O1)OC2=O 2356681430 UOABJMSKCCCLDH-VWYCJHECSA-N 322.357 2.536 0 1 DFAF CC[C@@]1(O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27853655 NGFIWEFAFKLPAQ-LJQANCHMSA-N 320.348 2.511 0 1 DFAF Cc1ccc2sc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2c1 299835741 MOOHXSKBWZMWLQ-TVQRCGJNSA-N 305.355 2.750 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587233918 BYLALIXNJUHJQE-RITPCOANSA-N 301.243 2.570 0 1 DFAF N=c1[nH]c2nc([C@H]3Cc4cc(Cl)ccc4O3)nc-2c(Cl)[nH]1 587080148 LCTWVICLHWJIEC-MRVPVSSYSA-N 322.155 2.700 0 1 DFAF CC(C)COc1cccc(OCc2nc3cnnc(O)c3[nH]2)c1 587566144 XNRIRTVUVMTNTB-UHFFFAOYSA-N 314.345 2.672 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(N)=COc2ccccc21 587388887 HOGWIQOAMWFVHL-GOSISDBHSA-N 308.337 2.630 0 1 DFAF CCCOc1ccc(N)cc1-c1nc(CC)c(CC)c(=O)[nH]1 166891417 VPTKMCYVAHHGRE-UHFFFAOYSA-N 301.390 2.933 0 1 DFAF COc1ccc2c(c1)CC[C@@H](CNCCOc1ccccn1)C2 13470686 XRIKYXQUZSHDJV-OAHLLOKOSA-N 312.413 2.864 0 1 DFAF COc1ccc(F)cc1-c1cc(C(C)=O)c2n(c1=O)CCC2 203460912 LAHSHQGKYKLKBU-UHFFFAOYSA-N 301.317 2.812 0 3 DFAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)CC(C)(C)C(=O)N2 3787525 RYOUPAARLHKLKB-QMMMGPOBSA-N 303.387 2.756 0 1 DFAF CC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 4965674 NAEJCHLIEYTODR-UONOGXRCSA-N 309.454 2.655 0 3 DFAF O=C(O)CNCCC(=O)N1c2ccccc2C=Cc2ccccc21 103210453 MBKDEUNMEWRDPA-UHFFFAOYSA-N 322.364 2.899 0 1 DFAF CC(C)(C)CNC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 101422851 AYEYUXDYCZBHQM-CMPLNLGQSA-N 300.324 2.679 0 1 DFAF CCCCCCOc1nonc1S(=O)(=O)c1ccccc1 58569358 CAMISMQPACOCDV-UHFFFAOYSA-N 310.375 2.862 0 1 DFAF Cc1ccc(C2=C(CC(=O)O)[C@@H](c3ccco3)NC(=N)N2)cc1 103262484 UUIDNEUQLMWMSW-INIZCTEOSA-N 311.341 2.643 0 1 DFAF O=C(c1cccnc1Oc1ccc(Cl)cc1)N1CC[C@@H](O)C1 39263293 TUBVFHULQBTDFK-GFCCVEGCSA-N 318.760 2.734 0 1 DFAF CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 45354898 ZYDAKDVZJPLRCO-HNNXBMFYSA-N 322.836 2.993 0 1 DFAF COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O 653727914 MOZKRTYYLZZUTA-UHFFFAOYSA-N 317.385 2.790 0 1 DFAF CCc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587141036 NNPSCFVTQNOZPM-UHFFFAOYSA-N 319.361 2.579 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc[nH]n1 587595423 NXSWDJWSWWAOLK-RHSMWYFYSA-N 308.293 2.818 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2c1 587963259 LXFABGMXELTPCH-WDEREUQCSA-N 320.414 2.514 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Br)nc2[nH]1 587963325 MWUYSZFHAUUWDY-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C(=O)O)o1)O2 587403571 ISGZAZMNYUCJRQ-INIZCTEOSA-N 301.298 2.749 0 1 DFAF CC(=O)N1CCc2cc3c(c4c2[C@H]1Cc1cc(O)ccc1-4)OCO3 13366148 XQTUNYQKEJUAKG-OAHLLOKOSA-N 323.348 2.790 0 1 DFAF biogenic O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2O)n1 1857628508 DTOIPNVKTYNDGF-UHFFFAOYSA-N 305.290 2.539 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@H]2[C@@H](O)C[C@H]1N2C 100891326 AYJLXYNWMUJZRS-KSZLIROESA-N 323.392 2.604 0 1 DFAF CCC(=O)N1CCC[C@](C)(C(=O)Nc2ccc(OC)c(F)c2)C1 61908066 VVTUNXNLSKEMCV-KRWDZBQOSA-N 322.380 2.812 0 3 DFAF CCOC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc3c(ccn3C)c1)N2 36271202 BJTGUIKOBLWLCF-CBZIJGRNSA-N 312.413 2.966 0 1 DFAF COCCCC[C@@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243210 AEHZWCRGPWNJNT-SFHVURJKSA-N 302.418 2.949 0 1 DFAF COc1ccc2c(c1O)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763412 ZMNZBIACDAJCIU-HWPZZCPQSA-N 314.293 2.739 0 1 DFAF biogenic Cc1nc2cccc(-c3cc4c([nH]3)[C@H](C)CNC4=O)c2nc1F 222374719 UAYKLVYFPJYTBE-MRVPVSSYSA-N 310.332 2.919 0 1 DFAF COC(=O)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1 141690360 HNIIESMAYKRQFO-DHZHZOJOSA-N 307.309 2.572 0 1 DFAF CCCN(CC)C(=O)c1cn(C)nc1OCc1ccccc1 98083286 BLRDQTMUHCXJRK-UHFFFAOYSA-N 301.390 2.871 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@@H](CCCCC[C@H](C)O)OC2=O 473171861 WDVHXCGXSFJFIS-CMPLNLGQSA-N 308.374 2.819 0 1 DFAF OCCc1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587024503 BPICXJKAJRLZEV-UHFFFAOYSA-N 324.456 2.530 0 1 DFAF N[C@H](Cc1cscn1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587027890 IUSJWVNPAXPHQP-SSDOTTSWSA-N 314.201 2.964 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccn(C)n1)CC2=O 587476969 SKCRRIQWGKPHSZ-QGZVFWFLSA-N 300.358 2.959 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 587934383 CXIOWESFFFFIDW-QLJPJBMISA-N 324.384 2.693 0 1 DFAF O[C@]1(c2cccc(C(F)(F)F)c2)c2ccccc2C2=NCCN21 13491054 UCMKCPMZAXVALU-MRXNPFEDSA-N 318.298 2.975 0 1 DFAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCc1cccc(F)c1 169291960 HDZWTAJVYGVJEQ-BJZYIXQBSA-N 311.400 2.519 0 1 DFAF CC(C)c1cccc(NC(=O)CCc2cccc3c2B(O)OC3)c1 1857600343 FFFWXQJOJYYLIG-UHFFFAOYSA-N 323.201 2.599 0 1 DFAF c1ccc(-c2nnc(O[C@H]3[C@@H]4CN5C[C@@H]3C[C@@H](C4)C5)s2)cc1 1857627142 QZDCYUCETTWCMO-CYUUQNCZSA-N 313.426 2.924 0 1 DFAF CC=CC=C[C@@H]1Cc2cc(OC(C)=O)cc(OC(C)=O)c2O1 2356307405 WENWAEWDNIXIPJ-CQSZACIVSA-N 302.326 2.973 0 1 DFAF COc1ccc([C@H](c2cc(C)ns2)N2CCN(C)CC2)cc1 28253854 ZJCKVKJMNWQLQY-QGZVFWFLSA-N 317.458 2.797 0 1 DFAF Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 36966120 RXSSKAZHCZWJPP-UHFFFAOYSA-N 316.162 2.619 0 1 DFAF in-vivo Cc1cccc([C@H](C(=O)N2CC(c3ccncc3)C2)N(C)C)c1 72165368 HHTGBMHXDAZDMT-GOSISDBHSA-N 309.413 2.619 0 1 DFAF C[C@@H]1NC(=O)NN=C1c1ccc2nc(-c3ccccc3)oc2c1 139383064 UBYDBPHQBYCVFO-JTQLQIEISA-N 306.325 2.900 0 1 DFAF COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl 43013298 YHZULYLGPVGRKP-UHFFFAOYSA-N 308.725 2.791 0 1 DFAF in-vitro CC(C)(C)[C@@H]1CC(=O)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 45195513 LZEOXRIMCHKIDG-KFWWJZLASA-N 305.418 2.946 0 1 DFAF N[C@H]1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1 95560441 KHGDEZDNICAMOO-HNNXBMFYSA-N 305.385 2.619 0 1 DFAF O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1 299835847 YLXCAQDUFRLKBA-UHFFFAOYSA-N 320.396 2.822 0 1 DFAF Cc1ccc(N2CC[C@H]3[C@@H]2CCN3Cc2ccsc2)nn1 299841907 BJBJTPSAQOAOQQ-GJZGRUSLSA-N 300.431 2.700 0 1 DFAF C[C@@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)n1cc(Cl)cn1 587082777 VVQMDCQXGJEOBP-LURJTMIESA-N 302.725 2.604 0 1 DFAF Cc1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1 586952172 DDPZYBKNAANNNY-UHFFFAOYSA-N 321.446 2.869 0 1 DFAF COC(=O)C1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587401399 XMGDXRWQUFYBDT-UHFFFAOYSA-N 303.358 2.644 0 1 DFAF O=S(=O)(Cc1nc2ccc(F)c(F)c2[nH]1)C1CCCC1 586924651 SMYFIABTDDNTKD-UHFFFAOYSA-N 300.330 2.699 0 1 DFAF O=C(CCc1nc2cc(F)cnc2[nH]1)Nc1cccc(F)c1 587162616 JUPPHEVJIFVQER-UHFFFAOYSA-N 302.284 2.807 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(Cc1ccc(O)cc1)NCC2 962929908 IZRQGLPIXYKYJI-HXUWFJFHSA-N 324.424 2.698 0 1 DFAF COc1cc(/C=C\c2ccn(C)c(=O)c2)cc(OC)c1OC 7487 JNCXFXVQUPPSHN-WAYWQWQTSA-N 301.342 2.582 0 1 DFAF CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(=O)CC2 5138653 BVWQEBWCUCGHHZ-UHFFFAOYSA-N 317.366 2.979 0 1 DFAF C[C@@H](NC1=NS(=O)(=O)c2sc(Cl)cc2N1)C(C)(C)C 13491171 HJURCSPGLQESNQ-ZCFIWIBFSA-N 321.855 2.896 0 1 DFAF C[C@H]1CCCCN1C(=O)CSc1nnc(-c2cccnc2)o1 905508 HSFIYRMSYZCNKE-NSHDSACASA-N 318.402 2.625 0 3 DFAF CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)OC(C)(C)CN2C)cc1 117785105 XLFNXAZYTPCCIN-OAHLLOKOSA-N 318.417 2.774 0 1 DFAF CCCCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 28523276 GSJBATVYCNJQGP-ZJIFWQFVSA-N 311.422 2.667 0 1 DFAF CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1 64548966 DZZIAERGLDKTBT-UHFFFAOYSA-N 320.433 2.946 0 1 DFAF COc1cc2c(=O)c(OC)c(-c3ccc(O)cc3)oc2cc1O 14757254 KRIDIOAGUXDGIH-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CC[C@@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C(C)C 40974346 XHKSZQPKWNRLCP-KRWDZBQOSA-N 300.406 2.771 0 1 DFAF COc1cccc([C@@]23CN(C)C[C@H]2CC32OCC(C)(C)CO2)c1 40829261 QBZZNJGAAYTCBH-QAPCUYQASA-N 317.429 2.668 0 1 DFAF CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@](O)(CO)C3 238777560 ZLDARLMVRWMFLG-NQOFJFAASA-N 320.473 2.889 0 1 DFAF O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(O)cc1 148929245 LLNHLIUYJGQPAS-UHFFFAOYSA-N 304.689 2.977 0 1 DFAF Cc1noc(C)c1-c1cncc([C@H]2CCCN2Cc2ncc[nH]2)n1 257247359 IYQKSVFDIIUJJA-OAHLLOKOSA-N 324.388 2.809 0 1 DFAF COc1ccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)cc1 473136619 SVPXGHZOSSXKEW-LIRRHRJNSA-N 313.397 2.980 0 1 DFAF COc1ccc([C@](C)(O)c2nc(OC)nc3ccccc23)cc1 299856766 BZVPFCOTDMTJDB-SFHVURJKSA-N 310.353 2.903 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC1(C(=O)O)CCC1)O2 587410158 YQYPHDSHVPOZRV-MRXNPFEDSA-N 303.358 2.946 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586905054 XUELMVXNPIZNTH-UHOFOFEASA-N 308.341 2.856 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1c1nc(C)no1)O2 587394832 KJDXGBMYFXQWIJ-PXAZEXFGSA-N 313.357 2.940 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc(C=O)o1 963054505 HLPXDHAFRUVNFG-GOSISDBHSA-N 308.337 2.884 0 1 DFAF Nc1n[nH]c2ccc(C(=O)N3CC[C@H]3c3ccc(F)cc3)cc12 1772605798 GHYABPDMZQFTSA-HNNXBMFYSA-N 310.332 2.871 0 1 DFAF COCCN1CCC[C@]2(CCN(CCCC(F)(F)F)C2)C1 15076155 MJJULDSDSFQPLM-CQSZACIVSA-N 308.388 2.763 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 13674179 YHIZTGNLTDPUHG-CRHSUSOYSA-N 322.445 2.656 0 1 DFAF CCCC(CCC)C(=O)OCc1ccc(S(N)(=O)=O)cc1 13471991 MSITXBOMUACCFV-UHFFFAOYSA-N 313.419 2.594 0 1 DFAF in-vivo C[C@H]1[C@H]2Cc3cc4nc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1 101199807 LRRPHMNOMKANOC-UOXRKKOCSA-N 323.440 2.857 0 1 DFAF COc1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1 28523512 LCUMBBXSKKIJQK-UHFFFAOYSA-N 321.340 2.725 0 1 DFAF COC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C[C@H]2CC[C@H]1N2 101023193 LMRGRSBZWRBHCS-SYQHCUMBSA-N 324.218 2.846 0 1 DFAF Nc1nc(N)c2c(OCc3ccc(F)cc3F)cccc2n1 28971377 WPGYGRKGRNVXJC-UHFFFAOYSA-N 302.284 2.651 0 1 DFAF COc1ccc(C(=O)[C@H](c2ccccc2)N2CCOCC2)cc1 25809935 QMFVJCSHYOSQRY-SFHVURJKSA-N 311.381 2.951 0 3 DFAF CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1 29132771 XVMMXCXQMIWYSE-UHFFFAOYSA-N 318.446 2.918 0 1 DFAF O[C@@H](c1ccc(F)c(F)c1)c1nc(-c2cncnc2)cs1 61904153 AIZOWOAMSNFIDI-ZDUSSCGKSA-N 305.309 2.960 0 3 DFAF CCCC(=O)OC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 29402623 OGHGCRTYCSYYGT-CQSZACIVSA-N 305.330 2.558 0 1 DFAF COc1cc(NC(=S)NC(=O)c2ccccc2)cc(OC)c1 39974206 DUJILLVASKDRCU-UHFFFAOYSA-N 316.382 2.831 0 1 DFAF COC(=O)c1cc(C(=O)OC)c2c(Cl)cc(N(C)C)cc2n1 73197683 PEGZMHKDEVWNGB-UHFFFAOYSA-N 322.748 2.527 0 1 DFAF C[C@@H]1Sc2sccc2-c2nc(-n3cn[nH]c3=O)sc21 73156226 VWMZIAZWXDRMDY-YFKPBYRVSA-N 308.413 2.912 0 1 DFAF COc1cc2c3c(c1O)C1(CCC(O)CC1)C[C@H]3N(C)CC2 14618482 JWMPXKGOHZLSKJ-YNAXMUEKSA-N 303.402 2.506 0 1 DFAF biogenic COc1cc(C(=N)N)cc2cc(-c3ccc(C(=N)N)cc3)oc12 40940027 XQYNISWXOZRZPN-UHFFFAOYSA-N 308.341 2.677 0 1 DFAF COc1cc(O)cc(-c2coc3cc(O)cc(O)c3c2=O)c1 85644074 ADKPZCOYGZJTBN-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro C=CC(=O)Nc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1 587245182 ZPMITWIPGBBMTI-UHFFFAOYSA-N 305.341 2.638 0 1 DFAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2c1 587194333 CWEFUDJHCIKYLA-UHFFFAOYSA-N 324.384 2.797 0 1 DFAF COc1ccc(C[C@@H](C)c2nc3cc(N)ncc3[nH]2)cc1OC 587926206 KORSTHMLYLTXEM-SNVBAGLBSA-N 312.373 2.904 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CC(C)(C)O 587868829 UNOIKKRCQAFZFS-UHFFFAOYSA-N 315.295 2.743 0 1 DFAF CCOC(=O)[C@@H]1[C@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587400976 SSKYOFMENALSCN-PSZVPEGOSA-N 317.385 2.890 0 1 DFAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(Cl)cc2[nH]1 587256359 GVTBQBPXHCATIA-SNVBAGLBSA-N 309.797 2.818 0 1 DFAF CC(=O)[C@H]1C(=O)c2ccccc2[C@]12NCCc1cc(C)c(F)cc12 962370991 FWGJJBUWQHLNKF-AZUAARDMSA-N 323.367 2.925 0 1 DFAF C[C@@H]1CC(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1 13519281 KDEKNYKHIZTSLE-GFCCVEGCSA-N 308.385 2.611 0 1 DFAF in-vivo COc1ccc(C(=O)N2CCC3(CCCN(C)C3)CC2)cc1 4238162 DMTURMKMONHYLU-UHFFFAOYSA-N 302.418 2.643 0 1 DFAF COc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C/c2ccccc2)cc1 7991950 AWPLKIUDKGJCAF-ZWXHVJEBSA-N 312.365 2.916 0 1 DFAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCC(F)(F)F)=C[C@@H]2O1 101416130 UMKKONRNXMXJRS-CBAPKCEASA-N 313.197 2.622 0 1 DFAF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C2 118931532 AECDEEAQXMHYHE-QHTZCDKYSA-N 306.446 2.930 0 1 DFAF CC[C@@H](C)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356455943 NGCDCAZRAVJIKV-OAHLLOKOSA-N 302.418 2.759 0 1 DFAF OC[C@H](CC=Cc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 2356538532 HPWAVLBKHKUIQJ-YJBOKZPZSA-N 300.354 2.843 0 1 DFAF C[C@@]12C=C[C@@H](C1)[C@@H]1CC[C@@H]3[C@](C)(CO)CC(=O)[C@H](O)[C@]3(C)[C@@H]1C2 2356582516 KVPJPZBIVPYZKT-OUUAHJHFSA-N 318.457 2.954 0 1 DFAF CCCc1cc(Cc2cnc(N)nc2N)c2cccnc2c1OC 39316018 NFEVMZZGTJFTLX-UHFFFAOYSA-N 323.400 2.741 0 1 DFAF CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O 238775644 LDZCJAGHLQSBQE-SSADKFRXSA-N 320.473 2.889 0 1 DFAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cncs1 299823893 AWRBSUZAJIZVHZ-UHFFFAOYSA-N 317.305 2.512 0 1 DFAF COc1ccc(-c2cnn3c(=O)cc(-c4ccccc4)[nH]c23)cn1 653631632 VCLYRUKKGJUDSV-UHFFFAOYSA-N 318.336 2.760 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nccnc1Cl)[C@@H](C2)C3=O 587423417 YGJQKWWMHXNIRD-LKFCYVNXSA-N 302.717 2.627 0 1 DFAF C[C@@]1(c2cn[nH]c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591174 BKDOTOUUOFJTFX-QAPCUYQASA-N 322.320 2.992 0 1 DFAF O=C1CSC[C@@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)N1 587042283 CLDHLPCLTVDOPV-QMMMGPOBSA-N 302.186 2.774 0 1 DFAF OCc1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 586895335 XCJIEQCSSMNPOF-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF COc1cncc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071061 VPHFPYSWRGKLOH-LLVKDONJSA-N 316.792 2.905 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(CCF)c1C)O2 587381254 DSSXKCAGAAMVRW-HNNXBMFYSA-N 303.337 2.758 0 1 DFAF C[C@@]1(c2ccc(O)c(F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962905191 WTXSDNJOAAWQBR-GUYCJALGSA-N 319.307 2.533 0 1 DFAF C=C(C(=O)O)[C@@H]1CCC2=C[C@H](OC(C)=O)C(=O)[C@@H](C)[C@]2(C)C1 14497565 JKWVGSLQMFMFGK-BPQZFJFESA-N 306.358 2.511 0 1 DFAF biogenic CCCC[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1 26008820 DSFPPUJPRUNVCI-JKSUJKDBSA-N 323.824 2.761 0 1 DFAF Cc1ccc2c(S(=O)(=O)NCCCCCCN)cccc2c1 103229531 ZKDIKUVJOYLMRY-UHFFFAOYSA-N 320.458 2.946 0 1 DFAF CC(=O)OC[C@@H](C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1 2356563085 PJJCJBILGRTDCO-SJCJKPOMSA-N 308.374 2.962 0 1 DFAF CC=C1CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2[C@H](O)c1c3[nH]c2ccccc12 2356667179 KDRFNXOMCKQGNV-VULJSJLBSA-N 310.397 2.515 0 1 DFAF O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1ccc(O)cc1 34800074 SXBULDIKCMKRBS-FOWTUZBSSA-N 308.337 2.528 0 1 DFAF in-vivo COCCn1c(-c2ccoc2)nc2c(NCC(C)C)ncnc21 82177938 PHIXANZQWGOBOG-UHFFFAOYSA-N 315.377 2.801 0 1 DFAF CC(=O)Oc1ccccc1C(=O)NSC(=O)c1ccccc1 473137250 XJDCRCTWXGQVLK-UHFFFAOYSA-N 315.350 2.830 0 1 DFAF CN(C)C(=O)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1 587140809 GFIFRLZUPJMDKF-UHFFFAOYSA-N 312.348 2.577 0 1 DFAF Nc1ccc(C(=O)CCc2nc3cc4c(cc3[nH]2)OCO4)cc1 587251163 AEHIIPDPTDCKJM-UHFFFAOYSA-N 309.325 2.689 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2c1OC 586917167 NCHDSZXWQPHVRL-CABZTGNLSA-N 304.346 2.846 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1nccn1C)CC2=O 587470283 JXMVHQJENMREAN-QGZVFWFLSA-N 300.358 2.959 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccccn1)O2 587386490 JRKNWVMVFUVRDU-QRBZPYHOSA-N 323.396 2.908 0 1 DFAF CCN1CC[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H](C)C1 587438530 PWAZGAAWQNPGJC-UCMVZMLTSA-N 301.386 2.543 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ncc[nH]c-2n1 586915166 BOORIMKGEVAWTN-PXAZEXFGSA-N 308.341 2.521 0 1 DFAF CN1C(=O)C[C@H]2CN[C@](C)(CC(=O)C3(C)CC3)c3cccc1c32 963017641 DBSHGKDHUGJQMY-HXPMCKFVSA-N 312.413 2.714 0 1 DFAF Cc1cc(N2C(=O)[C@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@@H]3C2=O)no1 13153284 ZUKHTAIFRSERHP-AUOOEQCUSA-N 322.364 2.912 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1[C@H](O)[C@H]3N(C)CC2 14635276 MSWCCGRXAZXAPP-ROUUACIJSA-N 311.381 2.947 0 1 DFAF biogenic Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 14761183 QWFMXOMZDHXFLG-UHFFFAOYSA-N 300.266 2.591 0 1 DFAF biogenic CNC(=O)[C@H](CCCCCCC(=O)Nc1ccccc1)N=O 169724762 LEVQYUXQSVPMMA-AWEZNQCLSA-N 305.378 2.847 0 1 DFAF NC(=O)c1ccc(-c2cc([C@@H]3C[C@@H]4CC[C@@H]3N4)cnc2F)cc1 101556226 QGEMISSKSNIODJ-DZKIICNBSA-N 311.360 2.595 0 1 DFAF COc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1 27558037 PCSXDQHJUOQHSQ-UHFFFAOYSA-N 302.399 2.799 0 1 DFAF CC[C@@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc2ccccc2[nH]1 27517604 HXHUQJQWCYKPDY-DYVFJYSZSA-N 320.396 2.931 0 1 DFAF COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1cccc(N=O)c1 31861389 WAROSOGFGCWFCZ-CYBMUJFWSA-N 317.301 2.727 0 1 DFAF CC(C)c1nc2nc(N3C[C@@H](C)C[C@H](C)C3)ccc2[nH]c1=O 82231655 ZCNPUQGRHGPTBT-RYUDHWBXSA-N 300.406 2.924 0 1 DFAF COc1ccc([C@@](C)(O)c2nc(OC)c3ccccc3n2)cc1 199276463 OCIIUEOCQPRGFQ-GOSISDBHSA-N 310.353 2.903 0 1 DFAF COc1ccc(N)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 220405974 DJOFKUMASKWNMV-UHFFFAOYSA-N 323.400 2.683 0 1 DFAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CC(C)C 223420955 CWHDHCXKBAAAIM-UHFFFAOYSA-N 309.406 2.926 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCN(C)C 587870626 NQSPLHQCSSCCHK-UHFFFAOYSA-N 305.353 2.680 0 1 DFAF COc1ccc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1 587041822 GLFWTIYVYNDEDO-SNVBAGLBSA-N 320.418 2.587 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccc(Cl)cc1)C2 5967187 OLUBFGKMXSPBNJ-QXULXFAOSA-N 323.820 2.584 0 1 DFAF O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1 12474433 OYSCHVIBYPFAIX-UHFFFAOYSA-N 324.424 2.800 0 3 DFAF CCCCCC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@@H]12 1857606143 IKPDOFXRFIEFMQ-ROUUACIJSA-N 302.418 2.853 0 1 DFAF CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)C[C@@H](N)CC2 28101262 COHCQXMJTBOUJJ-AWEZNQCLSA-N 319.401 2.625 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@]2(C)C(=O)NCC(C)C)cc1F 61898588 ACEPHLKGMLCHCU-GOSISDBHSA-N 320.408 2.901 0 3 DFAF COc1cc2c(cc1O)C[C@H]1c3c(ccc(O)c3O2)CCN1C 29041598 NEQWPVBUZDJIHK-LBPRGKRZSA-N 313.353 2.984 0 1 DFAF O=C1c2ccccc2[C@H](O)C[C@H]1[C@H]1C[C@@H](O)c2ccccc2C1=O 2356501708 KXYYQTOKRSUJFQ-XMTFNYHQSA-N 322.360 2.859 0 1 DFAF Nc1nc(NCc2ccccc2)cc(Oc2ccc(CO)cc2)n1 27732782 FIIKAGSKWZVQAW-UHFFFAOYSA-N 322.368 2.956 0 1 DFAF COC(=O)CCCC[C@@H](C)c1ccc(S(=O)(=O)O)cc1 2356814482 CIFMNDHJUHXSFT-LLVKDONJSA-N 300.376 2.770 0 1 DFAF CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(C)=O 2356847846 OZYNWMQMMXKAKO-INIZCTEOSA-N 306.406 2.856 0 1 DFAF Cc1cc(N2C(=O)[C@@H]3CCCN3[C@H]2c2ccc(F)cc2)no1 75403056 GEORGDCCIGXKRE-DZGCQCFKSA-N 301.321 2.632 0 1 DFAF COc1ccc(/C=C/c2nc3ccccc3n3nnnc23)cc1 40899391 QZSZDVMJSZWCEB-DHZHZOJOSA-N 303.325 2.852 0 1 DFAF O=C(O)c1cnn(-c2ccc(COCc3ccccc3)cn2)c1 40584440 QMWGOLXBUKEODQ-UHFFFAOYSA-N 309.325 2.682 0 1 DFAF CO[C@H]1CN(C(=O)CC(C)C)CCC(=O)N(C)c2ccccc21 299871254 YFBDLRMQSOBKMD-INIZCTEOSA-N 318.417 2.615 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C 586933827 YLSVSMMECALKOF-AWEZNQCLSA-N 309.435 2.980 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](C)N)[C@@H](C2)C3=O 587433335 QSVVHMJDXAHPRG-SGJUXQJHSA-N 309.365 2.685 0 1 DFAF Cn1cc(-c2nc3nc(Cl)c[nH]c-3n2)c(C(F)(F)F)c1 587113747 YVVMDMYISLPFDD-UHFFFAOYSA-N 301.659 2.982 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ncccn1 587870275 CTNWHOYJAHZMIR-UHFFFAOYSA-N 312.304 2.566 0 1 DFAF Cc1nccc2[nH]c(-c3cccc(-c4cnc(N)nc4)c3)nc12 587254568 NPEJCIHOVBJCPE-UHFFFAOYSA-N 302.341 2.973 0 1 DFAF O=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12 5606288 SZUOUFXDFQIXDE-UHFFFAOYSA-N 302.746 2.953 0 1 DFAF CCc1cc(CNc2cc(CC)c(C)[nH]c2=O)c(O)nc1C 5887091 RJIANGMHHUPYLI-UHFFFAOYSA-N 301.390 2.829 0 1 DFAF CC1(C)C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1 13780509 ZMRMZKSFYNLVTM-INIZCTEOSA-N 323.396 2.771 0 1 DFAF CC(C)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12 206411193 SOZVUFDUUVJPDR-UHFFFAOYSA-N 318.327 2.872 0 1 DFAF CC(C)[C@H](CO)NCc1nc(-c2ccc(F)cn2)ccc1F 204415915 MOHMJAPKJBRWIH-INIZCTEOSA-N 307.344 2.528 0 1 DFAF OCCCNc1nc2ccccc2nc1-c1nc2ccccc2[nH]1 1857579614 KPTXRDUJMIHCEQ-UHFFFAOYSA-N 319.368 2.967 0 1 DFAF Cc1[nH]c2ccc(-c3nnc(SCC(=O)O)n3C)cc2c1C 2911351 HIGNIKAHZDELDM-UHFFFAOYSA-N 316.386 2.757 0 1 DFAF C/C(=C\c1nsc(NC[C@@H]2CCCO2)n1)Nc1cc(C)on1 103947268 LRMGKHOBSRSUGN-LAHYYIKRSA-N 321.406 2.898 0 1 DFAF CC(=O)c1scc2[nH]c([S@@](=O)Cc3ccc(C)cn3)nc12 100918409 FVWWJIDZVRWKPA-OAQYLSRUSA-N 319.411 2.838 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 61946614 HLQYTKUIIJTNHH-MWHMZVOYSA-N 306.446 2.930 0 3 DFAF Cc1cc2c(c(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c1)OCC2 26936797 VGWQTDMVHZIGBE-YIONKMFJSA-N 301.386 2.712 0 1 DFAF O=C(O)c1cc2c(-n3cc(-c4ccccc4)nn3)cccc2n1O 112931655 FRNMLTUFRZNRMN-UHFFFAOYSA-N 320.308 2.825 0 1 DFAF CCOC(=O)c1c(N)c2cccnc2n(C2CCCCC2)c1=O 26379633 AKNLIEGPEJDGKI-UHFFFAOYSA-N 315.373 2.661 0 1 DFAF Cc1nc(N2CCOCC2)nc2c1Nc1ccccc1S2 28646991 GFRNTRKGJABWIU-UHFFFAOYSA-N 300.387 2.830 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356509414 OFAZPSYXUKIJIK-YGGRNOJNSA-N 308.462 2.722 0 1 DFAF CCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc(CC)c[nH]1 27621021 MRCFRLFEYMTSDO-HOCLYGCPSA-N 312.417 2.730 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](O)CC[C@H]12 2356600014 WARJRVLSUJRZKT-FDIZDSKXSA-N 306.446 2.930 0 1 DFAF CCCCCn1ncc2c(N)c(C(=O)NCCCC)cnc21 26574899 STRCMCXWEYIKKH-UHFFFAOYSA-N 303.410 2.734 0 1 DFAF CSCC[C@H](NC(C)=O)c1nc(CCc2ccccc2)n[nH]1 65500245 VPRSYWQSVCVTQT-AWEZNQCLSA-N 318.446 2.520 0 1 DFAF O=C1O[C@H]2COCC[C@H]2N1c1ccc(C#Cc2ccccc2)cn1 144599888 BQWBRNVXMLRZND-SJORKVTESA-N 320.348 2.596 0 1 DFAF CO[C@@H]1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C 143938321 PKNWIXBMKGDKEX-GOSISDBHSA-N 320.392 2.869 0 1 DFAF CS(=O)(=O)c1ccc(/C(=C\c2cccc(F)c2)C(=O)O)cc1 95590243 QOVXGEUYAJXSPY-XNTDXEJSSA-N 320.341 2.854 0 1 DFAF Nc1cc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2cn1 587231429 AVWHFVLLPGSSEB-UHFFFAOYSA-N 319.368 3.090 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)[C@H](Nc1ccccc1)CCC3 587553893 HWLGGPCOZKJJNB-CYBMUJFWSA-N 308.341 2.926 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 587235310 NHKJWXDTFBUFFS-BDAKNGLRSA-N 322.206 2.792 0 1 DFAF COc1cccc(CCc2nc3c(S)nc(S)nc3[nH]2)c1 587932533 ZVDYKVAOXSIOAU-UHFFFAOYSA-N 318.427 2.724 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(-c3ccccc3)n1)O2 587393213 ZUCZBJXJTAKYLW-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC2=O 587603770 PMELPZDJKLQVAX-YJBOKZPZSA-N 310.305 2.846 0 1 DFAF CN1c2ccccc2C(=O)N2CCn3c(cc4cc(O)ccc43)[C@H]21 221984143 ITHQTHQMYGBGOW-SFHVURJKSA-N 319.364 2.951 0 1 DFAF c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 13738293 JBMZHGZBDAITFW-UHFFFAOYSA-N 324.424 2.823 0 1 DFAF Nc1cc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)ccn1 204779291 ASXDLQKYJZCCLE-UHFFFAOYSA-N 308.370 2.913 0 1 DFAF COc1ccc(CCc2cc(=O)c3cc(O)ccc3o2)cc1O 205672589 ATDBRUVQZAVIQA-UHFFFAOYSA-N 312.321 2.998 0 1 DFAF O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccccc1 1857600553 NKGOLDCWTLHOLJ-UHFFFAOYSA-N 306.365 2.870 0 1 DFAF CCCCc1nnc2sc(NC(=O)c3ccccc3)nn12 20486354 HNCQIMAICMHHCZ-UHFFFAOYSA-N 301.375 2.781 0 1 DFAF Cc1ccc(-n2ccnc(NCCCOC(C)C)c2=O)cc1F 21537050 YXBORRBFAYGFGS-UHFFFAOYSA-N 319.380 2.907 0 1 DFAF O=C(NC[C@@H]1NCCc2ccccc21)c1cccc(Cl)c1 314555257 NQTWLZVDCRVFCR-INIZCTEOSA-N 300.789 2.957 0 1 DFAF CC/C=C/C=C\C/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094866 DUQXBEFMRJGSKH-RKFYGCKBSA-O 310.414 2.548 0 1 DFAF in-vitro CCOC(=O)[C@]1(C)[C@H](C)NC(=S)N(C)[C@@H]1c1ccccc1 473159750 XNQALNDOPHDPGU-NORZTCDRSA-N 306.431 2.506 0 1 DFAF Cc1cc(CO)ccc1NS(=O)(=O)c1c(F)cccc1F 473169972 PAKHESTUZUXXOR-UHFFFAOYSA-N 313.325 2.566 0 1 DFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 587785093 LHYYNGMVFKZYDM-VXGBXAGGSA-N 322.368 2.671 0 1 DFAF c1ccc2c(c1)C[C@H](c1nc3ccc(-n4cnnn4)cc3[nH]1)S2 587040899 JEYFMEZUZHQVDW-OAHLLOKOSA-N 320.381 2.928 0 1 DFAF N[C@@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H]1c1ccccc1F 587155325 WZMWNAXDQBLPPO-XLFHBGCDSA-N 323.331 2.625 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587125944 ULUQNLXGJRABOC-VHWMUFPASA-N 312.217 2.970 0 1 DFAF COc1cc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c2cn1 587216737 KYZJGUFCCYDIPP-AWEZNQCLSA-N 324.384 2.695 0 1 DFAF CC[C@]1(c2cn(C)nc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433225 WPTHUTKRENQGMQ-ACJLOTCBSA-N 312.369 2.790 0 1 DFAF Oc1ccc2c(c1)[C@@H](c1cc(Br)ncc1F)NCC2 963353817 UHPQJVDJEKLGFI-AWEZNQCLSA-N 323.165 2.924 0 1 DFAF O=C(O)c1cccc2c1CCN[C@H]2c1ccc(Cc2ccc[nH]2)[nH]1 963127100 ZCMBTKQMDGMWBM-GOSISDBHSA-N 321.380 2.867 0 1 DFAF NC(=O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 13490375 RWOIQRKXOIWYNJ-UHFFFAOYSA-N 301.129 2.591 0 1 DFAF COc1ccc2c(c1O)OC[C@@H]1c3ccc(O)c(OC)c3O[C@@H]21 14763465 AHWUIMDBTDTTRI-YGRLFVJLSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CC(C)[C@](O)(C(=O)O[C@@H]1CC[C@H]2CC[C@H]1N2C)c1ccccc1 169336864 MGUBTARNUWFQPY-YWTNHNAXSA-N 317.429 2.699 0 1 DFAF C[C@@H](C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)N=O 169687489 RSFOBQRGBRAXIZ-SCLBCKFNSA-N 310.353 2.966 0 1 DFAF COc1ccc2ccc3c(c2c1)[C@](C)(CNS(C)(=O)=O)CC3 1857774707 NHFHUBFHCJSBLO-KRWDZBQOSA-N 319.426 2.602 0 1 DFAF CC[C@H]1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O 219966 RHKOCISEKXLRMP-CQSZACIVSA-N 318.442 2.963 0 3 DFAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(Cc3ccccn3)C1)C2 2356311491 VYUCFLWULBZRHH-RDJZCZTQSA-N 321.424 2.896 0 1 DFAF O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCc1ccccc1 4870082 FRWKUMBGUCKZFC-ARFHVFGLSA-N 301.386 2.672 0 1 DFAF O=c1cc(N2CCOCC2)oc2c(-c3ccncc3)csc12 101661852 HYKCYSVGZDUVBK-UHFFFAOYSA-N 314.366 2.753 0 1 DFAF COCCNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1 8611062 GYBUAKAQFSPAKZ-UHFFFAOYSA-N 324.380 2.989 0 1 DFAF O=C(Nc1ncnc2[nH]c(/C=C/c3ccccc3)nc12)C1CC1 58506209 WSJWQEVLLGZAMQ-RMKNXTFCSA-N 305.341 2.872 0 1 DFAF CCOC(=O)c1noc2nc(C)nc(Nc3cccc(C)n3)c12 20992388 NKWCWQGSBVOFFN-UHFFFAOYSA-N 313.317 2.550 0 1 DFAF Cc1nc(N)nc(-c2cccnc2Nc2ccc(F)c(F)c2)n1 113243216 ACTACCHYOLXHKZ-UHFFFAOYSA-N 314.299 2.846 0 1 DFAF OC[C@H](CC=Cc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 2356538530 HPWAVLBKHKUIQJ-MAUKXSAKSA-N 300.354 2.843 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 118917902 UXTGTYSFGWRVQF-JGRZZSDMSA-N 308.462 2.722 0 1 DFAF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)OC[C@H](O)CO 139589351 ULSLQASWGCDIGX-FSZRXZPDSA-N 310.434 2.682 0 1 DFAF CCNC(=N)c1ccc(N2CCN(c3ccccc3)CC2)cc1 73273981 UMGWWHOZSMJVGX-UHFFFAOYSA-N 308.429 2.948 0 1 DFAF C[C@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4CO)[C@@H](O)C[C@@H]12 238778731 ISPRHUJIKNEKQV-ZCPFRKCISA-N 320.473 2.891 0 1 DFAF O=C1C[C@@H]2O[C@H]3[C@H](c4ccccc4)c4ccccc4CO[C@H]3[C@@H]2O1 96933061 QCAVTTYSHUKHBB-VRCPBSEVSA-N 322.360 2.800 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1 586950865 ONJBOOKNDCZMNW-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(C)nc1N)CC2=O 587472755 MGTTUMQTQZJERO-OAHLLOKOSA-N 313.357 2.732 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc[nH]2)N1 587789172 CMTKISQNZAUMEQ-KRTXAFLBSA-N 310.170 2.935 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@@H]3c3cccc(F)c3F)nc-2c(Cl)[nH]1 587151764 ILNVMLLOPLFENG-RQJHMYQMSA-N 321.718 2.920 0 1 DFAF COC[C@H](C)OC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521184 DGRQOHZLRHSARS-GXTWGEPZSA-N 304.386 2.951 0 1 DFAF COc1cc(C)ccc1-c1nc2c(S)nc(S)nc2[nH]1 587926393 YOBAOGNIHMJPDL-UHFFFAOYSA-N 304.400 2.914 0 1 DFAF CN(C)c1ccnc2sc3c(=O)n(C4CCC4)cnc3c12 13676118 FDZNYNFSJCNPJW-UHFFFAOYSA-N 300.387 2.797 0 1 DFAF CC1(C)CCC[C@]2(C)[C@@H](C(=O)C[PH](O)(O)O)[C@H]3CC[C@@H]2[C@H]31 169719988 FFNLTZUBTRHSOJ-PFPHFSHZSA-N 316.378 2.516 0 1 DFAF O=S1(=O)COc2cc(-c3cncc4ccccc34)ccc2N1 165874570 NYHVOAGVMHDDOA-UHFFFAOYSA-N 312.350 2.993 0 1 DFAF O=C1CS[C@@H](c2ccccn2)N1Cc1cn2ccccc2n1 3253291 QWROAVUJKDEXBU-INIZCTEOSA-N 310.382 2.504 0 3 DFAF COC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1 4237927 GOFLFBGEQBOHGF-UHFFFAOYSA-N 309.435 2.588 0 1 DFAF CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@@H]2CC[C@@H]1C2 101596133 LPYMOKHINZPBSQ-JMSVASOKSA-N 323.400 2.910 0 1 DFAF O=S1(=O)N=C(O)c2ccccc2N1Cc1ccc(Cl)cc1 27748070 CLPIWODOQQJNGE-UHFFFAOYSA-N 322.773 2.910 0 1 DFAF CCC(=O)N(c1ccc(C(=O)OC)cc1)[C@H]1CCC[C@H]1N(C)C 28237869 INYWHQRSGYPPOR-CVEARBPZSA-N 318.417 2.699 0 1 DFAF O=C(N[C@H]1CCC[C@@H](C(=O)O)C1)NC12CC3CC(CC(C3)C1)C2 84688656 PIVDWDMPMOINEH-NJVMCNKBSA-N 320.433 2.898 0 1 DFAF C=CC(=O)Nc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1 149676083 VLYKSGQVQJLMOZ-UHFFFAOYSA-N 322.372 2.781 0 1 DFAF CCNC(=O)Nc1ccc2ncc(-c3cccc(O)c3)nc2n1 149347559 NPDDZRHJDIJGFY-UHFFFAOYSA-N 309.329 2.539 0 1 DFAF COC1=C(O)C=C[C@@H](CCC(=O)NCCc2ccc(O)cc2)C1 238741802 SLTBLHSJIHGSQW-AWEZNQCLSA-N 317.385 2.823 0 1 DFAF CC(C)NC1=N[S@@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 253635202 CYJLRANDSKDHDP-LJQANCHMSA-N 319.217 2.793 0 1 DFAF Cc1cc(N[C@@H]2CCCNC2)n2nc(-c3ccccc3)cc2n1 621471755 KPFPMMBLGVEBAG-OAHLLOKOSA-N 307.401 2.869 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc12 586885499 BQSXCWQYWZDFDD-QFYYESIMSA-N 310.382 2.719 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Br)nc2[nH]1 587963324 MWUYSZFHAUUWDY-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF Nc1ccc(/C=C\c2nc3c(S)nc(S)nc3[nH]2)cc1 587251353 DUMORLRNIIBUCX-UTCJRWHESA-N 301.400 2.683 0 1 DFAF COc1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2n1 587035515 REQKBYCUWNOIAW-LLVKDONJSA-N 301.371 2.885 0 1 DFAF CCc1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586929447 CXHAOQFMWFHFNH-UHFFFAOYSA-N 315.398 2.581 0 1 DFAF Oc1nc(S)nc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587085048 XIWYXVOEEDVGFS-UHFFFAOYSA-N 314.157 2.716 0 1 DFAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2C1=O 957820248 SNEWRRBBMPXOCB-PBHICJAKSA-N 324.332 2.873 0 1 DFAF CN1C(=O)[C@H](c2ncc(C#Cc3ccccc3)cn2)CC1(C)C 204405919 CWYCCPKXLXAXHU-INIZCTEOSA-N 305.381 2.601 0 1 DFAF Cc1ccncc1-c1ncnc2c1cnn2CCN1CCCCC1 207162400 VLRBZWLCNICSAL-UHFFFAOYSA-N 322.416 2.683 0 1 DFAF COc1cc(Nc2nccc3c[nH]nc23)cc(OC)c1OC 1772588734 IJZWIQQCYURDLD-UHFFFAOYSA-N 300.318 2.727 0 1 DFAF O=C(OCc1cn(Cc2ccc(Cl)cc2)nn1)N1CCCC1 203463240 CTVBKJFSCHKJPB-UHFFFAOYSA-N 320.780 2.712 0 3 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H]4[C@@](C)(CC[C@@]4(C)CO)C[C@]132 2356323541 CKUSNMUHQVDMMP-PIMHNNBISA-N 322.489 2.969 0 1 DFAF Cn1cc(CC[C@H]2CC[C@@H]3C[C@H](c4ccccc4)NC(=N)N23)cn1 103262131 GOFIHAZCXFDGNR-RCCFBDPRSA-N 323.444 2.855 0 1 DFAF C=C(Br)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1 28530446 YNNMLKLJHWASMH-UHFFFAOYSA-N 309.119 2.713 0 1 DFAF COc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1 53313678 XCFNEDPZPQJNFS-UHFFFAOYSA-N 323.352 2.925 0 1 DFAF CNc1ncnc2c1ncn2Cc1ccccc1C(F)(F)F 25968775 UCJHQBWJPDDNIS-UHFFFAOYSA-N 307.279 2.935 0 1 DFAF Cc1ccc(-c2nc3cnccn3c2CN2CCOCC2)cc1 64446740 LDOIVSAGFSVNIQ-UHFFFAOYSA-N 308.385 2.537 0 1 DFAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NC1CCCCC1 2356303440 VFAMIESRMMZFDG-LLVKDONJSA-N 315.373 2.852 0 1 DFAF O=[n+]1cc(-c2ccc(Br)cc2)n(O)c2c1CCC2 103677657 RTPWWBUQUHZLLS-UHFFFAOYSA-N 308.155 2.558 0 3 DFAF COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1 28770345 IDBBDQXTEVOOKW-UHFFFAOYSA-N 322.412 2.894 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@H]1CC[C@H]2O 2356574586 FRGRUUXTFQKZFS-XXBBHDFVSA-N 306.446 2.930 0 1 DFAF CNCCN1CCOc2ccc(NC(=N)c3cccs3)cc21 113972671 NJZGBYNRVNNPQI-UHFFFAOYSA-N 316.430 2.604 0 1 DFAF CC1(C)Oc2c(C=O)cc3c([nH]c4cc(O)ccc43)c2C[C@@H]1O 13399217 WTDDDTFFPLONHZ-HNNXBMFYSA-N 311.337 2.914 0 1 DFAF biogenic CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2ccc(Cl)cc2)C1=O 40646311 ZCODZCCHEGPLFA-GFCCVEGCSA-N 321.809 2.822 0 1 DFAF CC(C)(NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1 40919134 GZKVRDGDEALMRH-UHFFFAOYSA-N 322.412 2.729 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 85589772 GUGSXATYPSGVAY-ZOCZZNGCSA-N 306.446 2.642 0 1 DFAF endogenous,in-man CCC[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)CC 49036527 LOFVHDSPKRGLMF-BXUZGUMPSA-N 312.435 2.735 0 1 DFAF COc1cc2c3c(c1OC)[C@]1(C=C[C@@H](O)CC1)C[C@H]3N(C)CC2 95910236 NOMYLKFWQVBRFB-LPMFXHHGSA-N 315.413 2.585 0 1 DFAF biogenic,in-vitro Nc1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1CC(=O)O 587249871 OTJZZQNYGDJBPG-UHFFFAOYSA-N 303.268 2.717 0 1 DFAF CCOC(=O)C(C)(C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444513 ZYDJZXGIWORGDU-XIKOKIGWSA-N 318.369 2.791 0 1 DFAF Cc1cccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12 586937262 XIYTXOYJDNDNNS-UHFFFAOYSA-N 318.402 2.553 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@H](C)c3ccc(N(C)C)cc3)nc12 587196412 UYKZWNLSWZSQNB-LLVKDONJSA-N 324.384 2.962 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncn4ccccc14)[C@@H](C2)C3=O 587436408 PZYILEGOYCHKPN-SGTLLEGYSA-N 306.321 2.832 0 1 DFAF CCCCNS(=O)(=O)c1ccc2nc(CC3CC3)[nH]c2c1 587963704 QRGRRVIMVUHBBJ-UHFFFAOYSA-N 307.419 2.594 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc(OC)c1N)[C@@H](C2)C3=O 587433031 OUTLAMTZYZOZBB-KPZWWZAWSA-N 311.337 2.775 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](/C(=C\N(C)C)OC)CC2=O 587469236 LPMFISWBZHCSEG-VGVSSDJJSA-N 305.374 2.728 0 1 DFAF COc1cccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1C 962928768 SPOWKGURERUTHV-IBGZPJMESA-N 324.424 2.941 0 1 DFAF CCOC(=O)[C@H](C[C@]1(C)NCCc2cccc(Cl)c21)C(C)=O 963390390 IXNPGRNWDOLQAM-DYVFJYSZSA-N 323.820 2.859 0 1 DFAF O=S(=O)(Nc1cccc2c1CCC[C@@H]2c1c[nH]cn1)C1CC1 13580160 UVQRVHVFXJDEEN-AWEZNQCLSA-N 317.414 2.782 0 1 DFAF O[C@]1(c2cccc(C(F)(F)F)c2)CN2CCCC[C@@H]2CO1 169315920 DYPHPQUNUNNBBL-ZIAGYGMSSA-N 301.308 2.735 0 1 DFAF CCOC(=O)c1conc1-c1cc(OC)c(OC)c(OC)c1 438498 MPRAJWFLMZKUKZ-UHFFFAOYSA-N 307.302 2.544 0 1 DFAF CC[C@H]1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 538948 RPCWQHGQLNTJFW-HOTGVXAUSA-N 318.417 2.745 0 3 DFAF COC(=O)c1ccc([C@H]2C3=C(O)CCCC3=Nc3ncnn32)cc1 103539531 LXSRVIOGFKGIMK-HNNXBMFYSA-N 324.340 2.736 0 1 DFAF CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21 64503750 CNWAVQYSQHXMCH-UHFFFAOYSA-N 317.299 2.747 0 1 DFAF O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3ccccc3)CCN12 61959033 LKSVMUKJOHHZKT-FGTMMUONSA-N 308.381 2.819 0 3 DFAF CN(C)C(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 27998515 KGFFGKHLGQEKJR-UHFFFAOYSA-N 308.341 2.887 0 1 DFAF CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cncs1 49552071 NCNQLCATACLVBU-AWEZNQCLSA-N 323.381 2.973 0 1 DFAF COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3 45496939 LJECJUBXWWXOGP-UHFFFAOYSA-N 302.326 2.648 0 1 DFAF c1ccc([C@@H](Oc2cccc3c2OCC3)[C@@H]2CNCCO2)cc1 87723744 JTCQOAITNDJYSA-PKOBYXMFSA-N 311.381 2.730 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3oc(N)nc3c1)O2 587391029 RJPNDEMEXVPDGA-HNNXBMFYSA-N 309.325 3.007 0 1 DFAF CCOC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]1 587396427 KUTQSIOAMCQHHZ-HNNXBMFYSA-N 314.341 2.789 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cccc(CO)n1)CC2=O 587484846 GPCVJGDCXWERCO-KRWDZBQOSA-N 313.353 2.939 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@H](O)C2)N1 587832969 LOGFMEBCRMLBGS-YACGNSKGSA-N 312.182 2.639 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc4ccccc4c3O)nc2n1 587561962 YQVQLSCXAWKODE-UHFFFAOYSA-N 305.293 2.962 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]nc3ncc(F)cc13)O2 587386235 IVQUDTPZNJMAFW-ZDUSSCGKSA-N 312.304 2.694 0 1 DFAF C=CC(=O)Nc1ccc(-c2nc3cnc(C(=O)OC)cc3[nH]2)cc1 587244727 SJGQFXNGCXCFDK-UHFFFAOYSA-N 322.324 2.536 0 1 DFAF Cc1ccnc2c1CCN[C@]2(C)c1cnc2[nH]cnc(Cl)c1-2 963073483 QEJRAYNNKRHZHS-MRXNPFEDSA-N 313.792 2.676 0 1 DFAF COc1ccc2c3nn(-c4ccccc4OC)c(=O)c-3c[nH]c2c1 1772611853 NYNKYUIQVVIZFN-UHFFFAOYSA-N 321.336 2.836 0 1 DFAF Nc1nc(N)c2nc(C3c4ccccc4-c4ccccc43)[nH]c2n1 13765334 RCCHYDIYHWKCTL-UHFFFAOYSA-N 314.352 2.678 0 1 DFAF CN(C)CCN1C(=O)[C@@H](Cc2ccccc2)Oc2ccccc21 169324454 YUZVRKZAGPJIGQ-GOSISDBHSA-N 310.397 2.585 0 1 DFAF COc1ccc(C2=NC[C@@H](C)n3c2c2ccccc2[n+]3[O-])cc1 206061268 MZDPGDPIIQJILD-GFCCVEGCSA-N 307.353 2.695 0 3 DFAF CCOC(=O)CCN1N=C(c2ccc(CC)cc2)CCC1=O 257877 HVPKDIJODUTRRI-UHFFFAOYSA-N 302.374 2.529 0 1 DFAF CC(=O)OC[C@@H]1O[C@@H](c2cc(C)cc(C)c2)C=C[C@@H]1OC(C)=O 7992545 ABCNEBFBABLZQF-SQNIBIBYSA-N 318.369 2.794 0 1 DFAF NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC2CC2)c1N 103252501 GMRJGZZXICFMIU-UHFFFAOYSA-N 306.369 2.794 0 1 DFAF COc1cc(CNC(C)(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 118733811 ICGXYOIOJQBSDE-UHFFFAOYSA-N 315.417 2.783 0 1 DFAF N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1 66074499 AXNVOZYZWQKYNZ-MRXNPFEDSA-N 318.371 2.541 0 1 DFAF Nc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccn1 29126441 DGOKEYPRKPBMHX-UHFFFAOYSA-N 307.313 2.563 0 1 DFAF CSc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27887905 TYTMNDRSIVDTAE-UHFFFAOYSA-N 300.387 2.891 0 1 DFAF CC(=O)CC(=O)N1C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 2356745245 NHXKXNQOTMRWNZ-CXAGYDPISA-N 324.380 2.550 0 1 DFAF N[C@H](Cc1ccccc1)[P@@](=O)(O)[C@H](O)CCc1ccccc1 36332052 TUGOEDNATBNTQN-IRXDYDNUSA-N 319.341 2.736 0 1 DFAF COc1ccccc1-n1c(O)cc(=O)nc1SCC(C)C 1911576944 IRGRZBYEIHXSFV-UHFFFAOYSA-N 306.387 2.695 0 1 DFAF O=C(COc1ccccc1)N(Cc1ccccc1)C[C@H]1CCCN1 40952330 FIVDLBFMOSKMTN-GOSISDBHSA-N 324.424 2.846 0 1 DFAF OC1([C@H](CN2CCNCC2)c2cccc(F)c2)CCCCC1 40895295 PIBZTCVMCNNFRR-QGZVFWFLSA-N 306.425 2.510 0 1 DFAF in-vitro COc1ccc(C(=N)N)cc1-c1cc2cc(C(=N)N)ccc2o1 40828048 GWPHCNREPHVRGA-UHFFFAOYSA-N 308.341 2.677 0 1 DFAF O=c1[nH]nc(-c2ccc3[nH]cc(-c4cncc(C5CC5)n4)c3c2)o1 145397833 ICHMDGWTFDJDKG-UHFFFAOYSA-N 319.324 2.846 0 1 DFAF CCCCOc1cccc(CCNCC(=O)N(CC)CC)c1 143628194 YRUDJGIBRALGGB-UHFFFAOYSA-N 306.450 2.866 0 1 DFAF NC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 587244169 XTOVHONSXQDNIY-UHFFFAOYSA-N 324.340 2.882 0 1 DFAF COC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)oc1C 587403882 MFTWWAKFMWKZRG-OAHLLOKOSA-N 315.325 2.972 0 1 DFAF OCC12CCC(c3nc4c(S)nc(S)nc4[nH]3)(CC1)CC2 586899085 MKLBGTNGGRTGJE-UHFFFAOYSA-N 322.459 2.515 0 1 DFAF c1coc(-c2nc(Nc3cncnc3)ncc2-c2ccncn2)c1 14210039 MIWVUJKIMLESNF-UHFFFAOYSA-N 317.312 2.727 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@@H](O)CNC(C)C)on1 29233105 OMVZQQKRTMGAPQ-FDMDGMSGSA-N 316.401 2.891 0 1 DFAF COc1cccc([C@H]2SCC(=O)N2CCN2CCCCC2)c1 33529697 YFZOTHMHFONNAU-QGZVFWFLSA-N 320.458 2.755 0 1 DFAF COc1cc(C(=N)N)ccc1-c1cc2cc(C(=N)N)ccc2o1 40420614 KLBOXMAEINRAGI-UHFFFAOYSA-N 308.341 2.677 0 1 DFAF CO[C@H]1C=C[C@H]2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 85908483 PMBXAKHNZRLXJE-DOXZYTNZSA-N 313.397 2.854 0 1 DFAF Fc1ccc([C@H]2[C@H](c3ccncc3)N[C@H]3SCCN23)cc1 45253532 XGMVHNIBSBJMQP-HRCADAONSA-N 301.390 2.939 0 1 DFAF COc1ccc(C(C)=O)cc1-n1cnc2c(Cl)nc(C)nc21 45284912 SSEVSNKRSYUWMZ-UHFFFAOYSA-N 316.748 2.989 0 1 DFAF CN(Cc1nc2cccc(CN)c2[nH]1)[C@H]1CCCc2cccnc21 45245290 OMLVBIDJWAJDIM-INIZCTEOSA-N 321.428 2.926 0 1 DFAF COc1cc(-c2cc(=O)c3c(O)cccc3o2)cc2c1OCO2 238770525 UNVNINGEYIZSSP-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 254045186 FHVHGYDNLNQVRZ-SODBBKGISA-N 308.462 2.722 0 3 DFAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587169430 VYSZJWGDWCATNI-SNVBAGLBSA-N 324.319 2.818 0 1 DFAF CN(C)CCOc1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177130 QTHMIQUUTIXXRS-UHFFFAOYSA-N 300.337 2.704 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1F 587137241 VRQOZQWBDFBGOZ-UHFFFAOYSA-N 319.246 2.811 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(C)cc41)[C@@H](C2)C3=O 587439973 MXZLPCXKFQBAFA-ORAYPTAESA-N 321.332 2.599 0 1 DFAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(O)nc(S)nc3[nH]2)n1 587079369 JFXDCXUTXXDHLC-YFKPBYRVSA-N 324.797 2.835 0 1 DFAF Oc1nccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587164886 DYTIBCSGKZGLIF-UHFFFAOYSA-N 309.304 2.714 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586903933 RDQAPSFCEMGZJQ-RHSMWYFYSA-N 321.380 2.834 0 1 DFAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)cnn1-c1ccccc1 587557294 IESDAAJVNYNMQM-UHFFFAOYSA-N 319.324 2.597 0 1 DFAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N)[C@@H]2O 142035905 OCRXZIYYTIEWSH-QKDSSNGWSA-N 301.430 2.849 0 1 DFAF CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1 13523778 KDSSRYODOUSZPU-UHFFFAOYSA-N 301.394 2.514 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)[C@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2 13674183 JKNJQLJNXNWQFK-FDBFDOPYSA-N 320.429 2.865 0 1 DFAF Cc1cccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)c1 4117998 JCGNCBGYDGBXJB-UHFFFAOYSA-N 314.366 2.831 0 3 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 61946732 RFMKWBMPDNCUNR-KHJCTFHVSA-N 306.446 2.930 0 3 DFAF O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(O)c(Cl)c1 27712900 BIZDAIRFZMPKEW-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF in-vivo O=c1[nH]c2cc(CNCC(F)(F)F)ccc2c2c1CCCN2 118734034 FZZPQKFBTITFTQ-UHFFFAOYSA-N 311.307 2.538 0 1 DFAF CC(=O)C[C@@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]2C)C(=O)O1 2356455583 ZBNCCHSTFXTEQU-BWUSGFMJSA-N 306.402 2.951 0 1 DFAF O=C([C@@H]1CC=CCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26181728 SOMUZHHFWKCPIF-SJLPKXTDSA-N 324.424 2.701 0 1 DFAF NCCc1cc(NCc2cc(C(F)(F)F)ccc2F)ncn1 39515794 MAHDSODDDBITJD-UHFFFAOYSA-N 314.286 2.748 0 1 DFAF CCOC(=O)/C=C/c1oc2ccc(O)cc2c1C(=O)OCC 40918108 XMAAFMCKPBGOGS-BQYQJAHWSA-N 304.298 2.891 0 1 DFAF CCOC(=O)C1=C(C)[C@H]2CC[C@]1(COc1ccc(OC)cc1)O2 49792639 GHIDNQSBPHUJID-CRAIPNDOSA-N 318.369 2.885 0 1 DFAF O=C(c1coc(-c2ccc3ccccc3c2)n1)N1CCCNCC1 82086355 LKWRRGZHTVWKCE-UHFFFAOYSA-N 321.380 2.930 0 1 DFAF COc1ccc2c(c1CCO)O[C@H](c1ccc(O)cc1O)CC2 199443414 BJVDGVPUXJNXHR-KRWDZBQOSA-N 316.353 2.708 0 1 DFAF O=C1NN=C([C@H]2CCc3nc(-c4ccccc4)oc3C2)[C@H]2C[C@@H]12 139397221 SESDLRSMCXMCKI-RWMBFGLXSA-N 307.353 2.568 0 1 DFAF N=C1N=C(O)/C(=C\c2c[nH]c3cccc(Br)c23)N1 96937895 ZSENANRQFIMKNZ-RUDMXATFSA-N 305.135 2.766 0 1 DFAF C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@H]2CO 238771418 PXFBZOLANLWPMH-LEUIQIOWSA-N 324.424 2.782 0 1 DFAF O=C(Nc1ncccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O 95575131 CPRLLUZKCILMHU-CYBMUJFWSA-N 323.356 2.801 0 1 DFAF O=C(c1ccc[nH]1)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F 96938690 NZTJIRFKYUWGMF-TVQRCGJNSA-N 315.295 2.658 0 1 DFAF C[C@@H]1C[C@H]2OC(=O)C3=C2[C@]2(CCC3)C(=O)O[C@H](c3ccoc3)[C@@H]12 238740311 RQHJBHPBFPNKQY-GESXYEBJSA-N 314.337 2.926 0 1 DFAF C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 257492753 NICDFCNOCPZHTJ-GJWDPZFISA-N 308.462 2.867 0 1 DFAF endogenous,in-man CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1 473119741 MHPLRNLCNXCONX-UHFFFAOYSA-N 322.412 2.884 0 1 DFAF OCc1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1 586895447 HPUHDWUMZNTDSR-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CC(=O)NC1(c2nc3cc4c(cc3[nH]2)OCO4)CCC(C)CC1 587234476 NCMZFDCBOJTCKA-UHFFFAOYSA-N 315.373 2.833 0 1 DFAF N[C@H](Cc1nc2cnccc2[nH]1)c1ccc(Br)cc1 586996477 GJMKIKFGAGSFMQ-LLVKDONJSA-N 317.190 2.963 0 1 DFAF COC(=O)c1ccnc2[nH]c(/C=C\c3ccccc3C(=O)O)nc12 586881242 VBSOROMYWZXSKS-SREVYHEPSA-N 323.308 2.613 0 1 DFAF Cn1cncc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573987 AARIFTUWHPDCRI-CRAIPNDOSA-N 322.320 2.829 0 1 DFAF COCCc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587414760 VMZUQLPXLDVXIV-ZDUSSCGKSA-N 318.398 2.929 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nn(C)cc1Cl)[C@@H](C2)C3=O 587422594 QWLXQJYFJIHRFZ-BJOHPYRUSA-N 304.733 2.571 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cncc(Br)c2[nH]1 587963587 OVHNNUWCWFWGDZ-YUMQZZPRSA-N 308.179 2.878 0 1 DFAF Cc1nn(C)cc1-c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587649912 DWQOEXDPISQDNS-UHFFFAOYSA-N 303.387 2.589 0 1 DFAF COC(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1OC 587089530 UFPBHDZSLXMIDE-UHFFFAOYSA-N 306.215 2.715 0 1 DFAF CN(C)C(=O)Cc1nc2cccc(OCc3ccccc3)c2[nH]1 587197402 ODHXDANNVKAANL-UHFFFAOYSA-N 309.369 2.773 0 1 DFAF NC(=O)c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1 587091741 IDFYHJLAVHGZCO-UHFFFAOYSA-N 324.262 2.812 0 1 DFAF NC(=O)c1c(F)ccc(OCCC(=O)c2ccccc2)c1F 1772628996 VEBWOFAQZNIFMR-UHFFFAOYSA-N 305.280 2.716 0 1 DFAF Cn1ccc2cc(-c3ccc([C@@]4(C)CCNC4=O)c(O)n3)ccc21 584621994 KCJVCZQOVNFXDJ-LJQANCHMSA-N 321.380 2.724 0 1 DFAF Cc1c(C)c2ccc(OC[C@H](O)COC(C)C)c(C)c2oc1=O 1642836 QQIWFPNIFSWKLZ-CQSZACIVSA-N 320.385 2.883 0 1 DFAF C[C@H](NC(=O)C1CC1)c1c(-c2ccc(F)cc2)noc1C(=O)O 2356367246 YZOPIIFYBXVCKL-QMMMGPOBSA-N 318.304 2.766 0 1 DFAF N[C@H]1CC[C@@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1 101362728 WHXKGHDWNQPZNP-HOMQSWHASA-N 319.792 2.638 0 1 DFAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCNCC2)cc1 103245412 FJIFOSMSAXSGOC-IZZDOVSWSA-N 307.397 2.748 0 1 DFAF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc3c(cc12)OCO3 118565998 UOGLDOQSXQJLFR-UHFFFAOYSA-N 322.276 2.635 0 1 DFAF CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O 39243757 CFQXIHFCXPHIBJ-UHFFFAOYSA-N 312.247 2.632 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@@H]3C[C@@H]1[C@H](O)[C@H](C3)C2 195381990 KOZSZPHYRMXVGE-CYKCAPDVSA-N 304.361 2.965 0 1 DFAF CCC/C(=C/c1ccccc1OC[C@H](O)CNC(C)C)CO 40466725 BHKMQOUEAZCGNV-XBNGYDHASA-N 307.434 2.600 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC(=O)[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 98090685 PBLALJOWRGPTAX-HVLVZVOESA-N 306.446 2.930 0 3 DFAF COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1 146997278 OLECWEKBGCLHBS-CYBMUJFWSA-N 319.357 2.759 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C=O)cc(C=O)c1)O2 587403979 BUCXNDJMMDSVCL-KRWDZBQOSA-N 309.321 2.909 0 1 DFAF N[C@H](Cc1cscn1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587027549 FSWLBMKGJLSHCB-SSDOTTSWSA-N 314.201 2.964 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(CO)n1)CC2=O 587484849 GPCVJGDCXWERCO-QGZVFWFLSA-N 313.353 2.939 0 1 DFAF Cc1cc2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2cc1C 586931349 RNMOPXGSDDCNQG-UHFFFAOYSA-N 319.386 2.690 0 1 DFAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cnncc3[nH]2)s1 587023148 LIWGMBYOPKXCOY-UHFFFAOYSA-N 318.362 2.823 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccsc1Cc1ccc(F)cc1 13674037 YFURZIWISOWUPY-UHFFFAOYSA-N 306.314 2.705 0 1 DFAF COc1ccc([C@H](O)[C@H]2NC=Cc3cc4c(cc32)OCO4)cc1 14589430 WGVFEYQMUJAWIJ-ROUUACIJSA-N 311.337 2.773 0 1 DFAF biogenic,in-vitro COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(F)cc1 169314012 UQARHYGLZSIVTP-IXRMJJIHSA-N 301.361 2.865 0 1 DFAF CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21 211668 UQARCGXBFYJUNH-UHFFFAOYSA-N 322.368 2.762 0 3 DFAF COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1OC 1633400 JTTUHPAUYMZFGM-UHFFFAOYSA-N 310.357 2.841 0 1 DFAF Cc1c2c(nc3c(C(=O)NCc4ccccc4)cnn13)CCCC2 3035452 WXPQRCHYPDJYAQ-UHFFFAOYSA-N 320.396 2.847 0 1 DFAF NC(=O)Nc1cccc2c1C(=O)c1c(-c3cccs3)n[nH]c1-2 3814477 WOMVSEOJXACDOY-UHFFFAOYSA-N 310.338 2.840 0 1 DFAF CC(=O)Nc1nc(C)c(-c2nc(CC(F)(F)F)no2)s1 103255018 GWAMSYUFLVLMDZ-UHFFFAOYSA-N 306.269 2.565 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccccc1F 103207774 RSIUAFMQYIXDQR-SECBINFHSA-N 306.226 2.580 0 1 DFAF c1cc(NCC2CCNCC2)nc(-c2cnc3ccccn23)c1 29043946 DLQRODOYXJQAKX-UHFFFAOYSA-N 307.401 2.808 0 1 DFAF CCNC(=O)[C@@]1(C)CCCN(CCOc2ccc(Cl)cc2)C1 61898101 DMFPGCWXVLCDHD-KRWDZBQOSA-N 324.852 2.957 0 3 DFAF O=C(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccc2ccccc2c1 28640347 ZABSKJJIIMXFOB-OALUTQOASA-N 321.376 2.664 0 1 DFAF Cc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1 27618088 DXXAMLRNVYAQBG-UHFFFAOYSA-N 306.454 2.997 0 1 DFAF O=C(O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl 78239440 VTPBVQBFUCACMY-UHFFFAOYSA-N 323.707 2.921 0 1 DFAF c1ccc(N2CCN(Cc3coc(-c4ccco4)n3)CC2)nc1 72186574 WGWPEZJWNNFLNB-UHFFFAOYSA-N 310.357 2.652 0 1 DFAF COC(=O)c1cc2c(c(OC)c1-c1ccccc1C=O)OCO2 40918118 LFFGFPIYJUTALE-UHFFFAOYSA-N 314.293 2.690 0 1 DFAF OC1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1 95920914 DPTBYUQHDCZBPL-UHFFFAOYSA-N 309.373 2.531 0 1 DFAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@H]3CCCC[C@H]31)O2 587402271 WPLJTEHMPGZDNU-XUWXXGDYSA-N 300.402 2.833 0 1 DFAF COc1cc2c3c(c1)OC1(CCC(CC(=O)O)CC1)[C@@H](C2)C3=O 587448848 GYTWJJHSBPIGEO-GHIVCGBISA-N 316.353 2.846 0 1 DFAF COc1cc2c3c(c1)O[C@](c1ncc[nH]1)(c1ccco1)[C@@H](C2)C3=O 587440066 ZAZDMHICGHFFED-SGTLLEGYSA-N 322.320 2.703 0 1 DFAF Cc1ccc([C@H](C)[C@H](O)c2nc3cccc(C(N)=O)c3[nH]2)cc1 586884903 BHGPCVNPURPRRO-ZBEGNZNMSA-N 309.369 2.807 0 1 DFAF Oc1nc2cc3nc([C@@H]4COc5ccccc5O4)[nH]c3cc2[nH]1 586917223 APSRYHKBEZCLQU-AWEZNQCLSA-N 308.297 2.657 0 1 DFAF NC1CC(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)C1 587255400 MYUZJAYFJCLOCK-UHFFFAOYSA-N 320.265 2.892 0 1 DFAF CCn1cc([C@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cn1 963602638 AHHSWXBJGYNRLQ-SGTLLEGYSA-N 315.417 2.718 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@H]2c1n[nH]c2ccc(F)cc12 963130604 KWUGQVYYWCQYDM-HNNXBMFYSA-N 311.316 2.635 0 1 DFAF Cc1ccc(NCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)nc1 1772631068 JMRUKCASXIHSIX-UHFFFAOYSA-N 323.352 2.855 0 1 DFAF CC1=C/C(=C/CCCN2CCCC[C@]23C=C(C)C(=O)O3)OC1=O 14636756 IMWDTVAWMRQOGN-GQJZTYNYSA-N 317.385 2.839 0 1 DFAF endogenous,in-man C[C@@H]1C/C=C/CC/C=C\[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169298542 DRIZFYXNZQASTN-QNIRYJOVSA-N 318.369 2.843 0 1 DFAF O[C@H](C[C@@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1 1857589016 YGACXVRLDHEXKY-DJZPMSPPSA-N 316.376 2.894 0 1 DFAF O=C(c1csc2c1CCCCC2)N1CCC2(CC1)OCCO2 4101121 UVBRTKUHYRWTFQ-UHFFFAOYSA-N 321.442 2.996 0 3 DFAF c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1 4239212 QNQZGEQPXVSUOZ-UHFFFAOYSA-N 306.325 2.879 0 3 DFAF CN(C(=O)[C@@H](N)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 6010183 WTLHJSNHSYNTKJ-BZSNNMDCSA-N 315.461 2.552 0 1 DFAF CONc1ncnc2c1n(C/C=C(\C)CCC=C(C)C)c[n+]2C 28816415 XZXBURBDWXMMMC-NTEUORMPSA-N 316.429 2.922 0 1 DFAF CC(=O)OC[C@H](C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1 2356563084 PJJCJBILGRTDCO-PXAZEXFGSA-N 308.374 2.962 0 1 DFAF NC(=O)CNCCc1ccc(OCc2cccc(Cl)c2)cc1 27656200 VEVYNOXFQVRBQI-UHFFFAOYSA-N 318.804 2.536 0 1 DFAF COC(=O)N1CCOc2cc(COc3ccccc3)cnc21 66077433 CVFJZQMCHKSCEI-UHFFFAOYSA-N 300.314 2.626 0 1 DFAF Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2 14761150 UJGWWLIHIJYSGZ-ZDUSSCGKSA-N 302.282 2.524 0 1 DFAF biogenic C[C@@H]1O[C@H](O)C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]21 14415640 RXNUWTKSTOHKNN-NTOVBZBDSA-N 312.413 2.830 0 1 DFAF biogenic CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(Cl)ccc21 40564422 PCNFHHDAAMUYEE-CQSZACIVSA-N 314.772 2.658 0 1 DFAF CCc1nc(C(=O)NCc2cccc(OC)c2OC)cs1 82088142 NDUVVVIUFQSBLB-UHFFFAOYSA-N 306.387 2.653 0 1 DFAF COC(=O)CCCN1C(=O)c2ccccc2N[C@H]1c1ccco1 473133758 DDJFFSYVOLFJRE-MRXNPFEDSA-N 314.341 2.799 0 1 DFAF Cc1cc(NC2CC3(CCN(Cc4cscn4)C3)C2)ncn1 299850721 JMNXSKDBTZXLSI-UHFFFAOYSA-N 315.446 2.708 0 1 DFAF COc1cncc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c12 587163521 LOHDOWPICVCARL-OAHLLOKOSA-N 300.337 2.757 0 1 DFAF CCCC(=O)O[C@@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438716 HKQLNZZTUYCTPF-CRPGXEFLSA-N 318.369 2.933 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cn3c(n1)CCCC3)O2 587393798 MSMJLZAAJFTZKA-GOSISDBHSA-N 311.385 2.991 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)CC(=O)OC)CC2=O 587484139 YENZWHNFCVJHLV-BONVTDFDSA-N 306.358 2.878 0 1 DFAF C[C@@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)s1 587022604 RQYWRROBIFMSAY-SSDOTTSWSA-N 314.370 2.624 0 1 DFAF COc1ccc2c(c1)CCC=C2Cc1nc2c(O)ncnc2[nH]1 587935928 WHKPCPBLBHBTKF-UHFFFAOYSA-N 308.341 2.639 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2c(Br)cnc(Cl)c2[nH]1 587125078 QMXBYVNQUSYPSM-WVZVXSGGSA-N 307.554 2.732 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCN(C(C)C)C1)[C@@H](C2)C3=O 587441005 CPBIIYBNVUBOGA-KBXCAEBGSA-N 301.386 2.686 0 1 DFAF CC[C@@]1(c2ccc3c(c2)OCCO3)NCCc2c(C)ccnc21 963074703 XUJRHIGEJJXQBF-IBGZPJMESA-N 310.397 2.961 0 1 DFAF N=C(N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1 13809091 AYQFYQSFUHBJIJ-UHFFFAOYSA-N 308.857 2.911 0 1 DFAF FCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 1857539168 GSEMJTPMJBMBRO-KRWDZBQOSA-N 316.380 2.560 0 1 DFAF O=C(Nc1ncnc2nc(-c3cccnc3)[nH]c12)c1ccccc1 58599326 SPNSFKCFMANKRH-UHFFFAOYSA-N 316.324 2.667 0 1 DFAF Cc1ccc([S@](N)(=O)=NC(=O)Nc2ccc(O)cc2)cc1 25980517 XBLODUCVMKJZJN-OAQYLSRUSA-N 305.359 2.633 0 1 DFAF CCN1CCC[C@@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 20575406 ICWDWHAIZVWIDH-OAHLLOKOSA-N 322.412 2.930 0 1 DFAF COc1cc2c(c3c1C=C[C@@H]([C@@H](C)CCC(=O)O)O3)C(=O)OC2 2356484610 BCCLPBUIGXPEGF-CABZTGNLSA-N 318.325 2.641 0 1 DFAF COC1=CC(=O)O[C@@H](C=CC=CC=CC=C(Cl)C(=O)O)C1 2356569473 MNZFRTMXWSABEV-NSHDSACASA-N 310.733 2.708 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 2356574583 FRGRUUXTFQKZFS-FPDFOYMTSA-N 306.446 2.930 0 1 DFAF COCCN1C(=O)COCc2cc(-c3cccc(O)c3)ccc21 74374917 ZFVMEEGKPSYBNU-UHFFFAOYSA-N 313.353 2.569 0 3 DFAF Cc1ccc(-c2cc(N3CCC[C@@H]3CO)n3nccc3n2)cc1 45367547 CWYFDEYDWUQPLK-OAHLLOKOSA-N 308.385 2.666 0 1 DFAF CC[C@@]12CCCN3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]324 96905605 DUUKAPWRHRHNBO-QRVBRYPASA-N 312.413 2.607 0 1 DFAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2CCc1cccc(Cl)c1 261095441 FGWZQVYETWFODL-SSPZCJPESA-N 313.828 2.643 0 1 DFAF CC(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587249315 GWQYCHIWKKLEGJ-UHFFFAOYSA-N 309.325 2.642 0 1 DFAF N[C@@]1(c2nc3cccc(C(=O)O)c3[nH]2)C[C@@H]1c1ccccc1F 587154626 FEUJHUFNJNMFRQ-DIFFPNOSSA-N 311.316 2.742 0 1 DFAF Cc1cc(Br)c(-c2nc3cnnc(O)c3[nH]2)cc1F 587137635 DCJPBDQSIGXPMM-UHFFFAOYSA-N 323.125 2.936 0 1 DFAF CS(=O)(=O)/C=C/c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586923476 MNLCTQQKEGZHBI-NSCUHMNNSA-N 308.256 2.736 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@@H]4[C@@H]5[C@H]6[C@H]7C[C@@H]5[C@H]1[C@@H]7C[C@H]64)[C@@H](C2)C3=O 587446894 HOGGFSGFIJSKKX-NIYOJMOJSA-N 320.388 2.959 0 1 DFAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1SC 587563348 RMOBEDDTYJOKQL-UHFFFAOYSA-N 315.354 2.834 0 1 DFAF Nc1cccc(-n2c(N3CCCCC3)nc3ccccc3c2=O)c1 1857550306 YNEGXWPTQHDVAT-UHFFFAOYSA-N 320.396 2.958 0 1 DFAF Cc1nnc2sc3c(NC[C@H]4CCCO4)nn(C)c3c2c1C 1857552714 MMBPOBRXOZEYHA-SNVBAGLBSA-N 317.418 2.786 0 1 DFAF C[C@H](C(=O)Nc1cccnc1)[C@@H]1Sc2ccccc2NC1=O 386711 PJBJAPUBMBSHQR-HZMBPMFUSA-N 313.382 2.769 0 3 DFAF CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)C(C)(C)C)C(C)C 1626449 YJKKONRXSNODAR-UHFFFAOYSA-N 315.457 2.985 0 1 DFAF O=Cc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103176239 RCSBOYXDOCPHDG-UHFFFAOYSA-N 304.252 2.739 0 1 DFAF CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1OC 29129662 VXYNDBOWMKXSIO-UHFFFAOYSA-N 320.776 2.959 0 1 DFAF COc1ccc2[nH]c3c(c2c1)[C@@H]1c2cccc(CO)c2[C@]1(O)CC3 26576502 KGGMFKLTIKBKFD-VQTJNVASSA-N 321.376 2.948 0 1 DFAF COc1cccc([C@H](O)c2nc(-c3cnn(C)c3)cs2)c1 61895623 FSUBBGJAARBPLT-AWEZNQCLSA-N 301.371 2.634 0 3 DFAF C[C@H]1[C@@H]2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 28228325 GNMQONOQCCJUIP-VBZWBGKMSA-N 315.413 2.736 0 1 DFAF COc1cc(=O)oc(/C=C/c2ccc3c(c2)OCO3)c1OC 33848470 OCTOUTVGBYMWGI-GQCTYLIASA-N 302.282 2.556 0 1 DFAF CC(=O)SCC1=C[C@@H]2C[C@]3(O)OC(=O)C=C3C(C)(C)[C@@H]2CC1 15222285 AAHLYKZXCCLERI-XNJGSVPQSA-N 322.426 2.820 0 1 DFAF biogenic CC(C)Cn1ncn(-c2nc(-c3ccsc3)cs2)c1=O 73161547 NSDKCCKWFJMMLN-UHFFFAOYSA-N 306.416 2.875 0 1 DFAF COCCn1c(CC(C)(C)C)nc2c(NCC3CC3)ncnc21 82185080 VGLWNULWQTYAOS-UHFFFAOYSA-N 317.437 2.883 0 1 DFAF O=C(N[C@@H]1COc2ncccc21)[C@@H]1Cc2ccc(Cl)cc2C1 144943511 JZRNRYBIEPTAQX-IUODEOHRSA-N 314.772 2.700 0 1 DFAF CO[C@]12C[C@H]3[C@H](OC(C)=O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 523041662 CWJWCSSMECXYLO-CYZPEOQSSA-N 322.401 2.980 0 1 DFAF biogenic COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 587785091 LHYYNGMVFKZYDM-NWDGAFQWSA-N 322.368 2.671 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncn2C)N1 587758804 YGNZAXAPBWSZDR-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF NCC1(c2cccc(-c3ccnc4[nH]ncc34)c2)CCOCC1 141756655 GVHXPJZZHRXUIL-UHFFFAOYSA-N 308.385 2.632 0 1 DFAF CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 13740272 CNOYGCOPXSTHED-JJXSEGSLSA-N 306.837 2.995 0 1 DFAF Cc1[nH]c2sc3c(c2c2ncnc1-2)CCC1(C3)OCCO1 101254490 NDOIPZWYTQDDQU-UHFFFAOYSA-N 301.371 2.664 0 1 DFAF OC[C@@H]1CC[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)O1 27318098 AAKYHYMPGLTQDH-ZFWWWQNUSA-N 316.405 2.846 0 1 DFAF O=C(NCCCCn1cncn1)c1ccc(C(F)(F)F)cc1 27617412 JLUQBUORFFHOLQ-UHFFFAOYSA-N 312.295 2.507 0 1 DFAF C/C=C1/C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1=S 31896523 IIRXUQHJENBOBU-RPHDBTCBSA-N 319.382 2.844 0 1 DFAF CCCC[C@H](O)Cn1cc(CN(C)CCc2ccccc2)nn1 73389754 OUAIDVCTSVYWQG-SFHVURJKSA-N 316.449 2.504 0 1 DFAF COc1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O 45358139 FYAIVZMAMPHELE-UHFFFAOYSA-N 304.371 2.783 0 1 DFAF N#Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O 141819799 LQRJBPROJGOORQ-UHFFFAOYSA-N 307.334 2.888 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@@H](C)c3ccc(N(C)C)cc3)nc12 587196539 UYKZWNLSWZSQNB-NSHDSACASA-N 324.384 2.962 0 1 DFAF Brc1n[nH]c2ccc(-c3nc4cnncc4[nH]3)cc12 587008558 YJSZEAPSKTUVQF-UHFFFAOYSA-N 315.134 2.659 0 1 DFAF CC(=O)N[C@H](Cc1nc2cncc(C)c2[nH]1)c1ccc(C)cc1 587216894 PSZIFRAXUWHTHJ-OAHLLOKOSA-N 308.385 2.995 0 1 DFAF COC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1 587241980 KUOSKBFIHFFYRV-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF COc1cncc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587044196 RPPBDTVPCCALPK-UHFFFAOYSA-N 312.354 2.678 0 1 DFAF CNC(=O)Nc1cc(-c2c(C3CC3)n[nH]c2C)cc2[nH]ncc12 1857750739 TZNMVXJRXFOEQR-UHFFFAOYSA-N 310.361 2.890 0 1 DFAF OCc1ccc(-c2ccc3ncnc(NCc4ncc[nH]4)c3c2)o1 64469074 BKXNPPOYPKYVTA-UHFFFAOYSA-N 321.340 2.717 0 1 DFAF C[C@@]12CCN3CC[C@@H]1[C@]3(O)C[C@@H]1[C@@H]3CC(=O)C[C@@]3(C)CC[C@H]12 2356624700 KSRVEDUZPBTCJV-RMVVIVTNSA-N 303.446 2.822 0 1 DFAF O=C(CC(=O)c1nnc[nH]1)c1ccc(OCc2ccccc2)cc1 96915898 RDVKMRGJGWNVJU-UHFFFAOYSA-N 321.336 2.839 0 1 DFAF COc1ccc(CC(=O)c2cn(Cc3ccccc3)nn2)cc1 96932350 BVRRVKBEQTZCKG-UHFFFAOYSA-N 307.353 2.760 0 1 DFAF CCCCNc1nc2cc(Cl)ccc2nc1S(C)(=O)=O 299856947 LGUJGUQSDHGMOC-UHFFFAOYSA-N 313.810 2.899 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)c2ccc(C)cc21 587398377 FVVVPLPJPQCHCG-IBGZPJMESA-N 322.364 2.723 0 1 DFAF COc1cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2cn1 587166473 CYYKUTVPQSRMOR-VOTSOKGWSA-N 312.304 2.758 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1CCO)[C@@H](C2)C3=O 587451271 QWOSPINEKHIZMG-UVBSCNOISA-N 302.370 2.754 0 1 DFAF Nc1cccc(O)c1-c1nc2ccc(Br)nc2[nH]1 587249603 GSVUAFOBUNUFFE-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF Cn1cnc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587576503 JEWMRTFSPGNNBB-QAPCUYQASA-N 322.320 2.829 0 1 DFAF C[C@]1([C@@H]2CCCNC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523193 HETVFARZCQTTNO-DNVCBOLYSA-N 313.397 2.816 0 1 DFAF O=C(O)/C=C\c1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586878855 HWTWVCRDTCCIGU-WAYWQWQTSA-N 320.308 2.910 0 1 DFAF COC(=O)c1cc2nc(CCOCc3ccccc3)[nH]c2cn1 587566474 NZSVYDONWDJUDR-UHFFFAOYSA-N 311.341 2.504 0 1 DFAF O=c1[nH]c(CN2CCCC2)nc2cc(-c3ccncc3)sc12 1772590570 NAAUCRKUAGQWMN-UHFFFAOYSA-N 312.398 2.642 0 1 DFAF CCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 13740743 JDXMTAGDZGXWJP-UHFFFAOYSA-N 301.438 2.995 0 1 DFAF CN1c2ccccc2[C@]2(O)CCCN(C(=O)c3ccccc3)[C@@H]12 1857573277 DGXTVBGEJVRMCF-RTBURBONSA-N 308.381 2.586 0 1 DFAF C[C@@H]1CN(C(=O)c2cc3c(cn2)sc2ccccc23)CCN1 26838633 MEYVNWOUADDUPP-LLVKDONJSA-N 311.410 2.883 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356509413 OFAZPSYXUKIJIK-MFWUIAQJSA-N 308.462 2.722 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]12C[C@]1(C)C[C@H](O)C(C)(C)[C@H]31 2356556595 HHWKNOVKWCABEV-ZQEVXDQESA-N 322.489 2.968 0 1 DFAF COc1cc(O)c([C@@H]2COc3cc(O)ccc3C2)cc1OC 33832543 URROMFHEVDBJIW-NSHDSACASA-N 302.326 2.834 0 1 DFAF biogenic,in-vitro Cc1cccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)c1 74378197 RGMBOVUKIQNMCY-IAGOWNOFSA-N 306.365 2.870 0 3 DFAF O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1cccc(O)c1 40565874 CKZIAMLRJWGMTG-FOWTUZBSSA-N 308.337 2.528 0 1 DFAF FC(F)(F)c1ncc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1 149970485 QFUCHQNNEIFQJU-ZDUSSCGKSA-N 324.306 2.900 0 1 DFAF CC(=O)O[C@@H]1C/C(C(=O)O)=C\CC[C@@](C)(O)/C=C/[C@H]1C(C)C 238772532 OUCNKNHXKXRVQX-CRJMODQMSA-N 310.390 2.692 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@@H]12 96929968 JGNPUBAMNFDQHS-NMLBUPMWSA-N 318.457 2.889 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 254010228 CXGDRQWRJUSSAR-QWNAILOKSA-N 308.462 2.722 0 3 DFAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 255259307 PIXFHVWJOVNKQK-MJDURXGESA-N 306.446 2.930 0 1 DFAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccncc2)CC1 473109222 RDBOIXZGMVQQBM-WOJBJXKFSA-N 308.425 2.789 0 1 DFAF FC(Br)(Br)c1nc2cnccc2[nH]1 587087309 OFBDPVAMOCPFQP-UHFFFAOYSA-N 308.936 2.828 0 1 DFAF Cn1cc(Cl)cc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587651380 IKLGSELTURVKMK-UHFFFAOYSA-N 322.151 2.730 0 1 DFAF Oc1nc2cc3nc(-c4csc5c4CCOC5)[nH]c3cc2[nH]1 587032281 RZUBOKITJHDNBT-UHFFFAOYSA-N 312.354 2.946 0 1 DFAF CO[C@@H](c1cncs1)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587413840 PUJWMJMBTHOWPB-SWLSCSKDSA-N 304.371 2.755 0 1 DFAF CCOC(=O)[C@](C)(OC(C)=O)c1cc2c3c(cccc3n1)CC2 587211341 DVYAUDYVHQIYBQ-GOSISDBHSA-N 313.353 2.675 0 1 DFAF O=C1Nc2ccccc2[C@]1(O)Cc1cc2c3c(cccc3n1)CC2 587211597 HUAQRBVYXNTJEN-HXUWFJFHSA-N 316.360 2.716 0 1 DFAF CCO[C@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962905245 OZJYNRPSFQHJLO-ZOBUZTSGSA-N 307.365 2.599 0 1 DFAF CC(C)(F)c1ncncc1[C@H]1NCCc2c(C(=O)O)cccc21 963130051 ICCXXSMFXJIMLM-AWEZNQCLSA-N 315.348 2.615 0 1 DFAF Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)=NCC(=O)N2 169335560 QZURUOWXYLKAMC-UHFFFAOYSA-N 316.364 2.970 0 1 DFAF CC(=O)C[C@@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1 2356455582 ZBNCCHSTFXTEQU-BUIXCFAXSA-N 306.402 2.951 0 1 DFAF CCCNC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61896757 MXJNVLMAAFHEFZ-IBGZPJMESA-N 316.445 2.870 0 3 DFAF CC=C1[C@H]2CCN3CC[C@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 2356527282 BJAFGFIFFFKGKA-YHBQJITHSA-N 322.408 2.831 0 1 DFAF CO[C@@H]1CC=C2CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 6169878 SBKWDDFZATZPLR-DNVCBOLYSA-N 313.397 2.998 0 1 DFAF biogenic CCO[C@H](Cc1c(OC)ccc2ccc(=O)oc12)C(C)(C)O 13334706 NJDQYYSORMZHNX-CQSZACIVSA-N 306.358 2.520 0 1 DFAF biogenic O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3 13384003 ANNPRBPTCAXMQI-UHFFFAOYSA-N 319.272 2.904 0 1 DFAF biogenic,in-vitro COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)cc1 136719609 AUIYTQCQFPAFCD-KPAOVDTCSA-N 313.397 2.734 0 1 DFAF COc1cc(F)ccc1O[C@H](c1ccccc1)[C@@H]1CNCCO1 89465242 XSZZVXRYXJUWCA-ZWKOTPCHSA-N 317.360 2.943 0 1 DFAF in-vitro O=C1NC(=O)/C(=C/c2ccc(OCc3ccccn3)cc2)S1 45358245 LMKYFZPBULAOJD-ZROIWOOFSA-N 312.350 2.985 0 1 DFAF O=C1OC[C@@H](Cc2ccccc2)N1c1ccnc(NC2CC2)n1 142139023 NVPYDZPXIRTNSW-CQSZACIVSA-N 310.357 2.619 0 1 DFAF FC(F)(F)c1ccnc(Nc2ccc([C@@H]3CNCCO3)cc2)n1 149969407 AYHOVZAXGHFBJT-LBPRGKRZSA-N 324.306 2.900 0 1 DFAF CN(CCc1cccc(F)c1)[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@H]5C(=O)[C@@H]24 261167806 SGFPDDMJMPKKTB-OCBCHOHPSA-N 311.400 2.625 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C)C2)N1 587770680 SOXIJJAEEHLBMH-OTYXRUKQSA-N 313.214 2.653 0 1 DFAF COC(=O)c1ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2n1 587115731 ZIXVSAIWKJPJOJ-UHFFFAOYSA-N 324.262 2.769 0 1 DFAF COc1cncc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587016145 HESZSMXAIKGTEJ-SNVBAGLBSA-N 302.359 2.942 0 1 DFAF Nc1cccc(O)c1-c1nc2cncc(Br)c2[nH]1 587249797 JWXAQTUZVOUBRE-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-n1cncn1)O2 587392670 VEIDBTUFIUDJIX-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF CCCCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1 169325007 YTYYCPOPXTUMLT-MRXNPFEDSA-N 322.449 2.943 0 1 DFAF O=C1C=CC[C@H](/C=C/C[C@@H](O)C[C@H](O)CCc2ccccc2)O1 13118173 QSFJVCDVSIBMCG-CMFXGKTQSA-N 316.397 2.549 0 3 DFAF biogenic,in-vitro COc1cc(C)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1[C@@H]2O 13386745 XLQCTJILGLSGOE-OAHLLOKOSA-N 320.728 2.694 0 1 DFAF biogenic Nc1nc2[nH]cc(CNc3ccc(Cl)cc3Cl)c2c(=O)[nH]1 13863052 FDEHJWACBLVMNI-UHFFFAOYSA-N 324.171 2.752 0 1 DFAF Fc1ccc(-c2n[nH]c(-c3ccc([C@@H]4CNCCO4)cc3)n2)cc1 205120291 PUMAQCHRHYXNIF-INIZCTEOSA-N 324.359 2.939 0 1 DFAF CN(c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@@H]1CCN(C#N)C1 1857570877 RLOLPWZMPBNNMD-SNVBAGLBSA-N 309.295 2.573 0 1 DFAF Cc1cccc(Oc2ccccc2CN=c2[nH][nH]c(=N)[nH]2)c1C 1857617776 HZUHSYZALDJMNG-UHFFFAOYSA-N 309.373 2.660 0 1 DFAF COc1cccc(C2=NN[C@H](c3ccc(Cl)cc3)[C@@H]2O)c1 1857743999 LWCWIXJLYHVSGD-ZBFHGGJFSA-N 302.761 2.758 0 1 DFAF O=C1O[C@@H](CO)CN1c1ccc(-c2cc(O)ccc2F)cc1 1857759376 DOIONRHPUXMMPC-CYBMUJFWSA-N 303.289 2.516 0 1 DFAF CS(=O)(=O)Nc1cc2c(cc1OC1CCCCC1)C(=O)CC2 13744785 WMOXGDVEJALKKH-UHFFFAOYSA-N 323.414 2.899 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(Cl)cc1 104000635 KTEMVRNWJSCXCW-OWRWYXLESA-N 319.752 2.828 0 1 DFAF CC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1NCC(C)C 101439866 TTZFVECSIIMGIO-GXFFZTMASA-N 300.324 2.679 0 1 DFAF CN1CCN(C2=N[C@H](c3ccccc3)Cc3ccccc3N2)CC1 101314477 TZHNQZVCQPFGHE-IBGZPJMESA-N 320.440 2.999 0 1 DFAF O=C1c2ccc(-c3ccncc3)cc2CCN1CCN1CCCC1 59113825 OYOUUSCAVHSQKA-UHFFFAOYSA-N 321.424 2.843 0 1 DFAF Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1 28958791 PTYXGDWUOXGYMO-UHFFFAOYSA-N 318.178 2.807 0 1 DFAF COCCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C 61906014 LRUOQYLQJCYLJN-UHFFFAOYSA-N 315.398 2.720 0 3 DFAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@H]1CCC2=O 2356600304 HEPGIRKFSVUQFI-WWTWNBORSA-N 306.446 2.932 0 1 DFAF CCN(CC)C[C@@H](C(=O)Nc1cccc(OC)c1)N(CC)CC 26004104 GBROHECICRVNIS-KRWDZBQOSA-N 321.465 2.686 0 1 DFAF OCCCc1ccc2c(c1)[C@@H](CO)[C@@H](c1ccc(O)cc1)O2 14781714 CHTIIECQJLRFQJ-SJLPKXTDSA-N 300.354 2.527 0 1 DFAF biogenic COc1cc(OC)c2c3c(c(OC)cc2c1)CC(=O)[C@@H](C)O3 40916298 HRPYLLJWLUVNOU-SECBINFHSA-N 302.326 2.758 0 1 DFAF CC[C@]12C[C@]1(C(=O)OC)C(=O)N1CCc3c([nH]c4ccccc34)[C@H]12 263590976 MUSGCDBEXYWBFP-KFKAGJAMSA-N 324.380 2.567 0 3 DFAF Cc1ccc2nc(C3(C(=O)OC(C)C)CC(F)(F)C3)[nH]c2n1 587131580 OUYYACMLAYABCX-UHFFFAOYSA-N 309.316 2.885 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(C3CC4(COC4)C3)nc2c1 586917927 VFLAIBSXMREUCR-UHFFFAOYSA-N 306.749 2.897 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncccn1 587868401 KKUWHEJQNIYDIM-UHFFFAOYSA-N 321.262 2.752 0 1 DFAF CCO[C@@H]1C[C@]2(NCCc3ccc(F)c(C)c32)[C@H]1n1cccn1 962088237 DLTCHTYDTJHUAK-BPQIPLTHSA-N 315.392 2.722 0 1 DFAF COc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1 197161799 FCBCQHFRLUWMPR-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21 2335 LDKKBVSAWBEASB-UHFFFAOYSA-N 314.776 2.840 0 1 DFAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCCC1 2356302754 XRNIPPDHIHNGSY-SNVBAGLBSA-N 304.321 2.770 0 1 DFAF CCC/N=c1\sc(C(=O)OCC)c(N)n1-c1ccccc1 103179539 VBILREWRDZMEFP-ICFOKQHNSA-N 305.403 2.608 0 1 DFAF CCCC[C@@H](C(=O)O)n1cnc(C(=O)Nc2ccccc2)c1 27518992 RDSFQBMRXAEABS-AWEZNQCLSA-N 301.346 2.951 0 1 DFAF COCCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1cccs1 103347697 QRVKRRIQECDXBQ-OCUQMRJBSA-N 312.416 2.571 0 1 DFAF Cc1cccc2c1nc(COCC(=O)O)n2-c1ccsc1 67955132 WRMYHDBBJLBETH-UHFFFAOYSA-N 302.355 2.997 0 1 DFAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@H]12 2356463115 PEXPJFWTSZLEAQ-KTRFCRQDSA-N 318.413 2.589 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@@H](CCOC(=O)[C@@H](C)O)OC2 2356820914 FPKYXTONBVYQDF-MLGOLLRUSA-N 320.385 2.786 0 1 DFAF CC(C)NCCNCCNc1ccnc2cc(Cl)ccc12 40764253 XKIIESIYSLWNCG-UHFFFAOYSA-N 306.841 2.888 0 1 DFAF Cc1ccc([S@](=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1 45288857 HXTRVGOLRZLXRO-SHBDEGQCSA-N 300.339 2.548 0 1 DFAF COC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)C[C@@H]2CC[C@H]1[S@@]2=O 40587712 JLFVUZCFZROFLE-FFAYZJBMSA-N 314.353 2.521 0 1 DFAF Nc1nccn2c(C3CCC3)nc(-c3ccc(CC(=O)O)cc3)c12 96168340 PDDKCNRWNRLQOP-UHFFFAOYSA-N 322.368 2.873 0 1 DFAF CCc1nccnc1[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587436076 NAHSYDIMQOMJQC-KZULUSFZSA-N 310.353 2.710 0 1 DFAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccnc(Br)c2[nH]1 587963805 TXLOLDJQDVXJAJ-JGVFFNPUSA-N 308.179 2.878 0 1 DFAF CCn1cc([C@]2(CC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587429943 CDMFVIBMCCUZPL-KDOFPFPSSA-N 312.369 2.965 0 1 DFAF COc1cccc([C@H](C)Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587931285 NDSRDYLXVDZILX-MRVPVSSYSA-N 317.780 2.725 0 1 DFAF C[C@@]1(c2ccc(Cl)cc2)N=C(NCCO)c2ccccc21 1658401 BTXODMFYERUALL-KRWDZBQOSA-N 300.789 2.946 0 1 DFAF C[C@H](Oc1ccc(F)cc1)C(=O)OC1C[C@H]2CC[C@H](C1)N2C 102906762 SCYITFBRSZEGAK-IACUBPJLSA-N 307.365 2.761 0 1 DFAF CC(=O)Nc1ccc2c(c1)COc1ccc(CC(=O)O)cc1O2 29225964 QNWGYBCPFHHVLA-UHFFFAOYSA-N 313.309 2.957 0 1 DFAF C[C@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)N1CCOCC1 23180837 CUWYYTZWBWMQCD-JSGCOSHPSA-N 310.463 2.672 0 3 DFAF COc1cccc(Cc2nc3c(C(=O)O)cc(F)cc3[nH]2)c1 319525822 JGSVTAYVXUNAEF-UHFFFAOYSA-N 300.289 3.000 0 1 DFAF O=C(NC(=O)c1c(O)cccc1O)Nc1ccc(F)c(Cl)c1 42922039 MTLUTKFGVHXHOH-UHFFFAOYSA-N 324.695 2.852 0 1 DFAF COC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1 49793647 PCKQSQIQXMLOJL-HNNXBMFYSA-N 311.337 2.584 0 1 DFAF COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 225951729 XGBOARWPNSLLHZ-UHFFFAOYSA-N 309.325 2.856 0 1 DFAF Cc1cc(O)c(C)c2c1Oc1c(CO)c(O)cc(C)c1C(=O)O2 138965581 CYTMELDNMYVTKB-UHFFFAOYSA-N 316.309 2.840 0 1 DFAF NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1 43011054 QQXCPIPMLCDOFK-UHFFFAOYSA-N 320.392 2.732 0 1 DFAF in-vivo Cc1ccccc1N1CCN(CCCCN2CCCC2=O)CC1 299853021 DHADLFMOLMZDRX-UHFFFAOYSA-N 315.461 2.520 0 1 DFAF Cc1nnc2n(-c3cccc(Cl)c3)c(=O)c3ccccc3n12 653899371 JRGZHFANNBSBMH-UHFFFAOYSA-N 310.744 2.995 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(N)=S)N1 587844390 NPZICMZLGNUYLP-INWYIAFRSA-N 317.227 2.624 0 1 DFAF COc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)cc(OC)c1O 587785299 KVFIVHYMRDFERY-UHFFFAOYSA-N 314.297 2.681 0 1 DFAF Nc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1C(=O)O 587248109 DEEAVWWFSIONSU-UHFFFAOYSA-N 306.684 2.698 0 1 DFAF N[C@H](N=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586906851 RSVFORGPNMWENP-FCONWMNKSA-N 320.308 2.955 0 1 DFAF COc1cncc(N)c1-c1nc2cnc(C(F)(F)F)cc2[nH]1 587252836 PJFUELPLLJASKN-UHFFFAOYSA-N 309.251 2.630 0 1 DFAF CC[C@@H]1CC[C@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)[C@@H](N)C1 963612683 TUQKQPLEUGNTPS-JBYDNAENSA-N 318.461 2.971 0 1 DFAF c1nc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ccc2s1 1772587490 GIXVQDNIPFHYIN-INIZCTEOSA-N 314.414 2.559 0 1 DFAF COc1ccc(SC(=S)NCC/C=C/[S@@](C)=O)cc1 1857772575 DWINCYHQAWGCEG-OFCRBKOVSA-N 315.485 2.944 0 1 DFAF CN(C)C(=O)[C@H]1C[C@H]2c3ccccc3Cc3ccccc3N2O1 13436991 CIIWLVZNBDXUIV-ZWKOTPCHSA-N 308.381 2.931 0 1 DFAF CN1CCN([C@H]2CC(=O)c3c(Cl)sc(Cl)c32)CC1 19361127 SAMZNQQDWNOPLZ-ZETCQYMHSA-N 305.230 2.930 0 1 DFAF CCCS(=O)(=O)Nc1ccc(-c2cncnc2C)c(OC)c1 169184865 KXSHMAQBGHQKIN-UHFFFAOYSA-N 321.402 2.612 0 1 DFAF CCCCNC1=C(c2c(C)[nH]c3ccccc23)C(=O)N(C)C1=O 59086578 WLPNVSKWXQFWAX-UHFFFAOYSA-N 311.385 2.576 0 1 DFAF C=Cc1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2)c1 103239732 SWCRJSPSKPQDKL-UHFFFAOYSA-N 303.339 2.829 0 1 DFAF in-vitro CCc1cnc(C(=O)Nc2ccc([C@@H]3CCCNC3)cc2)cn1 117721475 JAXPOBMHYZCGPG-CQSZACIVSA-N 310.401 2.758 0 1 DFAF CC[C@@H]1C(=O)N(CC2CC2)[C@@H]2Sc3ccccc3N2C1=O 28767852 JLBCVEAIUODUHQ-BZNIZROVSA-N 302.399 2.687 0 1 DFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(C)n3)cc21 49918374 VVMUMJCAAKFYTB-UHFFFAOYSA-N 316.288 2.822 0 1 DFAF Cc1ccccc1-c1ccc(Cc2nnnn2C(=O)N(C)C)cc1 96258202 CJXLJSBBNYQPFC-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1F 95894347 JYRNGMOKTPWGSF-QRVBRYPASA-N 312.388 2.604 0 1 DFAF CC(C)[C@@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21 587826708 LJLWEWXIGBTDJN-YMTOWFKASA-N 316.214 2.966 0 1 DFAF Cn1cc(-c2ncc(-c3nc4ccc(CO)cc4[nH]3)s2)cn1 587021588 MKSARPPEFRVZAN-UHFFFAOYSA-N 311.370 2.579 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cc(O)ccc1N)[C@@H](C2)C3=O 587433257 PIMAKICHSFFSOK-SCLBCKFNSA-N 311.337 2.646 0 1 DFAF N[C@H](N=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587961984 PGNGKHFQXANKBO-QGZVFWFLSA-N 324.340 2.505 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1ncnn1CC)CC2=O 587482324 ZRIXHGXLBAAHOU-AWEZNQCLSA-N 301.346 2.663 0 1 DFAF CCCn1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962911128 OXWATGJOZHIEMZ-HOCLYGCPSA-N 302.349 2.726 0 1 DFAF Cc1c(F)ccc2c1[C@@H](c1cccc(-n3cncn3)c1)NCC2 962086826 AQXMGJLCLPGXTP-GOSISDBHSA-N 308.360 2.950 0 1 DFAF CCOC(=O)C[C@@]1([C@H](C)CC)NCCc2c1c(C(C)C)nn2C 962920349 MOVBHOKISKOZMX-ACJLOTCBSA-N 321.465 2.884 0 1 DFAF Nc1c(C2=NCCCN2)cnn1-c1cc(Cl)cc(Cl)c1 1857549206 NXEXSPBIKBHMDT-UHFFFAOYSA-N 310.188 2.501 0 1 DFAF CCOC(=O)/C=C(\c1ccccc1)[C@H](C)N(C)CC(=O)OCC 13584712 CBFVBEMCWJYACH-QXPQOBGOSA-N 319.401 2.517 0 1 DFAF Oc1c2ccccc2nn1Cc1cncc(Br)c1 13820722 CRYORHOJDTVVLV-UHFFFAOYSA-N 304.147 2.948 0 1 DFAF C/C=C1/CN(C)C[C@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@@H]12 14589928 LAXAPBLASXHNHX-TYUDFTJSSA-N 324.424 2.953 0 1 DFAF Cc1ccc(-n2c(O)cc(Sc3nnc[nH]3)c2O)cc1C 169689064 IVEPCCLIYUNNGE-UHFFFAOYSA-N 302.359 2.775 0 1 DFAF COc1cc(-c2ccnn2C)cc2c1nnn2-c1cccc(O)c1 1857612141 MVFJXQXGXFUFFA-UHFFFAOYSA-N 321.340 2.535 0 1 DFAF Oc1cc2c(c3c1C[C@@H]1CCCO[C@@H]1O3)C[C@@H]1CCCO[C@@H]1O2 1857632229 YSKOMGGEYXAFDM-LSLOVBDISA-N 318.369 2.767 0 1 DFAF Cc1cc(N2C(=O)[C@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)no1 2845950 ZUKHTAIFRSERHP-NHMCJKAESA-N 322.364 2.912 0 1 DFAF O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1 34998033 YAPJZGXRIHUBAY-UHFFFAOYSA-N 317.352 2.949 0 1 DFAF O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CCNC3 73224492 ILUMPMYJXUWNQS-UHFFFAOYSA-N 313.378 2.911 0 1 DFAF CCC[C@@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O 15256843 QMPRONCZOTVKKI-CABCVRRESA-N 310.390 2.816 0 1 DFAF biogenic CC[C@H](C)c1nc(O)c(C(=O)c2ccc(O)cc2)nc1OC 238762125 RWCVHLFKLRSAPN-VIFPVBQESA-N 302.330 2.641 0 1 DFAF Cc1ccc(NC(=O)CNC(=O)Cc2cccc(Cl)c2)cc1 473116257 WGDBJDMBKUCFRV-UHFFFAOYSA-N 316.788 2.946 0 1 DFAF CN(C)CCOc1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586894899 GEHBLBPCQAPOHS-UHFFFAOYSA-N 311.385 2.663 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(OC)cc3[nH]1)C2 587246975 KTBRKNSNTFZRQH-LJQANCHMSA-N 323.396 2.923 0 1 DFAF CC[C@]1(c2ccc(O)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962909443 XICSMTKVGBJYIA-MAUKXSAKSA-N 315.344 2.784 0 1 DFAF COCCN1CCC[C@@]2(CCN(Cc3ccc(F)c(F)c3)C2)C1 12714307 JXMHRKLMQBAHBZ-GOSISDBHSA-N 324.415 2.899 0 1 DFAF COc1ccc(C[C@@H]2COc3cc(OC)cc(O)c3C2=O)cc1 13327503 HLUBAGIRQBMMAQ-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF biogenic NC[C@H]1CN(c2ccc(-c3ccc(F)c(O)c3)c(F)c2)C(=O)O1 1857755037 KWLBJWXIFVWDHO-NSHDSACASA-N 320.295 2.621 0 1 DFAF O=C1OC(=Cc2ccc(O)cc2)C(O)=C1c1cc(O)cc(O)c1 2356315871 OSFQTSPNDYMNDB-UHFFFAOYSA-N 312.277 2.670 0 1 DFAF CCOc1cc(C)nc(NCCc2ccc(OC)c(OC)c2)n1 4967459 JKVZTESDEURWDS-UHFFFAOYSA-N 317.389 2.856 0 3 DFAF CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1 6049894 PARMNDBBLXAASR-GOEBONIOSA-N 306.358 2.683 0 3 DFAF O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1 101473309 LBQYEFVUBRVLEX-UHFFFAOYSA-N 317.352 2.925 0 1 DFAF c1ccc(COCCN2c3ccccc3C[C@H]2C2=NCCN2)cc1 28009612 KJIYWQJHJXDFGI-IBGZPJMESA-N 321.424 2.636 0 1 DFAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)=O 116343879 HSPKZHMIHXRIOT-UHFFFAOYSA-N 316.361 2.768 0 1 DFAF Nc1nc2ccc(O)nc2n1-c1ccccc1OC(F)(F)F 118264959 QAKSSVHNJGIYDY-UHFFFAOYSA-N 310.235 2.607 0 1 DFAF CC(C)[C@H]1c2[nH]cnc2CCN1C(=O)OCc1cccnc1 68199849 BRLXXVFUSZYJNB-HNNXBMFYSA-N 300.362 2.697 0 1 DFAF CC(C)(N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72136808 BCYDZJPXQYCBLY-UHFFFAOYSA-N 305.765 2.575 0 1 DFAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccs1 36330270 BDJWYLZYTHRBQR-UHFFFAOYSA-N 318.470 2.648 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCN4)cc3)nc12 49114996 WBSPNPVOFBRUKC-CQSZACIVSA-N 306.369 2.753 0 1 DFAF CC(=O)c1cc(C/C=C(\C)CO)c(O)c(C/C=C(\C)CO)c1 195781308 HDHOHRKSYLNELS-QGVJZHQLSA-N 304.386 2.557 0 1 DFAF CC1(C)OC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@H]1O 144734733 DCYFLSDRPJLIEY-MRXNPFEDSA-N 322.364 2.578 0 1 DFAF CC(C)COC(=O)c1ccccc1C(=O)OCC(C)(C)CO 238739854 PLNALKLBLKSNNH-UHFFFAOYSA-N 308.374 2.675 0 1 DFAF COc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2/C=C/c2ccccc2)cc1 299812950 AWPLKIUDKGJCAF-ZWSHDYOWSA-N 312.365 2.916 0 1 DFAF NC(=O)c1cccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587017593 YHRSGMGFHPHDMK-NSHDSACASA-N 314.370 2.637 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCO 587862200 HHGFRDPEZFLBGL-UHFFFAOYSA-N 314.263 2.600 0 1 DFAF COc1cc2c3c(c1)O[C@](Cc1ccccc1)([C@H](C)O)[C@@H](C2)C3=O 587451233 QOXCADHXKGQOHQ-SLSDUTBNSA-N 324.376 2.805 0 1 DFAF CCC(C)(C)c1ccc(OCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 587565395 GGMOXRJKYIQEBG-UHFFFAOYSA-N 311.389 2.984 0 1 DFAF COc1ccc2c(c1)[C@H](c1cccc(C(=N)N)c1)N[C@@H]1CC[C@@H]21 962990858 CCKLWNHUEUROBD-JQHSSLGASA-N 307.397 2.918 0 1 DFAF C[C@@H]1CC(=O)N(CC(=O)N2CCCCC2)c2ccccc2S1 5052060 NQPYHCKQRJQJBQ-CYBMUJFWSA-N 318.442 2.916 0 1 DFAF Cc1onc(-c2ccccc2F)c1C(=O)NCC(C)(C)CO 775263 LUIGCDMQTPGRSD-UHFFFAOYSA-N 306.337 2.537 0 1 DFAF COC(=O)/C=C(\C)Cc1cccc(C[C@H]2O[C@@H]2[C@@H](C)[C@H](C)O)c1 103192773 CSAWTXFZCCPLBA-NRXGNISQSA-N 318.413 2.675 0 1 DFAF CC(=O)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 103296165 BBJCHWFLOBUOST-UHFFFAOYSA-N 312.277 2.797 0 1 DFAF Cc1cccnc1Cn1cc(C(=O)NCC2CC2)c2ncccc21 103248965 HFYQAOCMOBJHQQ-UHFFFAOYSA-N 320.396 2.928 0 1 DFAF CCCc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 26749881 YPCOFSAFXRYSCO-SJORKVTESA-N 303.402 2.835 0 1 DFAF COc1ccc(C(=O)OCc2nc(C)c(C)nc2C)cc1OC 26264663 UYKGWIAROMZUBM-UHFFFAOYSA-N 316.357 2.776 0 1 DFAF CCC(=O)N(c1ccc(OC)c(OC)c1)[C@H]1CCC[C@@H]1N(C)C 28237792 WFCICURBVARYAI-GJZGRUSLSA-N 320.433 2.930 0 1 DFAF NC(=S)CCn1nc(-c2ccccc2)c2ccccc2c1=O 28095603 OAEVYXLVXCMGNC-UHFFFAOYSA-N 309.394 2.740 0 1 DFAF CC(=CC(=O)O)C=C(C)C[C@H](C)C=CCC[C@H]1OC(=O)[C@@H]1CO 2356852853 QUCDEPYCVWHNEJ-DAXOMENPSA-N 322.401 2.860 0 1 DFAF CCOC(=O)c1coc(N2CCC([C@H](C)N3CCCC3)CC2)n1 77438722 JXBXSANMMTUQFM-ZDUSSCGKSA-N 321.421 2.552 0 1 DFAF O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1cscn1 72184531 KKYBBHZXMNXJKA-AWEZNQCLSA-N 303.774 2.871 0 1 DFAF C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]21 40466409 TXYQVRGSLNGUJS-JOCQJMSRSA-N 324.424 2.998 0 1 DFAF Cc1cnc(N(C)CCN(C)C)nc1NCc1ccc(F)cc1 82202152 IILIRACBEKEXCE-UHFFFAOYSA-N 317.412 2.534 0 1 DFAF COc1cccc([C@@H](O)CCc2cccnc2NC(C)=O)c1 473154501 ICRSTWFOBLBVKR-INIZCTEOSA-N 300.358 2.715 0 1 DFAF Cc1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586960315 AYCWFNASQNRTRY-MRVPVSSYSA-N 301.375 2.802 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cc1O 587368376 IPKKUBPUCARLOT-UHFFFAOYSA-N 303.705 2.770 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc(C(=O)O)c1)[C@@H](C2)C3=O 587452949 WBWBZAMZYBLIOC-SUMWQHHRSA-N 310.305 2.882 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2ccc(CCO)cc2[nH]1 586963321 ZTNONZFMBCXRCF-SNVBAGLBSA-N 300.387 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(C[C@@H]1CCCCN1)[C@@H](C2)C3=O 587439078 JEGLWIDBMRXBCP-XAYKYTGQSA-N 301.386 2.734 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cnc(OC)cn1)CC2=O 587486299 BDPNWQIKCXNDLQ-HNNXBMFYSA-N 314.341 2.850 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nc(N)sc1C)O2 587414215 RIMGZEQSXDUMGF-OAHLLOKOSA-N 303.387 2.805 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1sc(N)nc1Cl)[C@@H](C2)C3=O 587449696 GLPRBQXMZITQNX-WRWORJQWSA-N 322.773 2.876 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cncnc1 587587881 QIJZNUUKRUGKDB-YJBOKZPZSA-N 320.304 2.885 0 1 DFAF CCO[C@@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962905239 OZJYNRPSFQHJLO-ZMSDIMECSA-N 307.365 2.599 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1nccnc1C 963634658 LESOLEBSDFOVKH-ADLMAVQZSA-N 313.401 2.600 0 1 DFAF O=C(O)c1cccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)c1 169688010 MGPYLMQGGACFKB-UHFFFAOYSA-N 305.717 2.808 0 1 DFAF C[C@H]1CCCC[C@@H]1Oc1ccnc2sc(C(N)=O)c(N)c12 1857540054 AYAMKVZFLZZKEM-IUCAKERBSA-N 305.403 2.935 0 1 DFAF COc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc1 1857618007 GZMWOOYOADBFMF-RUDMXATFSA-N 310.305 2.984 0 1 DFAF NC(=O)c1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1 4239401 YTPYBXMPHNSRAO-UHFFFAOYSA-N 315.336 2.581 0 1 DFAF CCCN1CNS(=O)(=O)c2c(Cl)sc(Cl)c21 103285500 YCPONJGLGOCIEA-UHFFFAOYSA-N 301.220 2.521 0 1 DFAF COc1ccc2[nH]c(C)c(CCCC(=O)N3CCOCC3)c2c1 28704777 KOYHEKNMLUVYGO-UHFFFAOYSA-N 316.401 2.666 0 1 DFAF CC(=O)C[C@@H]1C=C(CC[C@]2(C)C(C)=C[C@@H](O)C[C@@H]2C)C(=O)O1 2356455585 ZBNCCHSTFXTEQU-LMWIJYBJSA-N 306.402 2.951 0 1 DFAF CCCc1cc(=O)c([C@@H]2OC(=O)c3cc(O)cc(OC)c32)co1 2356825720 HFGKCTXQIBTIJJ-INIZCTEOSA-N 316.309 2.566 0 1 DFAF Cc1cc(C)cc(-c2ccc(N3C[C@@H]4CN(C)C[C@@H]4C3)nn2)c1 40975056 ZZRPGFZMSRAWMC-CALCHBBNSA-N 308.429 2.758 0 1 DFAF CNC1CN([C@H]2c3ccccc3COc3ccc(OC)cc32)C1 95856746 IIYISLBLLMQITC-IBGZPJMESA-N 310.397 2.581 0 1 DFAF CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)S(=O)(=O)O)[C@](C)(O)CC1 238748818 PQQXTQLPHMIWHX-XQLPTFJDSA-N 302.436 2.786 0 1 DFAF Cc1ccc(C)c(CSc2nc3c(O)nc(N)nc3[nH]2)c1 653914374 LYQPVOVBFXKKNA-UHFFFAOYSA-N 301.375 2.550 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cnncc2[nH]1 587233651 SBTFUOCPRHFUNL-VHSXEESVSA-N 303.366 2.514 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCNc3nc(C)ccc31)O2 587399231 HKCWVRHOCJJKCP-SFHVURJKSA-N 309.369 2.957 0 1 DFAF Nc1ccc(/C=C\c2nc3nc(Br)c[nH]c-3n2)cc1 587251247 DHMKRAKWPZVNTK-UTCJRWHESA-N 316.162 2.820 0 1 DFAF C[C@@H](Cc1nc2ccc(F)c(Br)c2[nH]1)N(C)C 587189754 DRPPTFAEZJBYHW-ZETCQYMHSA-N 300.175 2.957 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn(C)c(=S)n1C)[C@@H](C2)C3=O 587449768 CREUZUMIAYYNIU-ZUZCIYMTSA-N 316.382 2.590 0 1 DFAF Cc1cccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c12 586949085 PVZCCVPQRUBNLZ-UHFFFAOYSA-N 315.398 2.834 0 1 DFAF O=C(O)C[C@@H](O)Cc1nc2ccc(SC(F)(F)F)cc2[nH]1 586893754 ZJCFUDJZUCFFJE-LURJTMIESA-N 320.292 2.553 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3cnc(Cl)[nH]c-3n2)c1C 587239510 QMYUHIJFIFAZHH-UHFFFAOYSA-N 315.764 2.756 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2c(Br)ccnc2[nH]1 587956112 UNOAUGMECLYJMG-UHFFFAOYSA-N 312.167 2.764 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC=COC2=O 587612560 WGXJABJPWXCCLB-KSSFIOAISA-N 324.288 2.553 0 1 DFAF CC(C)c1nn(C)c2c1[C@@H](c1nccnc1-c1ccco1)NCC2 962921471 NVACIGHXYMHURF-KRWDZBQOSA-N 323.400 2.829 0 1 DFAF COc1cccc2c1C1=NCCN1[C@@]2(O)c1ccc(Cl)cc1 13491100 JIVIBEFNFXNPFI-QGZVFWFLSA-N 314.772 2.618 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccn[nH]3)nc21 13744650 CQFOLJUUEGTZPA-UHFFFAOYSA-N 320.356 2.615 0 1 DFAF CCOC(=O)N1C(=O)[C@](CC)(c2ccccc2)N1C(=O)OCC 15924618 TWPXHZINWDKYLA-INIZCTEOSA-N 320.345 2.664 0 3 DFAF CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)NC1CCCCC1 1379331 XTCDMZMMPQUKPF-HNNXBMFYSA-N 309.454 2.655 0 3 DFAF CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 1915846 SFVSRXRSAJNPAC-UHFFFAOYSA-N 320.414 2.805 0 1 DFAF in-vitro C[C@@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@@H]1[C@@H]1C=C[C@@H]2C1 103030738 CRFMMWPHMKFOIU-BFDPJXHCSA-N 304.349 2.936 0 1 DFAF CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](O)(CO)[C@H]1C[C@@H]3O 103291675 FUCQPLBXTBVUNO-KYQPOWKGSA-N 306.446 2.643 0 1 DFAF O=c1nc2n(c(O)c1C/C=C/c1ccccc1)CCCS2 103870560 JFTNILOODPSZBN-XBXARRHUSA-N 300.383 2.701 0 3 DFAF COc1cc2c(cc1OC)[C@@H]1C[C@@H]3C[C@H](O)CC[C@@H]3CN1CC2 28766716 XEUTXLAWEYXYNA-DLTWYDFYSA-N 317.429 2.784 0 1 DFAF O=C(Nc1ccc2ccc(C(=O)O)c(O)c2n1)c1ccccc1 26493237 QYXBWMKFRATWBW-UHFFFAOYSA-N 308.293 2.891 0 1 DFAF Cc1ccc(C)c(NC(=O)[C@H]2NC(=O)C[C@H]2c2ccccc2)c1 20852279 AMVUYCMSMBKUQH-YJBOKZPZSA-N 308.381 2.914 0 1 DFAF CC1=C[C@H](OC=C2C(=O)O[C@@H]3C4=C(CCC[C@H]4C)C[C@H]23)OC1=O 2356501002 KHSREFIWULNDAB-XMJZZDKSSA-N 316.353 2.778 0 1 DFAF c1nc(NCCN2CCOCC2)c2cc(-c3ccoc3)ccc2n1 33361850 GLXKGGBRZLUOGO-UHFFFAOYSA-N 324.384 2.634 0 1 DFAF Cc1c(CC(=O)O)c2cc(O)ccc2n1C1CCN(C)CC1 35080035 NYSLKXRQYBWYFH-UHFFFAOYSA-N 302.374 2.549 0 1 DFAF CC1(C)OC(=O)c2c1ccn(Cc1ccc(Cl)cc1)c2=O 84710324 CHHORBLXLKFDAC-UHFFFAOYSA-N 303.745 2.956 0 1 DFAF CN(CCc1cccc(F)c1)[C@@H]1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H]2[C@H]53)[C@H]41 261167807 SGFPDDMJMPKKTB-QRIUSTGUSA-N 311.400 2.625 0 1 DFAF C[C@H](Cc1nc2ccc(F)c(Br)c2[nH]1)N(C)C 587189753 DRPPTFAEZJBYHW-SSDOTTSWSA-N 300.175 2.957 0 1 DFAF COc1cc(C)c(N)c(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587248990 GYJCGMGMXWNUEO-HNNXBMFYSA-N 311.345 2.853 0 1 DFAF COCc1nc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1 587413026 LHSCLNDJRNMJFP-CYBMUJFWSA-N 304.371 2.887 0 1 DFAF O=C1c2ccccc2-c2cc(-c3nc[nH]n3)nc3ccc(O)c1c23 586990231 WRTQBLCBRWHKCY-UHFFFAOYSA-N 314.304 2.937 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccn4ccnc4c1)[C@@H](C2)C3=O 587436110 LVLRYSZHRPHAKB-UGSOOPFHSA-N 306.321 2.832 0 1 DFAF CC(C)(C)C(=O)Oc1cccnc1C(=O)Nc1nccs1 13521902 PXPFFSRMMODNKS-UHFFFAOYSA-N 305.359 2.742 0 1 DFAF Cc1nc(N2CCC(O)CC2)c2[nH]c(-c3ccccc3)cc2n1 13835011 ZTNPJSNIJAOQOR-UHFFFAOYSA-N 308.385 2.894 0 1 DFAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCCc1ccccc1 169291646 DHQYUPWRESNGBC-WJLVGUEMSA-N 307.437 2.770 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@@]3(O)c4ccccc4N(C)[C@H]23)cc1 1857570472 PEZGUXRMFBFIPM-WOJBJXKFSA-N 322.408 2.895 0 1 DFAF O=C1OCC(c2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2 1857774750 AFXQNGKGDYJADP-UHFFFAOYSA-N 324.288 2.612 0 1 DFAF O=C(NCc1ccc(F)cc1)[C@H]1CCC(=O)N1C1CCCCC1 220103 RQFVJKDITFNUFR-MRXNPFEDSA-N 318.392 2.766 0 3 DFAF COC(=O)c1cc(OC(C)=O)c2c(OC)ccc(OC)c2c1 1618072 NUCVDHNQGBLXRH-UHFFFAOYSA-N 304.298 2.569 0 1 DFAF CCCn1c(C)nc2c(NC[C@@H]3CCCN3CC)nc(C)nc21 7991873 HPPWIBBJIIGNMQ-AWEZNQCLSA-N 316.453 2.749 0 1 DFAF CN1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 53122787 SETDYMMXQQXCRP-RDTXWAMCSA-N 321.424 2.660 0 1 DFAF COc1cccc([C@@H](O)c2nc(-c3cnn(C)c3)cs2)c1 61895622 FSUBBGJAARBPLT-CQSZACIVSA-N 301.371 2.634 0 3 DFAF CC(C)NC[C@@H](O)COc1cccc2c1[C@@H]1CCCCC[C@]21O 27887543 GMXOAHHIMFPHDD-ZRGWGRIASA-N 319.445 2.673 0 1 DFAF O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 35824292 AGUPFDFSGDERMK-RBUKOAKNSA-N 321.424 2.517 0 1 DFAF NC(=O)c1ccc2[nH]c3ncnc(N4CCCCCC4)c3c2c1 33977769 PKDMXGSWFDVOST-UHFFFAOYSA-N 309.373 2.590 0 1 DFAF NC(=O)C[S@@](=O)Cc1ccccc1-c1ccccc1Cl 73333898 PDWAEHKYXCPSAN-HXUWFJFHSA-N 307.802 2.741 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587785390 OARYFGUZSGMYRB-NEPJUHHUSA-N 309.325 2.607 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)cnc1O)[C@@H](C2)C3=O 587422576 QTCZNTAKOFTRON-BONVTDFDSA-N 317.728 2.938 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccc(Cl)nc3F)nc12 587178139 RNSBQPKQTMRJOB-UHFFFAOYSA-N 306.684 2.599 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(N)ncc2[nH]1 586915277 CARQOSKGJFCFEY-SGTLLEGYSA-N 322.368 2.757 0 1 DFAF Nc1cccc(O)c1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587249249 FSYNGZMYNYPPGP-UHFFFAOYSA-N 309.304 2.843 0 1 DFAF CC[C@]1(C)C[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586888430 JECOZOOORNNFBX-ZUZCIYMTSA-N 307.419 2.717 0 1 DFAF CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)C(F)(F)F 587649256 OCYUDTJDPUBJFI-UHFFFAOYSA-N 319.304 2.879 0 1 DFAF Oc1nncc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120570 PGOHHLONLLRXAY-UHFFFAOYSA-N 320.234 2.621 0 1 DFAF COC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441699 GYKMOUCNIBMAJP-KDOFPFPSSA-N 324.332 2.971 0 1 DFAF O=S1(=O)N=C(NC2CCCCC2)Nc2cc(Cl)sc21 13491176 WOZSCAGXGPSFHS-UHFFFAOYSA-N 319.839 2.794 0 1 DFAF CC[C@H](C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1 13643945 SPOICDXSIBSZGJ-ZETCQYMHSA-N 321.324 2.564 0 1 DFAF NCCc1c[nH]c(=S)n1[C@@H]1CSc2ccc(O)cc2C1 13681221 HOIMMEFXJMPEBG-NSHDSACASA-N 307.444 2.642 0 1 DFAF CC(C)(C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320919 CVIORHYVIOPNCU-UHFFFAOYSA-N 311.341 2.671 0 1 DFAF CCN(CC)C(=O)[C@@]1(c2cc3ccccc3s2)C[C@H]1CN 29042990 GSMNVIUCCXHOLS-GUYCJALGSA-N 302.443 2.986 0 1 DFAF COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)ccc1O 64485539 OPFTWGJMVCIPHK-AUWJEWJLSA-N 324.336 2.852 0 1 DFAF COc1ccc([C@H]2CC(c3ccco3)=NN2C(C)=O)cc1OC 66073636 VQBGLWOCHSFBGI-CQSZACIVSA-N 314.341 2.994 0 1 DFAF CC(C)(C)c1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64528267 VVTXBIDBCFLRRV-LXTVHRRPSA-N 317.385 2.801 0 1 DFAF O=c1c2ccccc2nc2n1CCc1c-2[nH]c2cc(O)ccc12 1911573002 LZNDAOKPOOIXKH-UHFFFAOYSA-N 303.321 2.807 0 1 DFAF COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1[C@H](C2)NCC3 13379014 FZJWLNXWMOGPLL-LBPRGKRZSA-N 313.353 2.525 0 1 DFAF biogenic Cc1cccc(N[C@H](C(=O)N2CCCCN2C#N)C(C)C)c1 40954074 OCNRYIRRTPOMKW-INIZCTEOSA-N 300.406 2.752 0 1 DFAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@H]2CO 238756528 PXFBZOLANLWPMH-IKEVEJDDSA-N 324.424 2.782 0 1 DFAF CC(C)Nc1c(C(N)=O)nnc2ccc(-c3ccncc3)cc12 95588888 CBUYLKNNQWQNOK-UHFFFAOYSA-N 307.357 2.611 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cccc(O)c2[nH]1 587043683 UAPAERSYBKQEMQ-SNVBAGLBSA-N 305.403 2.889 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccco1)(c1nccn1C)O2 587390368 MMSOYOPILAUANK-GOSISDBHSA-N 323.352 2.813 0 1 DFAF Cn1nc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(F)c1O 587155620 MXUOBRGINDZEFI-UHFFFAOYSA-N 318.205 2.966 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-n3cncn3)c1)O2 587389622 BSAUOSQNVLWUNQ-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(CCO)cc2[nH]1 586908563 RWLAAESFKATLKY-LBPRGKRZSA-N 310.353 2.679 0 1 DFAF Cc1cc2c(cc1F)[C@](c1ccncc1)([C@H]1CCNC1)NCC2 962093005 OHUFSEYRQUHNCX-LPHOPBHVSA-N 311.404 2.528 0 1 DFAF C/C(=C/COc1c2occc2cc2ccc(=O)oc12)C(=O)O 14516527 RYYKSNUIYJQIBT-WTKPLQERSA-N 300.266 2.949 0 1 DFAF CC(=O)OC[C@@](O)(c1ccccc1)c1nc2ccc(C)cc2n1C 1857620488 CXLKJTICAJUWCO-LJQANCHMSA-N 324.380 2.681 0 1 DFAF Cc1nn(-c2ccc(OC(C)C)cc2F)c(=O)n1C(F)F 103182976 QGEJBURITXQAHR-UHFFFAOYSA-N 301.268 2.664 0 1 DFAF COc1ccc(C(=O)c2c(Cl)cc3n2CC[C@@H]3C(=O)O)cc1 27881838 KJHBKJZHYYKKEP-NSHDSACASA-N 319.744 2.953 0 1 DFAF O=C(N[C@H]1CCCN(c2cccc(OC(F)F)c2)C1)C1CC1 66074320 LIEOKZFVMWFEHQ-LBPRGKRZSA-N 310.344 2.783 0 1 DFAF CN(C)C1(CNCCC2CCCC2)COc2ccccc2OC1 28821270 YRAPYXYTEMMURR-UHFFFAOYSA-N 318.461 2.928 0 1 DFAF NCCCCN(Cc1ccc(O)cc1)Cc1ccc(O)cc1 27704092 KUGJVKNFPBDHKN-UHFFFAOYSA-N 300.402 2.839 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@H]12 2356651196 FTLGXPIVXUBWLV-DQGWFKNRSA-N 306.446 2.930 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@H]([C@H](C)O)OC2=O 2356802354 SCVLNOPFMYZVNT-NJZAAPMLSA-N 320.385 2.634 0 1 DFAF CCCCN1C[C@H](C)[C@@H](CC(=O)Nc2ccc(OC)cc2)C1=O 61923294 ZXFVCILFLSYDSW-XJKSGUPXSA-N 318.417 2.918 0 3 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H](O)CCCC2 85995858 DGMDZTUKWDQSTB-WCQYABFASA-N 308.374 2.814 0 1 DFAF CN1c2ccccc2[C@@]2(O)C(=O)[C@]1(C)[C@@H]1Cc3ccccc3[C@@H]12 195454511 OQRGYEPYQTUFPV-LQJIQPLVSA-N 305.377 2.622 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O 587451761 RGZSYTNUYNRVON-GUYCJALGSA-N 310.305 2.882 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(F)c(F)cc2[nH]1 587094123 KKYKWLNBBHIUAT-YFKPBYRVSA-N 307.222 2.971 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc([C@H](C)O)s1)O2 587411936 GIHKLWRHFSSGTF-QPUJVOFHSA-N 304.371 2.794 0 1 DFAF FC(F)(c1ccccn1)c1nc2cc3c(cc2[nH]1)OCCO3 587089721 GXPCKNQSSPKBFU-UHFFFAOYSA-N 303.268 2.869 0 1 DFAF CC(C)c1nc2nc(O)nc(O)c2cc1Cc1cccc(N)c1 587553242 GEQCDOAEFPTHQX-UHFFFAOYSA-N 310.357 2.732 0 1 DFAF Cn1cc(-c2nc3cccnc3n2Cc2ccccc2)ccc1=O 1772581617 WREPZLBFMYLWML-UHFFFAOYSA-N 316.364 2.845 0 1 DFAF Cc1ccccc1N(C)CC(=O)Nc1ccc2ncn(C)c2c1 1857565442 DFKCBYDGPVVDCO-UHFFFAOYSA-N 308.385 2.957 0 1 DFAF CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC 27108196 SQJSOPAMKIMPBC-UHFFFAOYSA-N 300.406 2.755 0 1 DFAF O=Cc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@H]2CO)cc1 7992141 PCWIBNQXCAFCDB-QRVBRYPASA-N 310.349 2.935 0 1 DFAF O=C(NCc1ccccc1)C(F)(F)[C@@H](O)CCc1ccccc1 139699851 INCSMEXWPSKUGX-INIZCTEOSA-N 319.351 2.932 0 1 DFAF CCc1nnc2n1N=C(c1ccccc1)[C@H](OC(C)C)S2 103174244 MSNQOVSCEGEHSW-CQSZACIVSA-N 302.403 2.950 0 1 DFAF CO/C(O)=C1\C(C)=NC=C([N+](=O)[O-])[C@H]1c1ccc(OC)cc1 101853902 RDFNJEXJLPGJKS-SXWSKBOKSA-N 304.302 2.787 0 1 DFAF O=C(O)[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@H]2[C@H]1O 66260195 IIPMDMBADKOUTH-NWHWRWDZSA-N 302.370 2.530 0 1 DFAF Cc1ccc(O)c([C@]2(O)C(=O)Nc3cc(C(F)(F)F)ccc32)c1 29306852 NJBBCPKVYZWBGH-HNNXBMFYSA-N 323.270 2.907 0 1 DFAF CC(C)CNC(=O)C=CC=CCC[C@H](O)C=CC=C[C@H](C)O 2356454800 YBWQRWPZQDEHEI-IRXDYDNUSA-N 307.434 2.505 0 1 DFAF O=C(O)c1ccccc1C(=O)Nc1ccc(Cn2ccnc2)cc1 28760936 WFGQFUYOPCFLLR-UHFFFAOYSA-N 321.336 2.882 0 1 DFAF C=C(C(=O)O)[C@@H]1CCC2=CC(=O)[C@H](OC(C)=O)[C@H](C)[C@]2(C)C1 14497590 KOQZRRFLUNPTKN-UVGYSCORSA-N 306.358 2.511 0 1 DFAF biogenic COc1ccc([C@H]2[C@H]3CCCCC3=NN2S(C)(=O)=O)cc1 43075686 SSKWPVLVZWCRHR-ZFWWWQNUSA-N 308.403 2.558 0 1 DFAF FC(F)(F)c1ccccc1-c1ccc(N2CCOCC2)nn1 45353946 MLIUFQYSJQPLPY-UHFFFAOYSA-N 309.291 2.999 0 1 DFAF CC(=O)NCCc1coc2ccc(NC(=O)C(F)(F)F)cc12 40955478 SUSDQVARBLWNKJ-UHFFFAOYSA-N 314.263 2.612 0 1 DFAF C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCCCC3)cn2)CC1 261170534 SWGICZNSJYGOJJ-HDJSIYSDSA-N 302.422 2.775 0 1 DFAF O=C(c1ccc(O)cc1)c1cc(Br)c(O)cc1O 261146240 NXQCYVGZGVHAPS-UHFFFAOYSA-N 309.115 2.797 0 1 DFAF COc1cncc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435915 KFELNBYVKZYYSD-RDTXWAMCSA-N 311.337 2.762 0 1 DFAF NC(=O)c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081424 VRTQGTLFFQYRRG-CQSZACIVSA-N 313.744 2.991 0 1 DFAF COc1cccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586963028 WTRGUHPLOPOYNO-ZETCQYMHSA-N 317.374 2.503 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)[C@H](C)C1)O2 587407782 KXBYLSBAIDXIRP-VGTOOOLASA-N 303.358 2.802 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](OCc1ccccc1)C3 587560740 FJRNVCLNNIEZGG-ZDUSSCGKSA-N 323.352 2.510 0 1 DFAF CNC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587387586 QGFHVTOIZPLMLP-INIZCTEOSA-N 310.353 2.643 0 1 DFAF CCOC(=O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 587777340 FWMKARUCNDRJGB-UHFFFAOYSA-N 319.105 2.709 0 1 DFAF COc1ccc(SC(=S)NCC/C=C/[S@](C)=O)cc1 1857772574 DWINCYHQAWGCEG-KBMDHIKASA-N 315.485 2.944 0 1 DFAF CC1(C)OC[C@H]2OC(C)(C)O[C@H]2[C@H](C2SCCCS2)O1 5850142 BDBXXMKICMYLRH-GMTAPVOTSA-N 320.476 2.854 0 1 DFAF Nc1nc2c(c(=O)[nH]1)N=C(c1ccccc1)[C@H](c1ccccc1)N2 13474469 CAIMNLKMJPUAIQ-AWEZNQCLSA-N 317.352 2.640 0 1 DFAF CC(=O)NC[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cccs1 169343361 VDPHFEYJNHHGHQ-BNCTWZPWSA-N 302.443 2.750 0 1 DFAF CCCCNC(=O)[C@H]1CCCN1C(=O)Nc1cccc(C)c1 201447621 OLCLBTBTQRQPFX-OAHLLOKOSA-N 303.406 2.908 0 3 DFAF CC(C)(C)NC[C@H](O)COC(=O)c1cccc2ccccc12 25972859 QLTIZZQIVVEWOV-AWEZNQCLSA-N 301.386 2.746 0 1 DFAF CC(C)(O)[C@@H]1Cc2c(cc(O)c3[nH]c4ccccc4c23)C(=O)O1 13399170 NAEJSIJAZCIUHA-AWEZNQCLSA-N 311.337 2.879 0 1 DFAF biogenic O=C(O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 13864227 YSEQWIWCJREEAV-UHFFFAOYSA-N 312.277 2.629 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@H](OC)CC=C1CCN3CCC2 14721210 JKBKYSIMIARAEZ-BEFAXECRSA-N 315.413 2.983 0 1 DFAF biogenic COc1cc2c(=O)cc(-c3ccc4c(c3)OCO4)oc2cc1O 14757263 MAKXJHCYKKCQQY-UHFFFAOYSA-N 312.277 2.903 0 1 DFAF biogenic CCOc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)o2)cc1 28370545 YGRZOALMXDUDIZ-UHFFFAOYSA-N 302.282 2.572 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C(=O)[C@H](O)CC[C@@]43C)[C@@H]1CCC(=O)O2 28524522 JKNJQLJNXNWQFK-XYNQITSWSA-N 320.429 2.865 0 1 DFAF COC(=O)/C=C/c1ccc(N2C(=O)c3ccccc3C2=O)cc1 28862682 SDPIFWQMQQXFRN-DHZHZOJOSA-N 307.305 2.673 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)C)on1 29233099 OMVZQQKRTMGAPQ-ROJDOSBLSA-N 316.401 2.891 0 1 DFAF Fc1ccc(-c2ncn(-c3ccc([C@@H]4CNCCO4)cc3)n2)cc1 205120338 XHWKDLRYOUYHFC-KRWDZBQOSA-N 324.359 2.734 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 587232506 YCWUKFPEKWDCBR-QWHCGFSZSA-N 319.380 2.738 0 1 DFAF C=CC(=O)Nc1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1 587243658 IKCWAJPAVZFCEG-UHFFFAOYSA-N 307.353 2.889 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4c(O)cccc41)[C@@H](C2)C3=O 587449223 IKGYSKRDJIQHRA-LIRRHRJNSA-N 308.333 2.990 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(OC)nc1)CC2=O 587492980 ZCGPKUCMKUYKLE-OAHLLOKOSA-N 314.341 2.850 0 1 DFAF N[C@H](N=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566299 FMCYIZZLUXHOHI-QGZVFWFLSA-N 324.340 2.721 0 1 DFAF NC(=O)c1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587781538 WOXGOGDIGVWFAU-VMPITWQZSA-N 307.353 2.892 0 1 DFAF CC1(C)CCC(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)CC1 587959992 DLSPAJSGKXBRHW-UHFFFAOYSA-N 321.446 2.969 0 1 DFAF Cc1ccc(C(=O)Nc2nn(C(C)C)c3ncnc(N)c23)cc1 1772574146 KHVQTHQFUUGWEE-UHFFFAOYSA-N 310.361 2.550 0 1 DFAF O=C(O)C=CC=C1[C@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356325925 SURWZKAHNYUGSO-CQSZACIVSA-N 322.316 2.805 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N5COC[C@@H]([C@H]53)[C@H]1C[C@@H]24 2356509772 ACLXALRUPZZRNK-OGIZJXODSA-N 308.425 2.771 0 1 DFAF C[C@]12C[C@H](CO)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356653228 GMNUCAFZYMWGOG-NAKZKLBJSA-N 322.489 2.969 0 1 DFAF COc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1 4266226 YHXQVQZAXCKFBX-UHFFFAOYSA-N 320.396 2.715 0 1 DFAF Cc1cc(Br)c2c(c1)C(=O)[C@H](n1ccnc1)CO2 27407960 XQYRYYGXEWTEBQ-LLVKDONJSA-N 307.147 2.770 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@@H]1CC[C@H]2O 2356476248 FOISOSPAXRXEBA-XYVRKJMSSA-N 306.446 2.930 0 1 DFAF CC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(OC)ccc(OC)c21 39198800 HKQWGPOVBWFFFO-QGZVFWFLSA-N 319.357 2.838 0 1 DFAF CC(C)CCOc1cc(C(=O)N(C)C)nn1-c1ccccc1 33825132 QOAPYJRTFODGNI-UHFFFAOYSA-N 301.390 2.999 0 1 DFAF CCOC(=O)c1cc(Cc2ccc(F)cc2)c(=O)n2c1CCC2 218869345 VDNUVZLPZYIJOE-UHFFFAOYSA-N 315.344 2.701 0 1 DFAF Cc1cccc(NC(=O)NC2=NC(=O)[C@@H](c3ccccc3)N2C)c1 49780030 SQOAMFJWMWCWLP-OAHLLOKOSA-N 322.368 2.686 0 1 DFAF Cc1cn(CCCn2c(=S)[nH]c3ccccc3c2=O)cn1 138341804 KVMHBFZMWNXGQU-UHFFFAOYSA-N 300.387 2.654 0 1 DFAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCCCO)[C@H]3C=C12 82051245 DWPWMCRHVVHVDQ-MPZAXGONSA-N 321.461 2.663 0 1 DFAF C[C@@]12[C@@H](O)C(=O)C[C@@](C)(CO)[C@H]1CC[C@@H]1[C@H]3C=C[C@](C)(C3)C[C@H]12 238749664 KVPJPZBIVPYZKT-CTSFSPGISA-N 318.457 2.954 0 1 DFAF Cn1cc(C2=NC[C@@]3(CCN4CCC[C@H]3C4)O2)c2ccccc21 253632495 FSAPAZYAWGKWEB-IFXJQAMLSA-N 309.413 2.810 0 1 DFAF CCC[C@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299841262 YVPATVSUESDSIU-NSHDSACASA-N 310.346 2.786 0 1 DFAF FC(F)COc1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)n1 587123065 HORBEMRLXKMVGF-UHFFFAOYSA-N 319.267 2.998 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)C[C@@H]1C)O2 587405669 YAFUFWOWRKUCSF-DINDLPBHSA-N 303.358 2.802 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc12 586885497 BQSXCWQYWZDFDD-HWPZZCPQSA-N 310.382 2.719 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C3OCCO3)o1)O2 587407862 FHHQLXKIRGBEFW-OAHLLOKOSA-N 315.325 2.922 0 1 DFAF N[C@@]1(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)CCOC1 587246594 HMPCLQKWMGRJQN-NSHDSACASA-N 305.687 2.809 0 1 DFAF COc1ccc2c(c1)C[C@@H](c1nc3cccc(C(N)=O)c3[nH]1)CC2 587945654 HDBUTOZLZYXDTF-LBPRGKRZSA-N 321.380 2.943 0 1 DFAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587169429 VYSZJWGDWCATNI-JTQLQIEISA-N 324.319 2.818 0 1 DFAF NCc1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587247180 WVQSGSTVRITOJS-UHFFFAOYSA-N 322.412 2.521 0 1 DFAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cccnc3[nH]2)C(F)(F)C1 587132770 UWAUKFLZCQDYGR-VIFPVBQESA-N 324.331 2.928 0 1 DFAF Nc1c(F)cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1F 587135270 XQPSLNKWCUNFIS-ZDUSSCGKSA-N 303.272 2.814 0 1 DFAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cnc(Cl)[nH]c-2n1 586909336 YLXHZTSNGNCFAH-SSDOTTSWSA-N 302.721 2.539 0 1 DFAF C[C@@H](C(=O)COc1ccc(-c2ccccc2)cc1)n1cnnn1 1772642735 QFXDUDWYSPMKQD-ZDUSSCGKSA-N 308.341 2.549 0 1 DFAF CNCCN1CCC(OCc2ccccc2C(F)(F)F)CC1 1772614010 SXNQENMPTCVHFW-UHFFFAOYSA-N 316.367 2.906 0 1 DFAF CC1=C[C@H](O/C=C2\C(=O)O[C@H]3C4=C(CCC[C@@H]4C)C[C@@H]23)OC1=O 14712182 KHSREFIWULNDAB-SZOGOIAUSA-N 316.353 2.778 0 1 DFAF endogenous,in-man COc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cc1 169329307 VBGFVTCFHRZWLV-SFHVURJKSA-N 318.461 2.530 0 1 DFAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C 201158141 MJJVORBCNQQRMU-IGVCMKBDSA-N 321.417 2.609 0 1 DFAF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=C[C@H]2O 1857546232 AYHRHYMQFCEWFL-FZIVYQPVSA-N 306.402 2.663 0 1 DFAF C[C@H](C(=O)N[C@H]1COc2ccc(F)cc2[C@@H]1O)c1ccccc1 1857547541 BQSCKAGEIGVVHB-KCTSRDHCSA-N 315.344 2.540 0 1 DFAF Cc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1 1537492 XESMUWWPNVDSKD-UHFFFAOYSA-N 301.781 2.902 0 1 DFAF O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCc1ccc(F)cc1 4869941 RLQKXEZKBFQSRO-ZNMIVQPWSA-N 319.376 2.811 0 1 DFAF CC/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954602 HCWJBVIFDNMRAA-DMMBRJPQSA-N 307.434 2.511 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H]4OC(=O)[C@@]35CCC(=O)C=C45)[C@H]1CCC2=O 6482811 DTEPGDXMBNRPHO-LFSTXTHMSA-N 314.381 2.603 0 1 DFAF CC(C)C[C@@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26013428 FRXBVNKBAHHVGG-OAHLLOKOSA-N 307.781 2.592 0 1 DFAF O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc2ccccc2c1 28526576 MPOFLANXCJMOLR-UHFFFAOYSA-N 321.332 2.916 0 1 DFAF COc1cc(Cc2cnc(N)nc2N)c(C2CCC2)cc1OC 40950877 YXFWFTUMJXICLQ-UHFFFAOYSA-N 314.389 2.517 0 1 DFAF O=C(O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 59440623 JBEYDEWBSPTABU-UHFFFAOYSA-N 309.321 2.943 0 1 DFAF in-vitro C[C@@H]1CC(=O)NCC/C=C\C[C@@H](c2cccc(Cl)c2)NC1=O 95663455 BQYJBJSRDCMRBE-IZIWTHDTSA-N 320.820 2.990 0 1 DFAF CN1C[C@@H]2c3cc4c(cc3C[C@H]1c1cc3c(cc12)OCO3)OCO4 95914792 VCIZOTXPSIGTKG-CABCVRRESA-N 323.348 2.819 0 1 DFAF biogenic,in-vitro Cc1cccc(Nc2ncnc3cc4c(cc23)n(C)c(=O)n4C)c1 96914114 AUAPLCKEZDLIHM-UHFFFAOYSA-N 319.368 2.872 0 1 DFAF CCCO[C@@H]1Sc2nnc(CC)n2N=C1c1ccccc1 103174348 WLKYEDKHJJSJEN-CQSZACIVSA-N 302.403 2.951 0 1 DFAF O=C(O)c1csc(-n2nc(-c3cncnc3)c3ccccc32)n1 103254830 CGMFZADGIASPNG-UHFFFAOYSA-N 323.337 2.637 0 1 DFAF COC(=O)CC[C@H]1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O 103283040 UKPRRRKJVGAGHP-JTQLQIEISA-N 315.300 2.631 0 1 DFAF O=C(Cc1ccccc1)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 169294832 FIOPMBNBJLVGJI-IPMKNSEASA-N 310.441 2.586 0 1 DFAF C/C=C1\C(=O)OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@@H]12)N3 238783040 MXJZROHBCMNZRV-OQGRGGOZSA-N 322.408 2.873 0 1 DFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(C)c2[nH]1 586951767 YUPUVAFTTONEBJ-UHFFFAOYSA-N 322.415 2.675 0 1 DFAF CC(C)[C@H](N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587258736 JWACXKMQDFXUIF-VIFPVBQESA-N 312.167 2.679 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4c1OCCO4)[C@@H](C2)C3=O 587450825 GPKZVXTUSPUKAM-UGSOOPFHSA-N 324.332 2.955 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccnc(Cl)c2[nH]1 587783323 NZWKVQXPVZYJHJ-UHFFFAOYSA-N 301.733 2.994 0 1 DFAF Cc1cc2c(cc1F)[C@](c1ccncc1)([C@@H]1CCNC1)NCC2 962093003 OHUFSEYRQUHNCX-APWZRJJASA-N 311.404 2.528 0 1 DFAF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@H](O)[C@H](O)C[C@@H]12 2356434335 NCPYROXCCSZQKY-QXUSFIETSA-N 308.418 2.743 0 1 DFAF CC(C)(C)C(=O)N1C[C@@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356341696 UUBGAFHAYYSJQS-BXUZGUMPSA-N 320.364 2.939 0 1 DFAF CC(C)(C)C(=O)N1C[C@H](F)[C@@H](OCc2nc3ccccc3o2)C1 2356341697 UUBGAFHAYYSJQS-FZMZJTMJSA-N 320.364 2.939 0 1 DFAF O=C1CCc2cc(-n3cnnc3)ccc2N1Cc1cccc(F)c1 103244183 OTECABSOBWPOJS-UHFFFAOYSA-N 322.343 2.886 0 1 DFAF Cc1ccc(S(=O)(=O)Oc2ccc([C@@H](C)C(=O)O)cc2)cc1 28711147 FAHVECONYHJUHA-GFCCVEGCSA-N 320.366 2.951 0 1 DFAF CO/C(O)=C1/C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1cccc(C)n1 29483619 WUUPCRGMUKNXIN-FRRXJZEGSA-N 303.318 2.872 0 1 DFAF CSC=CC(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356440986 ZJGBZGLZDFRJRA-OAHLLOKOSA-N 316.426 2.641 0 1 DFAF COCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1 28524984 DXPDATNNRYIFMI-UHFFFAOYSA-N 300.289 2.913 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@@H]12 118917887 CXGDRQWRJUSSAR-LFYDQECSSA-N 308.462 2.722 0 3 DFAF CCN(C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 28763942 MELUFDDGIPJMHY-UHFFFAOYSA-N 318.826 2.859 0 1 DFAF CN(C(=O)[C@H](N)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1 34332543 WTLHJSNHSYNTKJ-KZNAEPCWSA-N 315.461 2.552 0 1 DFAF N[C@]1(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21 1911583328 BQXSZFZFURVMET-HNNXBMFYSA-N 317.186 2.798 0 1 DFAF CC(C)c1cccc(C(C)C)c1OC(=O)OC(C(=O)O)C(=O)O 1911578102 QPBVFHUYFQRJHI-UHFFFAOYSA-N 324.329 2.987 0 1 DFAF COc1ccc(CNC(=O)c2c(C)occ(O)c2=S)cc1 45483846 JDHGPTDYDICLJB-UHFFFAOYSA-N 305.355 2.962 0 1 DFAF COC(=O)[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C 82070308 KFNYYAJSFDBAEM-AWEZNQCLSA-N 316.357 2.577 0 1 DFAF CC[C@@H]1[C@@H]2N3CC[C@H]1C(C(=O)OC)=C1Nc4ccccc4[C@@]12CC3 85975301 RLAKWLFUMAABBE-QLBVAGGCSA-N 324.424 2.911 0 1 DFAF C=CC(=O)Nc1ccc(SCC(=O)Nc2ccccn2)cc1 96908536 DPHIRUGKSBFMDG-UHFFFAOYSA-N 313.382 2.937 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(C)c2[nH]1 587232509 YEDFQTQJPGSTFD-KBPBESRZSA-N 315.417 2.908 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ncccc1OC)[C@@H](C2)C3=O 587436202 NQACXKVFNUCAHU-SGTLLEGYSA-N 311.337 2.762 0 1 DFAF Oc1ncnc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc12 587133951 FZOYZYSGUZDVOW-UHFFFAOYSA-N 316.239 2.571 0 1 DFAF CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1C 587559954 QOZFJVBGJKWGBU-UHFFFAOYSA-N 313.313 2.516 0 1 DFAF Nc1cc(Cl)nnc1-n1nc2cc1Oc1ccc(F)cc1-2 587874269 RZTIRFAKTWPVES-UHFFFAOYSA-N 303.684 2.810 0 1 DFAF Cc1nn(Cc2nc3c(C)ccnc3[nH]2)c(C)c1Br 586978981 NCDOJNOFBOSVLP-UHFFFAOYSA-N 320.194 2.890 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)[C@H]3CCC[C@H]31)O2 587398904 JFIDLHFJYJHKPH-XUWXXGDYSA-N 300.402 2.785 0 1 DFAF O=C(O)c1cccc2c1CCN[C@]21CCN(Cc2ccccc2)C1 963119775 IFLUFZNDMRUEEI-FQEVSTJZSA-N 322.408 2.632 0 1 DFAF CCNc1nc(Nc2ccc(F)c(F)c2)nc2c1cnn2C 1772634192 VBGWXMNKCTWZHO-UHFFFAOYSA-N 304.304 2.817 0 1 DFAF CC(C)(CO)CCCCS(=O)(=O)CCCCC(C)(C)CO 28566982 OYQSJMWUGOTDED-UHFFFAOYSA-N 322.511 2.779 0 1 DFAF N[C@H]1C[C@H](N)c2c(Br)sc(Br)c21 1655376 AGOSPOJAHAQBDE-HRFVKAFMSA-N 312.030 2.676 0 1 DFAF FC(F)(F)c1ccccc1-c1nccc(N2CCNCC2)n1 4266765 NECVHWUTZZXSKH-UHFFFAOYSA-N 308.307 2.572 0 1 DFAF O=c1c(NCc2ccccc2)nccn1-c1ccc2c(c1)OCO2 9320316 YOQGNAOMUKISOE-UHFFFAOYSA-N 321.336 2.573 0 1 DFAF Cc1noc(C)c1[C@@H](c1ccccc1Cl)N1CCNCC1 28252395 IQQXGLDFHFEGKZ-MRXNPFEDSA-N 305.809 2.939 0 1 DFAF CC(C)N1CC[C@]1(C)C(=O)Nc1cc(-c2ccccc2)nn1C 61926030 RPLCBTWGKNPZSC-GOSISDBHSA-N 312.417 2.898 0 3 DFAF CCc1cc2n(c1C(=O)c1ccc(F)cc1)CC[C@H]2C(=O)O 27903037 FSMLPSCEDRWLEO-CYBMUJFWSA-N 301.317 2.993 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@H](O)C[C@H]4CC[C@@H](O)C[C@]34C)[C@H]1CCC2=O 2356462016 BZUAPRAHWQOIBN-AJWTZJAYSA-N 306.446 2.930 0 1 DFAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@H]2OC(CC)(CC)O[C@H]2C1 2356521321 SCHJNOIKKOXIPF-CYDGBPFRSA-N 318.435 2.923 0 1 DFAF Cc1cc(C(=N)N)ccc1-c1ccc(-c2ccc(C(=N)N)cn2)o1 40979439 SAGRSGGDGLBAMF-UHFFFAOYSA-N 319.368 2.885 0 1 DFAF C[C@H]1[C@@H]2Cc3ccc4c(=O)[nH]cnc4c3[C@@]1(C)CCN2CC1CC1 40404169 TUTNDJCURTYMCS-APXLUKDGSA-N 323.440 2.857 0 1 DFAF COC(=O)Nc1ccc(-c2nc3ccc(Cl)nc3[nH]2)cn1 587245121 OGDRKPZAHATLFS-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF COC(=O)C[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400747 SQOKEQSHKGLVEN-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF CC(=O)N[C@H](Cc1nc2c(C)nccc2[nH]1)c1ccc(C)cc1 587216975 RYHULRUUZMWLCK-MRXNPFEDSA-N 308.385 2.995 0 1 DFAF COc1ccc(C=O)c(-c2nc3ncc(F)cc3[nH]2)c1OC 587786167 JDIWISHEPSFXMU-UHFFFAOYSA-N 301.277 2.594 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(Cn1cnc(C)c1C)[C@@H](C2)C3=O 587431342 OCMFQJWPGRGFJX-KSSFIOAISA-N 312.369 2.715 0 1 DFAF NC(=O)N1CCc2sccc2[C@]12CCc1c(O)cccc12 962703524 DHRGPKSUKJMUHJ-MRXNPFEDSA-N 300.383 2.580 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=COC(C(=O)O)=C2)N1 962949177 PMIOETVDUSBKLK-ZMZPIMSZSA-N 310.353 2.800 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 13761087 VDLFLQBJZNAEDS-ZACCUICWSA-N 324.808 2.713 0 1 DFAF CC[S@](=O)CCn1c(=N)sc2cc(C(F)(F)F)ccc21 13889305 XFDFSSKHMPPDFR-HXUWFJFHSA-N 322.377 2.970 0 1 DFAF CCC(=O)CCCCCCCCC[C@H]1CC[C@H](O)[C@@H](CO)N1 14680632 KYBOBXNXZQTAKA-JQHSSLGASA-N 313.482 2.950 0 1 DFAF CN(C)c1ccc(-n2c(=O)[nH]c3cnc4ccccc4c32)cc1 169354051 DTINHKFYLZLITK-UHFFFAOYSA-N 304.353 2.933 0 1 DFAF COc1ccc(C)cc1-c1cc(NC(C)=O)c2nnc(C)n2c1 1857554799 ANCFQKCUAWZVQM-UHFFFAOYSA-N 310.357 2.980 0 1 DFAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccc2ccccc12 1674349 DGCDMTSCHBCWDX-UGUYLWEFSA-N 311.337 2.657 0 1 DFAF COc1cc(OC)c2cc(-c3ccc(O)cc3)c(=O)n(C)c2c1 26572559 ZDDUTRUNORAGJX-UHFFFAOYSA-N 311.337 2.928 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@H]12 61946543 CXGDRQWRJUSSAR-KJDDIHQTSA-N 308.462 2.722 0 3 DFAF Nc1ncc(-c2cccc(O)c2)nc1C(=O)Nc1ccccc1 71316876 SRBBFIPPPXGQQI-UHFFFAOYSA-N 306.325 2.684 0 1 DFAF CCOC(=O)C[C@H](C)Nc1nc(N2CCC[C@@H]2C)ncc1C 82202224 LXIQQCIPGYEQMZ-STQMWFEESA-N 306.410 2.527 0 1 DFAF NCc1cccc(COc2c(F)cc(F)cc2[C@@H]2C[C@@H]2N)c1 89470054 JAJWOEGKIRBGFM-BBRMVZONSA-N 304.340 2.817 0 1 DFAF C/C=C1/CN2CC[C@@]34C(=C(C(=O)OC)[C@@H]1C[C@@H]23)Nc1ccccc14 85487139 AGZMFTKKLPHOMT-DKEATJHWSA-N 322.408 2.831 0 1 DFAF biogenic,in-vitro COc1cccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c1 96282550 VMXSAFKPPAOYJT-UHFFFAOYSA-N 308.341 2.753 0 1 DFAF C1CC[C@@H]([C@]23C[C@@H]4NCCC[C@H]4[C@H](C[C@H]4CCCN[C@H]42)C3)NC1 238737312 JOSSASDJERAIAI-BEVBPZNGSA-N 317.521 2.665 0 1 DFAF CC(=O)CC[C@@H]1CC[C@]2(CCCN(C(=O)c3ccco3)C2)O1 96019037 UWSKAQNXHMZIQH-PBHICJAKSA-N 305.374 2.803 0 3 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)c2c(C)cccc21 587402088 XRMDKDPGKDJXSR-LJQANCHMSA-N 322.364 2.723 0 1 DFAF COc1cncc(N)c1-c1nc2c(Br)cccc2[nH]1 587252298 BURQJGMAYUHXGF-UHFFFAOYSA-N 319.162 2.978 0 1 DFAF CC1=C(c2cc3c4c(cccc4n2)CC3)[C@@H](C)n2nnnc2N1C 587211435 GGGVSIZHEQZYLK-LLVKDONJSA-N 318.384 2.762 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccnc(N)c2[nH]1 586917925 VCHIXXOQTKQUHB-XIKOKIGWSA-N 322.368 2.757 0 1 DFAF CC[C@@H](CCC(=O)OC)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442779 LSFVWRDDIWEMTG-PCJJGOFDSA-N 318.369 2.791 0 1 DFAF O=C(O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587968816 GCANYPQKPVOZAT-OXDXGRPXSA-N 310.353 2.908 0 1 DFAF C[C@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)n1cc(Cl)cn1 587078806 BMCBXWKCTHNSBF-ZCFIWIBFSA-N 308.700 2.859 0 1 DFAF COc1ccc(CCNc2nc3cc(C)ccc3c(=O)n2C)cc1 1772654311 QCEWNIRYMBRBDO-UHFFFAOYSA-N 323.396 2.905 0 1 DFAF NC(=O)N1CCCc2cc(-c3cnccc3C(F)(F)F)cnc21 1772616279 KINIVQWYXCSWGF-UHFFFAOYSA-N 322.290 2.994 0 1 DFAF CC(C)CNC(=O)OCc1cn(Cc2ccccc2Cl)nn1 203462239 IMTIWRPJFCKKNE-UHFFFAOYSA-N 322.796 2.862 0 3 DFAF COc1cc(N=c2nc(N(C)C)cc(C(C)C)[nH]2)ccc1F 1857768516 CVODVEZNMHUCPS-UHFFFAOYSA-N 304.369 2.979 0 1 DFAF O=C(c1ccccc1)[C@@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O 6001783 AMPMVHBZCCVDCX-TXPKVOOTSA-N 307.349 2.815 0 1 DFAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1 6145280 ACRQUHIUPAZNMP-ZACQAIPSSA-N 309.365 2.967 0 3 DFAF O=C(O)C[C@]1(c2ccc(F)cc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c1ccccc1 2356643408 RVGRCOHSNQZNMY-YDHLFZDLSA-N 320.414 2.714 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946487 FHVHGYDNLNQVRZ-BOGUXVAPSA-N 308.462 2.722 0 3 DFAF CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)NC(C)C)O3)c1 61906111 BKPSPZNDKSBUBF-QGZVFWFLSA-N 324.380 2.779 0 3 DFAF Cc1ccccc1NC(=S)NCc1nc(Cl)cnc1N 71280787 DZQSUONHCMWRFF-UHFFFAOYSA-N 307.810 2.507 0 1 DFAF CN(Cc1ccccc1)Cc1cn(C[C@@H](O)c2ccccc2)nn1 73199803 YOKRZBQLWQHVPK-LJQANCHMSA-N 322.412 2.644 0 1 DFAF Clc1cccc(-n2nnnc2Cc2cccnc2)c1Cl 35964595 IJLSAUVIDVEOME-UHFFFAOYSA-N 306.156 2.955 0 1 DFAF Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1 45167775 IUBIUOFPWZSBMU-UHFFFAOYSA-N 307.332 2.936 0 1 DFAF CN1CCN(C[C@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 40394520 GSZWPQINNYSRIQ-GOSISDBHSA-N 320.452 2.852 0 1 DFAF in-vitro Cc1cccc(OCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1C 587564536 VOGGZBSCGQXJKQ-UHFFFAOYSA-N 303.753 2.566 0 1 DFAF C[C@@H]1O[C@H]1c1nc2ccc(I)cc2[nH]1 586917868 XAYJJAHSHASCJI-SSDLBLMSSA-N 300.099 2.627 0 1 DFAF COc1cc2nc(-c3cccc(N)c3C(=O)O)[nH]c2cc1OC 587248795 WIGIOXJHCSODPI-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF Cn1nccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582355 ORUMPEPLQWWMBZ-YJBOKZPZSA-N 322.320 2.829 0 1 DFAF COc1cncc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587176455 KWGBIPNJLUWDKN-UHFFFAOYSA-N 309.304 2.903 0 1 DFAF Cc1c(F)ccc2c1[C@@](C)(c1ccc(C(N)=O)s1)NCC2 962090979 JVNYSZWGFJLLSD-MRXNPFEDSA-N 304.390 2.704 0 1 DFAF COC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1 13585514 MVIADHRXMRMHJK-UHFFFAOYSA-N 315.350 2.787 0 1 DFAF COc1ccc(OC)c2c1CC[C@H](CN1CCCCC1)C2=O 169319255 LKVACDAMCXHMIY-CYBMUJFWSA-N 303.402 2.935 0 1 DFAF O=C(O)/C(S)=C/c1cccc(I)c1 169325394 CAHPXHQZHWTNBI-YVMONPNESA-N 306.124 2.647 0 1 DFAF COc1ccc(CCNC2=NCCc3ccccc32)cc1OC 169326633 QLJTZKDNOBNXDR-UHFFFAOYSA-N 310.397 2.839 0 1 DFAF O=S1(=O)N=CN(CCF)c2c(Cl)sc(Cl)c21 103285503 ROTOMIPYKFDXAN-UHFFFAOYSA-N 303.167 2.561 0 1 DFAF Cc1nnn([C@@H](CCN(C)C)c2ccc(C(C)(C)C)cc2)n1 58582893 UONQDYBVXOMWEK-INIZCTEOSA-N 301.438 2.820 0 1 DFAF C[C@@H]1CCCCN1c1ccc2c(c1Cl)CN1CC(=O)NC1=N2 29205323 GPKIWBPDFPJEBQ-SNVBAGLBSA-N 318.808 2.652 0 1 DFAF O=C1O[C@H](O)C(c2csc3ccccc23)=C1Br 28639973 IRWJYYKCNKXECE-NSHDSACASA-N 311.156 2.883 0 1 DFAF COc1cc(F)ccc1-c1cncc(CNCc2ccccn2)n1 71340327 MPXRHJYBDOWDQH-UHFFFAOYSA-N 324.359 2.976 0 1 DFAF Cc1[nH]c2ncnc(N3CCOCC3)c2c1-c1cccc(C#N)c1 210747399 ZAYWYRLGHFAOON-UHFFFAOYSA-N 319.368 2.642 0 1 DFAF C[C@H](CCNC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1 40936761 NPMJSVQNMVYLOG-LLVKDONJSA-N 300.406 2.688 0 1 DFAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C 40379070 BLPFKCJJWVVUNI-ZWKOTPCHSA-N 301.361 2.761 0 1 DFAF COc1cc2c(c3oc(=O)ccc13)[C@H](OC(C)=O)CC(C)(C)O2 40834454 CPPZRVRRZJACSL-CYBMUJFWSA-N 318.325 2.967 0 1 DFAF OCC1CCN(c2ncnc3[nH]cc(-c4ccccc4)c23)CC1 224896565 CLTLWPSRLYCESA-UHFFFAOYSA-N 308.385 2.834 0 1 DFAF CON1C(=O)Cc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 238784186 QHIZROSBBJYDIP-CYBMUJFWSA-N 309.321 2.626 0 1 DFAF OC[C@@H]1O[C@@H]2c3ccccc3CO[C@H]2[C@H]1OCc1ccccc1 254194394 YIRCGTPRDKWRHB-ZSYWTGECSA-N 312.365 2.603 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587194787 OJOXMYOMUPOXKK-UHFFFAOYSA-N 322.294 2.808 0 1 DFAF CCOc1cc(-n2c(O)cc(C)c2O)c(Cl)cc1C(=O)O 587942180 VYJKMRLMASGQHT-UHFFFAOYSA-N 311.721 2.947 0 1 DFAF CCNC(=O)CCc1nc2ccc(Br)c(C)c2[nH]1 587231042 QTUHDJUZUFZVIN-UHFFFAOYSA-N 310.195 2.703 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccnc1)(c1ncc[nH]1)O2 587397466 WBPIHOSBOHQOKG-SFHVURJKSA-N 320.352 2.604 0 1 DFAF CC1(C)COc2c(-c3nc4c(O)nc(S)nc4[nH]3)cccc21 586911988 NLXMMHXODGSAGE-UHFFFAOYSA-N 314.370 2.684 0 1 DFAF COc1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2n1 587042816 HKCBROBERZLGQY-UHFFFAOYSA-N 312.354 2.678 0 1 DFAF Cn1nc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c(F)c1O 587155913 OISRAEIIQRUCCY-UHFFFAOYSA-N 302.096 2.510 0 1 DFAF CCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C 15935432 OPMOBISQLQKTLW-AWEZNQCLSA-N 318.442 2.645 0 3 DFAF COC(=O)CCNCCOc1ccc(Cc2ccccc2)cc1 13475281 FUUAKZLCQFQXJB-UHFFFAOYSA-N 313.397 2.809 0 1 DFAF OCCc1ccc(OCCCc2cc3c(cc2O)CCO3)cc1 25969210 XMPSDENXAVLVEU-UHFFFAOYSA-N 314.381 2.874 0 1 DFAF Cc1ccc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2c1 3911750 XXTAFUUJPPKZQF-UHFFFAOYSA-N 300.402 2.931 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H](CO)[C@@H](C)CC 4215784 UXJIXVLFHHVKEO-ZQIUZPCESA-N 312.454 2.873 0 1 DFAF O=C1Sc2cc3ccccc3cc2C(=O)N2CSC[C@H]12 6584541 FNQVLJBMDOWNSO-GFCCVEGCSA-N 301.392 2.987 0 1 DFAF CC=C1CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@@H]2C(=O)OC 2356624923 UIAQMVWTUPATMZ-VMDGZTHMSA-N 324.424 2.980 0 1 DFAF CC[C@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1Cl 26008964 NDPKGRUUMYGIRP-ZDUSSCGKSA-N 314.172 2.609 0 1 DFAF O[C@@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(F)c4)c23)C1 224903003 BEHWSSWEKOLCEQ-CYBMUJFWSA-N 312.348 2.725 0 1 DFAF CCCCCCN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 84466300 AODMHLZMBQOETR-CALCHBBNSA-N 314.429 2.684 0 1 DFAF CCCCc1cc(CNC)cn1S(=O)(=O)c1ccccc1 84669265 GKYMHVFJAHNTTB-UHFFFAOYSA-N 306.431 2.787 0 1 DFAF O=C(NCc1ccc(CO)cc1)c1coc(-c2cccs2)n1 82081721 WZOXNLJZZQGACS-UHFFFAOYSA-N 314.366 2.825 0 1 DFAF CC1=C/C(=C\CCCN2CCCC[C@@]23C=C(C)C(=O)O3)OC1=O 238745110 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COC(=O)C(=O)C[C@]1(CC(C)C)NCCc2ccc(F)c(C)c21 962297763 LBYFCQYORGPHFR-SFHVURJKSA-N 321.392 2.653 0 1 DFAF O=C(O)c1cccc2c1CCN[C@H]2c1nc2ccc(F)cc2[nH]1 963127899 YRCJLXJNYAARNJ-OAHLLOKOSA-N 311.316 2.635 0 1 DFAF CCCCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1 169325006 YTYYCPOPXTUMLT-INIZCTEOSA-N 322.449 2.943 0 1 DFAF CS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C(F)(F)F)cc1 1772653836 CDCQVCWPAVTKNK-UHFFFAOYSA-N 316.304 2.561 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 13517771 GUGSXATYPSGVAY-BAYUOJMJSA-N 306.446 2.642 0 3 DFAF COc1ccc([C@H]2COc3c(C)c(O)cc(O)c3C2=O)cc1 14815043 QDPNXXWOKFBCPC-GFCCVEGCSA-N 300.310 2.774 0 1 DFAF endogenous,in-man CN(C)c1ccc(C(=O)Sc2cccnc2C(=O)O)cc1 169323681 OMQFDRSPXYTHJR-UHFFFAOYSA-N 302.355 2.778 0 1 DFAF c1ccc2sc(NC3=NC[C@]4(CN5CCC[C@@H]4C5)O3)nc2c1 208330858 YEDNHYAORODQHQ-BDJLRTHQSA-N 314.414 2.559 0 1 DFAF O=C(c1cc(C2CCCCC2)no1)N1C[C@H]2C[C@@H](O)C[C@H]2C1 1857609604 UVQSVEWDRSTFIX-BTTYYORXSA-N 304.390 2.565 0 1 DFAF C[C@@]1(C(=O)NCCOc2ccccc2)CON=C1c1ccccc1 2459981 UXRQUSQNZLCIBH-LJQANCHMSA-N 324.380 2.622 0 1 DFAF COc1ccc(C2=C[C@H](COC(=O)C(C)(C)C)OC2=O)cc1 5885021 OJSHUPBZJHTODU-CYBMUJFWSA-N 304.342 2.593 0 1 DFAF Cn1c2c(c3ccccc31)[C@H]1CCCC[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]21 17192341 SKKYVSNEQAPJDQ-KTQGLZRJSA-N 308.381 2.822 0 1 DFAF CC(C)(C)c1cc(C(=O)CS(C)(=O)=O)cc2c1OCC2(C)C 34494301 LYDKJGQLGATSPK-UHFFFAOYSA-N 324.442 2.881 0 1 DFAF CCOc1ccccc1C[C@@H](c1nccs1)N1CCNCC1 36093198 KURNFMGUSYWHLC-HNNXBMFYSA-N 317.458 2.731 0 1 DFAF Cn1c(-c2ccc3nccnc3c2)c(-c2ccco2)c(=O)n1C 45393449 ITVCDIDTNKWPHW-UHFFFAOYSA-N 306.325 2.594 0 1 DFAF Cn1c(=O)oc2cc(C3=C(c4ccccc4)C(=O)OC3)ccc21 58591621 NUOHQGMKHOIJFC-UHFFFAOYSA-N 307.305 2.599 0 1 DFAF CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(I)c1)C2 100009023 XHANNERZOZVNJM-IJLUTSLNSA-N 314.170 2.636 0 1 DFAF CCC[C@@H]1CC[C@](CCC)(n2c(=O)[nH]c3nc[nH]c3c2=O)C1 144261179 KDVDHEFNRCQNIQ-BZNIZROVSA-N 304.394 2.509 0 1 DFAF Cc1ccc(Nc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)nc1 299834547 YURLXVZUGKZJIM-UHFFFAOYSA-N 322.416 2.762 0 1 DFAF CC1=N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)O)ccc21 473155172 PQNOPLIZJHVXRU-MRXNPFEDSA-N 308.337 2.757 0 1 DFAF C[C@@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCCCO4)s1 587020720 AVIKEBKCWJDDCL-MRVPVSSYSA-N 317.370 2.901 0 1 DFAF NC(=O)c1cccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587034942 KIXUYSSEXUKUFV-LBPRGKRZSA-N 313.382 2.580 0 1 DFAF COc1cnc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1Cl 587064672 LWQVQGLLOUNZTL-UHFFFAOYSA-N 303.705 2.985 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3cncnc3[nH]2)c(N)cc1F 587136139 KGTIKGXOBSKYRG-UHFFFAOYSA-N 301.325 2.919 0 1 DFAF COC(=O)Nc1ccc(-c2nc3c(F)cnc(Cl)c3[nH]2)cn1 587244389 DKUOOBBEWPDEGF-UHFFFAOYSA-N 321.699 2.991 0 1 DFAF N[C@@H](c1nc2c(Br)cnc(Cl)c2[nH]1)C1CC1 587255693 NIOHSWJSSVXRAQ-ZCFIWIBFSA-N 301.575 2.784 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1nccnc1N)CC2=O 587472939 OQWNYCSOQYYGMA-QGZVFWFLSA-N 313.357 2.598 0 1 DFAF Clc1ccc2[nH]c(CNCCCN3CCOCC3)cc2c1 1772603937 JFPBOLVZOIRBNV-UHFFFAOYSA-N 307.825 2.633 0 1 DFAF C[S@@](=O)CCCCNC(=S)Sc1ccc(F)cc1 1857771350 SSIZXVAJARFSNM-GOSISDBHSA-N 305.465 2.951 0 1 DFAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1C 773575 NUTCLANHZGARCS-IINYFYTJSA-N 320.364 2.926 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)CCn2c(=O)oc3ccccc32)[C@@H]1C 3907386 BBELXVNTJQMTQU-BFHYXJOUSA-N 316.401 2.926 0 1 DFAF C1CCN2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@H]54)[C@H]2C1 101673421 MRLGBUWOAFGOBH-HKFDWYQHSA-N 315.505 2.813 0 1 DFAF O=C(O)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 26000616 CGEBRDJCQDVYMW-UHFFFAOYSA-N 313.382 2.907 0 1 DFAF O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1c1nc2ccccc2s1 64532245 ACEKGKJQZNBEAD-DJBIQUGXSA-N 310.378 2.998 0 1 DFAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@@H](C)[C@@](C)(O)C3 2356594481 ARRDBBNYVHXBPR-LZVRBXCZSA-N 316.353 2.694 0 1 DFAF CCOC(=O)c1coc(N2CCC([C@@H](C)N3CCCC3)CC2)n1 77438720 JXBXSANMMTUQFM-CYBMUJFWSA-N 321.421 2.552 0 1 DFAF COc1ccc([C@H](CO)[C@H](OC)c2ccc(O)cc2)cc1O 238773108 IOFCTFGFCBIVAN-WMLDXEAASA-N 304.342 2.570 0 1 DFAF O=C1Cc2cc(-c3cccc(Br)c3)ccc2C(=O)N1 653711593 WEYJREJYDHHJKZ-UHFFFAOYSA-N 316.154 2.929 0 1 DFAF COc1ccc(C=O)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587785761 BZJKSEGOMILLKP-UHFFFAOYSA-N 322.246 2.811 0 1 DFAF COc1nccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587171735 RVOXBNITWHPSNW-UHFFFAOYSA-N 315.304 2.563 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(F)c(F)c2[nH]1 587094663 SCFBSAMBQIYHNI-YFKPBYRVSA-N 307.222 2.971 0 1 DFAF C[C@@H](c1nc2c(O)nc(O)nc2[nH]1)c1ccccc1C(F)(F)F 587098254 PHNNBXFPWXTREV-ZCFIWIBFSA-N 324.262 2.935 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(OC)c1O)[C@@H](C2)C3=O 587441852 HYNFTNWIWGDPAO-SGTLLEGYSA-N 312.321 2.898 0 1 DFAF Cc1cc(Cc2nc3c(N)ncnc3[nH]2)ccc1Br 586975776 FWIBCRZXBWFVRI-UHFFFAOYSA-N 318.178 2.597 0 1 DFAF CC[C@]1(COC(C)=O)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962573054 MNQCZGKWZOJOKE-SGTLLEGYSA-N 321.417 2.749 0 1 DFAF O=C1NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@@H]2C[C@@H]12 168854085 ZESFDYAOVCZMFJ-CHWSQXEVSA-N 303.321 2.965 0 1 DFAF CN(C)C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O 5002590 UQCWWDSDYUFGML-FOIPXRHGSA-N 321.376 2.683 0 1 DFAF CN1C(=O)CCc2cc(-c3cncc4c3CCC[C@H]4N)ccc21 205058027 PNXQJOWNYRUIIT-QGZVFWFLSA-N 307.397 2.994 0 1 DFAF FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3 1857762239 VELKUFJRZQSDQI-OAHLLOKOSA-N 323.318 2.912 0 1 DFAF Cc1cccc(-c2nc3c(C(=O)NCCN(C)C)cccc3[nH]2)c1 1613470 ROTUHCRDNIKGHB-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF CCCCc1ccc(N2C(=O)c3cccnc3S2(=O)=O)cc1 1862028 SIEMFUFAXWYSGT-UHFFFAOYSA-N 316.382 2.773 0 1 DFAF CN[C@@H](c1cccc(O)c1)C(C)(C)C(=O)NCc1ccccc1 13917991 DLVNXVNKPOZNAC-KRWDZBQOSA-N 312.413 2.995 0 1 DFAF O=C(N[C@@H]1CCNC1)c1ccccc1-c1nc(Cl)cs1 49045492 FZIPWPAXUITAHC-SECBINFHSA-N 307.806 2.555 0 1 DFAF COC1=CC(c2ccc[nH]2)=N/C1=C\NC1Cc2ccccc2C1 58590517 AESCIVBPPDMGTL-PDGQHHTCSA-N 305.381 2.946 0 1 DFAF C/C(=C\CC[C@]1(CO)[C@H]2CC[C@@H](C)[C@H]3CC=C(CO)[C@@H]1[C@@H]23)CO 59779378 XWUIGIQNNFPWFK-HYOABCLHSA-N 320.473 2.915 0 1 DFAF COc1cc(CNc2ncnc3c2ncn3C(C)C)ccc1O 72109345 DWTUQFNDMGVRIB-UHFFFAOYSA-N 313.361 2.734 0 1 DFAF CCN1C(=O)CC[C@@H]1C(=O)NCc1c(Cl)cccc1Cl 95565240 DADAFKYPCAFHGG-GFCCVEGCSA-N 315.200 2.621 0 1 DFAF CCOP(=O)(CCC(=O)Nc1cccc(O)c1)OCC 96907970 VAMHVTWTAUXHQH-UHFFFAOYSA-N 301.279 2.987 0 1 DFAF CCC[C@H]1[C@H]2Cc3ccc(OC(C)=O)c4c3[C@]1(CCN2C)CO4 100810672 VFDCIDQDFGSNRQ-QMTMVMCOSA-N 315.413 2.919 0 1 DFAF CC1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101785955 HOWOCYUCVNPHDB-UHFFFAOYSA-N 324.384 2.500 0 1 DFAF Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1 145411923 TYUZGXHLSQZYAQ-UHFFFAOYSA-N 308.370 2.913 0 1 DFAF NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1 169711643 HUZWRILIHNBINL-HNXYLICVSA-N 316.348 2.596 0 1 DFAF in-vitro O=C1C=CCCN1C(=O)/C=C/c1ccc(Br)cc1 204935397 QAPZOSIFGGEQJQ-RMKNXTFCSA-N 306.159 2.777 0 1 DFAF CC(C)[C@@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)N(C)C 587198913 QIDITUJBJWMAHP-INIZCTEOSA-N 304.438 2.762 0 1 DFAF CCc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587398421 CPVWVXHTQVZLGE-IBGZPJMESA-N 322.364 2.952 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4ncccc4C1)[C@@H](C2)C3=O 587434911 AHPUSEUWXLHBPK-LIRRHRJNSA-N 307.349 2.765 0 1 DFAF COc1cc2c3c(c1)O[C@](Cc1ccccc1)(C(=O)O)[C@@H](C2)C3=O 587447614 UDUIJBSCNBJZSQ-LIRRHRJNSA-N 324.332 2.509 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](Nc1ccccc1)CCC3 587553900 HWLGGPCOZKJJNB-ZDUSSCGKSA-N 308.341 2.926 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(CO)C2)N1 587829023 VLNVVTZYTVRFEV-NQTXRORDSA-N 314.198 2.720 0 1 DFAF CC[C@@]1(C[C@@H]2CCCO2)NCCc2ccc(C(=O)N(C)C)cc21 962933220 SRBPMOAPOCAZNA-LPHOPBHVSA-N 316.445 2.709 0 1 DFAF CC=C1[C@H]2CCN3CC[C@@]4(c5ccc(O)cc5N(C(C)=O)[C@@H]4C2)[C@@H]13 2356400005 NCTWPRZCDIIISP-HAEOHBJNSA-N 324.424 2.809 0 1 DFAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@@H](C)[C@]21C 2356450610 BJZDFNTVEARZNU-MYCRDPJTSA-N 320.385 2.551 0 1 DFAF COc1cc2c(cc1OC)[C@H]1[C@H]3C(=CCN3CC2)C=C[C@H]1OC 2356566398 GMFNJYPJDDUALV-ATZDWAIDSA-N 313.397 2.539 0 1 DFAF CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3C[C@H]4CC[C@@]3(CC[C@@H]12)C(=O)[C@@H]4O 2356596849 QSZGCWBXURYWIN-HJGYNPFGSA-N 306.446 2.930 0 1 DFAF CCCCOc1ccc(-c2nnn([C@@H](C)C(=O)OCC)n2)cc1 4130081 UKWJCZGGDPFBFK-LBPRGKRZSA-N 318.377 2.643 0 3 DFAF CCOc1ccc(Cl)cc1-c1cc(C(=O)NCCOC)[nH]n1 61927333 OXNYPNSYBLPSFW-UHFFFAOYSA-N 323.780 2.505 0 3 DFAF Nc1nc(N)c2nc(Sc3ccc4ccccc4c3)cnc2n1 25964731 CQSNOLHCEIHDLG-UHFFFAOYSA-N 320.381 2.889 0 1 DFAF COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1[C@@H](O)O2 29043402 LSNNTKQFXCQDCI-SFHVURJKSA-N 309.321 2.895 0 1 DFAF CN1C[C@H](F)[C@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356302261 PYCVCJZIBWPBQB-JOYOIKCWSA-N 317.286 2.750 0 1 DFAF COc1cc(OC(C)=O)c2c(O)c3c(cc2c1)C[C@H](C)OC3=O 2356611089 INBPFJKSFBNMJS-QMMMGPOBSA-N 316.309 2.581 0 1 DFAF CCCC(=O)N1CC[C@@]1(C)C(=O)NCc1ccc(SC)cc1 61896415 PIRFYKJZLVYHNJ-KRWDZBQOSA-N 320.458 2.816 0 3 DFAF CN1[C@@H](Cc2ccccc2)[C@H](O)C[C@H]1CCCCCC(=O)O 2356797929 OPWWWRSNMOKTDE-IXDOHACOSA-N 305.418 2.698 0 1 DFAF CC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 1678398 XSQDFRPRMRYUHM-DYVFJYSZSA-N 309.413 2.562 0 1 DFAF biogenic,in-vitro O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCCO 216266234 IPKYPTDOBPLFJT-CVEARBPZSA-N 318.454 2.856 0 1 DFAF O=C1CCNC(=O)c2c1ccn2-c1ccc(C(F)(F)F)cc1 72175539 WNKUWXZNXJKFHV-UHFFFAOYSA-N 308.259 2.812 0 1 DFAF CC(=O)Oc1ccc(OC(C)=O)c2c(OC(C)=O)cc(C)cc12 14592462 CSUGTSQGKQZYPZ-UHFFFAOYSA-N 316.309 2.924 0 1 DFAF biogenic CNC[C@H](O)c1ccc(O)c2c1C[C@H](Cc1ccco1)CC2 85510732 RCGDGVVEDKLWSN-SGTLLEGYSA-N 301.386 2.586 0 1 DFAF biogenic,in-vitro COc1c(OC(C)=O)c2c(c3oc(=O)ccc13)C(C)(C)[C@@H](C)O2 238771836 MRCNHKDHJOLFDP-MRVPVSSYSA-N 318.325 2.785 0 1 DFAF COc1cc2nc(-c3cccc(NC(N)=O)c3)[nH]c2cc1F 587241266 AICKRNZAUDUCQQ-UHFFFAOYSA-N 300.293 2.868 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nc(F)ccc1F)[C@@H](C2)C3=O 587426292 AYWVMKADKASVRG-FVMDXXJSSA-N 303.264 2.857 0 1 DFAF C[C@@]1(c2cnc[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590249 SAPCDKYTASJQPZ-YJBOKZPZSA-N 322.320 2.992 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 587405805 YSNOIBKNHJFQKD-BHQWZZQESA-N 313.397 2.852 0 1 DFAF N=c1[nH]cc2nc(-c3cccc(-c4ccc(O)cc4)c3)nc-2[nH]1 586899328 YHHUPRTZWROZEB-UHFFFAOYSA-N 303.325 2.757 0 1 DFAF CCCn1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962911127 OXWATGJOZHIEMZ-GOEBONIOSA-N 302.349 2.726 0 1 DFAF CC(C)=CCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169316535 NYFVOIINPYVQRY-UHFFFAOYSA-N 323.352 2.882 0 1 DFAF COC(=O)c1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1 103300851 QFOVBCHWFLWCSZ-UHFFFAOYSA-N 316.357 2.776 0 1 DFAF C[C@]1(O)CCC[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3 100775056 NICDFCNOCPZHTJ-ZXVGSPHGSA-N 308.462 2.867 0 1 DFAF endogenous,in-man CCOC(=O)[C@@H]1[C@@H](c2ccc3c(ccn3C)c2)C[C@@H]2CC[C@H]1N2 27551420 BJTGUIKOBLWLCF-BVIKNXMNSA-N 312.413 2.966 0 1 DFAF C[C@@H]1NC(NC[C@@H]2COc3ccccc3O2)=Nc2ccccc21 29130999 SPAQCQRKVLKZDS-QWHCGFSZSA-N 309.369 2.768 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(c3ccccc3)[C@@H]12 2356687132 GCFSRBVUNCDLNH-KCQAQPDRSA-N 320.414 2.714 0 1 DFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21 116369977 ZJBBCZAWPDDFJH-UHFFFAOYSA-N 302.422 2.771 0 1 DFAF COC[C@@H](C)C[C@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243217 SZNKWUZRWDXZNK-SCLBCKFNSA-N 302.418 2.805 0 1 DFAF Cc1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2 45245469 PBLRFFNGKFTDRQ-UHFFFAOYSA-N 316.162 2.563 0 1 DFAF O=c1cc(-c2ccccc2)c2ccccc2n1C[C@H]1CNCCO1 95586635 NCANIKGDAMBPHY-MRXNPFEDSA-N 320.392 2.657 0 1 DFAF Cc1ncsc1CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587028541 VUAUYZYMDPZRBP-UHFFFAOYSA-N 321.427 2.517 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnn(C)c1C(F)F)[C@@H](C2)C3=O 587420855 HWVUJTHVAKJOBL-BJOHPYRUSA-N 320.295 2.855 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586885794 NYXXQIQHOFFVDB-NTZNESFSSA-N 310.353 2.988 0 1 DFAF C[C@@]1(c2ccc(F)c(O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962891537 BYAHOFAVEHEKPD-YOEHRIQHSA-N 319.307 2.533 0 1 DFAF Fc1ccc([C@H]2[C@@H](c3ccncc3)N[C@@H]3SCCN32)cc1 169299247 XGMVHNIBSBJMQP-PMPSAXMXSA-N 301.390 2.939 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(Cc2ccc3ccccc3n2)C1 1857611323 NASOKBNJLNYULW-IBGZPJMESA-N 311.429 2.973 0 1 DFAF NS(=O)(=O)Oc1ccc2c(c1)CC[C@H](C1CCCCC1)O2 13491356 BRXDSFPURDLNJC-CQSZACIVSA-N 311.403 2.543 0 1 DFAF O=C(Cn1ccnc1)Nc1c2c(nc3ccccc13)CCCC2 595939 PKEOTYNTTIOPTK-UHFFFAOYSA-N 306.369 2.949 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@H]2O 2356438419 FNICIUSFFWRLFW-SWBZIKIXSA-N 308.462 2.722 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)N1CCc3cc(F)ccc31)C2 29561455 BPBDFFZTMLGKNW-GOOCMWNKSA-N 303.381 2.523 0 1 DFAF CC1(C)O[C@H]2[C@@H](c3ccccc3)[C@H]([C@H]3COC(C)(C)O3)O[C@@H]2O1 105524556 UJSIRMJMPVXSDV-OLMNGRFOSA-N 320.385 2.798 0 1 DFAF COc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1 118569417 UIWDDVVKDAINHT-UHFFFAOYSA-N 308.293 2.915 0 1 DFAF COc1ccc(C(=O)c2c(Cl)cc3n2CC[C@H]3C(=O)O)cc1 27881845 KJHBKJZHYYKKEP-LLVKDONJSA-N 319.744 2.953 0 1 DFAF CC(=O)O[C@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=CC(C)(C)C1 2356564590 VKGWZSVUBOPCEY-WMLDXEAASA-N 310.390 2.837 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@@H]([C@@H](C)O)OC2 2356794623 IAFUMQZVDAURPY-JLZZUVOBSA-N 306.402 2.994 0 1 DFAF COCCNc1cc(-c2ccccc2CCN)c2cc[nH]c2n1 72146230 HKKVNCWRYOLGPS-UHFFFAOYSA-N 310.401 2.789 0 1 DFAF COCCN(CCOC)Cc1coc(-c2ccccc2C)n1 72103228 RDOIDNTYVNCBNQ-UHFFFAOYSA-N 304.390 2.745 0 1 DFAF NC(=O)C[S@@](=O)Cc1ccccc1-c1cccc(Cl)c1 73310677 DQOBZFILTLTMKJ-HXUWFJFHSA-N 307.802 2.741 0 1 DFAF CN(C)c1cc2c(N(C)C3Cc4ccccc4C3)ncnc2cn1 40899302 NNMBCEAGVMXJQM-UHFFFAOYSA-N 319.412 2.694 0 1 DFAF Cc1cnc(N2CCCN(C)CC2)nc1NCc1ccccc1 82202006 OROAEVLPMINJQK-UHFFFAOYSA-N 311.433 2.539 0 1 DFAF COc1cc2c(cc1Cl)Cc1cc3c(O)nc(O)nc3nc1-2 587369307 ZSIHWTGSDKSXBM-UHFFFAOYSA-N 315.716 2.669 0 1 DFAF COC(=O)c1ccnc2nc(C(=O)CCc3ccccc3)[nH]c12 587954423 UBXWHIURQZSFGO-UHFFFAOYSA-N 309.325 2.560 0 1 DFAF Nc1nccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c12 587259074 WPVKYENIJGZEIR-AWEZNQCLSA-N 303.369 2.936 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(C(C)=O)n1)[C@@H](C2)C3=O 587436694 UJBMXFNAXFQQNR-ORAYPTAESA-N 323.348 2.956 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc[nH]2)N1 587792040 OAPDGSMEORFILR-KRTXAFLBSA-N 310.170 2.935 0 1 DFAF CC(C)(C(=O)n1nc2cc1Oc1ccc(F)cc1-2)n1cncn1 587875328 JNFZVYCEBSNUOB-UHFFFAOYSA-N 313.292 2.462 0 1 DFAF CC[C@@H](O)Cn1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868263 JWNAPLBWHATAET-SNVBAGLBSA-N 315.295 2.743 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NC1CC1 587872182 JTHLOVGVKMSVEM-UHFFFAOYSA-N 305.378 2.973 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(C)c1nnn(-c2ccccc2)c1C 963067183 HWKACBBACCPPEQ-IBGZPJMESA-N 319.412 2.688 0 1 DFAF Cc1cc(C(=O)N[C@H](C)c2cccc(O)n2)ccc1-c1cn[nH]c1 1772629772 JIKXBQFIZHCFMI-GFCCVEGCSA-N 322.368 2.977 0 1 DFAF CN(c1ccccc1)S(=O)(=O)c1ccc(O)c2ncccc12 1772594129 JWUUUTIHMPTMTA-UHFFFAOYSA-N 314.366 2.766 0 1 DFAF O=C(O)c1csc(-n2nc(-c3cc(F)cc(F)c3)cc2O)n1 1772650854 ISVTXETUDSDOCV-UHFFFAOYSA-N 323.280 2.678 0 1 DFAF O=C(c1ccccc1)N1CCn2nc(-c3ccncc3)cc2C1 1857535040 JJFUWLWMRSDLID-UHFFFAOYSA-N 304.353 2.601 0 1 DFAF C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1 427007 KFJDTPDUAKJECQ-INIZCTEOSA-N 306.431 2.688 0 3 DFAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NC3CCCCC3)=C[C@@H]2N1 101109495 XRCRSWYNICPEKY-JSGCOSHPSA-N 312.335 2.966 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)C[C@H](O)[C@H]12 61946802 QNVLAVBALZVBJN-QZBZEBMZSA-N 308.462 2.722 0 3 DFAF CCOC(=O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12 27560625 RZXBBYPSUNEEEG-UHFFFAOYSA-N 302.113 2.717 0 1 DFAF O=C1OC[C@@H]([C@H](O)/C=C/C2CCCC2)N1C(=O)C1CCCC1 73196367 LQGOYZQNGPTXHB-LWLVDVGCSA-N 307.390 2.631 0 1 DFAF CCOC(=O)[C@@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439770 CWOWQYYYNRLBHS-ZEWFUEFWSA-N 316.353 2.545 0 1 DFAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cnnc(O)c2[nH]1 587928240 ZDYHELUEZNEXTG-SNVBAGLBSA-N 314.345 2.618 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCCO 587611406 SWFFNMFVGWRPJY-GOEBONIOSA-N 314.337 2.885 0 1 DFAF CCNC(=O)CCc1nc2cc(Br)cc(F)c2[nH]1 587229755 CMMHZAKKTKDFRV-UHFFFAOYSA-N 314.158 2.533 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1nccc(OC)n1)CC2=O 587489469 MGPLTEMDEFBISC-AWEZNQCLSA-N 314.341 2.850 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@H](C)[C@H]1C 587483623 FZQCUGZRQVIHGZ-YHTYYEMMSA-N 304.342 2.630 0 1 DFAF Oc1nc(S)nc2[nH]c(CSCc3ccsc3)nc12 587025418 KNQGNYVIQKLYPN-UHFFFAOYSA-N 310.429 2.842 0 1 DFAF CN1CCc2cnn(C)c2[C@H]1c1cc2ncnc(Cl)c2s1 963953628 BNQQLBDELVQSCO-GFCCVEGCSA-N 319.821 2.656 0 1 DFAF Cc1cncc(-c2ncnc3c2cnn3CCN2CCCCC2)c1 207168767 BHJIKILRNQRQRR-UHFFFAOYSA-N 322.416 2.683 0 1 DFAF CN(CC[C@H](N)C(=O)N1CCCCC1)Cc1ccc(Cl)cc1 13561247 URTZVTGXBHKFLU-INIZCTEOSA-N 323.868 2.502 0 1 DFAF COC(=O)c1c(C(=O)O)cc(OCC=C(C)C)c(C)c1OC 200015590 JHZWDWULMWXMAU-UHFFFAOYSA-N 308.330 2.833 0 1 DFAF Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cn1 1351503 CWOQGCWNMLFAMA-UHFFFAOYSA-N 324.384 2.663 0 3 DFAF COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1 1496417 HOXZOOVSEXKIKG-UHFFFAOYSA-N 306.343 2.652 0 1 DFAF CC[C@H](CO)/N=C\C1=C(O)[C@H](C(=O)c2ccccc2)CCC1=O 102322120 CZBUGKDYZVVMSA-FHVOKCROSA-N 315.369 2.502 0 1 DFAF COCc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100807703 FPYNCGMZNCQFLM-HUUCEWRRSA-N 303.406 2.580 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946634 MSVWOZQPSNZAGP-YPQZYRTGSA-N 306.446 2.642 0 3 DFAF O=C(O)[C@H](O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 64633535 WUWWQOPSMGVQAG-QGZVFWFLSA-N 311.337 2.735 0 1 DFAF in-vitro Cn1cc(-c2ccc3c(c2)Cc2n[nH]nc2-3)c(-c2ccncc2)n1 71411080 WDPJGYJZRAJVLM-UHFFFAOYSA-N 314.352 2.838 0 1 DFAF CO[C@@H]1C=C[C@@H]2CCN3C[C@@H](OC)c4ccc(O)cc4[C@@]23C1 14558656 NUUYSVVQANCQCR-AXYPVASZSA-N 301.386 2.585 0 1 DFAF biogenic O=C(Nc1ccc(-c2ccncc2)c(-n2cccn2)n1)C1CC1 49032755 VMGPVLWIPVWYKM-UHFFFAOYSA-N 305.341 2.678 0 1 DFAF Cc1nnc2n(c1=O)-c1ccc(Oc3ccccc3)cc1CC2 40913990 WWLNRFDXAOYOAG-UHFFFAOYSA-N 305.337 2.827 0 1 DFAF COC(=O)c1cc(CCc2ccc3c(c2)OCO3)ccc1O 40428692 JBDBTAYGCTZWMI-UHFFFAOYSA-N 300.310 2.693 0 1 DFAF COc1nc(N)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12 222317730 AUHZWZZQQBRYMA-UHFFFAOYSA-N 309.251 2.630 0 1 DFAF C=Cc1nn2c(CCC(=O)c3nc4ccccc4[nH]3)nnc2s1 95590750 AHADLLHEMPTTHQ-UHFFFAOYSA-N 324.369 2.521 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@](C)(C(=O)CCO)[C@H]1C(=O)O 257540251 SFTQDPVLDKOILY-QMPZMFBWSA-N 308.418 2.903 0 1 DFAF endogenous,in-man O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ncc[nH]c-2n1 587109929 XICHUFVIPFGUAE-UHFFFAOYSA-N 308.219 2.689 0 1 DFAF N[C@]1(c2nc3ccc(CCO)cc3[nH]2)C[C@@H]1c1ccccc1F 587154340 DNDABBQFFBLWNX-FZKQIMNGSA-N 311.360 2.578 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587053582 FVTGTEXHKASGBP-UHFFFAOYSA-N 324.745 2.836 0 1 DFAF CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3cccc(F)c23)cn1 587635221 FGNMCACLLBKSFC-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF C[C@]1(c2nc3ccnc(O)c3[nH]2)C=C(c2ccccc2F)NO1 587153860 AVIFCGZJXJYUCL-MRXNPFEDSA-N 312.304 2.594 0 1 DFAF CN1CCc2c(Br)cccc2[C@]1(C)c1cnccn1 963289602 OIWBPIVWGHSWKQ-OAHLLOKOSA-N 318.218 2.991 0 1 DFAF Cn1ncc2c(NC3CC3)nc(Nc3ccc(F)c(F)c3)nc21 1772612929 FRFOKOBIFWUSAT-UHFFFAOYSA-N 316.315 2.959 0 1 DFAF Cc1cc(C)nc(CCNc2nncc(-c3cc(C)oc3C)n2)n1 11933388 WIBZKPVRJYQRAW-UHFFFAOYSA-N 324.388 2.810 0 1 DFAF C[C@@](O)(C(=O)Nc1ccccc1Br)C(F)(F)F 13808648 AVIBHWXBXPFMLQ-SECBINFHSA-N 312.085 2.701 0 1 DFAF Nc1nc2c(Cc3ccc(Cl)c(Cl)c3)c[nH]c2c(=O)[nH]1 13861140 FVPGRDMKNFHMAJ-UHFFFAOYSA-N 309.156 2.731 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@H]1CC(=O)[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)[C@@H]3O 104377172 SSTASBUCOHAYRJ-NVLZJKQDSA-N 318.457 2.787 0 1 DFAF in-man COc1[nH]c(=O)c(C(=O)[C@H](C)CCC=C(C)C)c(O)c1OC 49111891 NMAQBYWJDMEXOY-SNVBAGLBSA-N 309.362 2.663 0 1 DFAF C[C@@H](N)c1nc(O)c2oc3ccc(Br)cc3c2n1 84669851 LGRJHSGKEBRDHI-RXMQYKEDSA-N 308.135 2.864 0 1 DFAF CCCN(CCC)c1ncnc2[nH]c3ccc(C(N)=O)cc3c12 137435580 YLOCKWIGSOZLSD-UHFFFAOYSA-N 311.389 2.836 0 1 DFAF CCN(CC)c1ccc(C(=O)NC(=O)c2ccccc2O)cc1 84711720 UXPVQMHGPWMHKO-UHFFFAOYSA-N 312.369 2.809 0 1 DFAF OC[C@@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@@H]1OCc1ccccc1 254194392 YIRCGTPRDKWRHB-MANSERQUSA-N 312.365 2.603 0 1 DFAF O=[S@@]1N=C(Nc2cc(Cl)cc(Cl)c2)C(NC2CC2)=N1 253698779 HABWCNRZOJLYJT-IBGZPJMESA-N 317.201 2.547 0 1 DFAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccnc(N)c2[nH]1 587927080 NVTPNOASCWAUSZ-NSHDSACASA-N 312.373 3.099 0 1 DFAF COC(=O)c1ccnc2[nH]c([C@@H]3Cc4cc(F)ccc4O3)nc12 587174682 RFBGJBZJGHANGP-LBPRGKRZSA-N 313.288 2.560 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccccc3/C=C\C(=O)O)nc12 586879645 MGJWLWXYWZFXKA-SREVYHEPSA-N 323.308 2.509 0 1 DFAF COc1cc(Cl)ccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587066184 HQWNCLFSONXMIP-UHFFFAOYSA-N 310.144 2.699 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc12 587162016 GMJGXFKDFDCXHA-RKDXNWHRSA-N 302.334 2.757 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2CO)N1 587826738 LMXMIUNSLGZYDF-IPURGOFSSA-N 314.198 2.720 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCCO)O2 587400617 RFLGRVNCHTXZIY-QGZVFWFLSA-N 313.353 2.655 0 1 DFAF CCOC(=O)/C=C(/c1ccccc1)[C@H](C)N(C)CC(=O)OCC 13584716 CBFVBEMCWJYACH-AOHITCTBSA-N 319.401 2.517 0 1 DFAF CNC(=O)/C=C/C(C)=C/[C@@H](C)C(=O)c1ccc(N(C)C)cc1 14770287 MOIJZGIUQNRPTH-YCVBRQMHSA-N 300.402 2.820 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169351904 XHSWNAWNVXTEEN-XPKDYRNWSA-N 313.353 2.583 0 1 DFAF CC1(N=c2[nH]c(-c3cc[nH]c4nccc3-4)nc3cnccc23)CC1 1857612024 SKCVLFAHPHRYTM-UHFFFAOYSA-N 316.368 2.906 0 1 DFAF CC(=O)NC1=NN(C(C)=O)[C@@H](c2cccc3ccccc23)S1 1857655460 AGURRIIJTDWVFX-OAHLLOKOSA-N 313.382 2.841 0 1 DFAF CCN1C=CC=C2C1=Nc1cc(C)c(C)cc1N(C)S2(=O)=O 6384989 IQVMVYVOXRYJOA-UHFFFAOYSA-N 317.414 2.846 0 1 DFAF CCOCCc1c(C)c(O)c2c(c1COCC)C[C@@](C)(CO)C2 59131553 ONNQZXKALMLUSK-LJQANCHMSA-N 322.445 2.913 0 1 DFAF O[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc32)c2ccccc21 28635620 NCMPGHROBIEGOF-CABZTGNLSA-N 300.749 2.701 0 1 DFAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(OC)cc3)C=C[C@H]21 2356853578 RHORJJQIUJRVCO-MCIONIFRSA-N 302.326 2.613 0 1 DFAF Fc1cccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)c1 34865629 FQMPBXBSOQRKSF-GFCCVEGCSA-N 313.336 2.540 0 1 DFAF CC(C)[C@H]1CN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1 35075247 BTRFDIDXXQFHRA-RGIVZKHGSA-N 302.462 2.988 0 1 DFAF CC(C)C[C@H](NC(=O)c1conc1-c1ccc(F)cc1)C(=O)O 45324303 SXPNLOOISSUUPC-ZDUSSCGKSA-N 320.320 2.710 0 1 DFAF CC(C)(C)NCCCNC(=O)c1ccc(Br)cc1 261154268 POXHZRXWCGLDNF-UHFFFAOYSA-N 313.239 2.957 0 1 DFAF O=S1(=O)N[C@@H]2CCCN2c2c(-c3ccoc3)cc(Cl)cc21 299824573 BLIOCPNQRANENQ-ZDUSSCGKSA-N 324.789 2.818 0 1 DFAF N=c1nc(-c2ccccc2)[nH]n1-c1ncnc2cc(Cl)ccc12 653794466 YQCYGIAATKKLPD-UHFFFAOYSA-N 322.759 2.943 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(O)ccc3c1OCO3)O2 587408704 NUXVUOXNQKHGES-AWEZNQCLSA-N 313.309 2.718 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)OC(C)C)[C@@H](C2)C3=O 587438290 FBMDRXKCKALITH-SJCJKPOMSA-N 304.342 2.543 0 1 DFAF CCN(CC)CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428622 LBYQKAPWNQTDOR-KDOFPFPSSA-N 303.402 2.933 0 1 DFAF COc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1 587435406 FFUUYOHTGKKYGC-FZKQIMNGSA-N 311.337 2.762 0 1 DFAF O=C(O)c1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1F 586895281 DAJAQEJLDFOFCZ-UHFFFAOYSA-N 318.348 2.985 0 1 DFAF Oc1nc(O)c2cc(Cc3ccccc3)c(C(F)F)nc2n1 587368007 FSWWUJBPXGMBSG-UHFFFAOYSA-N 303.268 2.964 0 1 DFAF CN(C)C(=O)Cc1nc2ccc(SC(F)(F)F)cc2[nH]1 587197008 GGCYRHUVEZLBBL-UHFFFAOYSA-N 303.309 2.806 0 1 DFAF Cc1c(F)ccc2c1[C@@H](c1ccc(O)c(C(=O)O)c1)NCC2 962295533 DYKLKVVDFMYXGZ-MRXNPFEDSA-N 301.317 2.773 0 1 DFAF CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC 1772604340 SUWGSOWBOQFQSH-UHFFFAOYSA-N 313.386 2.836 0 1 DFAF CC[C@@H](C)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 13397340 NGCDCAZRAVJIKV-AYJWMTRPSA-N 302.418 2.759 0 1 DFAF CCOc1ccc(N2C(=O)C[C@H](N3CCCCCC3)C2=O)cc1 18004919 LTXJYAOVQORNSK-INIZCTEOSA-N 316.401 2.593 0 1 DFAF CS(=O)(=O)Nc1cc(-c2ccc3c[nH]nc3c2)cnc1Cl 1857540126 VJFXXXLYNBTXQD-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF CNC(=O)c1csc([C@H](O)c2cccc(C(F)(F)F)c2)n1 1857620334 DMKODIFUBMTMER-SNVBAGLBSA-N 316.304 2.603 0 1 DFAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@@H](CO)[C@@H](C)CC 4215783 UXJIXVLFHHVKEO-GRDNDAEWSA-N 312.454 2.873 0 1 DFAF CCC(=O)N(c1ccc(OC)c(OC)c1)[C@H]1CCC[C@H]1N(C)C 28237800 WFCICURBVARYAI-CABCVRRESA-N 320.433 2.930 0 1 DFAF COC(=O)C=CC=C[C@@H](O)CC=CCCC[C@@H](C)OC(C)=O 2356444053 IHWLIPULVCVMGO-ZBFHGGJFSA-N 310.390 2.701 0 1 DFAF CCOC(=O)[C@@H]1C[C@H](OSC)[C@H]2OC(CC)(CC)O[C@@H]2C1 2356521323 SCHJNOIKKOXIPF-RNJOBUHISA-N 318.435 2.923 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@@H](O)CCCCC2 6018211 SMFDUNDNVFMERG-AAEUAGOBSA-N 308.374 2.814 0 1 DFAF biogenic CN1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3 40410565 FMNUYUVZQXAOTK-MRXNPFEDSA-N 311.381 2.515 0 1 DFAF CO[C@@]1(C)Oc2c1ccc(-c1c(O)ccc(C(C)=O)c1O)c2O 238768983 VVALLMRFCRQNSH-KRWDZBQOSA-N 316.309 2.885 0 1 DFAF C[C@]12C[C@]34CC[C@@H]5C(CO)(CO)[C@H](O)CC[C@@]5(C)[C@@H]3C[C@H]1[C@H]2C4 95919209 AFGDEAFJDXIVRK-KWFAWWAESA-N 320.473 2.581 0 1 DFAF biogenic,in-vitro COc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(Cl)n1 587083681 GCXAMCNQFFIXTK-UHFFFAOYSA-N 303.705 2.985 0 1 DFAF CC(C)[C@H](c1nc2cc(N)ncc2[nH]1)N(C)C(=O)OC(C)(C)C 587197174 AALOZVNWNMOKMP-CYBMUJFWSA-N 319.409 3.104 0 1 DFAF C[C@H]1CCc2sc(-c3nc4c(O)nc(O)nc4[nH]3)cc2C1 587033167 GCXPYLQYCBFJGS-LURJTMIESA-N 302.359 2.617 0 1 DFAF COC(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586900858 DZCWLGRCRPTXIL-BBRMVZONSA-N 308.337 2.919 0 1 DFAF Cc1nc(C2CC2)sc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587013090 WXZGOERDBWMJAI-UHFFFAOYSA-N 323.385 2.848 0 1 DFAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc([C@H](N)N=O)cc3)nc2c1 957950708 TXZWYKQXGVYKAX-KGLIPLIRSA-N 310.317 2.677 0 1 DFAF O=C(O)[C@@](F)(Cc1ccc(-c2ccccc2)cc1)P(=O)(O)O 1772600350 ZZRFBTOWYTVBMJ-OAHLLOKOSA-N 324.244 2.824 0 1 DFAF CC(=O)CNc1nc(-c2ccccc2)nc2nc(C(C)C)cn12 13492008 ITKMYMMFUQHXGN-UHFFFAOYSA-N 309.373 2.916 0 1 DFAF Fc1ccc(-c2cn(-c3ccc([C@@H]4CNCCO4)cc3)nn2)cc1 205122415 LDTOYTSMHSLKNJ-SFHVURJKSA-N 324.359 2.734 0 1 DFAF COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccccc3C(=O)C(=O)[C@@H]12 3959969 XQLKPDDGGMEWNN-BPQIPLTHSA-N 300.354 2.689 0 1 DFAF biogenic CCOc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 5549806 RXPRTPLKUKKLMV-JLUCKKNBSA-N 301.342 2.547 0 1 DFAF CC(C)CC(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 14617015 ZNTRFYBQZJQJRD-OFAQMXQXSA-N 300.402 2.811 0 1 DFAF CCCN1CCc2nc(Nc3ccc4c(c3)OCO4)ncc2C1 15779152 WBVFABKHRXKVRG-UHFFFAOYSA-N 312.373 2.717 0 1 DFAF CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)C1CCCC1 42966863 ZWVFCXAGLPMNES-UHFFFAOYSA-N 308.309 2.611 0 1 DFAF Cc1cccc(NC(=S)NCc2nc(Cl)cnc2N)c1 71294905 BPOXGDXNXMGKPJ-UHFFFAOYSA-N 307.810 2.507 0 1 DFAF O=c1c(-c2ccco2)nnc2n1CCN2c1ccc(Cl)cc1 72116402 BEKNSOYWIPPWQY-UHFFFAOYSA-N 314.732 2.703 0 1 DFAF COc1ccc(-c2cc(C[C@@H](C)O)ccc2O)cc1C[C@@H](C)O 72142320 NUXDOJPLSMOYCM-CHWSQXEVSA-N 316.397 2.914 0 1 DFAF O=C(Cc1cc(F)ccn1)c1cc(Oc2cncnc2)ccn1 96178184 PCAMZUWLHLBUKL-UHFFFAOYSA-N 310.288 2.623 0 1 DFAF COc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 101710710 LGXPKRSFNASKEC-CZIWCDLHSA-N 308.374 2.872 0 1 DFAF N=c1c(C(=O)Nc2nc3ccccc3s2)cnc2ccccn12 101917305 KXPHYRBZNAULHZ-UHFFFAOYSA-N 321.365 2.676 0 1 DFAF CC1(C)CCN(c2cnc(C#Cc3ccccc3)cn2)C(=O)N1 144356523 CDLJCCPBUAVWSC-UHFFFAOYSA-N 306.369 2.575 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(Cl)ccc1NCC3 587368204 FBAZQPVNDNPRDX-UHFFFAOYSA-N 314.732 2.724 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-n3ccnc3)nc1)O2 587389304 GNQSQZURCDMMRW-INIZCTEOSA-N 320.352 2.864 0 1 DFAF COc1cccc(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587393338 GIJYYPYPYYXFBX-GOSISDBHSA-N 312.369 2.947 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CC1COC1 587617820 QZUCBIPKPZMWJI-JKSUJKDBSA-N 312.321 2.759 0 1 DFAF Nc1nc(CC(=O)n2nc3cc2Oc2ccc(F)cc2-3)cs1 587875244 CATMFIFTXVLFBK-UHFFFAOYSA-N 316.317 2.717 0 1 DFAF COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCC2)O1 653831386 KNIODBCJGDWXDF-RDJZCZTQSA-N 303.402 2.718 0 1 DFAF CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccc(Cl)cc12 653873563 ZSCUVOKFVOJKMX-POSISGSJSA-N 317.772 2.915 0 1 DFAF N[C@@H](N=O)c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1 957950706 TXZWYKQXGVYKAX-KBPBESRZSA-N 310.317 2.677 0 1 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)C(=CS(=O)(=O)O)CC1 2356556510 DGQQFMFGQBQZSD-RBSFLKMASA-N 300.420 2.912 0 1 DFAF CC[C@@H]1[C@H]2CCN3CC[C@]4(C(=C2C(=O)O)Nc2ccccc24)[C@@H]13 2356765177 XKJUCFICKFIVIV-YHTXOTLWSA-N 310.397 2.823 0 1 DFAF CCCn1c(C)nc2c(NCCCCN(C)C)nc(C)nc21 7991889 QBQILITZKZACEH-UHFFFAOYSA-N 304.442 2.607 0 1 DFAF COc1ccc(CNc2nc(Cl)nc3c2ncn3C)cc1 26647387 GYUVVTPQUGKYGC-UHFFFAOYSA-N 303.753 2.637 0 1 DFAF CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccccc2)CC1 61930462 DRMRUVSXDLVFGP-OFAQMXQXSA-N 301.386 2.892 0 3 DFAF O=C(Nc1ccc([C@@H]2CCNC2)cc1)c1nc2ccccc2[nH]1 117725481 DYKAAAMXDNVBQZ-CYBMUJFWSA-N 306.369 2.892 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@H](CC(C)C)C(=O)O 2356708746 BDUIIOHQSYPXRT-SOUVJXGZSA-N 323.433 2.944 0 1 DFAF C[C@]12CC[C@H](O)CC1=C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356709667 OLPSAOWBSPXZEA-VKYUDHICSA-N 304.430 2.850 0 1 DFAF COc1cccc(CC(=O)Nc2ccc([C@@H]3CCNC3)cc2)c1 117730672 ZVCDUMVZKVZBGS-MRXNPFEDSA-N 310.397 2.953 0 1 DFAF CCOC(=O)c1[nH]nc(-c2ccc(Br)cc2)c1N 75422982 PKSWXIVVBYBVSD-UHFFFAOYSA-N 310.151 2.598 0 1 DFAF CN1O[C@@](C)(CC(=O)NCc2ccccc2)N=C1c1ccccc1 74373892 GVCAICXLZWRCAK-IBGZPJMESA-N 323.396 2.733 0 3 DFAF O=c1nc(N2CCOCC2)oc2ccc(-c3ccsc3)cc12 653687123 VEZPBZHXLMABNM-UHFFFAOYSA-N 314.366 2.753 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccn4nccc4c1)[C@@H](C2)C3=O 587435048 BDDYPQOSLRSVRJ-KBXCAEBGSA-N 306.321 2.832 0 1 DFAF Cc1cc2nc(C3(O)CCOCC3)[nH]c2cc1Br 586914222 XHDWFSTUVUUOHX-UHFFFAOYSA-N 311.179 2.632 0 1 DFAF Cc1nc(C(C)C)sc1-c1ccc2c(O)nc(O)nc2n1 587563381 GUQZUPAILVBDRV-UHFFFAOYSA-N 302.359 2.991 0 1 DFAF Cc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1Cl 587028274 OVDDYDQBHBZOBH-UHFFFAOYSA-N 306.778 2.911 0 1 DFAF COc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1C 587248994 DXIWDJVOWMPLMS-UHFFFAOYSA-N 311.341 2.751 0 1 DFAF N[C@H](CSCc1ccccc1)[C@@H]1CC(Br)=NO1 1857585559 MYEPJNRAEPHUGB-MNOVXSKESA-N 315.236 2.744 0 1 DFAF COc1cc2c(cc1OC1CCCC1)CN1C(=O)OC[C@@H]1C2 1772580412 FVPPHZRDQITENZ-ZDUSSCGKSA-N 303.358 2.894 0 1 DFAF COc1cc2c(cc1O)-c1cc3cc4c(cc3c[n+]1CC2)OCO4 14765599 HJIHDOAYFIWGPI-UHFFFAOYSA-O 322.340 2.793 0 1 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)CC(=O)C[C@]5(C)[C@H]3C[C@@H]1[C@@H]2C4 169303872 RKZINGVHBJRIMM-ZBDIRKKZSA-N 318.457 2.789 0 1 DFAF COCCC(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857569558 IKOCQBSJIXAKFW-UHFFFAOYSA-N 323.400 2.736 0 1 DFAF CC1(C)C[C@@H](C(=O)Oc2ccccc2C(=O)O)C(C)(C)N1[O] 1857747126 XLEXDYBPCWLXCO-NSHDSACASA-N 306.338 2.515 0 1 DFAF C[C@@H]1CC(=O)NCC/C=C\C[C@H](c2cccc(Cl)c2)NC1=O 100082681 BQYJBJSRDCMRBE-QADGWQRPSA-N 320.820 2.990 0 1 DFAF CN1CCN(c2ccc3nc(-c4ccc(O)cc4)[nH]c3c2)CC1 28373241 KJHNXBVXVRECOY-UHFFFAOYSA-N 308.385 2.687 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 36378623 PIXFHVWJOVNKQK-DKUYNMRHSA-N 306.446 2.930 0 1 DFAF COc1cc2c(cc1O)[C@@]13C[C@@H](OC)CC=C1CCN3CC2 6017800 FAVQBNOCBRPIRV-KBXCAEBGSA-N 301.386 2.593 0 1 DFAF biogenic COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2 6017896 PYIXHKGTJKCVBJ-LLVKDONJSA-N 300.310 2.848 0 1 DFAF biogenic Cc1ccccc1C1=NO[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]12 74377604 JSEUTQKGWLXZHH-HUUCEWRRSA-N 312.394 2.932 0 3 DFAF CN1CCC(Nc2nc(N)nc3c2CCCC32CCCC2)CC1 49109358 YVGDGPQLBMVCCO-UHFFFAOYSA-N 315.465 2.713 0 1 DFAF CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H](O)[C@@H]2O 136504543 NCPYROXCCSZQKY-ZZIRVTTQSA-N 308.418 2.743 0 1 DFAF O=c1cc(O)n(Cc2ccc(Cl)cc2)c(=O)n1C1CCCC1 96270111 MSYQGRALSRVCQE-UHFFFAOYSA-N 320.776 2.532 0 1 DFAF c1ccc(Cc2ccc(OCCN3C[C@H]4C[C@H]3CN4)cc2)cc1 253712046 REUJCDWOSJZIMX-MOPGFXCFSA-N 308.425 2.702 0 1 DFAF COc1ccccc1[C@@H]1N(c2ccccn2)C(=O)[C@@H]2CCCN21 250404645 RAESLCKIBMIEER-YOEHRIQHSA-N 309.369 2.600 0 1 DFAF CC(=O)NC1(c2nc3cccc(C(=O)O)c3[nH]2)CCC(C)CC1 587234649 SHFJTTVYCMUMHX-UHFFFAOYSA-N 315.373 2.803 0 1 DFAF COC(=O)c1ccc2nc([C@H](C)Sc3ncccn3)[nH]c2c1 586962625 SZOAHIWBHLHGJW-VIFPVBQESA-N 314.370 2.993 0 1 DFAF Cc1cc(=O)n2[nH]c(N[C@@H](C)c3cccc(Cl)c3)nc2n1 1772644598 VRLSCRMENFDKCX-VIFPVBQESA-N 303.753 2.553 0 1 DFAF Cn1ccnc1Sc1cnn(-c2ccccc2)c(=O)c1Cl 5635128 IXYFXIIBJCXTTP-UHFFFAOYSA-N 318.789 2.771 0 1 DFAF CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 6875464 KCDORLUSYZUNPF-LSDHHAIUSA-N 314.410 2.795 0 1 DFAF Nc1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1 29047231 YBIVOYNTSZZZBM-UHFFFAOYSA-N 305.341 2.911 0 1 DFAF CC(=O)c1cc2c(s1)[C@@H](N1CCCCC1=O)[C@H](O)C(C)(C)O2 27441488 CKWITAZYZMRUBT-HIFRSBDPSA-N 323.414 2.536 0 1 DFAF O[C@@H]1CCCC[C@H]1N1CCC(O)(c2ccc(Cl)cc2)CC1 28237167 NSSLJNISPRCIIP-HZPDHXFCSA-N 309.837 2.927 0 1 DFAF COc1ccc([C@](C)(O)c2nc(N3CC3)nc3ccccc23)cc1 1911577259 SJXLNAZXMMBYNP-IBGZPJMESA-N 321.380 2.714 0 1 DFAF CCCc1nc2ccc(NC(=O)c3ccc(OC)cc3)cn2n1 74387212 MZWGCZVZQHSGAO-UHFFFAOYSA-N 310.357 2.943 0 1 DFAF O=C1C(c2ccccc2)=C(c2ccccc2)C[C@H]2C[C@@H](O)CN12 84632833 GACPXUJNNKGFAD-IAGOWNOFSA-N 305.377 2.963 0 1 DFAF O=C1N(c2ccccc2)c2nc[nH]c(=O)c2[C@@H]2CCCCCN12 96935399 PTZQSCBKGJOMSB-ZDUSSCGKSA-N 310.357 2.959 0 1 DFAF Cc1nc(C)c(C(=O)Oc2cccc(/C=C/C(=O)O)c2)nc1C 473125506 QIMKRFGLQRFXRY-BQYQJAHWSA-N 312.325 2.719 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1COC(C)(C)O1)CC2=O 587481482 CEKJQZHTUGFKJY-GJZGRUSLSA-N 306.358 2.830 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(F)nc1F)[C@@H](C2)C3=O 587429323 UHCXFDHJXSCHJV-ZUZCIYMTSA-N 303.264 2.857 0 1 DFAF CC[C@@H]1OCCC[C@H]1c1nc2nc(Br)c[nH]c-2n1 586911505 LBRMUPZSJQURSY-SFYZADRCSA-N 311.183 2.740 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2c(C)nccc2[nH]1 586922667 QXMOJGNTUZSPGX-UHFFFAOYSA-N 301.371 2.727 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C)cnc2[nH]1)C(C)C 586932512 GLTUYQMREDWIAK-ZDUSSCGKSA-N 324.450 2.683 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccnc1NC(C)=O)[C@@H](C2)C3=O 587432046 JRWWYDYUNFRYRV-GUYCJALGSA-N 324.336 2.537 0 1 DFAF Cc1cc2c(cc1Cl)Nc1ncccc1N(C)S2(=O)=O 5930822 GJMGOWOGXFSRSX-UHFFFAOYSA-N 309.778 2.926 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1 1857555396 QWJGFXHJEQDQOM-SFHVURJKSA-N 319.408 2.917 0 1 DFAF COc1cc(C[C@H](C)N(C)C)c(OC)cc1Br 28015189 WXXRIBGUTSDGNE-VIFPVBQESA-N 302.212 2.959 0 1 DFAF CCOC(=O)[C@@H]1C(=O)C[C@@H](C(C)(C)C)N(N=O)[C@H]1C(C)(C)C 103219013 NVJYQDZZBOWRLL-YNEHKIRRSA-N 312.410 2.951 0 1 DFAF CC(C)NC[C@H](O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1 26016610 DIFPNTUPRBQRMJ-HNNXBMFYSA-N 317.433 2.938 0 1 DFAF CCCCNc1nc(SC)nc2c(Br)cnn12 26497167 VRFKJDGBBXNKMG-UHFFFAOYSA-N 316.228 2.821 0 1 DFAF O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccc(Br)cc1 103214580 FSFOPGJAFQHPSI-UHFFFAOYSA-N 323.175 2.534 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H](C[C@H]42)[C@@H]1[C@H]35 101699962 SSQDVMAIIMMISV-FIPQHMKWSA-N 309.409 2.994 0 1 DFAF Cc1ccc(Cn2c(C)c(C(=O)NCC(C)C)sc2=O)cc1 61928385 FYXIJEJCPVFBNR-UHFFFAOYSA-N 318.442 2.961 0 3 DFAF Cc1ccc(C)c(NC(=O)[C@H]2NC(=O)C[C@@H]2c2ccccc2)c1 20852270 AMVUYCMSMBKUQH-QAPCUYQASA-N 308.381 2.914 0 1 DFAF C[C@@H]1CCc2onc(C(=O)NC3=NN(c4ccccc4)CC3)c2C1 20940849 QWAVXGLZFGTLRT-GFCCVEGCSA-N 324.384 2.753 0 1 DFAF NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nnc1Cl 25968591 KKLCZAZTLFFBPO-UHFFFAOYSA-N 301.655 2.915 0 1 DFAF COc1cc2c(cc1O)[C@@H]1COc3cc(O)ccc3[C@]1(C)O2 29038152 FFPMZRZEVXWAEA-SJCJKPOMSA-N 300.310 2.890 0 1 DFAF COC(=O)C=C[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@@](C)(O)[C@H]2C1 2356516573 BWEZAELZEOOOJT-WBOSRHFRSA-N 324.417 2.615 0 1 DFAF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@@H]3O 2356539644 VGAGKLJOUJNKQU-UFTZPVOZSA-N 322.445 2.656 0 1 DFAF O=C1O[C@@H](CCc2ccc(O)cc2)Cc2cc(O)cc(O)c21 70455115 ZNURPHJKHJDQDC-AWEZNQCLSA-N 300.310 2.518 0 1 DFAF biogenic,in-vitro O=C1O[C@H](Cn2sccc2=O)CN1c1cccc(Cl)c1 45299867 TYIHDMNGGOJEJO-NSHDSACASA-N 310.762 2.589 0 1 DFAF COCCOc1cc2c(NC3CCCCC3)ncnc2cn1 40401566 WWFOQFMRWGOZSM-UHFFFAOYSA-N 302.378 2.795 0 1 DFAF CCN(C)C(=O)c1cnc(NCC2CC2)nc1-c1ccco1 82142900 VDWAVAPELOBABP-UHFFFAOYSA-N 300.362 2.650 0 1 DFAF Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)nc1 145051284 ULTSNMDITVYLTG-UHFFFAOYSA-N 324.388 2.933 0 1 DFAF N=C(N)c1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1 587060215 GEFFKRSJGQONML-UHFFFAOYSA-N 313.748 2.753 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(O)nc1C)O2 587413156 MXIKOWFRUIUNJW-OAHLLOKOSA-N 304.371 2.928 0 1 DFAF O=S(=O)(c1ccc2nc(C3=COCC3)[nH]c2c1)C(F)(F)F 586913877 UNDBNVWEPCOFII-UHFFFAOYSA-N 318.276 2.618 0 1 DFAF FC(F)(F)c1ncc2nc([C@@H]3COc4ccccc4O3)nc-2[nH]1 586918501 NXHLFWAGQALUSU-JTQLQIEISA-N 322.246 2.836 0 1 DFAF O=C1C[C@@](Cn2cncn2)(C2CC2)Oc2c1ccc1c2CCCC1 587517653 RQUWXGWBPUYMBA-LJQANCHMSA-N 323.396 2.971 0 1 DFAF COc1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586962587 SEFIYTQLFPBXKB-ZETCQYMHSA-N 317.374 2.503 0 1 DFAF Clc1ncc2nc(C[C@@H]3OCCc4ccsc43)nc-2[nH]1 587036729 KWNDCDFQPIUGMR-VIFPVBQESA-N 306.778 2.876 0 1 DFAF CCc1cc(O)nc(SCc2nc3cncc(C)c3[nH]2)n1 586966589 KDKWPXCYSHMAIL-UHFFFAOYSA-N 301.375 2.617 0 1 DFAF O[C@@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)C1CCOCC1 586912164 AUIDNYTTXZNBFB-GFCCVEGCSA-N 316.279 2.922 0 1 DFAF CCOC(=O)c1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2c1 587963158 OZOGFZQHKIRNHH-SNVBAGLBSA-N 304.346 2.783 0 1 DFAF Oc1ncnc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587024187 XWKVMLFLEIWIQB-UHFFFAOYSA-N 301.356 2.911 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc(C(=O)O)ccc2[nH]1 587928677 APDOWUUYZRSIOV-UHFFFAOYSA-N 310.309 2.695 0 1 DFAF CC[C@@]1(COC(C)=O)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962573052 MNQCZGKWZOJOKE-KZULUSFZSA-N 321.417 2.749 0 1 DFAF Cc1ccc(C)n1-c1ncnc2c1cnn2CCN1CCCCC1 208707356 GMZKXCQBWRTBDO-UHFFFAOYSA-N 324.432 2.720 0 1 DFAF S=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CN1 1772597972 KJVWIVDFZMCNGC-UHFFFAOYSA-N 307.382 2.928 0 1 DFAF CCCCC[C@@H](O)CC(=O)CC[C@H]1CC[C@H](O)[C@H](OC)C1 5513414 ONQQLFWDTJJQKU-HDEZJCGLSA-N 300.439 2.843 0 1 DFAF in-vitro C[C@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2C[C@@H]1CCCO1 13493452 LVZWQSSWZVLAGU-PTKHLAPESA-N 300.446 2.972 0 1 DFAF Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(O)n3)cc2)cc1 1857593040 GZWREPINEZUJGH-UHFFFAOYSA-N 309.325 2.905 0 1 DFAF C[C@]1(C(=O)NCCOc2ccccc2)CON=C1c1ccccc1 2459983 UXRQUSQNZLCIBH-IBGZPJMESA-N 324.380 2.622 0 1 DFAF O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NCc1ccc(F)cc1 3273368 RLQKXEZKBFQSRO-RRFJBIMHSA-N 319.376 2.811 0 1 DFAF COC(=O)[C@@H]1C[C@@]2(C)C=C[C@H]1N(C(=O)OCc1ccccc1)C2 102979068 OYJSXSZEOKAQMT-IIDMSEBBSA-N 315.369 2.763 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@@H](C(=O)O)C(C)C 104893532 LZPFFKBGBPBJAW-LPBDPKORSA-N 309.406 2.554 0 1 DFAF c1ccc2c(c1)[nH]c1c(-c3ncc[nH]3)nnc(-c3ncc[nH]3)c12 26751726 BAOWEJYUGUDTDA-UHFFFAOYSA-N 301.313 2.891 0 1 DFAF Cc1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1 36380820 DRYDVYSTKHBXDR-UHFFFAOYSA-N 301.415 2.820 0 1 DFAF COc1cc(O)c2c(=O)c(O)c(-c3ccccc3O)oc2c1 14756800 HKLUUHOGFLPVLP-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic O=C(N[C@@H]1CCCNC1)c1ccccc1-c1nc(Cl)cs1 49792712 WBFAGTHQYOBKPY-SNVBAGLBSA-N 321.833 2.945 0 1 DFAF CCOc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1 43025523 MJXRIUSTMWJDCG-HNNXBMFYSA-N 302.418 2.690 0 1 DFAF O=C(NCCOc1ccccc1Cl)OCCCc1c[nH]cn1 96915515 MTCUDJGTLHSVNC-UHFFFAOYSA-N 323.780 2.801 0 1 DFAF CC1=C(c2cc3c4c(cccc4n2)CC3)[C@H](C)N2NC=NC2=N1 587212022 NXRDQZGSTPUSET-NSHDSACASA-N 303.369 2.671 0 1 DFAF CC(=O)N[C@@H](Cc1nc2ccc(CO)cc2[nH]1)c1ccc(C)cc1 587216922 QUDZJLFNSWVLLY-KRWDZBQOSA-N 323.396 2.784 0 1 DFAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cccc(C(N)=O)c3[nH]2)cc1 586884895 BHGPCVNPURPRRO-BDJLRTHQSA-N 309.369 2.807 0 1 DFAF Oc1nc(O)c2ccc(-c3ccnc(C(F)(F)F)c3)nc2n1 587368445 PXLQIKGSTRIVPX-UHFFFAOYSA-N 308.219 2.517 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nccn1C(F)F)[C@@H](C2)C3=O 587423279 TWIMHLJVXLYZPE-ZANVPECISA-N 306.268 2.776 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(=O)N(C)C)c1)O2 587386840 LTBOIKSEHXEQGJ-KRWDZBQOSA-N 324.380 2.986 0 1 DFAF COc1cncc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12 587166227 AKSOOGBWEADKLB-VOTSOKGWSA-N 312.304 2.758 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnn(CC(F)F)c1)[C@@H](C2)C3=O 587418922 BNIQFBGGADIHEW-ZBEGNZNMSA-N 320.295 2.646 0 1 DFAF N=c1[nH]c2nc(CCc3cc4ccccc4o3)nc-2c(Cl)[nH]1 586904330 VCABXASPORUNKL-UHFFFAOYSA-N 313.748 2.902 0 1 DFAF CC[C@H](Oc1ccccc1Cl)c1nc2c(O)nc(O)nc2[nH]1 587062925 YIDOEPHVXWSJLD-QMMMGPOBSA-N 320.736 2.948 0 1 DFAF COc1cc([C@H](OC)[C@@H](C)N)c(OC)cc1Br 13585290 JZRYUHHXNUHBTB-JMCQJSRRSA-N 304.184 2.501 0 1 DFAF COc1ccc2c(c1O)OC[C@H]1c3ccc(OC)c(O)c3O[C@H]21 14763448 TYCXZCXHNKDQCZ-ZUZCIYMTSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CO[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccccc3)oc2c1 169160879 YBQLQSNCVDNNSK-OAHLLOKOSA-N 321.336 2.734 0 1 DFAF COc1ccc(Cl)c2c1[C@@H](C)C[C@H](CN1CCOCC1)C2=O 169319347 CASOVVBQYQXFFL-NWDGAFQWSA-N 323.820 2.987 0 1 DFAF COc1cccc2c1Oc1nc(-c3ccccn3)nc(O)c1C2 6748517 KGKRZOOVJOSLJD-UHFFFAOYSA-N 307.309 2.949 0 1 DFAF COC(=O)N[C@@H](CCc1ccccc1)[C@]1(C(C)=O)CCCC1=O 8689898 WSEKFXLYEBGZFC-MAUKXSAKSA-N 317.385 2.672 0 1 DFAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CNCC3)cc1C 27986610 OVWOXUXTJUGODO-UHFFFAOYSA-N 316.426 2.750 0 1 DFAF COc1ccc(C=CC(=O)OC2C[C@@H]3CC[C@H](C2)N3C)cc1O 2356670513 QSJHMPNQOYLERU-YIONKMFJSA-N 317.385 2.582 0 1 DFAF CCC(=O)[C@H](C)[C@@H]1OC(C)(C)O[C@@]1(C)[C@@H](CC)OCOC 2356700285 GQEOYJDEOYPIFQ-AEIGPULVSA-N 302.411 2.911 0 1 DFAF COc1cc2c(cc1O)[C@@H]1Oc3c(ccc(OC)c3O)[C@H]1CO2 3200796 VAQJBUHMKPFSRD-HWPZZCPQSA-N 316.309 2.725 0 1 DFAF biogenic Cn1c(O)c(C2=NO[C@@H](c3ccco3)C2)c(=O)c2ccccc21 3846470 JVPBYXFJSPAGSJ-CQSZACIVSA-N 310.309 2.703 0 1 DFAF biogenic COc1cc2c(cc1CC/C=C\C(=O)N1CCCC1)OCO2 86003909 SXMGPVCNUOXFBE-CLTKARDFSA-N 303.358 2.535 0 1 DFAF O=C1c2ccccc2NC12CCN(CC1CCOCC1)CC2 1911581303 QFWFDQHLNOZXQW-UHFFFAOYSA-N 300.402 2.556 0 1 DFAF CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCC=C3)C(=O)O1 40767012 MBFROPGWYVMRQF-AWEZNQCLSA-N 318.348 2.637 0 1 DFAF CC[S@](=O)C(=O)N(CCCC[S@@](C)=O)C1CCCCC1 96931504 COYPRTRJKIPMNO-VQTJNVASSA-N 321.508 2.668 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)n1cncn1)CC2=O 587478584 SNQGUSMYEPYLOL-PIGZYNQJSA-N 315.373 2.921 0 1 DFAF CC[C@H](Oc1ccccc1Cl)c1nc2c(O)nc(N)nc2[nH]1 587061656 HFFDADQVQLFHFX-QMMMGPOBSA-N 319.752 2.824 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]2O)N1 587836114 ZNSOAIYIJHWFMP-XPLICSAQSA-N 314.198 2.863 0 1 DFAF COC(=O)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2n1 587176397 RXVCOJJCMROLNT-UHFFFAOYSA-N 320.711 2.523 0 1 DFAF Nc1c(F)cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1F 587135269 XQPSLNKWCUNFIS-CYBMUJFWSA-N 303.272 2.814 0 1 DFAF CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1 12474768 BDFDRELGDIRLOT-UHFFFAOYSA-N 306.475 2.969 0 3 DFAF C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@H]1N2C 201158067 MJJVORBCNQQRMU-OPRNIGSSSA-N 321.417 2.609 0 1 DFAF CCOc1ccc(-c2cc(C(=O)OC)c3n(c2=O)CCC3)cc1 203461158 FYXKFGXLGHCAGD-UHFFFAOYSA-N 313.353 2.647 0 3 DFAF O[C@@](c1ccc(Br)cc1)(c1cncnc1)C1CC1 28768932 SGXIWKLQNYDIKD-AWEZNQCLSA-N 305.175 2.885 0 1 DFAF C[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2 28099551 CQUQLNPTLBKCDF-ZOKQIPHBSA-N 309.793 2.934 0 1 DFAF Cc1ccc2c(c1)nc1n2[C@H](CNCc2nccs2)COC1 2356575882 FSEMIOZXUPPOCC-GFCCVEGCSA-N 314.414 2.662 0 1 DFAF CC[C@]12CCCN3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@]324 2356584437 DUUKAPWRHRHNBO-IPMKNSEASA-N 312.413 2.607 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCC2 143239915 BMTHJJMWAGGHQC-AAEUAGOBSA-N 308.374 2.814 0 1 DFAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 254124551 JLDUTSKKXXJGGG-IHRRRGAJSA-N 313.401 2.626 0 1 DFAF O=C(Cn1cc(-c2ccccc2)nn1)c1c[nH]c2ncccc12 653792962 SQPXTVBSHRRFRQ-UHFFFAOYSA-N 303.325 2.704 0 1 DFAF O=C(c1ccccc1)[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587562291 VFWCJZHSQYNVTQ-LBPRGKRZSA-N 321.336 2.739 0 1 DFAF O=C(O)c1cccnc1SCc1nc2ccc(O)cc2[nH]1 586969693 ZJZDAIQAECODSP-UHFFFAOYSA-N 301.327 2.654 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)NC(C)=O)CC2=O 587470007 KLRCBKZEAPHXMZ-BMLIUANNSA-N 305.374 2.593 0 1 DFAF CS(=O)(=O)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587022895 DDLYHKCMFHYZPV-UHFFFAOYSA-N 313.791 2.743 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(C[C@H]1CCCCN1)[C@@H](C2)C3=O 587439072 JEGLWIDBMRXBCP-IAISJRAMSA-N 301.386 2.734 0 1 DFAF CCOC(=O)[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400471 PRGXLFGKAVJPKX-DIFFPNOSSA-N 303.358 2.644 0 1 DFAF C[C@H]1C(=O)[C@@]2(C=CN1C)NCCc1c(Cl)cc(Cl)cc12 963111772 SBWWKENHRXNZAK-VFZGTOFNSA-N 311.212 2.751 0 1 DFAF CCCN1CN(CC(=O)OCc2ccccc2)CSC1=S 1857654071 WZHYYQKEIRUVIG-UHFFFAOYSA-N 324.471 2.691 0 1 DFAF COc1cccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)c1 1772623210 BPAKVVAXPQETNB-UHFFFAOYSA-N 321.336 2.836 0 1 DFAF CC1(C)O[C@H](Cc2cc3ccc(O)cc3oc2=O)C(C)(C)O1 2356386603 PTZDDOZABOYXMK-CQSZACIVSA-N 304.342 2.971 0 1 DFAF CC(C)(C)c1ccccc1OC[C@H]1CCN(C(=O)CC(=O)O)C1 59257341 JBYMTVTUASEWJL-ZDUSSCGKSA-N 319.401 2.686 0 1 DFAF CCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29238583 SKHDCKKBIVFUSQ-QMTHXVAHSA-N 313.373 2.586 0 1 DFAF CCCc1nc(C)n2c(=O)nc(-c3ccccc3OCC)[nH]c12 28338680 SLLWQPUNKSEVKT-UHFFFAOYSA-N 312.373 2.744 0 1 DFAF COc1ccc(CC(=O)Nc2ccsc2-n2cncn2)cc1 64559153 BEVYWBNCINQJQH-UHFFFAOYSA-N 314.370 2.519 0 1 DFAF COc1c(O)cc2occ(Cc3ccc(O)cc3)c(=O)c2c1O 2356306324 KYIMZGURJQGTTK-UHFFFAOYSA-N 314.293 2.509 0 1 DFAF c1ccc(C(CCCNCc2nnn[nH]2)c2ccccc2)cc1 73161274 ZBTCYEXFHHDIPU-UHFFFAOYSA-N 307.401 2.902 0 1 DFAF COc1cc2oc(-c3ccccc3)c(O)c(=O)c2c(OC)c1O 14757291 RIBJJWORPVFKBV-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic Fc1ccc([C@@H]2[C@@H](c3ccncc3)N[C@H]3SCCN32)cc1 45253534 XGMVHNIBSBJMQP-BZUAXINKSA-N 301.390 2.939 0 1 DFAF Cc1sc2nc(Cn3cnc4ccccc43)cc(=O)n2c1C 96927741 DIFMWLRNQWEWOL-UHFFFAOYSA-N 310.382 2.771 0 1 DFAF N[C@@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 95582619 OKICSQNGXCYUJC-LBPRGKRZSA-N 313.386 2.513 0 1 DFAF O=C(Cc1ccccc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2 299851428 GFOLZNDUNZBHIE-UHFFFAOYSA-N 315.350 2.561 0 1 DFAF NC(=O)c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1 587139104 WFTYCLWVLBPAFV-UHFFFAOYSA-N 319.286 2.864 0 1 DFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(O)nc(S)nc2[nH]1 587196128 RGCZGBFLYMNIBW-QMMMGPOBSA-N 315.402 2.565 0 1 DFAF CC[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587825274 CKTDDYMKHJUYIX-CPFSXVBKSA-N 316.170 2.812 0 1 DFAF Nc1nccc2nc(-c3nc(Br)ccc3Cl)[nH]c12 587005730 PJIGZWRZULKPHH-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc5c(cc4[nH]1)OCO5)(C3)C2 587968496 DVARPKWDLBJHPF-BYTSZXSGSA-N 310.353 2.938 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@]1(CCc2ccccc21)C3 587562427 ZZTZXPMUCRBGOI-IBGZPJMESA-N 319.364 2.809 0 1 DFAF CSc1nn(-c2ccc(C)cc2C)c2nc(C)[nH]c(=O)c12 13585068 UREYZTXFSDWYCO-UHFFFAOYSA-N 300.387 2.756 0 1 DFAF c1cnn(-c2ccc3nc(N4CCN(C5CC5)CC4)ccc3c2)c1 13607461 DLJYPUKAIQNFQB-UHFFFAOYSA-N 319.412 2.705 0 1 DFAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1 204614253 HBCOPUFXVGPTPG-QGZVFWFLSA-N 307.353 2.621 0 1 DFAF COc1ccc2c(c1)[C@H](C=Cc1ccccc1)[C@@H]([C@@H](O)CO)O2 1857623246 UESHQFMAZLOOKG-IEZWGBDMSA-N 312.365 2.606 0 1 DFAF CC1=C[C@H]2OC(=O)[C@@H](CN3CC[C@H](O)C3)[C@@H]2CCC(C)=CCC1 253853357 ADEOYAGFYMBCAE-XLAORIBOSA-N 319.445 2.677 0 1 DFAF Cc1nc(C(F)F)nc(N(C=O)Cc2ccc(Cl)cc2)n1 103287634 ZKCIRTFOYCOMQU-UHFFFAOYSA-N 312.707 2.934 0 1 DFAF CC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@@H]2C1 101050206 CADUJKRDAXBXOW-PQMJTKGWSA-N 322.401 2.533 0 1 DFAF CC(C)(C)C(=O)CSc1nnc2cnc3ccccc3n12 100913124 YDBDSAJPTUINRN-UHFFFAOYSA-N 300.387 2.985 0 1 DFAF COc1ccc(NC(=O)N=[S@](N)(=O)c2ccc(C)cc2)cc1 25974499 PXGAGQSDLBWXRK-QFIPXVFZSA-N 319.386 2.936 0 1 DFAF CC(=O)C(C)(C)CNC(=O)C=CC=Cc1ccc2c(c1)OCO2 2356449078 ZTYFYHPELCCIEN-UHFFFAOYSA-N 315.369 2.716 0 1 DFAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(n2cccn2)CC1 43118407 PGDZKICIZRFRTP-IRXDYDNUSA-N 310.401 2.786 0 1 DFAF CCN1CCN(c2ncc(C)c(NCc3ccccc3)n2)CC1 82202036 NKIAGHPJHWPISS-UHFFFAOYSA-N 311.433 2.539 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ccc3c2)cn1 49110628 KVRFATCLIRGVFB-GJZGRUSLSA-N 305.385 2.518 0 1 DFAF COc1ccc(-c2cc(NCC3CC3)ncn2)c(OC)c1OC 82160271 ALVGYWLDYSINAA-UHFFFAOYSA-N 315.373 2.991 0 1 DFAF Cc1ccccc1C1=Nc2nc3ccccn3c2C(=O)[C@H](C)N1 299857456 CXUKOBKGCDFMRV-LBPRGKRZSA-N 304.353 2.895 0 1 DFAF COC(=O)c1cc2nc(COc3cc(C)cc(C)c3)[nH]c2cn1 587564026 FEUWJOMQTDXLJW-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccnc(O)c2[nH]1 586962800 HQFAOWPNTPFGGS-VIFPVBQESA-N 317.374 2.711 0 1 DFAF CC(C)[C@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827704 PXMTVZNYBGZCJG-XPTSAGLGSA-N 316.214 2.966 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CN1CCC[C@@H](C)C1)[C@@H](C2)C3=O 587440290 XZJXTFNECGKAFF-YFROIQMUSA-N 315.413 2.933 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Cl)nc2[nH]1 586961111 FPBLENWUXSIWTN-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF COc1cncc(N)c1-c1nc2nc(Cl)c(Cl)cc2[nH]1 587252961 VMWDJIAVLGQWOY-UHFFFAOYSA-N 310.144 2.918 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1CCOC1 587605805 BCYZSQWIPIWRJX-DJCROIMJSA-N 312.321 2.759 0 1 DFAF CN1CCC[C@]2(C1)c1cccc(Br)c1CCN2C 963279693 IXXUTYSIJIHPQV-HNNXBMFYSA-N 309.251 2.858 0 1 DFAF c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1 1772606529 MQUXYZGRXPUJHZ-UHFFFAOYSA-N 322.412 2.821 0 1 DFAF COC(=O)[C@@H](C(C)=O)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC 13817858 HJECTSCQBYPVQW-GJZGRUSLSA-N 317.341 2.549 0 1 DFAF Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21 4239040 ZJOWLUHAZRKCFH-UHFFFAOYSA-N 317.352 2.680 0 1 DFAF C[C@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O 53006758 JFADNUHMEURSIM-LBPRGKRZSA-N 318.804 2.882 0 1 DFAF in-vivo C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 73250616 FNICIUSFFWRLFW-HCHYAEHKSA-N 308.462 2.722 0 1 DFAF Cn1cc(CN2CC[C@@]3(CCCN(CC(C)(C)C)C3)C2)cn1 39515488 AAWMCDUOGYHGBU-SFHVURJKSA-N 304.482 2.754 0 1 DFAF CC(=O)Nc1cccc(Nc2ncnc(N3CCCCC3)n2)c1 72106690 OXDGRKBNSCFMDC-UHFFFAOYSA-N 312.377 2.564 0 1 DFAF CCCSc1nc(=O)c(C)c(O)n1-c1ccccc1OC 1911578706 CGRRDXWRMUZQMR-UHFFFAOYSA-N 306.387 2.757 0 1 DFAF N=C1N=C(O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1 96937896 ATKUMLMUBZNHEI-XCVCLJGOSA-N 305.135 2.766 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@@H]1CCC2=O 263591551 RFMKWBMPDNCUNR-ZOXOJALUSA-N 306.446 2.930 0 3 DFAF CCOC(=O)Cc1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587963860 UUALVYIJSXRNHX-DGCLKSJQSA-N 314.385 2.826 0 1 DFAF O=C(O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586905742 AHEZVKGFWOAFRJ-ZSOIEALJSA-N 306.277 2.930 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)ncn1)O2 587378799 DQMBXCSSFDIYCR-OAHLLOKOSA-N 303.749 2.901 0 1 DFAF COC(=O)c1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cn1 587133394 UZLKCGTWNZHQRX-UHFFFAOYSA-N 303.268 2.998 0 1 DFAF COc1cc2c3c(c1)O[C@@](C(C)=O)(c1ccccc1)[C@@H](C2)C3=O 587446488 XRBRHTFYBYWANE-KXBFYZLASA-N 308.333 2.927 0 1 DFAF COC(=O)c1cc2nc(COc3cccc(C)c3C)[nH]c2cn1 587563939 KKAAACBHNLHRLG-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)c2ccccc2n1C 587557050 GHQJLLBOSJXWLO-UHFFFAOYSA-N 306.325 2.903 0 1 DFAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(O)nc(N)nc2[nH]1 587951912 JSMPPXTYKRQZHT-UTLUCORTSA-N 305.382 2.687 0 1 DFAF CCOc1n[nH]c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1Cl 587065322 NYUCWPYDOVXWCD-UHFFFAOYSA-N 302.725 2.881 0 1 DFAF COCCC1(CCOC)N[C@H](C)Cc2c(OC)ccc(OC)c21 963640509 WFERMWFGRDSCDO-CYBMUJFWSA-N 323.433 2.506 0 1 DFAF CCCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OC(C)(C)C)c1C 13533459 FOSXUBAZZNGBAA-UHFFFAOYSA-N 311.334 2.543 0 1 DFAF O=C1N(c2cccc(Cl)c2)CCN1[C@H]1CN2CCC1CC2 13765729 UAGPDUVFDMHASU-HNNXBMFYSA-N 305.809 2.676 0 1 DFAF OC1CCC(Nc2nc(-c3cccnc3)cn3ccnc23)CC1 13983970 AKHVYKSIDYXJNT-UHFFFAOYSA-N 309.373 2.507 0 1 DFAF CCCCCCC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169359224 GSJBATVYCNJQGP-KLHDSHLOSA-N 311.422 2.667 0 1 DFAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1c[nH]c2ccccc12 169690554 HLJNMRQANJOEON-HUUCEWRRSA-N 323.356 2.634 0 1 DFAF CC(C)(CCO)N=c1cc(-c2ccncc2)[nH]c2cnccc12 1857606890 ZDFAHXLXZQRYKB-UHFFFAOYSA-N 308.385 2.687 0 1 DFAF Cc1cc(N2C(=O)[C@@H]3CCCN3[C@H]2c2ccccc2F)no1 8548276 FMGVPZGEWRKBBS-DZGCQCFKSA-N 301.321 2.632 0 1 DFAF CC(=O)N1N=C(c2ccc(F)cc2)O[C@@H]1c1ccc(O)cc1 103220605 RRVYRFUKQYOBCN-MRXNPFEDSA-N 300.289 2.770 0 1 DFAF COc1cc(O)c2c(c1)O[C@H]1c3cc(OC)c(O)cc3OC[C@H]21 14763333 AUNLBMBIPNNEDJ-QGHHPUGFSA-N 316.309 2.725 0 1 DFAF biogenic COc1cc(-c2coc3cc(O)ccc3c2=O)cc(OC)c1O 14759063 KAAIDCFNSXASKK-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CC(C)C[C@@H](N)[P@](=O)(O)C(=S)NCc1ccccc1 49068943 QTLJLOZJEOMKCF-LBPRGKRZSA-N 300.364 2.662 0 1 DFAF Fc1ccc([C@@H]2[C@H](c3ccncc3)N[C@H]3SCCN32)cc1 45253530 XGMVHNIBSBJMQP-ARFHVFGLSA-N 301.390 2.939 0 1 DFAF O=C(NCC1=CC2CCN1CC2)c1ccc(Br)cc1 84713538 CWDOQIUGNFIRQJ-UHFFFAOYSA-N 321.218 2.788 0 1 DFAF COc1ccc(-c2cc(NC(C)C)ncn2)c(OC)c1OC 82160435 TVKDQCVQHGACLZ-UHFFFAOYSA-N 303.362 2.990 0 1 DFAF O=C1N[C@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)n[nH]c21 199729829 YTZBRGQUBQUTNJ-OAHLLOKOSA-N 319.320 2.638 0 3 DFAF Cc1cc(-c2cnc(N)c(C(=O)NC3CCCC3)n2)ccc1F 473104965 QTEPUAZZDVBBOI-UHFFFAOYSA-N 314.364 2.846 0 1 DFAF O=C1CSc2ccc(-c3nc4nc(Cl)c[nH]c-4n3)cc2N1 587044149 QBZJFWPMUKNULE-UHFFFAOYSA-N 317.761 2.669 0 1 DFAF COc1c(F)ccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1N 587133509 RJYFRQDBZDHEIF-UHFFFAOYSA-N 319.267 2.797 0 1 DFAF CO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587599495 GHFSHGUFLUIYOP-IIDMSEBBSA-N 312.321 2.901 0 1 DFAF N=C(N)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586879229 JYLFCRVMPIGSDT-SOFGYWHQSA-N 306.325 2.612 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C=COc4ccc(N)cc41)[C@@H](C2)C3=O 587434414 UVXYKPZAXQUFGL-IFXJQAMLSA-N 321.332 2.826 0 1 DFAF Cc1c(O)ccc2c1[C@@](C1CCC1)(C1CC1)N[C@H](C(=O)O)C2 963474510 VGVFTIHYEQOVEF-KBXCAEBGSA-N 301.386 2.705 0 1 DFAF CC[C@H]1CNC(=O)C[C@@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962956519 YILPQXURBGMWKQ-XEKQOVJPSA-N 311.429 2.834 0 1 DFAF CSc1nn(-c2ccc(Cl)cc2)c2nc(C)[nH]c(=O)c12 13585057 MCZZYVOEQMMYFH-UHFFFAOYSA-N 306.778 2.793 0 1 DFAF CC(=O)OC1=C(c2ccccc2)S(=O)(=O)c2ccccc21 1857532 ADMVFOOSXYDQGD-UHFFFAOYSA-N 300.335 2.863 0 1 DFAF COc1cccc(-c2cc(NCc3cnc(C)cn3)ncn2)c1 4264927 AJMJXOYADRMFQB-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF CN1CCC(S(=O)(=O)c2c[nH]c3ccc(Cl)cc23)CC1 27885695 PTBFZMOBJYYSOZ-UHFFFAOYSA-N 312.822 2.689 0 1 DFAF O=S(=O)(O)CCCN1c2ccccc2C=C2C=CC=C[C@@H]21 2356850974 QCQHIVFBBCRSTD-HNNXBMFYSA-N 303.383 2.663 0 1 DFAF COCCN(CCOC)Cc1coc(-c2cccc(C)c2)n1 72181320 HVOYMZXQKMHTFT-UHFFFAOYSA-N 304.390 2.745 0 1 DFAF NCc1cccc(COc2c(F)cc(F)cc2[C@@H]2C[C@H]2N)c1 89470060 JAJWOEGKIRBGFM-XJKSGUPXSA-N 304.340 2.817 0 1 DFAF COc1cc(-c2ncnn2-c2ccccc2)cc(OC)c1OC 49784642 LKESTEXZSLBMGR-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF O=C(NC1CCCCC1)c1ccc2c(C(=O)O)ccc(O)c2n1 473147893 GGAWATMQDBKIAV-UHFFFAOYSA-N 314.341 2.701 0 1 DFAF CCc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1Br 586978007 WFQCYKDUHBADOG-UHFFFAOYSA-N 318.178 2.927 0 1 DFAF Clc1ncc(-c2nc3cc(Br)ncc3[nH]2)cn1 587085879 MBTSXSBIZAHUPK-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@]1(F)CCOC1=O)CC2=O 587465704 JSXKKGKURXSXAP-IAGOWNOFSA-N 322.332 2.724 0 1 DFAF CCn1ncc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587432150 NXRIKVCGSYQWQL-FZKQIMNGSA-N 312.369 2.883 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)cn2)N1 587755710 QDADJADCCUVOGK-XLKFXECMSA-N 324.197 2.945 0 1 DFAF Cc1c(-c2c[nH]c(C(=O)O)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650616 AANRKJZBEBNHHO-UHFFFAOYSA-N 318.354 2.573 0 1 DFAF Cn1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)F)n1 587637314 GIBYISFCCQKMRU-UHFFFAOYSA-N 319.267 2.714 0 1 DFAF CC(C)(C)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2n1 587029749 TZHDKNNKXQTIIR-SNVBAGLBSA-N 301.419 2.954 0 1 DFAF NC(=O)N1CCc2sccc2[C@@]12CCc1c(O)cccc12 962703523 DHRGPKSUKJMUHJ-INIZCTEOSA-N 300.383 2.580 0 1 DFAF CCCNC(=O)C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC 5411907 NMOYOYGXWMXGEJ-KBPBESRZSA-N 306.406 2.684 0 1 DFAF biogenic CC1(C)CC(=O)[C@@H]2C(=NC(=S)N[C@@H]2c2cccc(O)c2)C1 169720111 JZSJFUOOGSSKHR-UONOGXRCSA-N 302.399 2.768 0 1 DFAF N[C@@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1 166839446 XBDSWWBAHJQAKK-MRXNPFEDSA-N 322.412 2.772 0 1 DFAF N#CN1CC[C@H](CC(=O)Nc2ncc(-c3ccccc3)s2)C1 1857612744 HTJKNMMLXKULIN-GFCCVEGCSA-N 312.398 2.942 0 1 DFAF COc1ccc([C@@H]2C[C@H](c3ccco3)n3nc(N)nc3N2)cc1 803155 MDNRQIXZXGSFLN-QWHCGFSZSA-N 311.345 2.608 0 1 DFAF CCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 3964935 BPEUNITZUWVNLM-LSDHHAIUSA-N 320.389 2.782 0 1 DFAF C[C@]1(c2ccc(Cl)cc2)N=C(NCCO)c2ccccc21 6018581 BTXODMFYERUALL-QGZVFWFLSA-N 300.789 2.946 0 1 DFAF COC(=O)c1ccc(CSc2nc(N)cc(Cl)n2)cc1 6482663 AIJDOFAOPJABCC-UHFFFAOYSA-N 309.778 2.791 0 1 DFAF O=C(Nc1ccccc1F)C1=C(O)CCn2c1nc1cccnc12 100830452 MPNQWVIKDBSPEQ-UHFFFAOYSA-N 324.315 2.882 0 1 DFAF COc1cc(C(N)=O)c2ncnc(N[C@H](C)c3ccccc3)c2c1 114342428 QSIHIKQTAYUVBM-LLVKDONJSA-N 322.368 2.910 0 1 DFAF COC(CN/C(=C/c1ccc2ccccc2[n+]1C)SC)OC 27654034 PMJZUBUWJVKMLA-UHFFFAOYSA-O 319.450 2.534 0 1 DFAF Cc1ccc(C)n1Nc1nnc(N2CCOCC2)c2ccccc12 26022016 KCKXVOSDHADXST-UHFFFAOYSA-N 323.400 2.760 0 1 DFAF Nc1nccn2c(C3CCC3)nc(-c3cccc(OCCO)c3)c12 28885196 ZXOVPUFFSLYJOV-UHFFFAOYSA-N 324.384 2.617 0 1 DFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)c(F)c21 26261191 GCKJKEZETVHBJY-UHFFFAOYSA-N 318.279 2.789 0 1 DFAF COc1ccc([C@@H]2COc3cc(O)c(OC)cc3C2=O)cc1 3201661 ATJOEOCIJVXNEH-ZDUSSCGKSA-N 300.310 2.768 0 1 DFAF biogenic Cn1c(-c2ccc3nccnc3c2)c(-c2ccoc2)c(=O)n1C 45388963 BQWIIBFNFPILEU-UHFFFAOYSA-N 306.325 2.594 0 1 DFAF CCCCNC(=O)c1cnc(N2CCCC2)nc1-c1ccco1 82216469 WICBOMJUJYGANF-UHFFFAOYSA-N 314.389 2.867 0 1 DFAF O=C1NC(=O)N(CCc2ccccc2)/C1=C\c1cccc(O)c1 43013955 CKZIAMLRJWGMTG-VBKFSLOCSA-N 308.337 2.528 0 1 DFAF COCCN1C(=O)c2ccccc2[C@H]1c1nc2ccccc2[nH]1 199396604 KOAFPEJPDCNPSH-INIZCTEOSA-N 307.353 2.755 0 3 DFAF CC(=O)[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@H]32 238788220 LOCVFDBBZXICKW-YTQUADARSA-N 310.397 2.804 0 1 DFAF CN(c1ccc(-c2ccnc3[nH]ccc23)cc1)S(C)(=O)=O 96258300 RXCAOSJGMRLJBH-UHFFFAOYSA-N 301.371 2.626 0 1 DFAF CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N=c1cc[nH]cc1 621429207 BXZCUPKDFYKGSF-INIZCTEOSA-N 317.433 2.553 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)c(=S)n1C)O2 587412436 YUMVBIOGAUWMFT-CYBMUJFWSA-N 303.387 2.690 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]1OC1CCC1)[C@@H](C2)C3=O 587440904 DFKDRUAVMPIDGY-JOQOYGCGSA-N 300.354 2.913 0 1 DFAF Cc1ccc2c3c(cc([C@@H](N)NO)nc13)-c1ccccc1C2=O 586996687 OXWJUIYBWMLCAI-SFHVURJKSA-N 305.337 2.691 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cc(O)cc(O)c1)[C@@H](C2)C3=O 587452383 UCIFZRCQBXCFTO-KSSFIOAISA-N 312.321 2.769 0 1 DFAF Nc1cc(F)ccc1NC(=O)c1c[nH]c(=Nc2ccccc2)cn1 1857590105 RXFXVQNNZNLCHJ-UHFFFAOYSA-N 323.331 2.616 0 1 DFAF COC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2 4238010 VKUCMKXPRONVSZ-UHFFFAOYSA-N 321.352 2.522 0 1 DFAF C[C@@H](COc1ccccc1)N[C@@H](C)[C@@H](O)c1ccc(O)cc1 11616526 BMUKKTUHUDJSNZ-SUNYJGFJSA-N 301.386 2.871 0 1 DFAF world COc1ccc(C[C@H]2COc3cc(O)ccc3C2=O)c(OC)c1 13481923 UUHSEVHLZHLTLE-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF biogenic CC(=O)c1cc(C/C=C(/C)CO)c(O)c(C/C=C(\C)CO)c1 14449008 HDHOHRKSYLNELS-JBWWEBJPSA-N 304.386 2.557 0 1 DFAF CC(=O)O[C@@H]1O[C@@H]2OC=C(C(=O)CCC(C)C)[C@@H]3CC[C@@H]1[C@H]23 15210717 FEQFUKIITPVEQW-GHVWTTSJSA-N 308.374 2.794 0 1 DFAF biogenic Clc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCNCC1 22862794 LBFVXHPJYBTANV-SFHVURJKSA-N 313.832 2.828 0 1 DFAF Cc1cc(C[C@H](C(=O)O)c2cn(CCC(C)C)cn2)cnc1N 26259186 OZYRJZYEHVFCDS-AWEZNQCLSA-N 316.405 2.626 0 1 DFAF COc1ccc2nc([S@](=O)Cc3cccc(C)c3N)[nH]c2c1 28228374 OBOXFBSJKRMFNS-QFIPXVFZSA-N 315.398 2.770 0 1 DFAF COc1ccc(C(C)(C)NC[C@@H](O)COc2ccccc2)cc1 40412633 JGCZHVWQVJRDGT-MRXNPFEDSA-N 315.413 2.960 0 1 DFAF O=C(O)c1ccc2c3c1C(=O)N(Cc1ccccc1)[C@]3(O)CCC2 40939251 KSEFYZMFTASHCA-IBGZPJMESA-N 323.348 2.522 0 1 DFAF CC(=O)NCCc1c(-c2ccccc2)nn2ccc3c(c12)CCO3 72107711 ZUNXJARMQXSYKS-UHFFFAOYSA-N 321.380 2.615 0 1 DFAF C[C@H]1SCC(=O)N1c1nnc2c3ccccc3nc-2s1 98083909 KDSMIMWLNHLBFU-SSDOTTSWSA-N 302.384 2.617 0 1 DFAF CC(C)CCNC(=O)Cn1ccc(Nc2ccccc2)cc1=O 169309831 ASTFZUPBUNEXCT-UHFFFAOYSA-N 313.401 2.754 0 1 DFAF Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O 197381559 GQODBWLKUWYOFX-UHFFFAOYSA-N 300.266 2.591 0 1 DFAF CN1C(=O)[C@@H](c2ncc(C#Cc3ccccc3)cn2)CCC1(C)C 204407760 QMCKUCRUSDEOOY-QGZVFWFLSA-N 319.408 2.991 0 1 DFAF Cc1cc([C@H]2CN=C3c4ccccc4NC(=O)N3C2)ccc1N 216180902 FOZJFNWWJRNWLC-ZDUSSCGKSA-N 306.369 2.969 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 587118174 OKSYCGQBDFUTHJ-UHFFFAOYSA-N 324.262 2.753 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)c(Cl)n1)[C@@H](C2)C3=O 587421958 OOTBZJWIEIYQFS-BJOHPYRUSA-N 317.728 2.938 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1cnn(C)c1N)CC2=O 587474141 BXMGUECRJUOZLO-KRWDZBQOSA-N 315.373 2.541 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(O)nn1)CC2=O 587482778 KDMNTGCFUSZKAE-QGZVFWFLSA-N 314.341 2.721 0 1 DFAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587583182 ULNSAYUPEFPRAI-QAPCUYQASA-N 322.320 2.829 0 1 DFAF CCOCCOCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587778116 HQAMUCUBGYCXPJ-UHFFFAOYSA-N 324.690 2.530 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1[nH]cnc1C 587873392 YMFZZRZZJXYOPS-UHFFFAOYSA-N 314.320 2.808 0 1 DFAF O=c1nc2n(c3cccc(Cl)c13)CC/C2=C\N1CCCC1 653862949 WLTHROYXSOTDCE-ZHACJKMWSA-N 301.777 2.890 0 1 DFAF CC[C@@]1(c2cccc(N)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963030371 NMPQQRUHTBIEMM-RBZFPXEDSA-N 321.424 2.976 0 1 DFAF O=C(c1ccccc1)N1CCC[C@@H](c2cn3ncccc3n2)C1 1857596762 MCFCCBZLJGOXFC-OAHLLOKOSA-N 306.369 2.749 0 1 DFAF COP(=O)(OC)[C@](C)(COC(C)=O)NCC1CCCCC1 1857602391 JPUZQEGTHVNXOD-CQSZACIVSA-N 321.354 2.922 0 1 DFAF CC(=O)Nc1ccc2nc(O)n(C3CCC(C)CC3)c(=O)c2c1 1857608512 FZCCJRUCUQKQAK-UHFFFAOYSA-N 315.373 2.812 0 1 DFAF N#CN1CC[C@@H](CC(=O)Nc2ncc(-c3ccccc3)s2)C1 1857612745 HTJKNMMLXKULIN-LBPRGKRZSA-N 312.398 2.942 0 1 DFAF CS(=O)(=O)Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1 1911579583 QBJNUDIZOBFVBQ-UHFFFAOYSA-N 315.350 2.832 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1 61926919 OKQYRDAKTPNTBT-SFHVURJKSA-N 320.408 2.903 0 3 DFAF CCCCCCC1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCO 4213679 BRGJVKNHBNMOAK-CABCVRRESA-N 324.446 2.871 0 1 DFAF CO[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 105502700 ASGRTYKWASRDOG-NNFUDEMPSA-N 324.332 2.708 0 1 DFAF CCCc1c(CCCCc2nn[nH]n2)ccc(C(C)=O)c1O 29463938 HCHXBKQERJDQNY-UHFFFAOYSA-N 302.378 2.626 0 1 DFAF CO[C@]1(C)Oc2c1ccc(-c1c(O)ccc(C(C)=O)c1O)c2O 2356498411 VVALLMRFCRQNSH-QGZVFWFLSA-N 316.309 2.885 0 1 DFAF O=C1C=CC[C@H](C=CC[C@H](O)C[C@H](O)CCc2ccccc2)O1 2356748070 QSFJVCDVSIBMCG-KSZLIROESA-N 316.397 2.549 0 1 DFAF CCCN(CC1CC1)C[C@H]1CCCN(C(=O)c2cc(C)on2)C1 70725291 YOHXAWINNWHSND-MRXNPFEDSA-N 319.449 2.957 0 1 DFAF CCCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@@H]2CCN1C2 40605934 PLLMARXCWGFAJQ-DIFFPNOSSA-N 314.385 2.974 0 1 DFAF COc1cc(-c2cc(=O)c3cc(OC)c(O)cc3o2)ccc1O 14757257 ONGSIZGYZVYYNI-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2C[C@@H](O)[C@@H]1N2C 142024597 ZJVFNVXAUVNIQE-SUMDDJOVSA-N 323.392 2.604 0 1 DFAF CCc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587399937 KXNQPHCULSQRSV-LJQANCHMSA-N 322.364 2.952 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C)cc2[nH]1 587232302 WFUHQHFKKFNGGT-ZIAGYGMSSA-N 315.417 2.908 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586908064 IZDBMCDXTLVKEO-BYPYZUCNSA-N 302.227 2.928 0 1 DFAF N=C(N)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586907797 XMYJUNPPZYJXKE-RIYZIHGNSA-N 304.309 2.515 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2cncc(Br)c2[nH]1 586908082 YRYTXDXFGLXTIP-LURJTMIESA-N 310.151 2.530 0 1 DFAF CCOC(=O)C1[C@@H]2CC3(C[C@@H]12)NCCc1c3sc(C)c1C 963032718 VDIMPVDFQSTOAV-GXZXJKLZSA-N 305.443 2.925 0 1 DFAF O=C1CC[C@@H]2C[C@]3(CCN12)c1ccc(F)cc1C[C@H]1CCCN13 963119806 ZMRRJDBHYAEOMQ-GPMSIDNRSA-N 314.404 2.826 0 1 DFAF C[C@H](NC1=NS(=O)(=O)c2sc(Cl)cc2N1)C(C)(C)C 13491172 HJURCSPGLQESNQ-LURJTMIESA-N 321.855 2.896 0 1 DFAF CC(=O)OC[C@H]1O[C@H](c2cc(C)cc(C)c2)C=C[C@@H]1OC(C)=O 13783125 ABCNEBFBABLZQF-OKZBNKHCSA-N 318.369 2.794 0 1 DFAF Nc1nc2ccc(Cl)c(Sc3ccncc3)c2c(=O)[nH]1 13826181 AYMBSJQFXFNWDR-UHFFFAOYSA-N 304.762 2.705 0 1 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 16958095 ASGRTYKWASRDOG-IUVQAAGXSA-N 324.332 2.708 0 1 DFAF COc1ccccc1[C@H]1CC(c2ccccc2)=Nc2nnnn21 169694249 AJPBTASTUVDVNV-OAHLLOKOSA-N 305.341 2.796 0 1 DFAF CN1C=CN(CCCCOC(=O)c2ccccc2O)/C1=C/N=O 209133408 FXNUNEFDVYBRLI-NTCAYCPXSA-N 317.345 2.613 0 1 DFAF c1csc(CNc2ncnc3c2ncn3[C@H]2CCCO2)c1 1857769657 YLBWNVHTALMIEM-LLVKDONJSA-N 301.375 2.809 0 1 DFAF CCCCCCC1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCO 4213680 BRGJVKNHBNMOAK-LSDHHAIUSA-N 324.446 2.871 0 1 DFAF CC(=O)O[C@H]1C(c2ccccc2)=NN(C(C)=O)[C@@H]1c1ccccc1 4927834 NEOSMFKVIYGOPE-MOPGFXCFSA-N 322.364 2.926 0 1 DFAF O=C1Nc2ccc(Br)cc2/C1=N/N1CCCCC1 10824906 VWSJKLQTNLBCHR-UHFFFAOYSA-N 308.179 2.591 0 1 DFAF CC(C)(O)[C@@H](O)Cc1c[nH]c2ccc(C[C@@H]3OC3(C)C)cc12 13378268 HXYYXPJRHVMUQY-HOTGVXAUSA-N 303.402 2.562 0 1 DFAF biogenic Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C 14965029 BPAOIWJIBRXDOC-UHFFFAOYSA-N 323.345 2.942 0 1 DFAF O[C@@](c1ccccc1)(c1nccs1)[C@@H]1CC2CCN1CC2 29544116 VXUWOAJPTAZZDD-DOTOQJQBSA-N 300.427 2.863 0 1 DFAF c1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1 36176934 UUMSDVQHQXYOFA-UHFFFAOYSA-N 319.368 2.943 0 1 DFAF C[C@H]1C[C@H]2[C@@H]3C(C)(C)OC(=O)[C@]3(C)C(=O)[C@]23C(=O)[C@H](C)CC[C@H]13 39091508 LUSIDMIZRMEVBC-IFEIQORVSA-N 318.413 2.785 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)CC2=O 95912147 HJWPHOMVWPXXPK-CQSZACIVSA-N 314.293 2.836 0 1 DFAF biogenic,in-vitro O[C@@H](CNCCOc1ccccc1Cl)COc1ccccc1 169330714 NSMZUPZPCOOKNK-AWEZNQCLSA-N 321.804 2.748 0 1 DFAF CN(C)C[C@@H]1CCC[C@H](CN(C)C)[C@H]1OC(=O)c1ccccc1 299814842 UEZMSPFEZNNVJU-BCDXTJNWSA-N 318.461 2.752 0 1 DFAF OCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586894603 OAGDPGKZYOLLHQ-UHFFFAOYSA-N 309.085 2.879 0 1 DFAF COc1cncc2nc(-c3ncc(Br)cc3F)[nH]c12 587157880 OPNJAXJBILPZJU-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF COc1cc2nc(-c3cccc(NC(N)=O)c3)[nH]c2cc1OC 587242092 MUBWIQGSAXXQBK-UHFFFAOYSA-N 312.329 2.738 0 1 DFAF NCc1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 587245858 FNSZQJDZLMHMJO-UHFFFAOYSA-N 303.163 2.846 0 1 DFAF CCOC(=O)C1[C@H]2CC3(CC(=O)c4cc(C)cc(N)c4O3)C[C@H]12 587397907 BXXFFEIGDYZDFX-CSWZCGBMSA-N 315.369 2.500 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(Cl)nc1N)[C@@H](C2)C3=O 587421788 NCTOOEIPBPXDRJ-ZUZCIYMTSA-N 316.744 2.815 0 1 DFAF COc1ccc(-n2cc3[nH]c(-c4cccs4)nc(=O)c3n2)cc1 653767628 LOTZSGUZXZBKGJ-UHFFFAOYSA-N 324.365 2.846 0 1 DFAF CC[C@]12CC[C@H](O)N3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@@H]32 2356568152 GPZAAEDJFTXBIR-DKKFBQAASA-N 312.413 2.944 0 1 DFAF CC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4965681 JDYQUIXACOFNLS-QWHCGFSZSA-N 321.396 2.984 0 3 DFAF CCOc1ccccc1C(=O)Nc1ccc2[nH]c(C)nc(=O)c2c1 201452443 BUPAUTONGSKLHP-UHFFFAOYSA-N 323.352 2.883 0 3 DFAF COc1cccc(CN2C[C@H]3C[C@H]2C(=O)Nc2ccccc2O3)c1 2356308430 RONQPPMZVHYZCI-WBVHZDCISA-N 324.380 2.669 0 1 DFAF CCCCc1c(O)[n+](-c2ccc(C)cc2)c2ccc(C)nn2c1=O 4114634 MZDBZHSHXXCHNE-UHFFFAOYSA-O 324.404 2.636 0 1 DFAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1O 4214650 LQYBHCQQXUNUQQ-JKIFEVAISA-N 310.438 2.769 0 1 DFAF CCO[C@H]1Sc2nnc(CC)n2N=C1c1ccc(F)cc1 103174225 DPQAQIIYBVXXPN-ZDUSSCGKSA-N 306.366 2.700 0 1 DFAF CNC(=O)[C@@H](OC)c1cccc(COc2ccccc2OC)c1 103199568 MKYRDCYIADQMKW-KRWDZBQOSA-N 315.369 2.708 0 1 DFAF Cc1cccc2c1c(O)c(C(=O)N(C)c1ccccc1)c(=O)n2C 102213158 HNXHHPUDXFCAAW-UHFFFAOYSA-N 322.364 2.829 0 1 DFAF Cn1c(OC2CCCCC2)nc(C[C@]2(C)CCCO2)cc1=O 27523690 KEBKLANJKMFLSP-KRWDZBQOSA-N 306.406 2.603 0 1 DFAF Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21 29042914 HBUMHMSTPKZGKJ-UHFFFAOYSA-N 317.352 2.863 0 1 DFAF O=C(N[C@H]1CCOc2ccccc21)c1ccc2cnccc2n1 26668709 CPIUBBCWXVRIJW-HNNXBMFYSA-N 305.337 2.883 0 1 DFAF CCNCCC(=O)N1c2ccccc2NC(=O)c2ccccc21 26749085 UUFCGPDMLBUHCQ-UHFFFAOYSA-N 309.369 2.917 0 1 DFAF CC(=O)N1CCC[C@H]2[C@H]3CC4=C(CCC(=O)N4)[C@]21C[C@H](C)C3 2356638613 LAOOFUIOMQMEJA-IUWMUCMRSA-N 302.418 2.598 0 1 DFAF Cc1ccc(Cl)c([C@@H](C)S(=O)(=O)c2cccc[n+]2[O-])c1 27524773 LBBJYTCMWFWLHZ-LLVKDONJSA-N 311.790 2.817 0 1 DFAF CSc1ncc2c(n1)-c1ccccc1O[C@H]2N1CCOCC1 31872226 DPRGVYVBRZNFKE-OAHLLOKOSA-N 315.398 2.589 0 1 DFAF CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O 39243759 OULGVMCLFUBXPE-UHFFFAOYSA-N 312.247 2.632 0 1 DFAF CCOC(=O)c1s/c(=N\C(=O)c2cccc(C)c2)oc1C 1911585665 YQQIWBXHNJFLPG-NXVVXOECSA-N 305.355 2.876 0 1 DFAF COc1cc(O)cc2c1-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 15122155 NFBBMGBCDXVPKR-GFCCVEGCSA-N 311.337 2.539 0 1 DFAF biogenic CC(=O)COc1cccc2oc(=O)c(CC=C(C)C)c(O)c12 238759121 XOOUXOJJNVRVJI-UHFFFAOYSA-N 302.326 2.975 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C)c2)N1 587761191 TVTZUUFFSKFLSI-CLAHSXSESA-N 324.197 2.945 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC[C@@H]1CC)CC2=O 587479802 CSNRQUMCYRJFLS-VOJFVSQTSA-N 317.385 2.595 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 587934380 CXIOWESFFFFIDW-HWPZZCPQSA-N 324.384 2.693 0 1 DFAF Fc1ccc(-n2nnc(-c3nc4cnncc4[nH]3)c2C2CC2)cc1 587168908 RJOKXXXYSRCKGD-UHFFFAOYSA-N 321.319 2.617 0 1 DFAF [O-][n+]1ccccc1SCc1nc2cc(F)c(F)c(F)c2[nH]1 586969243 IXUHKGVELBQRDW-UHFFFAOYSA-N 311.288 2.906 0 1 DFAF CC1(C)CCC(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)CC1 587961045 OYZIETCLIKTFOR-UHFFFAOYSA-N 321.446 2.969 0 1 DFAF N[C@H](N=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587176173 GLOGRCGJPLEPBP-CQSZACIVSA-N 310.292 2.969 0 1 DFAF CC(C)COc1cccc(OCc2nc3ccnc(N)c3[nH]2)c1 587566181 ZKIMQZSZFJJFDP-UHFFFAOYSA-N 312.373 3.154 0 1 DFAF CCOC(=O)[C@@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442518 PLASNEYONRDAHS-JCGVRSQUSA-N 316.353 2.545 0 1 DFAF COC(=O)c1cc2nc(-c3cc(S)ccc3F)[nH]c2cn1 587142603 HRKKZPJCCRKUNF-UHFFFAOYSA-N 303.318 2.839 0 1 DFAF Cn1nc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c1O 587154573 DXJNYPQRDXURSJ-UHFFFAOYSA-N 316.214 2.707 0 1 DFAF C=C1Nc2scc(-c3ccc(OC)c(OC)c3)c2C(=O)N1N 958054829 GYKRHBHUXBVDRX-UHFFFAOYSA-N 317.370 2.645 0 1 DFAF CCn1cc([C@@]2(CC)NCCc3nc4ccccn4c32)c(C)n1 962989475 QKJPPFDFPXXTRE-GOSISDBHSA-N 309.417 2.658 0 1 DFAF Oc1ccc2c(c1)[C@@H](c1cnn(-c3ccc(F)cc3)c1)NCC2 963329544 OIPBRZQBPPPZTR-GOSISDBHSA-N 309.344 2.952 0 1 DFAF Cc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1 1772588054 NGVAJGDSQBBJLJ-UHFFFAOYSA-N 316.304 2.874 0 1 DFAF CN(Cc1cnccn1)c1nncc(-c2ccc(Cl)cc2)n1 12590483 UYIKBMBFUOJJKX-UHFFFAOYSA-N 312.764 2.618 0 1 DFAF Cc1coc2c3c(ccc2c1=O)OC[C@H]1[C@@H]3CC(=O)OC1(C)C 169330932 CCEVOJFXWRHDHL-RYUDHWBXSA-N 314.337 2.919 0 1 DFAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1c[nH]c2ccccc12 169690555 HLJNMRQANJOEON-LSDHHAIUSA-N 323.356 2.634 0 1 DFAF O=c1cc(O)[nH]c2cc(Br)c(Br)cc12 137248259 DWKKKSBOIGANNF-UHFFFAOYSA-N 318.952 2.759 0 1 DFAF COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O 45301884 WJAKEYFSBYCREY-UHFFFAOYSA-N 311.337 2.709 0 1 DFAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OC)cc1OC 621474190 MTTACTDRIHXUHI-NXXVSJRMSA-N 322.386 2.510 0 1 DFAF c1ccc(OCc2cc3n(n2)CCC[C@H]3N2CCOCC2)cc1 299840661 YGWIOKFZGOJWKC-QGZVFWFLSA-N 313.401 2.629 0 1 DFAF Fc1ccc(CN(Cc2nn[nH]n2)c2ccccc2)c(F)c1 473116252 WEWGIPKJNQDYDR-UHFFFAOYSA-N 301.300 2.685 0 1 DFAF CCOC(=O)[C@H](F)[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587382960 PWKCHLOXKFOEOZ-GOEBONIOSA-N 309.337 2.592 0 1 DFAF O=S(=O)(/C=C\c1nc2cc(F)cnc2[nH]1)c1ccccc1 586924710 UJMVJUMMSLQACF-SREVYHEPSA-N 303.318 2.542 0 1 DFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cncnc4[nH]3)cc2N1 587122749 DDKKSKAWZXPQKB-RCOVLWMOSA-N 323.282 2.524 0 1 DFAF OCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586894944 ZRJCJBQYGRXLBL-UHFFFAOYSA-N 309.085 2.879 0 1 DFAF O=C(O)CCCc1nc2cccc3c2c(c1CCC(=O)O)CC3 587214933 FYUBADOHUHSQHF-UHFFFAOYSA-N 313.353 2.758 0 1 DFAF Cc1c(-c2nc3nc(Cl)ncc3[nH]2)oc2c1[C@@H](O)CCC2 586905518 SBGNVRKTSXHXQS-QMMMGPOBSA-N 304.737 2.944 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(=O)O)C1)CC2=O 587479883 DALHEVWMAJJTSP-QGHHPUGFSA-N 304.342 2.933 0 1 DFAF NC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1 1772622349 TXJCFAYDADYYJH-UHFFFAOYSA-N 307.357 2.775 0 1 DFAF CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(OC)c1 13680764 ABTVQMVQTZZAIR-UHFFFAOYSA-N 316.386 2.556 0 1 DFAF CC(C)(C)NC[C@H](O)COc1cccc2c1[C@]1(O)CCCC[C@H]21 27872248 GGXUJGISHRKINL-OHNRDTAOSA-N 319.445 2.673 0 1 DFAF O=C1O[C@@H](O)C(c2ccc3ccccc3c2)=C1Br 28642590 IBKWHXBLINPTLG-CYBMUJFWSA-N 305.127 2.821 0 1 DFAF COc1cccc(C(=O)Cn2c3c(sc2=N)CCCC3)c1 27560328 QEWCYULQWRAMSU-UHFFFAOYSA-N 302.399 2.799 0 1 DFAF CCOc1cccc(-c2nc(CNCCN3CCCC3)co2)c1 72185629 DUYWEWPRBLEIAF-UHFFFAOYSA-N 315.417 2.926 0 1 DFAF C/C=C(\C)C(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1 84741904 YTEQYCPNNDZMAE-FPYGCLRLSA-N 303.343 2.808 0 1 DFAF COc1ccc(CCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 299807620 LGXPKRSFNASKEC-KDYLLFBJSA-N 308.374 2.872 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 587785092 LHYYNGMVFKZYDM-RYUDHWBXSA-N 322.368 2.671 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1[nH]nc4ncccc14)[C@@H](C2)C3=O 587438820 IBKBHPHJGVIGHV-KPZWWZAWSA-N 321.336 2.629 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(CO)on1)CC2=O 587482623 JTXWYMODTRAMKC-QGZVFWFLSA-N 317.341 2.706 0 1 DFAF N=C(N)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587060023 YOJPTVFHDJFPMV-CYBMUJFWSA-N 300.749 2.582 0 1 DFAF Cc1c(F)ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961389 IGQULAWRXZBIGE-ZETCQYMHSA-N 319.365 2.942 0 1 DFAF CCCCOC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442094 OGAUIKYOMNBCAZ-ACJLOTCBSA-N 318.369 2.935 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CCN(CC)C(=O)C1)CC2=O 587475370 KZAKULMMVKDHMH-GOSISDBHSA-N 317.385 2.691 0 1 DFAF CC(=O)C[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2C1=O 957820216 FESPFEROHMNCHN-HOCLYGCPSA-N 324.332 2.873 0 1 DFAF Cc1ccc(-c2nn3ccc(C)nc3c2CC(=O)N(C)C)cc1 13674652 ZSVTXHJVOOLAPX-UHFFFAOYSA-N 308.385 2.644 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1cc(O)ccc1O)CC2=O 2356417468 BQHQTLWPZPPPKG-CQSZACIVSA-N 302.282 2.519 0 1 DFAF O=c1c(NCc2ccc(Cl)cc2)c(Nc2ccncc2)c1=O 102945575 LCKDESRGCHSHHO-UHFFFAOYSA-N 313.744 2.687 0 1 DFAF CNC(=O)CNCc1ccc(OCc2cccc(Cl)c2)cc1 27652164 RHRYIUXBUMJMRA-UHFFFAOYSA-N 318.804 2.755 0 1 DFAF CN(C)CCN1C(=O)CS[C@H]1C12CC3CC(CC(C3)C1)C2 28713221 XSYDWWJYKHOJOB-AIWVUANBSA-N 308.491 2.666 0 1 DFAF N=C(N)c1ccc(-c2cc(-c3cccc(C(=N)N)c3)on2)cc1 28644649 OEBLHCDBBZCUPA-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF N=C(N)c1ccc2nc(Cc3nc4cc(Cl)ccc4[nH]3)[nH]c2c1 28569593 KMDMKWVPTMWHPW-UHFFFAOYSA-N 324.775 2.967 0 1 DFAF CC(=O)O[C@H]1CC2=CCC[C@@](C)(OC2=O)[C@@H](O)CC(C)(C)C1 2356754233 PDWBJDXKOHWKOI-GRDNDAEWSA-N 310.390 2.511 0 1 DFAF CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cccc(C)c21 35941467 CGOVZFQITKLZOW-MJGOQNOKSA-N 314.404 2.818 0 1 DFAF COc1cc(F)ccc1-c1cncc(CNC(=O)N(C)C)c1 71341206 HTZCRYNMMLVGGD-UHFFFAOYSA-N 303.337 2.668 0 1 DFAF O=C1CS[C@H](c2ccncc2)N1Cc1nc2ccccc2[nH]1 40391137 MXMMJKKPFOHLIE-MRXNPFEDSA-N 310.382 2.732 0 1 DFAF O=C1Nc2cc([C@H](O)C(=O)O)ccc2Nc2cc(Cl)ccc21 87612939 WRPRIGJYUBNWER-ZDUSSCGKSA-N 318.716 2.767 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccc(F)cc1 148814140 PAFOLWROQXCEBS-SMDDNHRTSA-N 309.337 2.579 0 1 DFAF Fc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1 263620738 MFPWDFATUAKLEA-UHFFFAOYSA-N 311.364 2.524 0 1 DFAF in-vitro C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(C2CC2)N1 587828462 SRGQSMYFVSBTLL-RMLUDKJBSA-N 314.198 2.720 0 1 DFAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(Cl)ncnc2[nH]1 587162387 BRTYPVUTWQCBPQ-LLVKDONJSA-N 305.744 2.796 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1CCO)[C@@H](C2)C3=O 587451673 QWOSPINEKHIZMG-YEWDVWPNSA-N 302.370 2.754 0 1 DFAF Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1 584905610 UTFTUBTWHNJKBO-UHFFFAOYSA-N 310.445 2.962 0 1 DFAF in-vitro COc1cc2c3c(c1)O[C@@H](c1ccnc(SC)n1)[C@@H](C2)C3=O 587450402 FVTDJDAVFMWVEP-ZUZCIYMTSA-N 314.366 2.696 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1 587243020 AZLGVTQLWDDKLW-UHFFFAOYSA-N 309.329 2.692 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)n[nH]1)[C@@H](C2)C3=O 587424169 XWCREDVNKJRXFU-RMLUDKJBSA-N 324.258 2.926 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(CCO)cc4[nH]1)(C3)C2 587969013 KQGPNGAEYWCBSX-UYPNQKMKSA-N 310.397 2.745 0 1 DFAF CCOC(=O)[C@@H]1CC[C@H](C)C[C@@]12NCCc1ccc(O)cc12 963342649 QYUKABYNDKAWEK-XLWVJDPXSA-N 303.402 2.733 0 1 DFAF CCCCC[C@H](O)CC(=O)CC[C@H]1CC[C@H](O)[C@H](OC)C1 5513254 ONQQLFWDTJJQKU-NXNVCVFFSA-N 300.439 2.843 0 1 DFAF in-vitro CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nccc(=O)[nH]1 12312086 LIGHJLLRNYIDSK-XQQFMLRXSA-N 324.446 2.866 0 1 DFAF O=C(O)CNc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12 5425 UJAOIPMPKPYADL-UHFFFAOYSA-N 315.112 2.736 0 1 DFAF CCCOC[C@H](CO[P@](=O)(O)OC)SC(=O)CCC 27330737 KIRKVMAGFPLOAY-SNVBAGLBSA-N 314.340 2.605 0 1 DFAF CO[P@@](=O)(O)C(CCCc1ccccc1)[P@@](=O)(O)OC 29220366 PPGHNWBAXMWYCX-UHFFFAOYSA-N 322.234 2.999 0 1 DFAF CN1[C@H]2CC[C@@H]1[C@H](c1cncc(I)c1)C2 35875719 XHANNERZOZVNJM-SDDRHHMPSA-N 314.170 2.636 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cn[nH]c1 1911585375 HGVBOSLUGFBMKS-HNNXBMFYSA-N 323.356 2.590 0 1 DFAF CC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(CO)OC(=O)C[C@@H]2C1(C)C 14588051 MEOOEKUHUBRFQB-LBTNJELSSA-N 322.401 2.535 0 1 DFAF biogenic CC(C)=CCOc1cc(O)c2c(=O)c(=O)c3c(O)cc(C)c1c32 198422561 FCPXFCYEMQOSCA-UHFFFAOYSA-N 312.321 2.654 0 1 DFAF Cc1c(Cl)cccc1CNC(=O)[C@@H]1CCC(=O)N1C1CCC1 95565568 DYOGPEBHHKJXFD-HNNXBMFYSA-N 320.820 2.808 0 1 DFAF COc1cc(OC)c2nc(-c3cc(F)cnc3OC)[nH]c2c1 587175876 JHXUEYNQYHHZQA-UHFFFAOYSA-N 303.293 2.790 0 1 DFAF Fc1c(Br)cc2nc(CC3OCCO3)[nH]c2c1F 586906803 AFDJEVTZRAEGFN-UHFFFAOYSA-N 319.105 2.519 0 1 DFAF C[C@]1(CCn2cncn2)CC(=O)c2ccc3c(c2O1)CCCC3 587517756 UIHIQXONHVQQSY-SFHVURJKSA-N 311.385 2.971 0 1 DFAF O=c1c[n+](-c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)[nH]o1 587211363 QCROCWGUKBSUCV-UHFFFAOYSA-O 316.340 2.558 0 1 DFAF Cc1cc2c(cc1O)[C@@]1(CCC[C@H]1CCF)N[C@H](C(=O)O)C2 963494159 XVPLOPDFQNPTLM-JDFRZJQESA-N 307.365 2.655 0 1 DFAF COC(=O)C1=C[C@]2(CC1)NCCc1c(OC)ccc(Cl)c12 963258138 NXMMVCCCDCERLU-INIZCTEOSA-N 307.777 2.583 0 1 DFAF CON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@H]1C 1772584984 MIJBCTJKRMUSHY-OCCSQVGLSA-N 312.410 2.624 0 1 DFAF COc1cc2c(cc1O)-c1cc3ccc(OC)c(O)c3c[n+]1CC2 13509022 DRAPVRZDBZHUPL-UHFFFAOYSA-O 324.356 2.779 0 1 DFAF in-vitro Cc1ccc(-c2cc(Cl)nc(N3CCN(C)CC3)n2)cc1 13808376 YNYKGQQIUNZMTE-UHFFFAOYSA-N 302.809 2.857 0 1 DFAF C[C@H]1Cc2c(Cl)nc3nc4c(c(N)c3c2NC1=O)CCCC4 1857587116 WYNOBAKYVBTSCQ-ZETCQYMHSA-N 316.792 2.875 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O 13470379 FITTWLFIFVRTBR-ZEHJPDPISA-N 304.430 2.852 0 1 DFAF C[C@@H]1CCC[C@@H](NC(=O)C[C@@H]2Nc3ccccc3NC2=O)[C@@H]1C 7991331 KXUMMGRAULKKMW-JXFSHQFZSA-N 315.417 2.750 0 1 DFAF CC[C@]1(CC(=O)O)OCCc2c1[nH]c1c([C@@H](C)O)cccc21 29462324 IIJKSRXOHAISPV-BMLIUANNSA-N 303.358 2.874 0 1 DFAF CCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1 64540752 PZUVOFRWCMMTCS-UHFFFAOYSA-N 306.406 2.556 0 1 DFAF O=C1Nc2ccccc2C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]12 28252761 KONGMPFKDDRWMF-QGZVFWFLSA-N 317.348 2.687 0 1 DFAF COc1ccc(-c2c(NCCc3ccc(C)cc3)c(=O)c2=O)cc1 20509620 GRUJEXVBJIVLFL-UHFFFAOYSA-N 321.376 2.921 0 1 DFAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@H](C)[C@]21C 139087571 BJZDFNTVEARZNU-DPNNERCCSA-N 320.385 2.551 0 1 DFAF C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21 82158430 NDCRHTQLZWHNTR-LLVKDONJSA-N 320.352 2.593 0 1 DFAF CC(C)c1nc2nc(N3C[C@@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82232190 ZCNPUQGRHGPTBT-TXEJJXNPSA-N 300.406 2.924 0 1 DFAF CC[C@H](C)NC(=O)c1nc(-c2cccc(Cl)c2)cnc1N 473099691 HDULHGGZQZTDOW-VIFPVBQESA-N 304.781 2.908 0 1 DFAF CCCCOC(=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440385 GRENXSMNNHLRQS-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)ncc2[nH]1 587960984 CZUIBTXTSMBJNK-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF COC(=O)c1[nH]c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C 587396503 LLHRCAUNCTWQNR-AWEZNQCLSA-N 314.341 2.707 0 1 DFAF CCOc1cc(OC)ccc1-c1ccc2c(O)nc(O)nc2n1 587559017 DVUBZNLESFISHT-UHFFFAOYSA-N 313.313 2.510 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(F)cnc1OC)[C@@H](C2)C3=O 587426642 DQODVZWAXQGSFV-ZBEGNZNMSA-N 315.300 2.727 0 1 DFAF Oc1ccc(O)n1-c1nn(COc2ccccc2F)cc1Cl 587945699 MSKBKJHBPSIFDT-UHFFFAOYSA-N 323.711 2.914 0 1 DFAF C[C@H](CCc1nc2cc(Br)ncc2[nH]1)CC(=O)O 587961634 VESWHCHAKWLQDL-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CNC(=O)OC(C)(C)C)O2 587388212 XYTFHYSBZKGRLA-KRWDZBQOSA-N 320.389 2.826 0 1 DFAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cnncc2[nH]1)C(C)(C)C 587206072 UYPLZONCDXDEOR-GFCCVEGCSA-N 319.409 2.835 0 1 DFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](CCc2ccc(O)cc2)N1 962909184 KRVZNRDLUYIRDW-CVEARBPZSA-N 315.344 2.804 0 1 DFAF Oc1ccc2c(c1)[C@@H](c1cnc(F)c(Br)c1)NCC2 963341580 MSOPSDIKEXQZSI-CYBMUJFWSA-N 323.165 2.924 0 1 DFAF CCC[C@H]1CC[C@](CCC)(n2c(=O)[nH]c3nc[nH]c3c2=O)C1 144261394 KDVDHEFNRCQNIQ-ZBEGNZNMSA-N 304.394 2.509 0 1 DFAF N[C@H](Cc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1)C(=O)O 1772639313 DEPCDIKTLCGBCH-CQSZACIVSA-N 319.744 2.660 0 1 DFAF O=C1NN=C([C@@H]2CCc3nc(-c4ccccc4)oc3C2)[C@@H]2C[C@@H]12 168883047 SESDLRSMCXMCKI-JHJVBQTASA-N 307.353 2.568 0 1 DFAF O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccco1 53243911 CVCONTQNYILFGQ-UHFFFAOYSA-N 307.107 2.566 0 1 DFAF C[C@H]1CC[C@H](C(=O)N2C[C@@H]3CN(c4ccccn4)C[C@@H]3C2)CC1 101695102 NOHPSKKJAKGCOG-WNKDZCFJSA-N 313.445 2.803 0 1 DFAF CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1 101548482 KWKMUTBWQNMORT-BETUJISGSA-N 311.389 2.841 0 1 DFAF Cn1c(=O)oc2cc(-c3coc(=O)n3-c3ccccc3)ccc21 58591949 ZYXMZZPVMYYUMC-UHFFFAOYSA-N 308.293 2.542 0 1 DFAF COc1ccc(Sc2ccc(S(N)(=O)=O)s2)cc1 28097520 NZRGTQWBNHKQJU-UHFFFAOYSA-N 301.414 2.555 0 1 DFAF C[C@H](C1=C(O)[C@@](C)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1 26842537 QEMFELKWQZBUPG-VOJFVSQTSA-N 317.385 2.832 0 1 DFAF O=C(NCc1cccc(O)c1)c1cc2ccc(O)cc2cc1O 27547762 LCIORAHEOFPERX-UHFFFAOYSA-N 309.321 2.887 0 1 DFAF CCCCOc1ccc([C@](C)(O)CCN2CCOCC2)cc1 20756465 CMPQWJBFLCVOLK-GOSISDBHSA-N 307.434 2.795 0 3 DFAF C[C@@](O)(c1cccnc1)c1nc(-c2cccc(CO)c2)cs1 74373149 IQGJCQFVPSCJPD-QGZVFWFLSA-N 312.394 2.953 0 3 DFAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2ncon2)CC1 43080666 VWTOOZUTLQWOPP-GJZGRUSLSA-N 312.373 2.515 0 1 DFAF COc1cc(COC(=O)c2ccc(C)o2)cc(OC)c1OC 84670774 HBLCJDFCGIZJSD-UHFFFAOYSA-N 306.314 2.971 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnc[nH]4)cc3)nc12 45291781 OFNRNSWBCGLJIV-UHFFFAOYSA-N 303.325 2.719 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 263591535 MSVWOZQPSNZAGP-AVNVQCJHSA-N 306.446 2.642 0 3 DFAF CC(C)(C)NCCCNC(=O)c1ccccc1Br 261186078 XLNZDYVMOQSTJF-UHFFFAOYSA-N 313.239 2.957 0 1 DFAF COC(=O)CCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440595 ACLYTBQQXGJOHO-KBPBESRZSA-N 318.369 2.935 0 1 DFAF O=Cc1ccc(OCCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 587566637 WTAGONVNXAPBKE-UHFFFAOYSA-N 324.336 2.768 0 1 DFAF CC(C)(C)C(=O)Nc1cccc(-c2nc3cnnc(O)c3[nH]2)c1 587241693 HFXPXRIIIOLLMD-UHFFFAOYSA-N 311.345 2.710 0 1 DFAF C[C@@H](CSc1ccc(F)cc1)c1nc2c(O)nc(N)nc2[nH]1 587172181 YNSWMZSSKZPQKW-ZETCQYMHSA-N 319.365 2.676 0 1 DFAF c1ccc(C[C@]2(C3CC3)NCCc3nc4ccccn4c32)nc1 962988294 XVNXJRVZGJGVDW-LJQANCHMSA-N 304.397 2.723 0 1 DFAF CN1CCN(C[C@@H](OC(=O)c2ccccc2)c2ccccc2)CC1 95696528 CUBOFVZSQJNNRB-LJQANCHMSA-N 324.424 2.832 0 1 DFAF CS(=O)(=O)Nc1ccc(N2CCCCC2)c2cccnc12 1857544765 ILDGEMJNSIWAPX-UHFFFAOYSA-N 305.403 2.597 0 1 DFAF COc1ccc(C2=C(c3ccc4c(c3)OCO4)COC2=O)cc1 1857772274 MPLLWKGJYOXNFP-UHFFFAOYSA-N 310.305 2.892 0 1 DFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(F)c1 28391124 QLMGZEUCKMMUCT-UHFFFAOYSA-N 321.311 2.787 0 1 DFAF CS[C@@]1(CC(=O)N2CCCCC2)C(=O)Nc2ccccc21 1869944 DANLJVPCURZFLE-MRXNPFEDSA-N 304.415 2.600 0 1 DFAF CN[C@@H]1Cc2c[nH]c3c(Cl)ccc(c23)[C@]12C=C(C)C(=O)O2 5767714 SDYOUVJWVNBXPX-MLGOLLRUSA-N 302.761 2.664 0 1 DFAF biogenic CCc1cc(CCN2C(=O)c3ccccc3C2=O)c(OC)nc1C 5847576 QYSSLWCBEHQZFN-UHFFFAOYSA-N 324.380 2.800 0 1 DFAF CC[C@H](c1nc(N(C)C)[nH]c(=O)c1C)c1c(F)cccc1F 28866691 AJRJTFQSUQGEMH-JTQLQIEISA-N 307.344 2.964 0 1 DFAF NC(=O)C[S@](=O)Cc1ccccc1-c1ccc(Cl)cc1 36485754 NGKMIRWLVJBBBI-FQEVSTJZSA-N 307.802 2.741 0 1 DFAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(O)cc(O)c12 40828615 YXEDWXKXAROFJA-UHFFFAOYSA-N 312.277 2.642 0 1 DFAF CCCN1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21 40937776 DTNBLXRAVILHMO-IAGOWNOFSA-N 303.402 2.961 0 1 DFAF CCn1c2c(c3ccccc31)CC[C@H](CN1CCOCC1)C2=O 59283689 LOLLKCUEBVBHJG-CQSZACIVSA-N 312.413 2.739 0 1 DFAF Cc1cccc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1 96178175 QZFQPDOQMLJUMS-UHFFFAOYSA-N 306.325 2.793 0 1 DFAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F 100081551 UXUWXYVYMSXPBA-JTQLQIEISA-N 311.316 2.733 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 206337020 SFTQDPVLDKOILY-WAQGOIAOSA-N 308.418 2.903 0 1 DFAF endogenous,in-man Cc1nc2c(-c3nc(-c4ccc(N)cc4)n[nH]3)cccn2c1C 230565645 RJZHUCQIRTZXGU-UHFFFAOYSA-N 304.357 2.985 0 1 DFAF OCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@H]32 238761503 BEOISZGDGSWYCY-NEWSRXKRSA-N 312.413 2.598 0 1 DFAF COc1ccc2nc(-c3ccccc3)c(S(C)(=O)=O)nc2c1 299855332 DMVZEMSNKYYSMK-UHFFFAOYSA-N 314.366 2.709 0 1 DFAF COC(=O)c1cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2cn1 586880375 PWNRGRUWBJLJSN-SREVYHEPSA-N 323.308 2.613 0 1 DFAF O=C1CSC[C@@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)N1 587043741 LZVMRMUUVUJMDQ-VIFPVBQESA-N 319.283 2.625 0 1 DFAF CNC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587102935 BSRNOLWOCMPBPR-UHFFFAOYSA-N 302.333 2.735 0 1 DFAF COC(=O)C1(c2nc3cccc4c3c(c2C)CC4)CCOCC1 587216143 TWUOPOKUCWJFHA-UHFFFAOYSA-N 311.381 2.863 0 1 DFAF CC[C@]1(C2CCNCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438288 DYGQYLFVXLGZFU-RDTXWAMCSA-N 301.386 2.591 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cc(CO)ccn1)CC2=O 587490825 ZPFHJKYGXBJGOJ-KRWDZBQOSA-N 313.353 2.939 0 1 DFAF O=C(c1n[nH]c2c1CCC2)n1nc2cc1Oc1ccc(F)cc1-2 587875774 MKRBVOMXEAWGRF-UHFFFAOYSA-N 310.288 2.695 0 1 DFAF Cc1cccc(C)c1OCCOCCN[C@@H]1CCCC[C@H]1O 653730894 XXLXGOSPRKMNQE-IAGOWNOFSA-N 307.434 2.592 0 1 DFAF COc1ccccc1-n1cc2nc(-c3ccco3)nc(N)c2n1 653853995 LWSIGDYBASIJSD-UHFFFAOYSA-N 307.313 2.666 0 1 DFAF O=C1OC[C@H](Cc2ccccc2)[C@H]1Cc1ccc2c(c1)OCO2 1772582398 IVJTUCLZXFAWQN-JKSUJKDBSA-N 310.349 2.990 0 1 DFAF CCCCn1nnnc1[C@]1(C)CCC(=O)N1CC1CCCCC1 199215259 IXFXNPDSYJSOHL-KRWDZBQOSA-N 319.453 2.891 0 3 DFAF CC=CC[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@@H]1CC 2356439093 DGTXWIIFBBXJAA-DCXPXDSUSA-N 310.434 2.845 0 1 DFAF Cc1ccc([C@@H](C)n2cc(C(=O)NCc3cccnc3)nn2)cc1 4093117 YREJISSWTWARSS-CQSZACIVSA-N 321.384 2.521 0 3 DFAF OCCN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 22937715 UAAUMFKLNOFEDU-LEWJYISDSA-N 322.452 2.873 0 1 DFAF O=C(c1cc2c(cn1)sc1ccccc12)N1CCCNCC1 26835398 JZUCBCJYYZXVBN-UHFFFAOYSA-N 311.410 2.885 0 1 DFAF CCC[C@@H](C)OC(=O)N1CCC[C@](O)(c2ccccc2)C1=O 26170614 LBICOVJKZOJWMI-DYVFJYSZSA-N 305.374 2.822 0 1 DFAF CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2c1nnn[nH]1 58608638 YLPPOMPCVPFTDT-MQYQWHSLSA-N 303.797 2.587 0 1 DFAF CNC(=O)OC1CCN(c2ccc(-c3cccs3)nn2)CC1 27198792 NFOAWIWKWVCEMF-UHFFFAOYSA-N 318.402 2.530 0 1 DFAF Nc1nc(N)c2c(CNc3cccc4c3CCCC4)c[nH]c2n1 29468092 CAYFHAJGILGDLV-UHFFFAOYSA-N 308.389 2.613 0 1 DFAF CCCN(C[C@H](C)O)[C@@H]1CCc2cc(OC)c(OC)cc2C1 29546735 HRJACMZUAXVAOH-XJKSGUPXSA-N 307.434 2.654 0 1 DFAF Oc1ccc(CO[C@@H]2COc3c(ccc4c3OCO4)C2)cc1 2356648418 ZOGSNRBCBBWRGW-AWEZNQCLSA-N 300.310 2.641 0 1 DFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4CC(=O)O[C@H]4CC[C@H]32)O1 2356864686 VYFGKSUQUAYCRF-CVCIJPRTSA-N 324.417 2.522 0 1 DFAF CCCCOC[C@@H](O)CNC(C)(C)Cc1ccc(OC)cc1 40939181 YJOGIITZGLWDTB-INIZCTEOSA-N 309.450 2.784 0 1 DFAF NCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 96286371 MYFMGFTWBXUHOU-UHFFFAOYSA-N 303.369 2.920 0 1 DFAF Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)CCO2 96271506 OSDDYXBTLSHLFU-UHFFFAOYSA-N 316.430 2.503 0 1 DFAF COc1ccc2c(=O)n(C[C@@H]3CCCCN3C)ccc2c1OC 95517047 KKFVLPGTEPYRFR-ZDUSSCGKSA-N 316.401 2.503 0 1 DFAF COc1ccc(C(=O)c2ccncc2)c2cc(C(F)(F)F)nn12 96933411 LKJCOUAKTBUBPD-UHFFFAOYSA-N 321.258 2.988 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN(C)C)N1 587741137 LYCINZKKJDNTGZ-LKFCYVNXSA-N 315.230 2.899 0 1 DFAF O=C(O)C[C@@H](O)Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 586893623 YKYRDBNEPAYMQI-NSHDSACASA-N 312.325 2.733 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ncccc1OC)[C@@H](C2)C3=O 587436201 NQACXKVFNUCAHU-KPZWWZAWSA-N 311.337 2.762 0 1 DFAF N=c1cc[nH]cc1-c1nc2ccc(Br)c(O)c2[nH]1 587248648 AGLNJCXTOZRFTH-UHFFFAOYSA-N 305.135 2.506 0 1 DFAF CC(=O)Nc1ccc([C@]2(C)NCCc3nc4ccccn4c32)cc1 962982703 JGXGFVMJHSXXNQ-IBGZPJMESA-N 320.396 2.702 0 1 DFAF COc1ccc(C[C@H]2Cc3ccccc3CC(=O)N2)cc1OC 5836363 NISMXJKFRUYLNV-INIZCTEOSA-N 311.381 2.530 0 1 DFAF COc1cccc2c1[C@@](O)(c1ccc(Cl)cc1)N1CCN=C21 13491097 YPRKQXGDPALXAP-KRWDZBQOSA-N 314.772 2.618 0 1 DFAF COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C 13780164 VRMXPMBMTRWBBB-ZROIWOOFSA-N 310.353 2.921 0 1 DFAF CNC1CN([C@H]2c3ccccc3CCc3ccc(OC)cc32)C1 19367451 VIDUWIVCTNAZSQ-FQEVSTJZSA-N 308.425 2.787 0 1 DFAF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1/C=C/c1ccccc1 169690558 DUMIKLKETUSBKO-SXKCSBRWSA-N 310.357 2.818 0 1 DFAF Oc1ccc(CCNCCc2ccc(O)c3nc(O)ccc23)cc1 29481703 LTGPMSONKQWQAZ-UHFFFAOYSA-N 324.380 2.726 0 1 DFAF CCOc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101546086 RXPRTPLKUKKLMV-FKGLVLAHSA-N 301.342 2.547 0 1 DFAF Cc1ccc2nc(NS(=O)(=O)c3ccc(N)cc3)oc2c1 26026713 UHKPPGNGKRJCGB-UHFFFAOYSA-N 303.343 2.519 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1 2356298563 LERYVKUZBIRWNG-HFTRVMKXSA-N 315.461 2.603 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)[C@@H](C)c1cc(=O)cc(OC)o1 2356688840 OEFBQQFPQKKRJV-GGKPKWOWSA-N 322.401 2.632 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@H]([C@H](C)O)OC2 2356794621 IAFUMQZVDAURPY-JCURWCKSSA-N 306.402 2.994 0 1 DFAF CO[C@H](C)CC[C@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243226 PFKQKHCNLSGLJA-FZKQIMNGSA-N 302.418 2.948 0 1 DFAF O=C1NC(=O)N(CCc2ccccc2)/C1=C\c1ccc(O)cc1 38147695 SXBULDIKCMKRBS-VBKFSLOCSA-N 308.337 2.528 0 1 DFAF Cc1sc2nc3ncc(-c4ccccc4)nn3c(=O)c2c1C 95586605 ADJYBKLWAMNKPT-UHFFFAOYSA-N 308.366 2.983 0 1 DFAF C[C@H]1c2[nH]c3cccc(Cl)c3c2C[C@@H]2C(=O)N(C)C(=S)N12 95587780 DVIDNAANUDZIEB-WRWORJQWSA-N 319.817 2.866 0 1 DFAF COc1cccc(Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 389121240 VFIHPIQCAYSXAQ-UHFFFAOYSA-N 300.289 3.000 0 1 DFAF CC1(C)OC(=O)C(c2nc3cccc(C(F)(F)F)c3[nH]2)=C1N 587255605 RYRIXAXUKSYXRQ-UHFFFAOYSA-N 311.263 2.587 0 1 DFAF N[C@@]1(c2nc3ccc(OCc4ccccc4)cc3[nH]2)CCOC1 587248488 RAXDJIHAAXOODA-SFHVURJKSA-N 309.369 2.716 0 1 DFAF COCc1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587411553 DGPOWODIJWNXAK-ZDUSSCGKSA-N 304.371 2.887 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCCO)c1)O2 587397758 ATLZPVIEDDDSEL-QGZVFWFLSA-N 313.353 2.655 0 1 DFAF CN1CCN(c2ccc3nc(-c4cncc(F)c4)[nH]c3c2)CC1 587176896 JDJCPNNVWXIESA-UHFFFAOYSA-N 311.364 2.516 0 1 DFAF Oc1ccc(-c2ccccc2-c2nc3c(O)nc(O)nc3[nH]2)cc1 586898051 GBDIOLRUBXDFAS-UHFFFAOYSA-N 320.308 2.804 0 1 DFAF O=C(/C=C/c1nc2cccc(C(=O)O)c2[nH]1)Nc1ccccc1 587244939 RZKHJKCRVIXRHR-MDZDMXLPSA-N 307.309 2.913 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cc(Br)c(F)cc2[nH]1 586901486 QLXAPGIREUVCOG-JTQLQIEISA-N 317.158 2.516 0 1 DFAF Cc1ccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2c1 586951170 JXHYNNOKYIYOPU-UHFFFAOYSA-N 322.415 2.675 0 1 DFAF c1cncc(-c2cnc3sc(NCc4ccncc4)nn23)c1 117607597 GHJLWZUCLSKNAE-UHFFFAOYSA-N 308.370 2.860 0 1 DFAF O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2cc3c(cc12)OCO3 5581448 UJFDVDLODPAIOW-UHFFFAOYSA-N 309.277 2.653 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](C[C@H]4OC(=O)[C@@]35CCC(=O)C=C45)[C@H]1CCC2=O 5884800 DTEPGDXMBNRPHO-MNQQMBKVSA-N 314.381 2.603 0 1 DFAF COc1cc2c3c(c1O)C1(CCC(=O)CC1)C[C@H]3N(C)CC2 14679753 BIQCPSFLUXLSBH-CYBMUJFWSA-N 301.386 2.714 0 1 DFAF biogenic Fc1ccc(-c2n[nH]c(-c3ccc([C@H]4CNCCO4)cc3)n2)cc1 205120274 PUMAQCHRHYXNIF-MRXNPFEDSA-N 324.359 2.939 0 1 DFAF C[C@H](NC(=O)c1cccnc1)c1cc2c(cc1Cl)OCCO2 356847 JYUBBTBCNWURLX-JTQLQIEISA-N 318.760 2.997 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2 2356305773 FEBVGUHAUGHODG-OWCLPIDISA-N 302.418 2.625 0 1 DFAF Clc1ccc(N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)nn1 100960424 SQILFECQDJDVTK-GJZGRUSLSA-N 314.820 2.983 0 1 DFAF CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccsc3)nc12 27896435 IMPPAEZACSURGI-UHFFFAOYSA-N 314.414 2.583 0 1 DFAF C/C=C(\C)CN1CCN(c2ccc(C(=O)OCC)cc2)CC1 29050837 HOOHSOOEZSDERH-SYZQJQIISA-N 302.418 2.952 0 1 DFAF Nc1ncc(-c2ccccc2O)nc1C(=O)Nc1ccccc1 71330429 AJDRDEDTQRQPOR-UHFFFAOYSA-N 306.325 2.684 0 1 DFAF O[C@H](CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)CCN2 20287227 LGDWODSGZRYTDQ-HXUWFJFHSA-N 323.440 2.510 0 3 DFAF COC1=CC(=O)O[C@H](C=CC=CC=CC=C(Cl)C(=O)O)C1 2356569470 MNZFRTMXWSABEV-LLVKDONJSA-N 310.733 2.708 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61896758 MXJNVLMAAFHEFZ-LJQANCHMSA-N 316.445 2.870 0 3 DFAF NC(=O)c1cnc(N2CCCCC2)c2c1[nH]c1ccc(F)cc12 72125104 MMGYQTOTWDVWKG-UHFFFAOYSA-N 312.348 2.944 0 1 DFAF COc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1 71329084 ALPBBUPCYNBASR-UHFFFAOYSA-N 320.352 2.987 0 1 DFAF c1ccc(N2CCN(CCc3ccc4[nH]cnc4c3)CC2)cc1 40951566 ZEPZMRXUVAISFZ-UHFFFAOYSA-N 306.413 2.928 0 1 DFAF CC(C)OC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1 84730436 GCRBCSGAZDAHBH-UHFFFAOYSA-N 307.331 2.860 0 1 DFAF C/C=C1/CN2[C@@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccc(O)cc12 238779836 DRGANSOIESOOTK-FIMHOAISSA-N 324.424 2.740 0 1 DFAF COc1ccc(N2C(=O)C[C@@H](c3noc4ccccc34)C2=O)cc1 299825550 DIHIKQTUCPSSBC-AWEZNQCLSA-N 322.320 2.884 0 1 DFAF O=C(O)COCc1nc2ccc(SC(F)(F)F)cc2[nH]1 587563533 SXMWXBFXXJSKJZ-UHFFFAOYSA-N 306.265 2.776 0 1 DFAF CCOC(=O)c1nnsc1[S@@](=O)c1ccc(Cl)cc1 1857582247 LBXKGYHWRYBKPJ-IBGZPJMESA-N 316.791 2.535 0 1 DFAF Cc1nnc2ccc(-c3cnn(C)c3Oc3ccccc3)nn12 1772580562 PABNTFSOLMJZLZ-UHFFFAOYSA-N 306.329 2.626 0 1 DFAF O=C([C@H]1Cc2c(sc3ccccc23)CN1)N1CCCCC1 13833813 POLMBXZQAGKHEK-CQSZACIVSA-N 300.427 2.928 0 1 DFAF CN(C)CCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2 1857594953 MZLOSGDEZOYGJJ-UHFFFAOYSA-N 315.369 2.918 0 1 DFAF COc1cc2c(cc1OC)[C@H](C)N([C@H]1CCCC[C@@H]1O)CC2 261302796 BTTDLULWNCARCO-RCBQFDQVSA-N 305.418 2.926 0 1 DFAF CN1C(=O)c2ccccc2NC(=O)[C@H]1Cc1c[nH]c2ccccc12 2356419399 QYBGEUDXQJVALS-QGZVFWFLSA-N 319.364 2.803 0 1 DFAF CCOC(=O)N1CCC(c2cc(O)n(-c3ccccc3)n2)CC1 100905619 WBAHPMYJAPUACZ-UHFFFAOYSA-N 315.373 2.914 0 1 DFAF N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1 66074500 LCCVAFNHKYZRIL-QGZVFWFLSA-N 318.371 2.541 0 1 DFAF Cc1c(Sc2ccccc2)n(COCCO)c(O)nc1=S 29203981 OQNIXHQRAHJWEA-UHFFFAOYSA-N 324.427 2.744 0 1 DFAF C[C@@H](C(N)=O)c1cc(=O)oc2cc(OCc3ccccc3)ccc12 45290402 HPAQWUDVEQKAIE-GFCCVEGCSA-N 323.348 2.961 0 1 DFAF COc1cc(CCC(=O)C[C@@H](O)Cc2ccccc2)ccc1O 82151221 ZWEDZSAWVPPKNM-KRWDZBQOSA-N 314.381 2.896 0 1 DFAF CC(=O)Nc1cc2c(cc1O)[C@@H](c1ccccc1)CN(C)CC2 299836359 ZAWHSSDPGDMUJG-QGZVFWFLSA-N 310.397 2.970 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc2nncn2n1 587873042 UIGQHRDKUHKYBW-UHFFFAOYSA-N 324.319 2.515 0 1 DFAF O=C(O)c1cccc2[nH]c(-c3cccc(OCC(F)F)n3)nc12 587125139 RINUWTHNLUOCCC-UHFFFAOYSA-N 319.267 2.967 0 1 DFAF Clc1c[nH]c2nc(C[C@H]3OCCc4ccsc43)nc-2n1 587037146 SPCLRKAIQCYPRJ-MRVPVSSYSA-N 306.778 2.876 0 1 DFAF CC(C)(O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611771 UBOIRPMCAMRJDJ-KBXCAEBGSA-N 314.337 2.883 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC3(C1)OCCO3)O2 587409700 SMGPDWRBXTVKAF-INIZCTEOSA-N 303.358 2.598 0 1 DFAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(CO)cc2[nH]1 586882465 UPEGTVCKGSKIJU-UHFFFAOYSA-N 322.364 2.984 0 1 DFAF COC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789419 CLBJLGCMQAWWMG-SDBXPKJASA-N 302.187 2.984 0 1 DFAF Cc1c(Br)cnc2[nH]c(C3CC4(COC4)C3)nc12 586915939 JHQGUYODOJWKLG-UHFFFAOYSA-N 308.179 2.923 0 1 DFAF COc1ccc(C)cc1Cc1c(N)nc(-c2ccccn2)nc1N 116189751 ZQOYOBSWKIRGSM-UHFFFAOYSA-N 321.384 2.611 0 1 DFAF COc1cc([C@H](OC)[C@H](C)N)c(OC)cc1Br 13585294 JZRYUHHXNUHBTB-JVXZTZIISA-N 304.184 2.501 0 1 DFAF O=S(=O)(Cc1ccccc1)Nc1nonc1-c1ccccc1 169323250 UVEDLZBEYMFRTF-UHFFFAOYSA-N 315.354 2.679 0 1 DFAF Cc1ccc(-c2cc3n(n2)CCN(C(=O)c2ccccc2)C3)nc1 1857548876 OPPAFHFXJZJENW-UHFFFAOYSA-N 318.380 2.910 0 1 DFAF COc1ccc2c(=O)cc(-c3ccc(N)c(N)c3)oc2c1OC 13586389 ZQLHOYOCZAGTAT-UHFFFAOYSA-N 312.325 2.642 0 1 DFAF CCOCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 13741310 WCMCOWVIKHTVQS-UHFFFAOYSA-N 305.765 2.648 0 1 DFAF CCCN1CCN(c2nc3ccccc3n2CCOCC)CC1 38142558 RPPNGGXOILJOHD-UHFFFAOYSA-N 316.449 2.605 0 1 DFAF O=C(C[C@H]1CC(c2ccc(O)cc2)=NO1)NC1CCCCC1 40566750 NPRDDTRQFQLSBV-OAHLLOKOSA-N 302.374 2.724 0 1 DFAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)O)C2)co1 82069371 IZWWOMYIERRAJN-GFCCVEGCSA-N 314.341 2.587 0 1 DFAF C[C@@]12CC[C@@H]3[C@@H](CC[C@@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 169357922 RNJIKXUNSNWFNJ-MUMINNFISA-N 318.461 2.609 0 1 DFAF COc1ccccc1[C@@H]1NC(=S)N=C2c3ccccc3C(=O)[C@H]21 169726043 OFBNPRPBRGQWLE-ZBFHGGJFSA-N 322.389 2.926 0 1 DFAF Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F 209673103 GMJHNWLIFIBZHO-UHFFFAOYSA-N 321.375 2.502 0 1 DFAF CC[C@@H](Oc1ccccc1Cl)c1nc2c[nH]c(=N)[nH]c-2n1 587062853 XFLBBVDCNAWZRL-SNVBAGLBSA-N 303.753 2.901 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(OC)nc3[nH]2)cc1 587935193 HCACOHWXGCVNAU-BMIGLBTASA-N 313.357 2.812 0 1 DFAF Cc1cnc(CNC(=O)[C@@H]2[C@H](c3ccc(F)cc3)C2(C)C)cn1 1857758531 SERZGWBNFYEIJI-HOTGVXAUSA-N 313.376 2.980 0 1 DFAF COc1cc(CNC(=O)CCCCC=C[C@@H](C)CO)ccc1O 2356673728 OCVIWAFGWPJVGZ-CQSZACIVSA-N 321.417 2.762 0 1 DFAF C[C@@H]1[C@H](O)CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CC[C@@]4(C)CO)C[C@@]132 2356791272 INFSJTQGRIEHHW-HLSTXNHYSA-N 306.446 2.787 0 1 DFAF Cc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CN)n1 2356817206 DIRATTAPOWZRJP-ARFHVFGLSA-N 300.450 2.579 0 1 DFAF CC[C@@H]1CC[C@H](CC(=O)OC)c2cc(S(=O)(=O)O)ccc21 2356844278 NTEVHCRIRQXHIY-GHMZBOCLSA-N 312.387 2.867 0 1 DFAF Cc1ccc([C@@H]2N=c3ccccc3=C3Nc4ccccc4N32)o1 104012520 VWBPATGGCVBOSH-LJQANCHMSA-N 301.349 2.918 0 3 DFAF CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C 58498230 CNOYGCOPXSTHED-WCVJEAGWSA-N 306.837 2.995 0 1 DFAF Cc1ccccc1NC(=O)Nn1c(C)nc2ccccc2c1=O 103286315 GODMZPQWXHMKKC-UHFFFAOYSA-N 308.341 2.789 0 1 DFAF CCNC(=O)[C@]1(C)CCCN1C(=O)c1ccc(F)c(Cl)c1 61908687 XJHJQWSRQMWVFV-HNNXBMFYSA-N 312.772 2.610 0 3 DFAF CN1CCN(Cc2ccc3c(c2)Oc2ccccc2[C@@H]3O)CC1 28571079 VIYPDZNYHXMOOS-IBGZPJMESA-N 310.397 2.621 0 1 DFAF CC=C(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)C(C)=CC)C[C@H]1N2C 2356755724 MJJVORBCNQQRMU-JJXSEGSLSA-N 321.417 2.609 0 1 DFAF Cc1nc(C2CCCC2)cc([C@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356817208 DIRATTAPOWZRJP-JYJNAYRXSA-N 300.450 2.579 0 1 DFAF CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(C)=O 2356847847 OZYNWMQMMXKAKO-MRXNPFEDSA-N 306.406 2.856 0 1 DFAF CCOC(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1C 26733411 GOPNUXYJWJBYSN-CMDGGOBGSA-N 301.317 2.972 0 1 DFAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)c1cc(C)cc(C)c1 27723781 IGSRBHAOMLDLQK-LBPRGKRZSA-N 323.414 2.637 0 1 DFAF Cc1cc(Cl)cc2c1S(=O)(=O)N1CCCN=C1S2 35010356 MHKDVKZHYHTZGN-UHFFFAOYSA-N 302.808 2.505 0 1 DFAF O=C1OCC=C1[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1 13370277 JIWXMEPZBLBKIG-SJKOYZFVSA-N 308.381 2.960 0 1 DFAF biogenic Cc1nc(NC(=O)c2ccc3c(c2)OCO3)c(C)c(C)c1O 221292227 AGWAFUIZCQOQKP-UHFFFAOYSA-N 300.314 2.693 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@H](O)[C@H]2C 238772305 YFEJXLBNQRNBGS-ABROLUODSA-N 302.326 2.710 0 1 DFAF C/C(=C\CC[C@@]1(CO)[C@H]2C(CO)=CC[C@H]3[C@@H](C)CC[C@@H]1[C@H]32)CO 238773179 XWUIGIQNNFPWFK-DXQDBEQBSA-N 320.473 2.915 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 586906648 DSJKLFSGIXZFJB-QMMMGPOBSA-N 322.324 2.726 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cnc(C)nc1C)[C@@H](C2)C3=O 587436552 QWVOVKRXVFVYRE-UGSOOPFHSA-N 310.353 2.765 0 1 DFAF Cc1c(-c2nc3cc(C(N)=O)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586905494 QYBKLHFIHBYTCL-LBPRGKRZSA-N 311.341 2.600 0 1 DFAF CCOC(=O)[C@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400473 PRGXLFGKAVJPKX-GTNSWQLSSA-N 303.358 2.644 0 1 DFAF COC(=O)[C@@H]1CCCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440885 BPZLVMDZXUAAOF-JCGVRSQUSA-N 316.353 2.545 0 1 DFAF N[C@H](Cc1cscn1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587028543 RDOQCIHSOHIPFM-ZCFIWIBFSA-N 314.201 2.964 0 1 DFAF CCOc1ccccc1OCc1nc2nc(Cl)c[nH]c-2n1 587780165 MGGLJGXCBTWEDB-UHFFFAOYSA-N 304.737 2.936 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCCCC[C@H]1O)[C@@H](C2)C3=O 587449360 JJYSISBVGYNONV-JCKWVBRZSA-N 302.370 2.897 0 1 DFAF COc1ccc(C=O)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587787222 LRLNBZWUQGBRLR-OAHLLOKOSA-N 310.313 2.775 0 1 DFAF O=C(O)c1cccc2c1CCN[C@]21CCCC[C@H]1CCCO 963132660 ROOKGHWXKGBEGB-UGSOOPFHSA-N 303.402 2.689 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@H](O)[C@@H]4O)cc1 13462438 SPLDXWBMWDTALK-GUDVDZBRSA-N 308.333 2.654 0 1 DFAF in-man COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1 14728067 SNKAPDDRKJEOFE-HNNXBMFYSA-N 316.309 2.822 0 1 DFAF endogenous,in-man c1c2c(cc3c1O[C@@H]1c4ccc5c(c4OC[C@H]31)OCO5)OCO2 14763437 XEVNFKSGEIUCCG-MEBBXXQBSA-N 312.277 2.754 0 1 DFAF biogenic,in-vitro COc1ccc(Cl)c2c1[C@H](C)C[C@H](CN1CCOCC1)C2=O 169319348 CASOVVBQYQXFFL-VXGBXAGGSA-N 323.820 2.987 0 1 DFAF CNC1=NC(=O)[C@@H]([C@H](C)c2cn(C(C)=O)c3ccccc23)S1 169319771 YZVVVCHPUIXYJP-YMTOWFKASA-N 315.398 2.622 0 1 DFAF O=C(Cn1cc(-c2cccc(Cl)c2)nn1)Nc1nccs1 1857575811 SGMIMKLTSRPHTE-UHFFFAOYSA-N 319.777 2.694 0 1 DFAF Clc1ccccc1-c1nc2c(N3CCOCC3)ncnc2o1 1857630619 BTOCOISJQPZZPL-UHFFFAOYSA-N 316.748 2.775 0 1 DFAF COC(=O)/C(=C/O[C@H]1C=C(C)C(=O)O1)c1ccc(Cl)cc1 1857647343 AXEGBXNXRYUJAK-YQCJOKCJSA-N 308.717 2.700 0 1 DFAF CN(C)c1ccc(-c2nnc(SC[C@H]3CCCO3)n2C)cc1 1332822 RYKAUNFVWLPCHA-CQSZACIVSA-N 318.446 2.819 0 3 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N[C@]34[C@@H](C(=O)OC)[C@H]1C[C@@H]24 2356421482 LOOSNRNYCSXHDP-MIGDXVIRSA-N 324.424 2.778 0 1 DFAF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H]12 8552450 YMCWOAZGWMZGQT-FUIGDMOMSA-N 304.430 2.850 0 1 DFAF CCCCC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 28094407 SGAAHJWBDTVBTB-UHFFFAOYSA-N 318.373 2.982 0 1 DFAF CC(C)CCN(Cc1ccccn1)[C@@H](CC(=O)O)c1cnc[nH]1 28138044 JMQYNTAGWCAJGB-INIZCTEOSA-N 316.405 2.869 0 1 DFAF COC[C@]1(O)[C@H](CO)[C@H]2C[C@H]3CCC4(CCCC4)[C@@]2(C)[C@]31C 2356769440 FLAISZZHUJJTFV-AKOCFDCFSA-N 308.462 2.989 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2F)C1 61925889 WXWGYMKSARCRRA-KRWDZBQOSA-N 306.381 2.594 0 3 DFAF Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)[nH]nc3c2)n1 71329135 JIJYWPGTRDMEFZ-UHFFFAOYSA-N 317.356 2.928 0 1 DFAF COc1ccc([C@@H](O)[C@@H](c2ccc(OC)cc2)[C@H](C)O)cc1 85980894 KKTBJMXEKPXZHK-JBBXEZCESA-N 302.370 2.902 0 1 DFAF in-man COc1cc(OC)c(/C=C2\C(=O)Nc3ncccc32)c(OC)c1 299837467 ONWBGQUQBJPWTG-XFXZXTDPSA-N 312.325 2.600 0 1 DFAF CCOc1ccc(-c2cncc3nc(NC(=O)C4CC4)nn23)cc1 299822309 OAEUCRPDDJBSHT-UHFFFAOYSA-N 323.356 2.539 0 1 DFAF COc1ccc(Cn2cc(CCNC(=N)N)c3ccccc32)cc1 653785988 HUBJJPRTSSWCQU-UHFFFAOYSA-N 322.412 2.724 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)cn2)N1 587755708 QDADJADCCUVOGK-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccnc(Cl)n1)[C@@H](C2)C3=O 587420541 ILEVJXSIQBUKGE-XPTSAGLGSA-N 302.717 2.627 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCNC2)N1 587797910 SQZPUSXFNRPJEH-LKFCYVNXSA-N 313.214 2.701 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586903931 RDQAPSFCEMGZJQ-PBHICJAKSA-N 321.380 2.834 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(C=O)ccc3OC)[nH]c2c1 587787665 QCFXNNMEIUXARW-UHFFFAOYSA-N 310.309 2.838 0 1 DFAF N=C(N)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1 587136452 HQTSPEGQTCGMNC-UHFFFAOYSA-N 305.263 2.513 0 1 DFAF Cn1nc(-c2nc3ccccc3n2Cc2ccccc2)ccc1=O 1772573430 HWDIXYZIXOHRSY-UHFFFAOYSA-N 316.364 2.845 0 1 DFAF O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2[nH]ncc12 13518207 SJNYCIAYQHIEFH-UHFFFAOYSA-N 310.144 2.565 0 1 DFAF CCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1 13779233 MCMOXYXGAKGLRW-UHFFFAOYSA-N 302.374 2.673 0 1 DFAF O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)cc1F 13865646 MUCWUNVRZWXESS-UHFFFAOYSA-N 304.256 2.778 0 3 DFAF CCN(C(=O)c1ccco1)c1nnc(-c2cccnc2)s1 15935966 LZESYRQBTXFWJV-UHFFFAOYSA-N 300.343 2.860 0 3 DFAF C[C@H](CCO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 169700028 AZVVAMVNOBVYEO-LLVKDONJSA-N 300.358 2.733 0 1 DFAF O=C(c1ccccc1)c1ccc(Cc2sc(=O)[nH]c2O)cc1 169722761 LXASYPUDACSBEE-UHFFFAOYSA-N 311.362 2.964 0 1 DFAF O=C1c2ccccc2C2=NC(=S)N[C@@H](c3cccc(O)c3)[C@H]12 169726059 OAQVNUORXNXHMY-KBPBESRZSA-N 308.362 2.623 0 1 DFAF N#CN1CCC[C@@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1 1857550523 DNLLABVYPLJSBO-MRXNPFEDSA-N 306.369 2.880 0 1 DFAF CC1=C[C@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(C)o1 2356307086 XDYBSXHVWJXPHQ-BBWFWOEESA-N 321.465 2.699 0 1 DFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)[C@H](C)CC)[C@@H](C1)N2C 2356331627 LWJJYAYQOTXATC-JKJDWNRSSA-N 323.433 2.689 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc2c(c1)OCO2 2356305774 FEBVGUHAUGHODG-PMPSAXMXSA-N 302.418 2.625 0 1 DFAF CC[C@H](C)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356455942 NGCDCAZRAVJIKV-HNNXBMFYSA-N 302.418 2.759 0 1 DFAF O=c1nc(SCc2ccccc2)nc(SCC2CC2)[nH]1 72123349 JFEDUZWKJGXNSW-UHFFFAOYSA-N 305.428 2.959 0 1 DFAF CC(=O)NCCn1c(-c2ccccc2)nc2ccc3c(c21)CCO3 72107576 HXDMLNXTKCXVJM-UHFFFAOYSA-N 321.380 2.774 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 85951537 IBZYPBGPOGJMBF-IJAHWJGESA-N 323.433 2.944 0 1 DFAF endogenous,in-man O=C1c2cc(O)ccc2O[C@@H]2c3[nH]c4ccccc4c3CCN12 220283220 DNKVOLDBBCVQJO-GOSISDBHSA-N 306.321 2.963 0 1 DFAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)O 82083113 JOQPFKXMAMIFBF-JTQLQIEISA-N 310.309 2.698 0 1 DFAF O=c1c(CSC(=S)N2CCOCC2)coc2ccccc12 43022919 QZZCSABNCMDUGC-UHFFFAOYSA-N 321.423 2.643 0 1 DFAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2CCCCc1ccccc1 254086050 DHQYUPWRESNGBC-ZEONIYNZSA-N 307.437 2.770 0 1 DFAF Cc1cc2[nH]c(CSc3ncccc3C(=O)O)nc2c(C)n1 586968232 LXSWKKGVEJQSRQ-UHFFFAOYSA-N 314.370 2.960 0 1 DFAF Cc1c(Cl)ccc2nc(CNC(=O)c3cscn3)[nH]c12 587028810 YJOPXAACXJBMEP-UHFFFAOYSA-N 306.778 2.911 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](CC(C)C)CN1CC2 5454676 HTTGVFNTQCNCHU-UAGQMJEPSA-N 318.461 2.996 0 1 DFAF CCCCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@H]12 1857606142 IKPDOFXRFIEFMQ-QZTJIDSGSA-N 302.418 2.853 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC[C@@H](C)C3)CC2)cc1 427132 YFNWAHJVLIVVNN-CQSZACIVSA-N 321.442 2.560 0 3 DFAF O=C(Nc1ccccc1)c1nc(-c2cccs2)nc(O)c1O 28644776 RHSLCAQORGTADX-UHFFFAOYSA-N 313.338 2.869 0 1 DFAF C[C@@H](SC(=O)c1cccs1)C(=O)N[C@@H]1CCSC1 27078258 ORBIFTIJRYHNSS-RKDXNWHRSA-N 301.458 2.632 0 1 DFAF CCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1 29488297 BPEUNITZUWVNLM-HUUCEWRRSA-N 320.389 2.782 0 1 DFAF O=C(NCc1ccc(O)cc1)c1cc2ccc(O)cc2cc1O 27547760 POOYFEXTONHANQ-UHFFFAOYSA-N 309.321 2.887 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1 61902898 ISDSPOZHAVFCCO-QGZVFWFLSA-N 307.365 2.940 0 3 DFAF Cc1ccc([C@@H](O)[C@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26008928 ZQCUPHXTIYEYEM-MOPGFXCFSA-N 323.396 2.516 0 1 DFAF O=c1nc2c(cn1Cc1ccccc1)ncn2Cc1ccccc1 27640082 ULWJMWDFNVWDMK-UHFFFAOYSA-N 316.364 2.690 0 1 DFAF CCNC(=O)[C@]1(C)CCN(C(=O)c2cccc3ccccc23)C1 61902959 KPQZAYDUORWOPO-LJQANCHMSA-N 310.397 2.828 0 3 DFAF CC[C@H](C(N)=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)CC1=O 38441054 PPDKREUWZVYRDT-BXKDBHETSA-N 315.200 2.573 0 1 DFAF Cc1ccc(-c2nc(C(=O)OC[C@H]3CCCN3C)co2)cc1 82075021 JBEFPYFBCXDGNA-CQSZACIVSA-N 300.358 2.901 0 1 DFAF O=C(N[C@H]1COc2ncccc21)[C@@H]1Cc2ccc(Cl)cc2C1 144943901 JZRNRYBIEPTAQX-DOMZBBRYSA-N 314.772 2.700 0 1 DFAF CCOc1ccc2c(c1)nc(SCCn1ccnc1)n2C 96924274 JUNNTISDPJNAJO-UHFFFAOYSA-N 302.403 2.961 0 1 DFAF O[C@]1(c2cccc(C(F)(F)F)c2)CN2CCCC[C@H]2CO1 255970675 DYPHPQUNUNNBBL-UONOGXRCSA-N 301.308 2.735 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@H]2CC[C@H]1CN2C 253696603 ODPKAIDRLKQEGE-IMSIIYSGSA-N 324.808 2.570 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc(N(C)C)cc3)c12 261077776 BEHBSLVENAZCTB-UHFFFAOYSA-N 310.357 2.868 0 1 DFAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(-n4ccnc4)nn3)n1)O2 587875920 VIUCBHGAVOYDDA-UHFFFAOYSA-N 320.287 2.760 0 1 DFAF Cn1nc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(F)c1O 587154930 HHMWOMWBFXCHAC-UHFFFAOYSA-N 318.205 2.966 0 1 DFAF COc1ccc(Cc2nc3cccc(C(=O)O)c3[nH]2)c(F)c1 587148993 OACVYZUSQQUYHC-UHFFFAOYSA-N 300.289 3.000 0 1 DFAF COC(=O)c1cc2[nH]c(C(F)(F)C(F)F)nc2cc1OC 587089302 PQCYJDOLVOCRLC-UHFFFAOYSA-N 306.215 2.715 0 1 DFAF CO[C@@H](C)COC1CCC(c2nc3ccnc(O)c3[nH]2)CC1 587952259 NSUWBJBHBMONCB-UNXYVOJBSA-N 305.378 2.741 0 1 DFAF CC1(C)CC2(CC(C)(C)O1)N[C@H](C(=O)O)Cc1cccc(F)c12 962899007 GQNBXDDDJNQNBV-ZDUSSCGKSA-N 321.392 2.988 0 1 DFAF CC(=O)N1CCC([C@]2(C)NCCc3cc(C)c(F)cc32)CC1 962087171 BPTPXHXRHJABQH-SFHVURJKSA-N 304.409 2.754 0 1 DFAF COc1cc2c(cc1O)-c1c3c(cc4c1[C@H](C2)NCC4)OCO3 13451327 NWCGFAYLTGJNLQ-LBPRGKRZSA-N 311.337 2.539 0 1 DFAF biogenic COC(=O)[C@@H](C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606175 XHTNZFPTDUHIBV-VIFPVBQESA-N 312.321 2.510 0 1 DFAF CCNc1ncc(C(=O)NCC[C@@H]2C(C)=Nc3ccccc32)cn1 169352257 KVZYZVBFHQAOPA-CQSZACIVSA-N 323.400 2.918 0 1 DFAF C[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccnc3)oc2c1 168972930 HZPCPJCKBVVBPN-SNVBAGLBSA-N 306.325 2.750 0 1 DFAF C[C@](O)(CNC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2 1857652610 FGLZOXOESFEBAI-HWMFUMESSA-N 305.340 2.632 0 1 DFAF CC1(C)[C@H]2CC[C@@]34C(=O)[C@H]5[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@]5(C)[C@H]4O 101384963 NRYBBGASGGAFAU-FKWIJCNVSA-N 318.457 2.786 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2 100840221 OYOQIJPHFVGZAX-VXGBXAGGSA-N 318.808 2.571 0 1 DFAF CC(=O)NC[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cccs1)CN32 100909345 VDPHFEYJNHHGHQ-DWICNGGWSA-N 302.443 2.750 0 1 DFAF COc1ccc(C[C@@H](O)c2ccc(OC)c(OC)c2O)cc1 28714143 OVBAPWKACICWPB-CQSZACIVSA-N 304.342 2.694 0 1 DFAF NC1=N[C@@H](CCC2(c3ccc(Br)cc3)CC2)CO1 68198357 NLUFHBTZGYXOEA-LBPRGKRZSA-N 309.207 2.974 0 1 DFAF Cc1cc(Cl)cc2c(N3CCNCC3)c3c(C)n[nH]c3nc12 73165689 NRLSVTKPEVVAHT-UHFFFAOYSA-N 315.808 2.791 0 1 DFAF Cc1cncc(-c2cccc([C@]3(C4CC4)NC(=N)N(C)C3=O)c2)c1 84597173 FJJHRLCGQGECLA-IBGZPJMESA-N 320.396 2.659 0 1 DFAF Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1 42920638 LDJWWIWFNZKBTC-UHFFFAOYSA-N 308.341 2.557 0 1 DFAF CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12 95560860 DVMQYKHCZLPSAP-UHFFFAOYSA-N 311.364 2.980 0 1 DFAF COc1cccc([C@H](O)CCc2cccnc2NC(C)=O)c1 473154502 ICRSTWFOBLBVKR-MRXNPFEDSA-N 300.358 2.715 0 1 DFAF CCc1c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cnn1CC 587432980 UGQYZWSDBSSVIH-KZULUSFZSA-N 312.369 2.963 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 587118578 RPHDPUSJKWDQIQ-UHFFFAOYSA-N 310.235 2.680 0 1 DFAF CCC1(CC)OC[C@H]([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)O1 587454408 UCNSIYNUCRHRPI-MRRJBJDNSA-N 318.369 2.743 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2cc(Br)cnc2[nH]1 586905787 CBLHVULBFZVKEU-ZETCQYMHSA-N 310.151 2.530 0 1 DFAF Nc1ccc(Cc2nc3cc(Br)c(F)cc3[nH]2)cn1 587254581 OFXDXECQBZOGTF-UHFFFAOYSA-N 321.153 3.033 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C(=O)O)[C@@H](C)C1)O2 587407784 KXBYLSBAIDXIRP-WVQJBOLRSA-N 303.358 2.802 0 1 DFAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ncc[nH]c-2n1)C(C)(C)C 587207000 ZMTYVXJTYLDPRS-SNVBAGLBSA-N 319.409 2.786 0 1 DFAF CCc1ccccc1NC(=O)[C@H]1NC(=O)C[C@H]1c1ccccc1 4928625 VTTZKHCOAOJXKM-YJBOKZPZSA-N 308.381 2.860 0 3 DFAF Cc1ccc2c(c1)c(O)c(C(=O)N(C)c1ccccc1)c(=O)n2C 101236564 JUTZAXNKWPKPGQ-UHFFFAOYSA-N 322.364 2.829 0 1 DFAF COc1c(O)ccc2c1OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763420 UXAJJVDCDOFKCY-BMIGLBTASA-N 314.293 2.739 0 1 DFAF biogenic COc1ccc(C[C@H](C)NC[C@H](O)COc2ccccc2)cc1 40939187 XNWYZGGTEDTUGE-RDJZCZTQSA-N 315.413 2.656 0 1 DFAF Cc1cc(NCc2ccccn2)n2ncc(C3=CCOCC3)c2n1 473166928 GKBGNBXJQFHRTJ-UHFFFAOYSA-N 321.384 2.849 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2ccc3ncccc3c2[nH]1 587194754 NGCBBTCTBIHJNW-UHFFFAOYSA-N 304.357 2.943 0 1 DFAF COc1ccccc1C[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587559145 FVQZZPLFRTZYND-LLVKDONJSA-N 323.352 2.717 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(OC)cc1C)[C@@H](C2)C3=O 587436622 SIHGEUVLPUUWOR-KPZWWZAWSA-N 311.337 2.896 0 1 DFAF CC(C)c1nn(C)c2c1[C@@](CO)(c1ccc(Cl)cc1)NCC2 962917263 LXYLQFLVSUZIQN-QGZVFWFLSA-N 319.836 2.579 0 1 DFAF Cc1ncccc1-c1ncnc2c1cnn2CCN1CCCCC1 207156423 XPEPZVXYLPKBMB-UHFFFAOYSA-N 322.416 2.683 0 1 DFAF O=C(c1ccc2c(c1)OCO2)[C@H]1CCCN(Cc2ccccn2)C1 13593881 KISURFKHBLBUOY-HNNXBMFYSA-N 324.380 2.905 0 3 DFAF CC(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12 169348296 XCFUDZRWDUZQLU-UHFFFAOYSA-N 323.400 2.801 0 1 DFAF CC[C@H](C)CCCCCCCCC(=O)N[C@H]1CC(=O)NC1=O 2356323452 LCKMULXMUGZXNI-KBPBESRZSA-N 310.438 2.685 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]34 2356450259 NDMCSKPJAMKSOO-QDSNELGPSA-N 324.424 2.555 0 1 DFAF Fc1ccc2nc(CO[C@@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356300764 XPEKIVGLSQTLSQ-SWLSCSKDSA-N 307.344 2.793 0 1 DFAF COc1ccc2nc(NC(=O)CCn3ccc(C)n3)sc2c1 20603015 AMVKXMIBXNDQNC-UHFFFAOYSA-N 316.386 2.839 0 1 DFAF O=C(NCCC1=NCCN1)[C@@H](c1ccccc1)C1CCCCC1 26385708 LZSPODURFRKUQU-SFHVURJKSA-N 313.445 2.859 0 1 DFAF NC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1 28950518 PORARHJSZZARST-UHFFFAOYSA-N 321.340 2.768 0 1 DFAF CC1(C)CC(=O)[C@H](O)[C@]2(C)[C@@H]3C[C@@]4(CO)C=C[C@@H](C4)[C@H]3CC[C@H]12 2356484160 KKTZGRHKRAHOHR-SYJBABQJSA-N 318.457 2.954 0 1 DFAF O=C(O)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1 75495150 YDBKZUQBAVKZAM-UHFFFAOYSA-N 310.269 2.541 0 1 DFAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1F 95894350 JYRNGMOKTPWGSF-IPMKNSEASA-N 312.388 2.604 0 1 DFAF COc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1 653776547 IEBGFCIWBLNVCP-UHFFFAOYSA-N 309.329 2.504 0 1 DFAF Cc1csc2c(O[C@H]3CCNC3)nc(-c3ccncc3)nc12 653672890 ZPRMQHLAOMRHMH-LBPRGKRZSA-N 312.398 2.802 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(CC(=O)O)cc1)O2 587409476 VKSLXXJXEFZPFP-MRXNPFEDSA-N 311.337 2.911 0 1 DFAF Clc1ccccc1CCc1nc2ccc(-n3cnnn3)cc2[nH]1 587059396 RKRVZOYRMNXHQY-UHFFFAOYSA-N 324.775 2.977 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(F)cncc1F)[C@@H](C2)C3=O 587427016 GDGNBVCDMPMADG-FVMDXXJSSA-N 303.264 2.857 0 1 DFAF Cc1c(Br)ccc2[nH]c(-c3ncc(N)cn3)nc12 587253050 ZDWJPYJSKFQSSS-UHFFFAOYSA-N 304.151 2.673 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccn(C)n2)N1 587764781 QWFGHRKZRNUAEA-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF O=C1C[C@H](CO[C@@H]2CCOC2)Oc2c1ccc1c2CCCC1 587535897 PBWLMZPRIVICRD-ZIAGYGMSSA-N 302.370 2.705 0 1 DFAF COc1cncc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587035899 WIVZCHGJKKCHEI-LLVKDONJSA-N 301.371 2.885 0 1 DFAF Cc1cc2c(cc1O)[C@@H](c1ccc3[nH]ccc3c1)N[C@H](C(=O)O)C2 963493804 XECWBZIFHNMPMG-FUHWJXTLSA-N 322.364 2.870 0 1 DFAF COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC 13327892 FPXUNDFOZUOGBF-UHFFFAOYSA-N 318.325 2.820 0 1 DFAF biogenic,in-vitro COC[C@H](C)Oc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1 1857565341 DGMSANNYZNABGW-NSHDSACASA-N 321.402 2.821 0 1 DFAF CCC[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@@H]2O1 14594808 VAYQNUBOZLPGDH-UPLXVJCVSA-N 308.330 2.579 0 1 DFAF Cc1cc(N)ccc1[C@@H]1CN=C2c3ccccc3NC(=O)N2C1 216181103 NYXYHDSMGWFENK-GFCCVEGCSA-N 306.369 2.969 0 1 DFAF COc1ccc2nc(CO[C@@H]3CN(C(C)C)C[C@H]3F)[nH]c2c1 2356301419 ALYMILDMMLBVFC-IUODEOHRSA-N 307.369 2.519 0 1 DFAF CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)C1 26155362 OXUKUIWKYBCOTM-GOSISDBHSA-N 303.402 2.699 0 1 DFAF CC(=CC(=O)O)C=C(C)CCCCCC[C@H]1OC(=O)[C@H]1CO 2356817256 DJCXVFBEHFTGPG-LSDHHAIUSA-N 310.390 2.838 0 1 DFAF CC(C)(C)CC(=O)NCc1noc(COc2ccccc2)n1 33328193 DXTCCDLNBMCFOM-UHFFFAOYSA-N 303.362 2.701 0 1 DFAF Nc1cccc2cc3c(nc12)-c1nc2ccccc2c(=O)n1C3 1911586157 WXQADUYHSWFMPY-UHFFFAOYSA-N 300.321 2.556 0 1 DFAF C=C(C(=O)O)[C@@H]1CC=C2[C@H](OC(C)=O)CC(=O)[C@@H](C)[C@]2(C)C1 14497507 GPKGVPQKVUPOKJ-XOQXNNNFSA-N 306.358 2.511 0 1 DFAF biogenic CCCC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 40639290 YZCPKNRDEVZJQZ-IEBWSBKVSA-N 317.429 2.702 0 1 DFAF COc1ccc(/C(C(=O)OC(C)C)=C2\OC(=O)C(C)=C2O)cc1 40835356 DQJWKQRSLVEHIP-FYWRMAATSA-N 318.325 2.747 0 1 DFAF COc1ccc(/C=C/c2cc(SC)nc(N)n2)cc1OC 96914150 SLCNUVNJEYKIGE-GQCTYLIASA-N 303.387 2.968 0 1 DFAF O=C(O)C[C@H](O)Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586890246 NMPLFMAJQKLYML-RXMQYKEDSA-N 322.670 2.613 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C)c2)N1 587755565 AXJPVQGCORCCOE-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](C(=O)O)CC1)O2 587402818 CRRARPQIRNEHPO-GTNSWQLSSA-N 303.358 2.946 0 1 DFAF CCn1cc(Br)c(Cc2nc3cnccc3[nH]2)n1 587000652 PAWHYGNBVBEIAS-UHFFFAOYSA-N 306.167 2.528 0 1 DFAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587969929 CEPGAIIEJDGFCZ-DGCLKSJQSA-N 319.430 2.883 0 1 DFAF Nc1cc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2cc1N 587177035 ZWFVUJUUKWXRTQ-UHFFFAOYSA-N 308.320 2.664 0 1 DFAF N[C@@H](c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C1COC1 587255864 RBNVVNADMSHGET-SNVBAGLBSA-N 321.686 2.761 0 1 DFAF COCC(=O)Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587563693 WQDQGXVYESCJDS-UHFFFAOYSA-N 306.671 2.993 0 1 DFAF CC(=O)NC1(c2nc3ccc(CCO)cc3[nH]2)CCC(C)CC1 587234373 KVTGAEFXGCXHTI-UHFFFAOYSA-N 315.417 2.639 0 1 DFAF C[C@@H](O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C 72187415 IUANOFJWPRVYAC-IAQYHMDHSA-N 304.390 2.985 0 1 DFAF O=S(=O)(NC1CCCCC1)OCC(Cl)(Cl)Cl 12472471 DPTPWJINJWZSEA-UHFFFAOYSA-N 310.630 2.540 0 3 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2CC[C@@H]1C2 13890595 GCEUBBGDHJJDSY-DCDXPUDHSA-N 316.401 2.959 0 1 DFAF Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCCCC3)cc12 1857566808 VGCFFBDHIPHYIC-UHFFFAOYSA-N 315.369 2.866 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@H](c3ccc(F)cc3F)[C@H]12 1857591120 NZCJUUCXGRWASY-QWHCGFSZSA-N 318.283 2.956 0 1 DFAF Cc1ccc(CNC(=O)CCCC(=O)Nc2cc(C)on2)cc1 4570639 GVPISYHWADCYCZ-UHFFFAOYSA-N 315.373 2.717 0 3 DFAF COC(=O)c1ccc(Nc2ncnc3c2nc2n3CCCC2)cc1 6899884 RNWADJFXQGNWQZ-UHFFFAOYSA-N 323.356 2.693 0 1 DFAF CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 28643744 GOVRIYFDHDFJPD-UHFFFAOYSA-N 316.368 2.978 0 1 DFAF CC[C@]1(CC(=O)O)OCCc2c1[nH]c1c([C@H](C)O)cccc21 29462329 IIJKSRXOHAISPV-DYZYQPBXSA-N 303.358 2.874 0 1 DFAF NC(=O)c1cccc2cn(-c3ccc(C4CCNCC4)cc3)nc12 49113122 BEPRVBINFVNKHV-UHFFFAOYSA-N 320.396 2.591 0 1 DFAF Cc1c[nH]c(CN(C)[C@@H](C(=O)O)c2c(F)cccc2Cl)n1 95390553 XFGFDXZANXYHDZ-CYBMUJFWSA-N 311.744 2.768 0 1 DFAF Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3ccc(F)cc3)C2)n1 299843537 TWXYQCLCDMFJEB-CWRNSKLLSA-N 317.364 2.664 0 1 DFAF CC[C@@H]1OCCC[C@@H]1c1nc2nc(Br)c[nH]c-2n1 586911506 LBRMUPZSJQURSY-YUMQZZPRSA-N 311.183 2.740 0 1 DFAF CN1CCc2c(Br)cccc2[C@@]1(C)c1cnccn1 963289601 OIWBPIVWGHSWKQ-HNNXBMFYSA-N 318.218 2.991 0 1 DFAF CCOc1ccccc1Cc1c(N)nc(-c2ccccn2)nc1N 116192447 PDRHTYAWVSIASZ-UHFFFAOYSA-N 321.384 2.693 0 1 DFAF Cc1cc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2cc1O 1772585175 FXGCQUWMOXWKQZ-UHFFFAOYSA-N 314.385 2.825 0 1 DFAF COc1cc(OC)c2c(O)c3c(c(OC)c2c1)O[C@@H](C)CC3=O 13480581 DWGSEYZQYRDTJV-QMMMGPOBSA-N 318.325 2.925 0 1 DFAF biogenic O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1 13799372 BDCIRXKOEFOKIB-UAFMIMERSA-N 314.473 2.758 0 1 DFAF COC(=O)c1cc(=O)c2cccc(C(=O)c3ccccc3)c2[nH]1 169314540 GFERQCMGQLVITN-UHFFFAOYSA-N 307.305 2.546 0 1 DFAF CC(C)NCc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167848450 QTNPZFAIKBZFCU-UHFFFAOYSA-N 311.429 2.738 0 1 DFAF CC[C@@H]1C(=O)NCCN1Cc1nc(-c2ccc(C)s2)oc1C 55153904 HJKCPMKJPILODA-CYBMUJFWSA-N 319.430 2.730 0 3 DFAF CCOC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 29130523 JCPHCALXKBRVGV-IXDGSTSKSA-N 317.429 2.870 0 1 DFAF Cc1cccc(O[C@]2(C3=NCCN3)COc3ccccc3O2)c1 26005603 NNLOUTLCRUOVPR-GOSISDBHSA-N 310.353 2.543 0 1 DFAF COc1cc([C@@H]2COc3cc(O)ccc3C2)c(OC)cc1O 14758791 LSIPNEJSUADHJC-NSHDSACASA-N 302.326 2.834 0 1 DFAF biogenic COC(=O)c1c(C)cc(O)cc1Oc1c(C)cc(O)cc1O 238784207 SRTGAWKRXWACFD-UHFFFAOYSA-N 304.298 2.999 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C=C(CO)[C@H](CC[C@H]12)C3 238747714 ISPRHUJIKNEKQV-XSMYQPMNSA-N 320.473 2.891 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(C(F)(F)F)ccc3O)nc2n1 587368048 HGAVANMCWMEVGY-UHFFFAOYSA-N 323.230 2.827 0 1 DFAF O=[S@@](Cc1nc2cccc(Br)c2[nH]1)CC1CC1 586959364 NMSDPWXGJJVEAE-QGZVFWFLSA-N 313.220 2.984 0 1 DFAF Cc1noc(C)c1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587652684 ZCOAUFAVAKUAEW-UHFFFAOYSA-N 317.732 2.538 0 1 DFAF COc1cncc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587216766 LMFNWTIVYHERFF-AWEZNQCLSA-N 324.384 2.695 0 1 DFAF CC[C@H](O)Cn1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868262 JWNAPLBWHATAET-JTQLQIEISA-N 315.295 2.743 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587221776 IFXPZRPOMRFEMP-JTQLQIEISA-N 308.172 2.969 0 1 DFAF CCCn1ccc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963614658 YDLFMSZQSNHUBB-KPZWWZAWSA-N 315.417 2.934 0 1 DFAF Cc1cc(F)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962891458 FKAYYLZDOUKSLK-HOCLYGCPSA-N 303.308 2.962 0 1 DFAF O=c1cc(C(F)(F)F)nc2sc(-c3cccc(F)c3)nn12 1857649667 PGWUBQHKTONZLU-UHFFFAOYSA-N 315.251 2.976 0 1 DFAF O=C1[C@@H](N2CC(c3ccc(O)cc3)C2)CCN1Cc1ccccc1 1772630993 BABMNZDYRDDBIT-IBGZPJMESA-N 322.408 2.593 0 1 DFAF Cc1ccc2oc(=O)c(CC(=O)c3sc(C)nc3C)nc2c1 12467606 IEPROXLDKPGWEW-UHFFFAOYSA-N 314.366 2.995 0 1 DFAF COCCN1CCC[C@@]2(CCN(Cc3ccc(C)s3)C2)C1=O 12761775 DRFUOSLQDFNCTK-KRWDZBQOSA-N 322.474 2.517 0 1 DFAF CN(Cc1ccnc(CO)c1)c1ccc2c3c(cccc13)C(N)=N2 13741454 SFUFTYNMNIMJBH-UHFFFAOYSA-N 318.380 2.714 0 1 DFAF NC(=O)c1cccc(-c2cc(C=O)c(O)c(C(F)(F)F)c2)c1 169699646 XQFKJARBJUINQV-UHFFFAOYSA-N 309.243 2.989 0 1 DFAF Cc1c(Sc2ccc(F)c(F)c2)nc2[nH]c(=N)[nH]c(N)c1-2 1857756473 NXHFRPJQQKFTKT-UHFFFAOYSA-N 307.329 2.642 0 1 DFAF COc1cc([C@H](O)/C=C/c2ccncc2)cc(OC)c1OC 13602109 SJGLLFHTIRAEEY-ISZGNANSSA-N 301.342 2.854 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@@H]1NC(=O)C[C@H]1c1ccccc1 4928673 VDELVQOVXHYZNZ-MAUKXSAKSA-N 308.381 2.914 0 3 DFAF S=C(NCCc1coc2ccc3c(c12)CCCO3)NC1CC1 103234068 UYRYBFXVPKJGEV-UHFFFAOYSA-N 316.426 2.927 0 1 DFAF Cc1cc(O)nc(-c2cccc(CN(C)Cc3cnccn3)c2)n1 20905791 FPUIIAXKKOLMBH-UHFFFAOYSA-N 321.384 2.580 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C[C@@H](O)C[C@H]12 2356614275 OGTAAAIBHKSLGA-OAZQVCGISA-N 306.446 2.930 0 1 DFAF Cc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356817207 DIRATTAPOWZRJP-HRCADAONSA-N 300.450 2.579 0 1 DFAF COc1cc(N)c(C(=O)N[C@H](C)c2ccccc2)cc1OC 22051540 HONLBJUEEVULSY-LLVKDONJSA-N 300.358 2.777 0 1 DFAF COc1ccc([C@H](CNC(=O)c2ccccc2)OC)cc1OC 14584753 QWKLDNBJGNJEBU-KRWDZBQOSA-N 315.369 2.821 0 1 DFAF biogenic CC1(C)OC(=O)c2c1ccn(CCc1ccc(F)cc1)c2=O 84668604 BPSPXQDEVKEIOE-UHFFFAOYSA-N 301.317 2.636 0 1 DFAF Nc1nc(N)c2c(ccc3[nH]c(-c4ccccc4Cl)nc32)n1 45194886 LUVFVTZADYSGLL-UHFFFAOYSA-N 310.748 2.991 0 1 DFAF Cc1ccc(Cn2nc(-c3nc(CN)no3)c3ccccc32)cc1 40394907 NATMFJFGFRKLDB-UHFFFAOYSA-N 319.368 2.902 0 1 DFAF COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1O 238748690 QSJHMPNQOYLERU-QFTXPMHWSA-N 317.385 2.582 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-n1cncn1)O2 587392669 VEIDBTUFIUDJIX-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF Cc1cnc(Cl)c2[nH]c(CS(=O)(=O)C3CCCC3)nc12 586923989 CYUYPIKFGVHPHD-UHFFFAOYSA-N 313.810 2.777 0 1 DFAF COc1ccc(Cc2ccc3c(O)nc(O)nc3n2)cc1Cl 587368402 JPBMEZVTJZMKBX-UHFFFAOYSA-N 317.732 2.689 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586963273 ZFHLOLRNXWQLJV-QPUJVOFHSA-N 314.374 2.930 0 1 DFAF C[C@]1(c2c[nH]c(=O)cn2)NCCc2cc(-c3ccccc3)ccc21 962667992 NSKXLWIRKJXZBK-FQEVSTJZSA-N 317.392 2.846 0 1 DFAF Cc1cc2c(cc1F)[C@@](c1ccncc1)([C@@H]1CCNC1)NCC2 962093007 OHUFSEYRQUHNCX-VQIMIIECSA-N 311.404 2.528 0 1 DFAF O=C(O)c1cccc(S(=O)(=O)[C@@H]2CCc3sccc3C2)c1 1772624255 FFHMLTMFGHTDMG-CYBMUJFWSA-N 322.407 2.778 0 1 DFAF COc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@@H](O)[C@@H]4O)cc1 13462443 UBACNSNNFBHJLG-AABGKKOBSA-N 322.360 2.957 0 1 DFAF endogenous,in-man CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2c2ccccc2)O1 17255904 UJSIRMJMPVXSDV-ZVDSWSACSA-N 320.385 2.798 0 1 DFAF O=C(c1ccccn1)N1CCC[C@@H](c2cc3ncccc3[nH]2)C1 1857535746 BWWDNXKYAUAMIX-CYBMUJFWSA-N 306.369 2.978 0 1 DFAF c1c[nH]c2n[nH]c(=Nc3ccc4c(C5CCC5)noc4c3)c-2n1 1857542210 ZDBFOSAZTDPZKW-UHFFFAOYSA-N 306.329 2.879 0 1 DFAF Cc1nc2c(c(N(C)c3ccc([S@@](C)=O)cc3)n1)CCC2 1857643136 SQVLNGGPKMOFNL-OAQYLSRUSA-N 301.415 2.779 0 1 DFAF Cc1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)n1 223505329 RWABTINFVZFBGM-AWEZNQCLSA-N 318.760 2.989 0 1 DFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N(C)C 4054173 XGZCCCMIAWQQEO-FUHWJXTLSA-N 324.380 2.875 0 1 DFAF COc1ccc(CN[C@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@@H]52)cc1OC 101699936 KNBHNNRMMAKKFI-GVZPSMNKSA-N 311.425 2.940 0 1 DFAF CCCN1CCC[C@@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26730766 UKIIKDPHNFRXQC-IBGZPJMESA-N 320.396 2.752 0 1 DFAF COc1cc(N)c(C(=O)N[C@@H](C)c2ccccc2)cc1OC 22051534 HONLBJUEEVULSY-NSHDSACASA-N 300.358 2.777 0 1 DFAF CCOC(=O)N/C(=C/c1ccc(C)s1)C(=O)n1ccnc1 26466591 ZIIIWHRDBPGDIU-XYOKQWHBSA-N 305.359 2.680 0 1 DFAF CC(=O)N1CCC[C@@H]2[C@H]3CC4=C(CCC(=O)N4)[C@]21C[C@H](C)C3 2356638614 LAOOFUIOMQMEJA-OPWYMKIUSA-N 302.418 2.598 0 1 DFAF C[C@H]1C[C@](C)(O)Cc2ccc(CO)c(C=CC=CC(=O)O)c21 2356711412 YCMUDCYIDCEIAJ-SGTLLEGYSA-N 302.370 2.634 0 1 DFAF O=c1sn(-c2cccc3c2CCC3)c(=O)n1Cc1ccccc1 1911574741 WBFJIOVZTNDBMA-UHFFFAOYSA-N 324.405 2.598 0 1 DFAF CCn1ncc2c(-c3cncc(C)c3)c(/C=C/C(=O)O)cnc21 40833867 LSLDDOLVNBLFBY-SNAWJCMRSA-N 308.341 2.919 0 1 DFAF CNc1nc2sc(N3CCCCC3)nc2c2c1ncn2C 40423007 CTQXNVIFXROTCU-UHFFFAOYSA-N 302.407 2.610 0 1 DFAF COc1cc(-c2nnc(-c3ccc(O)cc3O)s2)ccc1O 95590272 IKDWXYVMBFCAJV-UHFFFAOYSA-N 316.338 2.998 0 1 DFAF O=C(O)C[C@@H](NC(=O)c1cccc(F)n1)c1ccccc1Cl 261103992 HAVNQZIDDXYPOV-GFCCVEGCSA-N 322.723 2.820 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CC(C)(C)NC(C)=O)[C@@H](C2)C3=O 587428142 HUBBMPYMTSKOIU-UGSOOPFHSA-N 317.385 2.506 0 1 DFAF COC1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601091 QVWBGBXCXBUGAP-YSTGTXGZSA-N 312.321 2.901 0 1 DFAF C[C@H](Cc1nc2ccc(Br)c(F)c2[nH]1)N(C)C 587190072 GLYLYPNXRKCIRG-SSDOTTSWSA-N 300.175 2.957 0 1 DFAF Oc1nncc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587068227 MOOFKFWTVMWZGJ-UHFFFAOYSA-N 312.720 2.769 0 1 DFAF Cn1cc(-c2nc3cnc(Cl)[nH]c-3n2)c(C(F)(F)F)c1 587111292 CYFMXJXUSQGEFL-UHFFFAOYSA-N 301.659 2.982 0 1 DFAF CCCCNc1nc(N)nc2ccn(Cc3cccc(C)n3)c12 1772630676 KRMOAVZOJHVTRT-UHFFFAOYSA-N 310.405 2.977 0 1 DFAF CCOC(=O)C(=O)C/C=C(\Sc1ccccc1)C(=O)OCC 169712673 UPPAUEJOCQHKHM-KAMYIIQDSA-N 322.382 2.748 0 1 DFAF CCCC(=Cc1ccccc1OC[C@@H](O)CNC(C)C)CO 1857533917 BHKMQOUEAZCGNV-KRWDZBQOSA-N 307.434 2.600 0 1 DFAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21 28901891 MZSMIEPPSMSLPK-SNVBAGLBSA-N 320.352 2.662 0 1 DFAF COc1ccc(F)cc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100807583 VCDOPAXITGSIOO-STQMWFEESA-N 307.369 2.581 0 1 DFAF COc1ccc(O)c(-c2ncncc2Sc2nccn2C)c1 29128127 ILAQBNCQZCSFEN-UHFFFAOYSA-N 314.370 2.743 0 1 DFAF CCCNC(=O)Nc1nc([C@@H](N)c2ccc(OC)cc2)cs1 61904547 XWGQWAGISNBFOJ-ZDUSSCGKSA-N 320.418 2.731 0 3 DFAF c1ccc(-c2n[nH]cc2-c2ccnc(-c3cncnc3)c2)nc1 72116332 JCCWNMLJXSGCEI-UHFFFAOYSA-N 300.325 2.991 0 1 DFAF O=C(NCc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1 1911581878 LRVUOCABDZPTEL-KRWDZBQOSA-N 323.371 2.638 0 1 DFAF COC(=O)c1cc(CCc2cc(O)ccc2OC)ccc1O 40979501 VWSQWRDHBOWONA-UHFFFAOYSA-N 302.326 2.678 0 1 DFAF C/C=C(\c1ccccc1OC[C@@H](O)CNC(C)C)n1ccnc1 40503498 IZTMSRLPYRMQTE-SNQQMIOCSA-N 315.417 2.530 0 1 DFAF COc1cc(N2CCN(c3cnccc3C3CC3)C2=O)ccn1 144018877 PNHAORYXCSBTBY-UHFFFAOYSA-N 310.357 2.809 0 1 DFAF CCOc1ccc(-c2nccc3nc(NC(=O)C4CC4)nn23)cc1 146533261 LQRZDTDSGOMFRF-UHFFFAOYSA-N 323.356 2.539 0 1 DFAF COc1c(O)ccc2c1O[C@@H]1c3ccc4c(c3OC[C@H]21)OCO4 238789051 GEVZGZXYEIXYOS-ZWNOBZJWSA-N 314.293 2.739 0 1 DFAF CNC(=O)c1ccc2c(c1)-c1ccccc1[C@@]2(O)C(F)(F)F 144692724 JFXBJNVBUDUOQK-HNNXBMFYSA-N 307.271 2.825 0 1 DFAF N=c1[nH]c2nc([C@H]3Cc4ccccc4S3)nc-2c(Cl)[nH]1 587044034 XLFOQRLZFVVVED-MRVPVSSYSA-N 303.778 2.760 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccn(CC(F)F)n1)[C@@H](C2)C3=O 587424425 YTCAIHHNLXPMKX-MGPLVRAMSA-N 320.295 2.646 0 1 DFAF CSCC(C)(C)c1nc2nc(Br)c[nH]c-2n1 586968671 HIQMWTPQJDRJCK-UHFFFAOYSA-N 301.213 2.708 0 1 DFAF CC[C@]1(C[C@@H]2CCCO2)NCCc2ccc(C(=O)N(C)C)cc21 962933221 SRBPMOAPOCAZNA-QFBILLFUSA-N 316.445 2.709 0 1 DFAF OCCCc1nnc(S)n1-c1ccc(Cl)cc1Cl 1857604294 FLOMDOXOIIPFRF-UHFFFAOYSA-N 304.202 2.788 0 1 DFAF C/C(=C\[C@@H](C)C[C@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 14420103 ZFJQEOCQSGFKLB-JNYAQOPISA-N 319.401 2.896 0 1 DFAF COc1cccc2c1C(=O)c1c3c-2c2c(cc3cc[n+]1C)OCO2 14620274 AYWOIVAAKYUAFE-UHFFFAOYSA-N 320.324 2.613 0 1 DFAF CC(C)NC[C@@H](O)COc1ccc(/C=C/c2ccncc2)cc1 169318863 FXUBWDWWHRYBAU-OAJJDEHYSA-N 312.413 2.990 0 1 DFAF COc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1 4266928 IDHAIKDVWKRVPJ-UHFFFAOYSA-N 320.396 2.715 0 1 DFAF CC(=O)Oc1cccc2c1C(=O)c1c(cccc1OC(C)=O)C2 13366512 KZVNPJJZMRGJSL-UHFFFAOYSA-N 310.305 2.672 0 1 DFAF biogenic CCN(CC)C[C@H](C(=O)Nc1cccc(OC)c1)N(CC)CC 26004097 GBROHECICRVNIS-QGZVFWFLSA-N 321.465 2.686 0 1 DFAF OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1 29047520 DFJYJKJUDWOECT-VIFPVBQESA-N 318.427 2.776 0 1 DFAF COc1ccc(C=C[C@@H](c2ccc(OC)cc2)[C@H](O)CO)cc1 2356421337 GNGDIGOWXGOJPI-RBUKOAKNSA-N 314.381 2.854 0 1 DFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3CCC[C@@H]3[C@H]2[C@@H]1C 2356673586 QOGDMMIESMJKJI-IGHBBLSQSA-N 319.401 2.585 0 1 DFAF CCOC(=O)c1noc2ncnc(N(C)c3cccc(C)c3)c12 21538966 KVSXAVXZKGAZPH-UHFFFAOYSA-N 312.329 2.871 0 1 DFAF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)CC(=O)C[C@]43C)(C2)[C@H]1O 13374161 HVRVTAYCDRHBBW-JGRBRFFHSA-N 318.413 2.800 0 1 DFAF biogenic C[C@@H](c1ccc2[nH]ccc2c1)n1nnc2c(N)nc(C3CC3)nc21 84690235 QABRXFRQVAFEGX-VIFPVBQESA-N 319.372 2.772 0 1 DFAF COc1ccc([C@@H](O)c2ccncc2)c2cc(C(F)(F)F)nn12 96933413 PCHJMMCRUACMBB-AWEZNQCLSA-N 323.274 2.838 0 1 DFAF Cc1cn(-c2ncnc3c2ncn3Cc2ccccc2F)cn1 299833520 PNUJABPJBHQCDV-UHFFFAOYSA-N 308.320 2.508 0 1 DFAF CCOC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]1 587396429 KUTQSIOAMCQHHZ-OAHLLOKOSA-N 314.341 2.789 0 1 DFAF COC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587789416 CLBJLGCMQAWWMG-OQPBUACISA-N 302.187 2.984 0 1 DFAF CNC(=O)C[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385158 BZLFKTFBGROEDJ-IBGZPJMESA-N 324.380 2.574 0 1 DFAF COCOC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587808226 NTDUNWZANNINNY-ISVAXAHUSA-N 318.186 2.784 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H](c3cccnc3Cl)c3cccc1c32 963017611 DAUVRRYRSKBGFA-HWPZZCPQSA-N 313.788 2.878 0 1 DFAF CCOC(=O)c1coc([C@@H]2NCCc3c2sc(C)c3C)n1 963007083 GGHVCBYNYMWTHH-GFCCVEGCSA-N 306.387 2.765 0 1 DFAF CN1CCc2c(sc3nc(-c4cccc(O)c4)nc(O)c23)C1 1772645872 SZARFBQAUKNTHV-UHFFFAOYSA-N 313.382 2.757 0 1 DFAF O=c1ccc2cc(-c3c(O)ccc4ccc(=O)oc34)c(O)cc2o1 13482046 GGNRJMYAXINNLX-UHFFFAOYSA-N 322.272 2.978 0 1 DFAF endogenous,in-man COc1ccc([C@H]2SCc3c(CO)c(CO)c(C)n32)cc1 169347621 MKRXGEMFSSUZCH-MRXNPFEDSA-N 305.399 2.583 0 1 DFAF CCCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 26749876 YPCOFSAFXRYSCO-IRXDYDNUSA-N 303.402 2.835 0 1 DFAF Cn1c(=O)c(NC(=O)c2ccc(F)cc2)c(O)c2ccccc21 102975041 HCEACBAUDCLMTI-UHFFFAOYSA-N 312.300 2.636 0 1 DFAF C[C@H](c1ccccc1)N(C)c1c(Nc2ccncc2)c(=O)c1=O 100081649 MGQAPAVFPDBGHB-GFCCVEGCSA-N 307.353 2.619 0 1 DFAF CCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948230 RFZWVABYIIVIJU-QFYYESIMSA-N 300.358 2.584 0 1 DFAF COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)c(O)c1 14759012 RHNVSRHYVGNPEO-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic O=C1NN=C([C@@H]2CCc3nc(-c4ccccc4)oc3C2)[C@H]2C[C@@H]12 139596982 SESDLRSMCXMCKI-FRRDWIJNSA-N 307.353 2.568 0 1 DFAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCC[C@@H]2C)ncc1C 82202222 LXIQQCIPGYEQMZ-OLZOCXBDSA-N 306.410 2.527 0 1 DFAF O=C(CNC1CC1)N1CCc2sccc2[C@H]1c1ccccc1 4508791 FPRDAQKPPNTCCU-GOSISDBHSA-N 312.438 2.974 0 1 DFAF C[C@@H]1OC(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1C 587536849 XFUJUVXXQXPKRX-LIBAHTEVSA-N 300.354 2.851 0 1 DFAF COc1cncc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587043713 UROVNQCHEICNMK-SNVBAGLBSA-N 320.418 2.587 0 1 DFAF O=C1C[C@@H](CO[C@H]2CCOC2)Oc2c1ccc1c2CCCC1 587535894 PBWLMZPRIVICRD-KBPBESRZSA-N 302.370 2.705 0 1 DFAF NC(=O)c1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1 587176175 GNLWEHHERUINNQ-UHFFFAOYSA-N 321.315 2.598 0 1 DFAF O=[S@@](Cc1nc2ccc(Br)cc2[nH]1)CC1CC1 586958482 HERMJEHPNFGNQO-QGZVFWFLSA-N 313.220 2.984 0 1 DFAF CCC[C@@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442116 OLRGQIHRIFLLRZ-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2cccc(I)c2[nH]1 587124268 MFBLZOISGXZTLC-YLWLKBPMSA-N 319.121 2.525 0 1 DFAF c1ccc(CNc2ncccc2-c2nc3ncc[nH]c-3n2)cc1 587229568 IBWMAEGMISXLBG-UHFFFAOYSA-N 302.341 2.979 0 1 DFAF COc1nccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12 587127183 ULOVABFHEYOVLG-UHFFFAOYSA-N 315.295 2.907 0 1 DFAF C[C@@H](CSc1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587171764 SDZDMWCFZCMGKM-ZETCQYMHSA-N 320.349 2.799 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(N)c(N)cc3[nH]2)cc1 587938107 SHHNSIBLXYDNEG-ABKXIKBNSA-N 312.373 2.573 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1c(Cl)cnn1C)[C@@H](C2)C3=O 587422741 ZOKHLDZUBZRHOD-MGPLVRAMSA-N 318.760 2.745 0 1 DFAF Cc1cc2c(cc1O)[C@@H](c1nc3ccccc3o1)N[C@H](C(=O)O)C2 963510879 QQVTZHYPGJGNCQ-BBRMVZONSA-N 324.336 2.530 0 1 DFAF CN1CCc2c([nH]c3ccccc23)[C@H](c2ccccc2)[C@H](O)C1=O 13375495 LJVOYNUXBXIUNA-HKUYNNGSSA-N 320.392 2.675 0 1 DFAF biogenic CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1 13806916 KCDYLYMPNGUYNO-OXQOHEQNSA-N 304.393 2.978 0 1 DFAF O=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1 4093025 CLTYJNKBJYAQSI-UHFFFAOYSA-N 316.332 2.614 0 3 DFAF Cc1ccc2onc(CNC(=O)NCCCOC(C)C)c2c1 6866076 RDXQLTWFJUILRB-UHFFFAOYSA-N 305.378 2.751 0 1 DFAF CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C 8323041 GTSZOALKUXJYBO-ZDUSSCGKSA-N 308.378 2.524 0 3 DFAF CCOC(=O)/C=C(/c1ccccc1)[C@@H](C)N(C)CC(=O)OCC 34092972 CBFVBEMCWJYACH-RGHBXIHOSA-N 319.401 2.517 0 1 DFAF COc1ccc(C[C@H]2COc3c(ccc4c3OCO4)C2=O)cc1 13327517 NXEIYLOMDRGQAK-LBPRGKRZSA-N 312.321 2.858 0 1 DFAF biogenic Nc1ncnc2c1c(Oc1ccnc(Cl)c1)nn2C1CC1 1911571607 YXZRGJWKOQVHDT-UHFFFAOYSA-N 302.725 2.584 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@H](CCC(=O)OC)CN2 95564657 UUWXSGBUIOHFSY-LLVKDONJSA-N 306.362 2.599 0 1 DFAF COc1c(O)cc2oc(-c3ccc(C)cc3)c(O)c(=O)c2c1O 238776145 RCQANQQZSQDORA-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)C(C)C 255986832 LZPFFKBGBPBJAW-ZZNAGBNPSA-N 309.406 2.554 0 1 DFAF COc1ccc2c(c1)n(O)c(-c1ccccc1Cl)c(N)[n+]2=O 367889286 RSPBJXLLVQSEPE-UHFFFAOYSA-N 318.740 2.704 0 1 DFAF Cc1nc(C)c(C(=O)Oc2ccccc2/C=C/C(=O)O)nc1C 473126479 UAJCNPNBIIDWJL-CMDGGOBGSA-N 312.325 2.719 0 1 DFAF O=C1Nc2ccc(F)cc2[C@]1(O)c1c[nH]c2ccc(F)cc12 299825957 DFEUULWUVRJUIL-INIZCTEOSA-N 300.264 2.634 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2COC2)N1 587836197 SQYRPBXUSGKIBS-CPFSXVBKSA-N 300.171 2.810 0 1 DFAF COc1nccc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c12 587239227 MQPHQSBMVQFFED-UHFFFAOYSA-N 310.357 2.765 0 1 DFAF O=C(CCc1ccccc1)c1nc2cc3[nH]c(O)nc3cc2[nH]1 587954269 LWXPCYKTNGJJME-UHFFFAOYSA-N 306.325 2.960 0 1 DFAF CCc1cc(O)nc(SCc2nc3cc(Cl)cnc3[nH]2)n1 586967122 UWQAOIWCADXYRU-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF CN(C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O 5002589 UQCWWDSDYUFGML-HIEASXQVSA-N 321.376 2.683 0 1 DFAF CN(C(=O)Cc1cccc(N)c1)[C@H]1CCCC[C@@H]1N1CCCC1 5596316 XQDDYTOBUXRQQL-ROUUACIJSA-N 315.461 2.677 0 1 DFAF COc1cc([C@H]2C=CC[C@@H]3C(=O)OC[C@H]32)cc(OC)c1OC 169347723 UOEISWQGDDGDNP-AGIUHOORSA-N 304.342 2.545 0 1 DFAF Cc1cc(OC[C@H]2CCCO2)cc(C(=O)Nc2ccccn2)n1 1857546616 AARTVDWYGBVPGP-CYBMUJFWSA-N 313.357 2.595 0 1 DFAF O=C(N=c1[nH][nH]c2ncc(-c3ccncc3)cc12)C1CCCCC1 1857647933 YSAZIKWYDLPPHT-UHFFFAOYSA-N 321.384 2.961 0 1 DFAF CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCN)c(O)c1-3 103298216 BYNOKCOVEBNKRF-MRXNPFEDSA-N 324.424 2.872 0 1 DFAF O=C(NCCCc1ccccc1)NC(=O)NCc1ccccc1 64539893 VWZCLRHORZSNTG-UHFFFAOYSA-N 311.385 2.828 0 1 DFAF CCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1 116641399 APHLCEJVKPFNDR-UHFFFAOYSA-N 318.178 2.927 0 1 DFAF COc1c(C)c2c(c3c1C=C[C@@](C)(CCC(=O)O)O3)C(=O)OC2 14611607 NPHAJGGSBOVYMR-KRWDZBQOSA-N 318.325 2.703 0 1 DFAF biogenic CN1CCN(C[C@H](c2ccccc2F)C2(O)CCCCC2)CC1 40895303 BOSNDUJYWJDQRC-QGZVFWFLSA-N 320.452 2.852 0 1 DFAF C[C@@H]1Nc2c(-c3cccc(N)c3)cc(Cl)cc2S(=O)(=O)N1 84727039 AKAOQMVMBCNBMJ-MRVPVSSYSA-N 323.805 2.639 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCCCc1ccccc1 254086045 DHQYUPWRESNGBC-MHPIKGNKSA-N 307.437 2.770 0 1 DFAF CCC1=C[C@H](c2oc(CO)cc(=O)c2O)c2ccccc2O1 299865367 NOFFPGCKWXJRAA-ZDUSSCGKSA-N 300.310 2.656 0 1 DFAF CN(C)c1ncccc1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587195405 GRVYLAYCMTUAKV-UHFFFAOYSA-N 300.293 2.528 0 1 DFAF NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 586929459 DFQFFSNOUKUTKL-UHFFFAOYSA-N 321.789 2.672 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)([C@@H](C)O)O2 587405525 XLCSNEHZPPPUOK-YJYMSZOUSA-N 311.381 2.905 0 1 DFAF FC(F)(F)c1ncc2nc(C(F)(F)c3ccccn3)nc-2[nH]1 587090098 LJSZXEGBZSCKPH-UHFFFAOYSA-N 315.205 2.858 0 1 DFAF COc1cc2c3c(c1)O[C@@H](C1(CN(C)C)CCCC1)[C@@H](C2)C3=O 587431161 ZDLXVSYUPMAEAI-KBXCAEBGSA-N 315.413 2.933 0 1 DFAF COC(=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586906386 CIDLUKLJOXTBFU-SNVBAGLBSA-N 324.336 2.930 0 1 DFAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccnc(O)c2[nH]1 587113475 KRWUCFDMOQURSQ-JTQLQIEISA-N 322.290 2.925 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(-c3ccccn3)c1)O2 587389903 DOGHINPUOQVMIB-MRXNPFEDSA-N 320.352 2.864 0 1 DFAF CCOC(=O)CSC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587409539 MFGAONDMWZILHR-INIZCTEOSA-N 323.414 2.597 0 1 DFAF C=C1C=C(C(F)(F)F)n2nc(C(=O)O)c(Br)c2N1 957615215 GQDQFBKNXWWAEX-UHFFFAOYSA-N 324.056 2.686 0 1 DFAF COC(=O)CSC[C@@]1(C)c2c(F)cccc2C[C@H]2CCCN21 963098573 IMYSYODIIJCLBP-DYVFJYSZSA-N 323.433 2.968 0 1 DFAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCc1cccc(Cl)c1 169296088 FGWZQVYETWFODL-MGBPQHPCSA-N 313.828 2.643 0 1 DFAF CN1[C@@H]2CC[C@@H]1[C@@H](c1nn[nH]n1)[C@@H](c1ccc(Cl)cc1)C2 169371646 YLPPOMPCVPFTDT-SYQHCUMBSA-N 303.797 2.587 0 1 DFAF COc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC 1857536079 IBUSCTZDUNAKRN-NKWVEPMBSA-N 324.329 2.961 0 1 DFAF O=C(O)[C@H]1CCC[C@H]1c1nc(O)c2c3c(sc2n1)CCC3 1857749304 OMNRWEFLMCCZQX-SFYZADRCSA-N 304.371 2.854 0 1 DFAF Cn1c2c(c3ccccc31)[C@@H]1CCCC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21 1618571 SKKYVSNEQAPJDQ-OXUXUCFPSA-N 308.381 2.822 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 100935596 LVZWQSSWZVLAGU-IVJVFBROSA-N 300.446 2.972 0 1 DFAF NCCCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72139676 PRQMTFMYJXDKLE-UHFFFAOYSA-N 319.792 2.967 0 1 DFAF O=C1C[C@H](N2CCOCC2)Oc2c1cccc2-c1ccccc1 40917216 IJVJLEXPLSCRGK-GOSISDBHSA-N 309.365 2.977 0 1 DFAF COc1cc2ncnc(Sc3nncs3)c2cc1OC 84669490 LSZSIKHVAVGOPE-UHFFFAOYSA-N 306.372 2.650 0 1 DFAF CN1CCCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)CC1 84758543 LCBUMKUXFYYSIA-UHFFFAOYSA-N 309.772 2.738 0 1 DFAF CCOC(=O)C[C@@H](C)Nc1cc(-c2cccc(OC)c2)ncn1 82160811 XUYXNHCQWJBGPX-GFCCVEGCSA-N 315.373 2.906 0 1 DFAF O=c1[nH]c2cc(Nc3nccc(-c4ccccn4)n3)ccc2o1 144229255 FAXTWBWAJJZJOG-UHFFFAOYSA-N 305.297 2.717 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccsc2)cc1 148833396 FIDHUVXPTUSGFR-IINYFYTJSA-N 317.366 2.955 0 1 DFAF O=C1NC(=O)/C(=C/c2cccc(OCCCc3ccccc3)c2)N1 96177639 VRIMVMGDWGATEL-LGMDPLHJSA-N 322.364 2.879 0 1 DFAF N[C@@H](Cc1ccccc1Cl)c1nc2ccc(CCO)cc2[nH]1 587059132 OHYBKRZOPYARRF-AWEZNQCLSA-N 315.804 2.994 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3CC[C@H]1N3)CC2=O 587478118 AHKAYHNFTRWKBG-ONUMYQOESA-N 301.386 2.963 0 1 DFAF O=C1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cccn2N1 587513843 FOHAVELXNLGDAL-LJQANCHMSA-N 322.364 2.701 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cc(Cl)ncc2[nH]1 587783587 VMQYRDSXNVTPLB-UHFFFAOYSA-N 301.733 2.994 0 1 DFAF CC(C)(C)C(=O)Nc1cccc(-c2nc3c(N)ncnc3[nH]2)c1 587242561 WBKIGFXZHLWAJA-UHFFFAOYSA-N 310.361 2.587 0 1 DFAF COc1ccc(OC)c([C@@H]2NCCc3c2c(C(C)C)nn3C)c1 962915664 ASCAHTWTCSVFHH-SFHVURJKSA-N 315.417 2.796 0 1 DFAF C[C@]1(Cl)[C@@H]2CC[C@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)[C@@H]21 962901875 UKCCHVZYGLIELQ-VRUQUDLLSA-N 309.768 2.657 0 1 DFAF COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC 14757327 CILMBWBPHLLNEH-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF endogenous,in-man COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@]1(C)c1ccccc1 169723395 ZGXJMBYNJXMZKL-RDTXWAMCSA-N 315.369 2.655 0 1 DFAF O=C(NCCn1ccc(-c2ccc(F)c(F)c2)n1)N1CCCC1 1857606855 SLPMNNNYPHZHES-UHFFFAOYSA-N 320.343 2.634 0 1 DFAF CCCc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)n1 1350968 JUPNSSPHDMCSGV-UHFFFAOYSA-N 324.428 2.798 0 3 DFAF COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F 8581929 MNJNKKYCZKBVRY-UHFFFAOYSA-N 301.325 2.804 0 1 DFAF O=C(OCCCCc1ccccc1)C1=CS[C@@H]2CC(=O)N12 27519772 LOAITZZDSZURRJ-OAHLLOKOSA-N 303.383 2.699 0 1 DFAF CCOc1cccc(C2(N3CCNCC3)[C@@H]3CC(C)C[C@H]32)c1 101685235 MJPGIDDVWJVRLS-NBLCHNQSSA-N 300.446 2.862 0 1 DFAF CCCCCCc1nc2c([nH]1)N1CC(C)(C)N=C1N(C)C2=O 28220802 PMEDQEVTXOFIQD-UHFFFAOYSA-N 303.410 2.573 0 1 DFAF CC[C@@]12C[C@H]3O[C@@H]1[C@@H](O)CN1CCc4c(n3c3ccccc43)[C@H]12 2356454075 XZBRHUQSISPWRP-BVRUVYRISA-N 310.397 2.613 0 1 DFAF c1ccc(CCN2CCc3c(C4CC4)nc4ncnn4c32)cc1 28014707 LMTOLDRNNPUTNP-UHFFFAOYSA-N 305.385 2.607 0 1 DFAF CCc1nc(-c2ccccc2)n2cc(N3CCNCC3)ccc12 72176407 JTZKJXSPRHRGPU-UHFFFAOYSA-N 306.413 2.973 0 1 DFAF O=c1c(-c2ccco2)nnc2n1CCN2c1ccccc1Cl 72114378 NILUVZQUFUCEKF-UHFFFAOYSA-N 314.732 2.703 0 1 DFAF C[C@@H]1C/C=C/CC/C=C/[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 42964818 DRIZFYXNZQASTN-XUOOWUFRSA-N 318.369 2.843 0 1 DFAF COCCn1c(-c2ccccc2)nc2c(NCC3CC3)ncnc21 82179287 FPRNPKXTTXKJJK-UHFFFAOYSA-N 323.400 2.962 0 1 DFAF CC[C@]1(CCC(=O)OC)CCCn2c1nc1ccccc1c2=O 238770448 RZXRCUNFCOGJQS-GOSISDBHSA-N 314.385 2.791 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC1(C(=O)O)CCC1)O2 587410157 YQYPHDSHVPOZRV-INIZCTEOSA-N 303.358 2.946 0 1 DFAF COC(=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812572 ZUAYOHBSCSSLDC-UHLUBPPHSA-N 316.170 2.511 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(O)ccc1OC)[C@@H](C2)C3=O 587444707 TYLVNDZFOZUADO-SCLBCKFNSA-N 312.321 2.898 0 1 DFAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cnncc2[nH]1 587120926 JLLTVKAIUNHJPY-UHFFFAOYSA-N 322.172 2.781 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)N(C)C[C@H]1C)[C@@H](C2)C3=O 587435397 GCOMVRIIZZTODK-VHFNBUCGSA-N 301.386 2.542 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1cc(C)no1)N(C)[C@@H](C)C2 962571906 PFAGIZGMPMTOQH-GTNSWQLSSA-N 302.374 2.966 0 1 DFAF Cc1ccccc1CN1C[C@H]2C[C@H]1C(=O)N(C)c1ccccc1O2 2356299120 XSOUKIXVIQYNHW-AEFFLSMTSA-N 322.408 2.993 0 1 DFAF CC1=C[C@H](CN(C)CCO)[C@H](C(C)C)C[C@@H]1Cc1nnc(C)o1 2356307089 XDYBSXHVWJXPHQ-ZACQAIPSSA-N 321.465 2.699 0 1 DFAF O=c1cc(OCc2nnc(-c3ccco3)[nH]2)c2ccccc2o1 103221977 ZICGNSVHSKBQQO-UHFFFAOYSA-N 309.281 2.750 0 1 DFAF O=C1Nc2cc(C(F)(F)F)ccc2[C@]1(O)c1ccccc1O 28258012 WBZQYVZRQQGHID-AWEZNQCLSA-N 309.243 2.599 0 1 DFAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)N4CCCCC4)cc3c21 28901862 DEXVRLPLUSQKEM-NSHDSACASA-N 311.385 2.641 0 1 DFAF COc1cc(O)c2c(c1)C(=O)[C@H]1NC=Cc3cc4c(c-2c31)OCO4 2356552108 DDTWFRFLGFPJPG-INIZCTEOSA-N 323.304 2.608 0 1 DFAF COc1ccccc1[C@@H]1C[C@H](c2ccc(O)cc2)NN1C(C)=O 28137168 GJLBMGFVFZXQTH-SJORKVTESA-N 312.369 2.940 0 1 DFAF Cc1ccsc1C(=O)N1CCC[C@@]1(C)C(=O)NCC(C)C 61926338 LKTULPHSENWBTE-INIZCTEOSA-N 308.447 2.823 0 3 DFAF Cc1oc(=O)c2c(O)cc(O)cc2c1COC(=O)CC(C)C 2356803383 XAVRERROZDDQAE-UHFFFAOYSA-N 306.314 2.602 0 1 DFAF CS(=O)(=O)OCCCNc1ccnc2cc(Cl)ccc12 35034062 YMVQMNLQQOZBLF-UHFFFAOYSA-N 314.794 2.666 0 1 DFAF biogenic CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 45285776 RKJBOGXNNPWZEW-UHFFFAOYSA-N 307.806 2.895 0 1 DFAF COc1cc(Nc2ncc3cc[nH]c3n2)cc(OC)c1OC 96941745 RYPWLLXUZIXFSN-UHFFFAOYSA-N 300.318 2.727 0 1 DFAF O=c1ccc2cc(OCc3cn(-c4ccccc4)nn3)ccc2o1 299829965 NELVSFXHYLPJPO-UHFFFAOYSA-N 319.320 2.953 0 1 DFAF COC(=O)c1cccc2nc(-c3cnc([C@H](C)O)s3)[nH]c12 587022742 WPHQTRULUNCDMR-ZETCQYMHSA-N 303.343 2.526 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCCCO3 587962873 KMPIVAIDEBLQJA-MNOVXSKESA-N 300.358 2.882 0 1 DFAF CCOc1ccccc1OCc1nc2cnc(Cl)[nH]c-2n1 587780187 NCDDGYQDSSCYED-UHFFFAOYSA-N 304.737 2.936 0 1 DFAF CC(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1cccn1 587651195 NDNWJKGLUJSABI-UHFFFAOYSA-N 303.387 2.881 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2cc(C)cnc2[nH]1 586922442 MSKPVVIMQNHWEO-UHFFFAOYSA-N 301.371 2.727 0 1 DFAF Cc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1C 586967022 RKDSNFVYJCSTTM-UHFFFAOYSA-N 302.359 2.673 0 1 DFAF COCOC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587810714 VRVKGHMKVWEOKW-KCJUWKMLSA-N 318.186 2.784 0 1 DFAF N[C@@H](Cc1ccccc1Cl)c1nc2c(Cl)ncnc2[nH]1 587059100 NEVQOLMTJCFJGI-VIFPVBQESA-N 308.172 2.902 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncn2C)N1 587758808 YGNZAXAPBWSZDR-XLKFXECMSA-N 324.197 2.945 0 1 DFAF CC(=O)OCCCCn1c2c(c3ccccc31)C(=O)NCCC2 1772633772 ZEGWLWUDMZIVNX-UHFFFAOYSA-N 314.385 2.661 0 1 DFAF COc1ccc2c(c1)ncn2-c1ccc(C(=O)NC2CC2)s1 1772599262 VABBBVBSHPTBGE-UHFFFAOYSA-N 313.382 2.988 0 1 DFAF c1ccc2sc(NC3=NC[C@]4(CN5CCC4CC5)O3)nc2c1 114086146 VUSUESCSIUWQMT-MRXNPFEDSA-N 314.414 2.559 0 1 DFAF C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c[nH]2)C1 27440239 BFNUYIURBCSDIJ-WBMJQRKESA-N 318.398 2.625 0 1 DFAF CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)CC1 26831508 DGQQFMFGQBQZSD-AHTQYRACSA-N 300.420 2.912 0 1 DFAF O=C(NC1CC1)c1ccc(-n2sc3ccccc3c2=O)cc1 64497235 ZOOFOKBAYOWHSM-UHFFFAOYSA-N 310.378 2.944 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2cccnc2SC)C1 61905681 FBIRXWBKMNCZSD-MRXNPFEDSA-N 322.430 2.609 0 3 DFAF O=C(O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356491579 LUAUXSOIIMAYIM-ZNLXNUBKSA-N 322.408 2.618 0 1 DFAF CC(C)CC(=O)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356618116 GDTWADRJVMHVFI-CQSZACIVSA-N 320.364 2.929 0 1 DFAF Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2 49089129 PVBWXOPKUUTANH-UHFFFAOYSA-N 316.162 2.563 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587969928 VYAYAACMRNKHPC-FMQLKQFBSA-N 324.384 2.933 0 1 DFAF Cc1ccc(CSCCc2nc3cnnc(O)c3[nH]2)cc1 586970144 AOAYZNPIWDJTAP-UHFFFAOYSA-N 300.387 2.843 0 1 DFAF COc1ccc(S(=O)(=O)Cc2nc3ccc(C)cc3[nH]2)cc1 586921088 XACGDSJHVXKPLM-UHFFFAOYSA-N 316.382 2.854 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnn(CCF)c1C)[C@@H](C2)C3=O 587424897 XJPYKOIZYMUJPI-SJCJKPOMSA-N 316.332 2.658 0 1 DFAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2nc(Cl)c[nH]c-2n1 587163288 KEXINNLZVMLTJE-NSHDSACASA-N 305.744 2.748 0 1 DFAF N=c1cc[nH]cc1-c1nc2c(Cl)c(Br)cnc2[nH]1 587248651 AGMPSWGBTBJLJM-UHFFFAOYSA-N 324.569 2.848 0 1 DFAF C[C@@H](SCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 586961516 JSKJDEBKJGAMFT-MRVPVSSYSA-N 302.359 2.759 0 1 DFAF COC(=O)c1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2c1 587020961 DWMKHFVQLSYIRS-ZETCQYMHSA-N 303.343 2.526 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=COC(C(=O)O)=C2)N1 962949173 PMIOETVDUSBKLK-BBATYDOGSA-N 310.353 2.800 0 1 DFAF CCn1c2c(c3ccccc31)CC[C@@H](CN1CCOCC1)C2=O 59283685 LOLLKCUEBVBHJG-AWEZNQCLSA-N 312.413 2.739 0 1 DFAF Nc1nc(N)c2cc(CNc3ccc4ccccc4c3)cnc2n1 5940409 BSINWDTXPDSTCN-UHFFFAOYSA-N 316.368 2.955 0 1 DFAF COc1cccc2c1[C@](O)(c1ccc(Cl)cc1)N1CCN=C21 13491096 YPRKQXGDPALXAP-QGZVFWFLSA-N 314.772 2.618 0 1 DFAF COc1c(O)ccc2c1O[C@H]1c3ccc4c(c3OC[C@@H]21)OCO4 2356558604 GEVZGZXYEIXYOS-GWCFXTLKSA-N 314.293 2.739 0 1 DFAF CC(=O)OC[C@@H](C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O 49071010 XJSUDGJMDALOTG-GTNSWQLSSA-N 324.373 2.667 0 1 DFAF Cc1cccc2nc(-c3cccnc3NCCN(C)C)oc(=O)c12 42921238 PPWHPFPLUVQVDH-UHFFFAOYSA-N 324.384 2.532 0 1 DFAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ncon2)CC1 43080669 VWTOOZUTLQWOPP-CABCVRRESA-N 312.373 2.515 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43CO)[C@@H]1CCC2=O 255214732 HEPGIRKFSVUQFI-JDDBJSKASA-N 306.446 2.932 0 1 DFAF Oc1nc2cc3nc(C(C[C@H]4CCCN4)=C(F)F)[nH]c3cc2[nH]1 587089026 WCOHFHDJHARCHP-SSDOTTSWSA-N 319.315 2.895 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cnc(N)s1)CC2=O 587494640 LFZKZGOWUIAJMH-LBPRGKRZSA-N 304.371 3.090 0 1 DFAF N=C(N)c1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166640 FTJXRQREWCQJFU-FPLPWBNLSA-N 323.331 2.638 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2ccc(Cl)nc2[nH]1 587228974 WKLHMSNVWLHZLC-UHFFFAOYSA-N 314.776 2.513 0 1 DFAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc5nc(O)[nH]c5cc4[nH]1)(C3)C2 587969685 UKFMBGAFDRDXIY-QLZQRIIRSA-N 322.368 2.792 0 1 DFAF C[C@@]1(c2c[nH]c(=O)cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587513717 FCWRGBQPXLOFHG-SFHVURJKSA-N 310.353 2.529 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cncc(Cl)c2[nH]1 587094903 VYNPENWHVKGPCF-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1nc(N)sc1C)[C@@H](C2)C3=O 587451448 OHNJFGNZLYDNAC-MGPLVRAMSA-N 316.382 2.705 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)oc(=O)n3C)O2 587397406 AOBNTURAFRXOCG-HNNXBMFYSA-N 324.336 2.729 0 1 DFAF O=C(O)[C@@](F)(Cc1cccc(-c2ccccc2)c1)P(=O)(O)O 1772625390 MINFCJQIERTJJR-OAHLLOKOSA-N 324.244 2.824 0 1 DFAF NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccccc3C2)c1F 1772597793 NQYNNXFPDWMYQW-JTQLQIEISA-N 319.307 2.694 0 1 DFAF COc1ccnc(C[S@](=O)c2nc3c(C)sc(C)c3[nH]2)c1 13448858 FHQMBUPNLJWXCZ-OAQYLSRUSA-N 321.427 2.953 0 1 DFAF Cc1cc2c(cc1CO)N1Cc3cc(C)c(CO)cc3N(C2)C1 1617707 MDFGJFPJYPULNN-UHFFFAOYSA-N 310.397 2.586 0 1 DFAF COc1ccc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c2=O)cc1 100767911 LKAOCIMWGWEBHS-SNVBAGLBSA-N 302.374 2.881 0 1 DFAF C[C@@](O)(C(=O)Nc1cccc(C(F)(F)F)c1)C(F)(F)F 26377537 SCSWJMPLJGRIGD-SECBINFHSA-N 301.186 2.957 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)C(=O)OCC)CC2=O 587486229 YTRSLYRCQQBFMG-BONVTDFDSA-N 306.358 2.878 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(Cl)cc1OCC3 587368367 IBNPFWPCOBHVRS-UHFFFAOYSA-N 315.716 2.691 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)[C@@H]3CCC[C@H]31)O2 587398903 JFIDLHFJYJHKPH-SIIHOXLZSA-N 300.402 2.785 0 1 DFAF Oc1ccccc1C1(c2nc3c(S)nc(S)nc3[nH]2)CC1 586896970 NNUUXRZXFWGQSL-UHFFFAOYSA-N 316.411 2.716 0 1 DFAF CCc1cc(OCc2nc3c(O)ncnc3[nH]2)ccc1Cl 587052888 RJKAUTFSMBSTMR-UHFFFAOYSA-N 304.737 2.853 0 1 DFAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](C)N)[C@@H](C2)C3=O 587433333 QSVVHMJDXAHPRG-KOXAJKMWSA-N 309.365 2.685 0 1 DFAF O=Cc1cc(Br)cc(-c2nc3ncc[nH]c-3n2)c1 586982736 PHHPHLPNZYYZRD-UHFFFAOYSA-N 303.119 2.547 0 1 DFAF O=Cc1cc(Br)cc(-c2nc3cnncc3[nH]2)c1 586982473 KVILYUYSICWKQA-UHFFFAOYSA-N 303.119 2.595 0 1 DFAF CC[C@H]1OCCC[C@H]1c1nc2nc(Br)c[nH]c-2n1 586911501 LBRMUPZSJQURSY-HTQZYQBOSA-N 311.183 2.740 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Cl)nc2[nH]1 586961112 FPBLENWUXSIWTN-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccn(C(F)F)n1 963629194 AQJCJZPFAPJGGK-RFAUZJTJSA-N 323.343 2.919 0 1 DFAF O=C(N[C@H]1C=Nc2ccccc2NC1=O)c1ccccc1Cl 5722963 QKWBGQFWIALDAT-AWEZNQCLSA-N 313.744 2.793 0 1 DFAF O=c1c2[nH]cnc2n(C2CCCCC2)c(=O)n1C1CCCCC1 11328212 HUEXHBDYRBKIRI-UHFFFAOYSA-N 316.405 2.897 0 1 DFAF CONC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 13740270 XCODHUHUZYGDMD-YJNKXOJESA-N 308.809 2.584 0 1 DFAF CN(C(=O)CCCc1ccccc1)c1ccc(CCNN)cc1 169700536 SLYUEBQZLJKCBE-UHFFFAOYSA-N 311.429 2.678 0 1 DFAF FC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1 1857760562 YSWIPGAFZGRGPX-OAHLLOKOSA-N 323.318 2.912 0 1 DFAF C[C@H]1CN(C(=O)c2cc3c(cn2)sc2ccccc23)CCN1 26838636 MEYVNWOUADDUPP-NSHDSACASA-N 311.410 2.883 0 1 DFAF O=C1OC[C@H]2CCN(Cc3ccccn3)Cc3ccccc3N12 2356468608 JWFSULVHWLHGEP-MRXNPFEDSA-N 309.369 2.813 0 1 DFAF Cc1ccc(S(=O)(=O)Oc2ccc([C@H](C)C(=O)O)cc2)cc1 28711148 FAHVECONYHJUHA-LBPRGKRZSA-N 320.366 2.951 0 1 DFAF Cc1nc(C)c(C(=O)NC[C@H]2CCCN3CCCC[C@H]23)s1 2356763185 AFDYTUHNTUNAHE-ZIAGYGMSSA-N 307.463 2.754 0 1 DFAF CCCC[C@H](C)[C@@H]1[C@H]2C=C[C@@H]3[C@H](C)[C@H](O)[C@H](O)[C@@H]3[C@@]1(C)OC2=O 2356787942 BTXBETBEKXAOJM-UDQSSFFISA-N 322.445 2.534 0 1 DFAF COc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1 27558892 SJVUUGJXLJIWBJ-UHFFFAOYSA-N 322.364 2.675 0 1 DFAF CCCCOc1cccc(C(F)(F)CNCC(=O)N(C)C)c1 148895713 FIKWZVSDABRZSL-UHFFFAOYSA-N 314.376 2.635 0 1 DFAF Cc1cccc(-c2cnn3c(NCCN(C)C)cc(C)nc23)c1 95563296 IQBIPXDJHCIJKA-UHFFFAOYSA-N 309.417 2.987 0 1 DFAF C[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCCCCO)C1 95783988 MTLRKSBGUICQEY-XJKSGUPXSA-N 305.374 2.681 0 1 DFAF C[C@@H]1OCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587618964 VTNULDKFWLUEAL-POHZPAGDSA-N 312.321 2.901 0 1 DFAF CC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603376 MXMDUSSRQBHYSE-SUMWQHHRSA-N 314.293 2.587 0 1 DFAF COc1cc2nc(-c3ncc(Br)cc3F)[nH]c2cn1 587157954 QOMFIKHBPOLAGR-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CCn1cc([C@@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)cn1 963602637 AHHSWXBJGYNRLQ-KZULUSFZSA-N 315.417 2.718 0 1 DFAF Cc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1 1772611925 CPVFJDIGIVKEBO-UHFFFAOYSA-N 316.304 2.874 0 1 DFAF N=c1ncn(Cc2ccccc2)c2ncn(Cc3ccccc3)c12 6581041 NXWCYDUICZFSIQ-UHFFFAOYSA-N 315.380 2.809 0 1 DFAF COC(=O)Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1 59644756 YVYFNOIENGGBQO-UHFFFAOYSA-N 319.382 2.511 0 3 DFAF COC(=O)NC1=N[C@@H](c2cc(Cl)cc(Cl)c2)CN1C 27712268 SMFYCQCKUMTFIJ-SNVBAGLBSA-N 302.161 2.692 0 1 DFAF CC(=O)N1CCC[C@H](c2cc(C(=O)Nc3ccccc3)no2)C1 61895626 UURCXRZSCWNFRT-ZDUSSCGKSA-N 313.357 2.653 0 3 DFAF CC(C)Cc1cc(CN2CC[C@](O)(c3ccccc3)C2)n(C)n1 20867978 LCLYNSQLXVKWJV-LJQANCHMSA-N 313.445 2.712 0 1 DFAF CCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(F)c(C)c2)C1 61895977 SRJDSXMVFJZKQI-KRWDZBQOSA-N 306.381 2.513 0 3 DFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C 36271130 VFCHNFWPAVMKTN-WCXIOVBPSA-N 302.418 2.581 0 1 DFAF COC(=O)N1CCc2c3n(c4ccccc24)[C@@H](O)CCC[C@@H]31 42920499 NYRRKMONFFLUGD-GJZGRUSLSA-N 300.358 2.982 0 1 DFAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NCCCOC(C)C 82203421 DTTYGZLNGJYWSU-GASCZTMLSA-N 322.453 2.626 0 1 DFAF CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1 149321706 IUDFOZAYTBFWBG-UHFFFAOYSA-N 324.344 2.615 0 1 DFAF FC(F)Cn1ccc(Nc2ccc([C@@H]3CNCCO3)cc2)n1 149993054 JOQMWJQZABZALY-ZDUSSCGKSA-N 308.332 2.553 0 1 DFAF Oc1nc(=S)[nH]c2cc(-c3ccc(Br)cc3)nn12 96928234 OOQQQYYMIGUDIO-UHFFFAOYSA-N 323.175 2.922 0 1 DFAF CC[C@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H](O)[C@@H](O)C[C@H]12 238764634 NCPYROXCCSZQKY-NNKNKAEMSA-N 308.418 2.743 0 1 DFAF C[C@H](F)[C@H](N)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587125717 ULUQNLXGJRABOC-NVNXEXLPSA-N 312.217 2.970 0 1 DFAF COc1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2n1 587059394 RJZPYWLLHQEFKE-NSHDSACASA-N 302.765 2.862 0 1 DFAF CCOC(=O)Cc1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587246746 MPPXXXKKGKXSLU-UHFFFAOYSA-N 309.369 2.794 0 1 DFAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586891236 PLSIURCPMOHROV-ZBEGNZNMSA-N 309.369 2.807 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nccnc1Cl)O2 587380072 PUPCGVYWTNRWIM-OAHLLOKOSA-N 303.749 2.901 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)C(=O)OCC)CC2=O 587486232 YTRSLYRCQQBFMG-MEBBXXQBSA-N 306.358 2.878 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCOc4cccnc41)[C@@H](C2)C3=O 587437288 XEBYOJAEJDKABA-KPZWWZAWSA-N 309.321 2.516 0 1 DFAF Cc1cc2c(cc1F)[C@@](CO)(c1ccc(F)cc1F)NCC2 962096050 ZGIUXNGSOIHHAG-QGZVFWFLSA-N 307.315 2.794 0 1 DFAF Cc1c(F)ccc2c1[C@@](C)(CC(=O)NC1CCCC1)NCC2 962096572 YPMALOIMQNYIFT-GOSISDBHSA-N 304.409 2.944 0 1 DFAF Cc1noc(NS(=O)(=O)c2cccc3c(O)cccc23)c1C 13602335 YOPBFWQDJCIHDV-UHFFFAOYSA-N 318.354 2.951 0 1 DFAF CCNC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1 15672989 GEBJOYUPMSWXMM-GJZGRUSLSA-N 321.465 2.609 0 1 DFAF biogenic CCCC1=C(C(=O)OCC)[C@@H](c2cccc(O)c2)NC(=S)N1 1857640190 WHIZEVLNVRKUDG-CQSZACIVSA-N 320.414 2.528 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1O 4214651 LQYBHCQQXUNUQQ-KEYYUXOJSA-N 310.438 2.769 0 1 DFAF CCOCCNc1ncnc2c1cnn2/C=C\c1ccccc1 28569941 JRNBNQRUYBHWQR-NTMALXAHSA-N 309.373 2.903 0 1 DFAF c1ccc(-c2nnn(-c3cccc(Oc4ccncc4)c3)n2)nc1 28374923 XBIPLGSITPIJIP-UHFFFAOYSA-N 316.324 2.912 0 1 DFAF Cc1cc(C(=O)NCCN(C)C)c2nc(-c3ccccc3)[nH]c2c1 27887841 WGIBAVUNBQCXSQ-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C 53214075 CWDMLSUBWFNYMH-AEFFLSMTSA-N 317.433 2.944 0 1 DFAF Nc1nc(O)c(N=O)c(NCCCCCc2ccccc2)n1 29551649 RMSGGIJZXSXFNM-UHFFFAOYSA-N 301.350 2.987 0 1 DFAF CC(=CCOc1cc(O)c(C(=O)c2ccccc2)c(O)c1)CO 2356767675 FPRYATYNTXXMLP-UHFFFAOYSA-N 314.337 2.646 0 1 DFAF CCc1ccc(CNc2nc3nc(C)c(CC)c(O)n3n2)cc1 35562355 BOHNUZRLYVZENP-UHFFFAOYSA-N 311.389 2.875 0 1 DFAF O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3O)o2)S1 35905685 YICAXAAHZCUKRE-SDQBBNPISA-N 303.295 2.682 0 1 DFAF C[C@H](CO)[C@H]1CC(=O)[C@@]23[C@@H]4C=C(CO)CC[C@@H]4[C@@]2(C)CC[C@]13C 1911574820 WVISPAPYWRUURB-HPQWIRMFSA-N 318.457 2.955 0 1 DFAF NC(=O)c1cc2cc([C@@]3(Cc4ccccc4)CCNC3)ccc2[nH]1 40862251 CRTQNTKRJCYBET-HXUWFJFHSA-N 319.408 2.741 0 1 DFAF COc1ccc([C@@H]2CC(OCC(C)C)=CC(=O)N2)cc1OC 40410753 IZARXVBSWKGLKW-AWEZNQCLSA-N 305.374 2.821 0 1 DFAF C[C@@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@@]12C 238748666 XXXYFJHOHABNOX-IVDOMPFISA-N 304.434 2.734 0 1 DFAF CC(=O)NC[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccs1 253639045 VDPHFEYJNHHGHQ-MGZLKNIUSA-N 302.443 2.750 0 1 DFAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 473154568 IPEJAFUVRYMJOQ-OWRWGESLSA-N 324.808 2.994 0 1 DFAF CCO[C@]1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O 653899290 NOUNNUKHTXRANT-OAHLLOKOSA-N 320.370 2.648 0 1 DFAF CN(C)C(=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987180 AWWFIKSNYFRJLA-UHFFFAOYSA-N 318.332 2.854 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](CCn1cccn1)CC2=O 587475953 NUDACARAQSRSAL-GFCCVEGCSA-N 300.358 2.965 0 1 DFAF CCOC(=O)c1c(N)sc2c1[C@H](C(=O)OCC)CCCC2 5835913 CASKERIJAHTMCZ-SECBINFHSA-N 311.403 2.880 0 1 DFAF COc1cccc([C@@H]2NC(=O)N=C3c4ccccc4C(=O)[C@@H]32)c1 169726009 BNJTWXZNCKSAJY-CABCVRRESA-N 306.321 2.761 0 1 DFAF O=c1[nH]nc(Cc2ccc(CN3CCCC3)cc2)c2c1CCCC2 167948383 VMWQBHYDNAFWKV-UHFFFAOYSA-N 323.440 2.835 0 1 DFAF C[C@@](O)(C(=O)N1CCC(Cc2ccccc2)CC1)C(F)(F)F 13803998 PRRDZNDKWXWTAQ-OAHLLOKOSA-N 315.335 2.781 0 1 DFAF NC(=O)N(O)C[C@H]1COc2ccc(Oc3ccccc3)cc2C1 13833895 VYHCNJDGKCKCIJ-LBPRGKRZSA-N 314.341 2.800 0 1 DFAF COc1ccc([C@@H](CN2CCOCC2)C2(O)CCCCC2)cc1 26733982 ITBUJYMQUWPXTP-GOSISDBHSA-N 319.445 2.806 0 1 DFAF Cc1nnc2n1-c1ccc(Cl)cc1C(N1CCCC1)=NC2 27989258 SNWLEWJMRYGHDB-UHFFFAOYSA-N 301.781 2.585 0 1 DFAF Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1 58632008 XVURFLCQTYKQLW-LBPRGKRZSA-N 306.369 2.776 0 1 DFAF in-vitro COC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccccc12 72175445 HJRAEBNKNHLKBC-UHFFFAOYSA-N 310.309 2.520 0 1 DFAF Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1 82149613 SZQLJRUPQGEKLC-UHFFFAOYSA-N 312.300 2.869 0 1 DFAF Oc1ccc2[nH]cc(CCN3CCN(C4CCCC4)CC3)c2c1 169339891 DTQCSOWEVCETPW-UHFFFAOYSA-N 313.445 2.976 0 1 DFAF O=C(C[C@@H](O)CCc1ccccc1)OCCc1ccc(O)cc1 238774131 FZXNISVITUGBSI-SFHVURJKSA-N 314.381 2.862 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 261170023 SSQDVMAIIMMISV-RVMFGHATSA-N 309.409 2.994 0 1 DFAF Cc1ccn2c(CN3CCOCC3)c(-c3ccccc3)nc2n1 473089176 QXMVTOHXQYCYFD-UHFFFAOYSA-N 308.385 2.537 0 1 DFAF CC(=O)N1CCCn2nc(CN3CCCc4ccccc43)cc21 473149150 IBVLOHGCFXMGRU-UHFFFAOYSA-N 310.401 2.593 0 1 DFAF CCO[C@H](C)c1nc(C)c(-c2nc3c(O)ncnc3[nH]2)s1 587014046 GQXXRXHBIDCNIQ-SSDOTTSWSA-N 305.363 2.588 0 1 DFAF Nc1ccc2oc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc2c1 587252658 HXCVYRJEHHNAOL-UHFFFAOYSA-N 320.308 2.889 0 1 DFAF CC(=O)c1c(-c2ccncc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650877 GODSZTQJIIQFQY-UHFFFAOYSA-N 314.366 2.836 0 1 DFAF Oc1ccc(-c2nc(-c3ccc(O[C@H]4CCNC4)cc3)no2)cc1 1857581218 ZUGCQYBBIRGOJC-INIZCTEOSA-N 323.352 2.850 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H](O)CC[C@H]12 2356381177 CEMLAYQDMWFPDU-KJORRYHKSA-N 306.446 2.930 0 1 DFAF C[C@@H]1CC[C@H](C(C)(C)O)[C@@H]2C=C(OC(=O)CC(=O)O)CC[C@@H]12 2356410892 DYNVPUGYSVTPLO-CABNGKKXSA-N 310.390 2.731 0 1 DFAF CC(C)Oc1ccccc1[C@@]1(c2ccccc2)NC(=O)NC1=O 847287 XKRCKLOAAYRZJQ-GOSISDBHSA-N 310.353 2.557 0 3 DFAF O=C1NC2(CCN(CCc3ccccc3)CC2)Oc2ccccc21 1640495 LISGHDLHSHXDSN-UHFFFAOYSA-N 322.408 2.844 0 1 DFAF CC(=O)NC(=O)/C(=C(/C)NCc1ccccc1)c1ccccc1 104655104 APNJMYXGQHBCLH-JXAWBTAJSA-N 308.381 2.870 0 1 DFAF O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCCC1 28137774 QVXWMPGNFZRYNE-UHFFFAOYSA-N 316.386 2.919 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 61926650 HLQYTKUIIJTNHH-IZMWRCDUSA-N 306.446 2.930 0 3 DFAF O=C1CS[C@@H](c2c(F)cccc2F)N1C1[C@@H](F)C[C@H]1F 42878743 QRUVBRLEOHZXEJ-YKHHBYBVSA-N 305.296 2.987 0 1 DFAF CN1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 42879028 VEVHKVZYZSBOLK-QGZVFWFLSA-N 308.381 2.696 0 1 DFAF COCCn1c(C2CC2)nc2c(NCc3ccccc3)ncnc21 82178695 YPXUCXPTBJRKGX-UHFFFAOYSA-N 323.400 2.962 0 1 DFAF Cc1ncsc1CN1C[C@H](OCC(C)C)[C@H]2OCCC[C@H]21 96040927 YONOJODENWGVKT-YCPHGPKFSA-N 310.463 2.856 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CCC2=O 253672995 BPQAKCJOAQKQNS-QOFVRUKASA-N 304.430 2.850 0 3 DFAF c1ccc(CO[C@H]2CO[C@]3(CCN(Cc4ccoc4)C3)C2)nc1 299843613 UYKDHLWJTBOYFC-QZTJIDSGSA-N 314.385 2.625 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1[C@H]2COC[C@H]21 587610186 PLEXERRVHVGQCU-RYYWJVPSSA-N 324.332 2.615 0 1 DFAF FC(F)(F)Oc1ccc2c(-c3nc4cnncc4[nH]3)n[nH]c2c1 587126733 FYBMCZOLNPYRHF-UHFFFAOYSA-N 320.234 2.795 0 1 DFAF COc1ccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1OC 587926217 LBGAQYWSHIKZKX-UHFFFAOYSA-N 324.340 2.753 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(Cl)nc1)[C@@H](C2)C3=O 587423847 ZZVZBKRTMCIHFW-HZMBPMFUSA-N 302.717 2.627 0 1 DFAF O=C(O)COCc1nc2cc(Br)cc(Cl)c2[nH]1 587563626 VULBYIHDOVNAPY-UHFFFAOYSA-N 319.542 2.580 0 1 DFAF COc1cncc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963604939 GAXCCKSSLHEHBZ-BBATYDOGSA-N 314.385 2.731 0 1 DFAF Cc1cc2c(cc1O)[C@](C)(CCOCC(C)C)N[C@H](C(=O)O)C2 963487822 DQJUKVWYIWEJMA-YJBOKZPZSA-N 321.417 2.577 0 1 DFAF CC1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1 5135407 LZQPMNSYXIVHPT-UHFFFAOYSA-N 310.397 2.978 0 1 DFAF COc1ccc(-c2cnnc(NC[C@H]3CCCCO3)n2)cc1 12303542 JVUABYRVDIJCQS-CQSZACIVSA-N 300.362 2.528 0 1 DFAF C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCCC(=O)O 14448525 KRTAGCAAGRLSRQ-GCTGDKDVSA-N 324.417 2.750 0 1 DFAF CC(=O)c1cccc(-c2cnc3cnc(-c4cnn(C)c4)cn23)c1 1857576049 VKLGMRXZTFFRAI-UHFFFAOYSA-N 317.352 2.999 0 1 DFAF Cc1cc(C)c(N(C)C(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@H]2[C@@H]4C3)c(C)c1 6780066 RHTWWLZOZQNYFL-NPJQDHAYSA-N 313.397 2.772 0 1 DFAF Cc1ccccc1Cn1ccn(CCc2ccccc2)c(=O)c1=O 6816540 NCNPIKRVCSCRMC-UHFFFAOYSA-N 320.392 2.609 0 1 DFAF COc1ccc(C(=O)N[C@H]2CCCC[C@@]23CCCN3C)cc1 28257452 GIUMYFRPOGFCAY-FUHWJXTLSA-N 302.418 2.832 0 1 DFAF CN1C[C@@H](F)[C@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356302259 PYCVCJZIBWPBQB-BXKDBHETSA-N 317.286 2.750 0 1 DFAF O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)C1CC1 64274851 BWVLLQOIECMNSP-KRWDZBQOSA-N 322.474 2.686 0 1 DFAF COC(=O)CCCCCCc1ccc(OCCOCCO)cc1 2356854722 RRPVDZMCSBPRCV-UHFFFAOYSA-N 324.417 2.740 0 1 DFAF CC(C)[C@H](C(=O)NC1=NC(=O)CS1)c1ccc(Cl)cc1 45352098 CKPQCSHEGWVPOJ-LBPRGKRZSA-N 310.806 2.825 0 1 DFAF CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1 40893579 NQPUPFJUBUYHBO-ZANVPECISA-N 300.324 2.921 0 1 DFAF CC(=O)n1cc(-c2ccc3c(O)nc(O)nc3n2)c2ccccc21 587557011 FCDFAJVEXBGMAU-UHFFFAOYSA-N 320.308 2.718 0 1 DFAF Cc1cc(Br)cc2nc(C3(O)CCOCC3)[nH]c12 586913508 MFQFSRKBCNJVCI-UHFFFAOYSA-N 311.179 2.632 0 1 DFAF CNC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587431857 IECMAXPSIWUASN-RDTXWAMCSA-N 323.348 2.544 0 1 DFAF COc1cncc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c12 587163520 LOHDOWPICVCARL-HNNXBMFYSA-N 300.337 2.757 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=COc3ccc(N)cc31)O2 587392175 XRZHVUGQRSCXLM-SFHVURJKSA-N 308.337 2.926 0 1 DFAF CC(=O)c1c(-c2ccccn2)[nH]c2ccc(S(C)(=O)=O)cc12 587651613 XAPIGOAGILYZGG-UHFFFAOYSA-N 314.366 2.836 0 1 DFAF COC(=O)[C@@]1(C2CCSCC2)NCCc2cc(C)c(F)cc21 962088096 CKJVPOBWSPDVHT-KRWDZBQOSA-N 323.433 2.791 0 1 DFAF C/C=C\[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCCC1 5954586 AAGWGNWTWBWIPB-DDVVIYJVSA-N 307.434 2.511 0 1 DFAF CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Cl)c1 13441273 FWCWLBJSNMKVQW-UHFFFAOYSA-N 321.764 2.848 0 1 DFAF CCn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc21 13451697 HQSDGCAZUNCTGQ-IBGZPJMESA-N 309.413 2.902 0 1 DFAF CCc1ccc(/C=C(\CSc2nncn2C)C(=O)OC)cc1 169308082 RDBJFWNJSJWZPE-NTEUORMPSA-N 317.414 2.726 0 1 DFAF CC1=CC(=O)N(Nc2nc(C3CC3)nc3sc(C)cc23)C1=O 1857628441 KVWHLDOQEBQYDL-UHFFFAOYSA-N 314.370 2.519 0 1 DFAF C[C@H](Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCCO 1635026 VIVQJKYJHQTTAY-AWEZNQCLSA-N 321.417 2.522 0 1 DFAF COC(=O)N[C@H](c1cccc(F)c1)[C@]1(C(C)=O)CCCC1=O 7992378 PGQIJTIFUFRYIX-ZBFHGGJFSA-N 307.321 2.551 0 1 DFAF COc1cccc(-n2ccnc(NCc3cccs3)c2=O)c1 21536945 HWRSIVLLZGVGCR-UHFFFAOYSA-N 313.382 2.915 0 1 DFAF CCCN(CC(C)C)[C@@H]1COc2cccc(C(=O)NC)c2C1 26726851 YSLFMSHDAKOHLB-AWEZNQCLSA-N 304.434 2.718 0 1 DFAF C(CCNCc1nnn[nH]1)=C(c1ccccc1)c1ccccc1 73164105 LDBVSZYAMDERIA-UHFFFAOYSA-N 305.385 2.811 0 1 DFAF O=C(N1CCNCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 366408728 RBFKBKRLLHPLHG-AGXSTUJCSA-N 324.468 2.956 0 1 DFAF O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2s1 85800885 GGXDALSBKOYXPF-UHFFFAOYSA-N 324.358 2.530 0 1 DFAF Cc1ccnc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)c1 223508248 RCSZRAZYODBLQN-ZDUSSCGKSA-N 318.760 2.989 0 1 DFAF C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccncc1 95578956 POZKCHPKBAHXQZ-LLVKDONJSA-N 310.309 2.594 0 1 DFAF COc1cc2c(=O)cc(-c3ccc(O)cc3)oc2c(O)c1OC 238754060 GFWSCNJQKANZQN-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF CC(=O)OC/C(C)=C/Cc1c(O)cc(O)c(C(=O)C(C)C)c1O 95913715 WHQQRQUYKZUAEE-BJMVGYQFSA-N 322.357 2.694 0 1 DFAF biogenic,in-vitro O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cncnc1 587587875 QIJZNUUKRUGKDB-CRAIPNDOSA-N 320.304 2.885 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc[nH]2)N1 587796031 ZLTPQJJUXSKSBX-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF COc1ccc(OC)c(-c2nc3ccc(O)cc3[nH]2)c1OC 587927879 VRJZWQHNRILRIG-UHFFFAOYSA-N 300.314 2.961 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(Cl)cnn1C)[C@@H](C2)C3=O 587419279 KSDYVRCOUFXJAS-VFZGTOFNSA-N 304.733 2.571 0 1 DFAF Cc1cc(Br)cc2nc(/C=C\S(C)(=O)=O)[nH]c12 586923768 UYLIBDOHRIDERE-ARJAWSKDSA-N 315.192 2.649 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3ccnc(Cl)c3[nH]2)cc1 587961137 JMXRJWFCMOXXRW-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC3(C[C@@H]1C)OCCO3)O2 587409803 UJZIDQFUDUXIDR-SJCJKPOMSA-N 317.385 2.844 0 1 DFAF COc1cc2c3c(c1)O[C@H]([C@@H](OC)c1cncs1)[C@@H](C2)C3=O 587451835 KYWOMCAXVTYSRJ-HNHYXYPQSA-N 317.366 2.655 0 1 DFAF COc1cc(F)c([C@]2(C)NCCc3c(C)ccnc32)cc1OC 963064678 BYZDKJXHOSBTPR-SFHVURJKSA-N 316.376 2.956 0 1 DFAF CCCCNc1nc(N)nc2c1CN(Cc1ccccc1)CC2 219149925 HEVLAUPYXVAPMV-UHFFFAOYSA-N 311.433 2.829 0 1 DFAF O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1 146681148 VICDONOMNXVSDL-UHFFFAOYSA-N 313.288 2.684 0 1 DFAF Nc1noc2ccc(-c3cnc4ccc(NC5CC5)nn34)cc12 1772640495 FHAMKHFEMDHUAD-UHFFFAOYSA-N 306.329 2.694 0 1 DFAF CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1 13680752 MZRKHDOZTZOPLD-UHFFFAOYSA-N 304.350 2.686 0 1 DFAF NC(=O)c1nn(-c2cccc(Cl)c2)c2c1ccc1[nH]ncc12 14945812 PUXCYCHNNDMPTI-UHFFFAOYSA-N 311.732 2.654 0 1 DFAF COc1ccc2c(=O)nc(-c3[nH]c4ccccc4c3C=O)[nH]c2c1 200475394 OUCVJJWZUUPISY-UHFFFAOYSA-N 319.320 2.893 0 1 DFAF C[C@H](C(=O)N[C@@H]1COc2ccc(F)cc2[C@@H]1O)c1ccccc1 1857547540 BQSCKAGEIGVVHB-CXMBCZLWSA-N 315.344 2.540 0 1 DFAF Cc1onc(-c2ccccc2F)c1C(=O)N[C@H]1CCCC[C@H]1O 775002 VMQVRXUALYYFPT-UONOGXRCSA-N 318.348 2.822 0 1 DFAF CC(C)(C)CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 101108342 RWUHTAFMFMYAGU-PWSUYJOCSA-N 300.324 2.679 0 1 DFAF COc1ccc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)cc1 59766725 SHSYFAIQGXUITD-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ncc(F)cc1F 117723113 ZKIXFWIQEWZHAY-LLVKDONJSA-N 303.312 2.689 0 1 DFAF C[C@@H]([C@@H](O)c1cccc(O)c1)N(C)CCc1cccc(O)c1 2356535967 MIYFZRQLMPFNSJ-SCLBCKFNSA-N 301.386 2.694 0 1 DFAF O=C(O)c1ccc2nc(CNc3nc4ccccc4[nH]3)[nH]c2c1 66259975 SISWUSTXHFAQOU-UHFFFAOYSA-N 307.313 2.750 0 1 DFAF C[C@H](CO)[C@H]1CC(=O)[C@]23[C@@H]4C=C(CO)CC[C@@H]4[C@@]2(C)CC[C@]13C 1911574821 WVISPAPYWRUURB-RKOCXBKQSA-N 318.457 2.955 0 1 DFAF CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1 1911576560 MBNDMTBONUNJAQ-GJZGRUSLSA-N 302.418 2.756 0 1 DFAF CN1CCN(C[C@@H](c2ccccc2F)C2(O)CCCCC2)CC1 40895300 BOSNDUJYWJDQRC-KRWDZBQOSA-N 320.452 2.852 0 1 DFAF O=C(Nc1cc2ccc(O[C@@H]3CCC[C@H]3O)cc2cn1)C1CC1 144305806 FSLNTPWBGLDJGV-HZPDHXFCSA-N 312.369 2.876 0 1 DFAF CC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C 95588019 VUYLBQKFSMHJLC-SZMVJDQQSA-N 310.434 2.823 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586906845 FJGJEJOBVHYNGC-LURJTMIESA-N 310.256 2.694 0 1 DFAF Nc1c(F)cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1F 587134449 GHFPITBAZNNZGC-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2csc(-c3cnco3)n2)cc1 587924273 PLINFIVUTZLASD-UHFFFAOYSA-N 321.383 2.837 0 1 DFAF Cc1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586960318 AYCWFNASQNRTRY-QMMMGPOBSA-N 301.375 2.802 0 1 DFAF COc1cc(F)c(F)cc1[C@@H]1NCCc2c(C(=O)O)cccc21 963151163 RQJGPIAWBGWTAX-MRXNPFEDSA-N 319.307 2.907 0 1 DFAF CN1CCN(c2ccc3nc(O)nc(-c4ccccc4)c3c2)CC1 1772635627 KHMSZZWAWFNUSX-UHFFFAOYSA-N 320.396 2.754 0 1 DFAF O=C(Cn1cc2c(n1)CCCCC2)NCc1ccc(F)cc1 5148751 MBPJHUWAALGRAZ-UHFFFAOYSA-N 301.365 2.608 0 1 DFAF CC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O 12474280 KWEWFGGCALSKFA-INIZCTEOSA-N 304.434 2.644 0 3 DFAF CCCCCc1cc(NS(=O)(=O)c2ccc(N)cc2)on1 13734231 UTXRMBWNFAVFAU-UHFFFAOYSA-N 309.391 2.790 0 1 DFAF O=C(O)[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1C(=O)NCCc1cccc(Cl)c1 169694024 LBSALAHKZWDRNS-QHSBEEBCSA-N 321.804 2.746 0 1 DFAF O[C@@H]1c2ccccc2CC[C@H](NCCCc2ccccc2)[C@H]1O 1857535766 JUAZZRRYMHLYAE-XUVXKRRUSA-N 311.425 2.618 0 1 DFAF Clc1ccc(Cn2cc(Cn3ccc4cncnc43)nn2)cc1 1857598986 VFVHGUGUNGUCGM-UHFFFAOYSA-N 324.775 2.773 0 1 DFAF NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O 26567681 SPDAMHBPHFBPIR-IAGOWNOFSA-N 311.381 2.664 0 1 DFAF Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1 29127965 MYDIPHROYRTYRS-UHFFFAOYSA-N 319.368 2.923 0 1 DFAF COc1ccc(-c2nc(C)sc2C(=O)N(C)OC)cc1OC 103168595 FVCJCZSTWVSIQE-UHFFFAOYSA-N 322.386 2.769 0 1 DFAF CN(C)CCN1C(=O)c2cccc3c2c(cc2occc23)C1=O 29206928 QMLSLZGGJMXAQJ-UHFFFAOYSA-N 308.337 2.744 0 1 DFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccncc3)cc21 26574580 JGWGMJIVLLDIFJ-UHFFFAOYSA-N 312.300 2.921 0 1 DFAF O=[S@](Cc1ccccc1)c1nnc(-c2ccccc2O)o1 26649754 DFOUNOORNKGXKD-NRFANRHFSA-N 300.339 2.750 0 1 DFAF CC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1 218071544 DIQJJEOAZURXOK-LLVKDONJSA-N 303.233 2.886 0 1 DFAF O=C(O)c1ccccc1-n1ncc2ccc(Cl)cc2c1=O 587652903 NMAIRPGPJDQTNY-UHFFFAOYSA-N 300.701 2.737 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(O)c1N)[C@@H](C2)C3=O 587427408 CPUWNCFWBIBPBI-SGTLLEGYSA-N 311.337 2.646 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2c(C)cnc(Cl)c2[nH]1 587194342 DGRQMWLCCISHBD-UHFFFAOYSA-N 302.769 2.751 0 1 DFAF Cc1cc(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1O 587938471 YKRRCOMKUMIXJO-UHFFFAOYSA-N 310.309 2.957 0 1 DFAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962908045 TUZHIRYTCIPIFM-BBRMVZONSA-N 319.307 2.662 0 1 DFAF COc1ccc2c(c1)[C@@](C)(O)C1=NCCc3cc4c(c-2c31)OCO4 15265655 BDRSEFMGQQQJAL-LJQANCHMSA-N 323.348 2.657 0 1 DFAF biogenic O=C(N1CCCCC1)C1(S(=O)(=O)c2ccccc2)CC=CC1 15934984 WKSMRDLUALYXRS-UHFFFAOYSA-N 319.426 2.562 0 3 DFAF CCCc1nc2c(cnn2-c2ccccc2)c2nnc(S)n12 1857560416 HILKPCGGLQPFLR-UHFFFAOYSA-N 310.386 2.704 0 1 DFAF CCC(=O)Nc1cc(C)c(NC(=O)c2ccccc2OC)cn1 1358278 ODFZQDINVLSBSG-UHFFFAOYSA-N 313.357 2.999 0 3 DFAF Cc1noc(C)c1-c1ccc2ncnc(N3CCOCC3)c2c1 4265792 OPMLBGYWSYWDDN-UHFFFAOYSA-N 310.357 2.738 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@H]2CC[C@@H]1N(C)C2 29555303 FHXPPFXANSSYNK-ZDBHGNHJSA-N 324.808 2.570 0 1 DFAF COc1ccc(-c2cn(-c3ccc(OC)cc3OC)nn2)cc1 28567780 JHHCEFYIVVHNBJ-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF O=C1NC(=O)[C@H](Cc2ccc(OC[C@H]3CCCCO3)cc2)S1 26506454 PNXBPHZGQDYIDP-KGLIPLIRSA-N 321.398 2.529 0 1 DFAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1cccc2c1CCCC2 61909004 BDGQFDDWONUDBN-GOSISDBHSA-N 300.402 2.905 0 3 DFAF Fc1ccc2nc(CO[C@@H]3CN(CC4CC4)C[C@H]3F)[nH]c2c1 2356300050 SOIPNELJCUYZGI-IUODEOHRSA-N 307.344 2.651 0 1 DFAF CCCNC(=O)Nc1ccc2c(=O)oc(NC(C)C)nc2c1 27525725 HYGSJZQTBGQOCB-UHFFFAOYSA-N 304.350 2.540 0 1 DFAF COc1ccc2c(c1)C(=O)N(C)C(=Cc1ccccc1)C(=O)N2 2356837931 LONNBQOJYCFAQR-UHFFFAOYSA-N 308.337 2.760 0 1 DFAF CS(=O)(=O)c1ccc(/C(=C\c2ccccc2)C(=O)O)cc1 66077197 NEMYGZVTKXQVPT-RVDMUPIBSA-N 302.351 2.715 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12 70455074 ZRFNHBGRLCSQDP-HEJKIZRWSA-N 316.397 2.561 0 1 DFAF biogenic,in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)(C(=O)O)O2 587409849 WYUKPACYJHGEGK-GOSISDBHSA-N 311.337 2.609 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587432113 NGMHBVUPYRZGDE-SCLBCKFNSA-N 312.369 2.708 0 1 DFAF CCc1cc(O)nc(SCc2nc3cc(Cl)ncc3[nH]2)n1 586967002 RADUCVNPOQBHMQ-UHFFFAOYSA-N 321.793 2.962 0 1 DFAF C[C@]1(c2cnc[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590247 SAPCDKYTASJQPZ-MAUKXSAKSA-N 322.320 2.992 0 1 DFAF N[C@@H](Cc1nc2c(Cl)ncnc2[nH]1)c1ccccc1Cl 587055460 CRFLWYKZDFKKIB-VIFPVBQESA-N 308.172 2.902 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc([C@H](C)O)s1)[C@@H](C2)C3=O 587448767 CFQWODCHNRIBPH-BMMGVPDUSA-N 317.366 2.694 0 1 DFAF CC(=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815923 RJDNVTXHHNACCJ-CPFSXVBKSA-N 300.171 2.927 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(C1(C(=O)O)CC1)CC2=O 587491467 WDCAIEBVLXLHCK-MRXNPFEDSA-N 304.342 2.933 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccnc(Cl)c2[nH]1 587094729 ULULUDXZMWEAFC-YFKPBYRVSA-N 306.675 2.741 0 1 DFAF Oc1ccc(C2(c3nc4cc(F)cnc4[nH]3)CCOCC2)cc1 586912098 DFPCCDYHZOCHPJ-UHFFFAOYSA-N 313.332 2.899 0 1 DFAF COc1cncc(CC[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587393908 BOJKKAWAFLSDCH-CYBMUJFWSA-N 312.369 2.947 0 1 DFAF Fc1cccc2c1[C@H](c1cnc3cnccn13)N1CCC[C@@H]1C2 963098049 FWYWBNOWPQBTLN-ACJLOTCBSA-N 308.360 2.978 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@H]3c1c(N)ccnc1F 963049858 BFGDMHYCHXSGFE-QGZVFWFLSA-N 324.359 2.595 0 1 DFAF CCOC(=O)[C@@]1(CC)NCCc2cnc3c(OC)cccc3c21 963061226 AITCOAIQXLFGLQ-SFHVURJKSA-N 314.385 2.558 0 1 DFAF CCCn1c(=O)c2[nH]c(C(CC)CC)nc2n(CCC)c1=O 12405326 SBXBADFTDZTYIK-UHFFFAOYSA-N 306.410 2.610 0 1 DFAF O=C1Cc2ccc(O)c(c2)-c2cc(ccc2O)CCC[C@H]2O[C@@H]12 13311648 YYUXZTCLYHHDNI-MOPGFXCFSA-N 310.349 2.980 0 1 DFAF biogenic NCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O 13535953 UCCQAENGEYATHZ-UHFFFAOYSA-N 311.316 2.877 0 1 DFAF CN(C)CCCN1C(=O)Nc2ccccc2[C@H]1c1ccccn1 13553547 UNPVLSPXRNLLHD-KRWDZBQOSA-N 310.401 2.970 0 1 DFAF COC[C@H](C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21 1857573898 JLGWWAJMQXRLCM-ZDUSSCGKSA-N 311.385 2.918 0 1 DFAF CCOC(=O)CNCCOc1ccc(Cc2ccccc2)cc1 13475280 IGKMWCUKXBAYHR-UHFFFAOYSA-N 313.397 2.809 0 1 DFAF CCOC(=O)c1c(-c2ccccc2)n(O)c2ccccc2[n+]1=O 377815061 QOXPCGCWRDPAFW-UHFFFAOYSA-N 311.317 2.637 0 1 DFAF COC(=O)NC1=N[C@@H](c2ccccc2)CN1Cc1ccccc1 27708998 GLQNZAFQJSUQNI-MRXNPFEDSA-N 309.369 2.956 0 1 DFAF OC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28817764 IAIGLOJAJUEYBG-UHFFFAOYSA-N 301.051 2.569 0 1 DFAF COc1c(OC(C)=O)c2c(c3oc(=O)ccc13)C(C)(C)[C@H](C)O2 2356674555 MRCNHKDHJOLFDP-QMMMGPOBSA-N 318.325 2.785 0 1 DFAF COc1cc(C)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1[C@H]2O 13386746 XLQCTJILGLSGOE-HNNXBMFYSA-N 320.728 2.694 0 1 DFAF biogenic Oc1nc(O)c2ccc(-c3nc(C(F)(F)F)cs3)nc2n1 587368156 JJTGQDXYHXARDS-UHFFFAOYSA-N 314.248 2.578 0 1 DFAF COc1cc(C)ccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587925963 UQIAWJVKFPEWLY-UHFFFAOYSA-N 318.354 2.794 0 1 DFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CO 587863886 CXCQVLURJQZECJ-UHFFFAOYSA-N 314.263 2.600 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C(=O)O)C[C@H]1C)O2 587405670 YAFUFWOWRKUCSF-RLFDGXBXSA-N 303.358 2.802 0 1 DFAF Cc1cnc2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587042919 NNJYXEBXCFNTJQ-NSHDSACASA-N 304.419 2.886 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587025735 PNXMQGWAWGTROO-AWEZNQCLSA-N 313.361 2.997 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc12 587162013 GMJGXFKDFDCXHA-DTWKUNHWSA-N 302.334 2.757 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587125721 ULUQNLXGJRABOC-RNHFCUEFSA-N 312.217 2.970 0 1 DFAF CC(C)/C=C/CN1CCC2(CC[C@@H](CNC(=O)C(C)C)O2)CC1 12155155 CZBVFEHTOBTSRQ-RTRPANQVSA-N 322.493 2.984 0 1 DFAF COc1ccnc(NC2CCN(C(=O)c3ccccc3)CC2)c1 13580411 ULYAVZFGXSQWBB-UHFFFAOYSA-N 311.385 2.807 0 1 DFAF Cn1cccc1C(=O)[C@@H](c1ccccc1)N1CCSCC1 13645923 XKTIMFPAATVVSC-MRXNPFEDSA-N 300.427 2.998 0 1 DFAF CC[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1 203475532 CTSZCSOFNWPUBW-SJORKVTESA-N 324.428 2.961 0 3 DFAF Nc1c2c(nc3c1[C@@H](c1ccccc1)NC(=S)N3)CCCC2 1857629026 PLNLVEUSTUDWFQ-OAHLLOKOSA-N 310.426 2.932 0 1 DFAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)NC(C)C)cc1 2356595577 MMCHSBKKHCOALX-SNVBAGLBSA-N 304.346 2.542 0 1 DFAF CC(C)Oc1nc(N)nc2ncc(-c3ccc(F)c(F)c3)nc12 34416922 XWIQECFOAXDPCF-UHFFFAOYSA-N 317.299 2.734 0 1 DFAF COc1cc(OC)c2c(-c3ccc(OC)nc3)cc(=O)oc2c1 38316933 MOYIIGORIMBLBE-UHFFFAOYSA-N 313.309 2.881 0 1 DFAF COc1ccc(CCNC(=O)CCCCC(C)=O)cc1OC 84669432 KYPCLZIPFODIJC-UHFFFAOYSA-N 307.390 2.512 0 1 DFAF CC(C)(O)[C@H](O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12 238788240 DMPQDPLOVMIJQU-OAHLLOKOSA-N 313.353 2.514 0 1 DFAF C[C@H]1O[C@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]21 238761412 RXNUWTKSTOHKNN-PFCVXKDWSA-N 312.413 2.830 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4c(N)cccc41)[C@@H](C2)C3=O 587434066 QHIQKULEDIMLPY-IFXJQAMLSA-N 307.349 2.867 0 1 DFAF Oc1ncnc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12 587120165 ALBGDQMXKBPQIK-UHFFFAOYSA-N 320.234 2.621 0 1 DFAF NC(=O)c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587062483 TZAMUPXEYHBRQS-UHFFFAOYSA-N 300.749 2.927 0 1 DFAF COc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cn1 587178068 OLGSTRVLXDDCJY-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccnc(N)c2[nH]1 587927079 NVTPNOASCWAUSZ-LLVKDONJSA-N 312.373 3.099 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H]([C@@H]3CCOC(C)(C)C3)c3cccc1c32 963030587 NXKSOZGYXIPKRC-VFVRVIDISA-N 314.429 2.986 0 1 DFAF C/C=C/OC(=O)N[C@H](c1ccccc1)[C@]1(C(C)=O)CCOC1=O 7992499 UHRZWGDCPVQLDX-OKLRMFETSA-N 317.341 2.510 0 1 DFAF CCC(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1 13480083 ZHPCIDFYPMOPEF-CYBMUJFWSA-N 302.326 2.828 0 1 DFAF biogenic CCCn1c2c(ccc1=O)[C@H](NCCc1ccccn1)CCC2 13743267 KJHFOYUJVRLXEH-QGZVFWFLSA-N 311.429 2.863 0 1 DFAF NC[C@@H](CC(=O)O)c1ccc(OCc2ccc(F)cc2)cc1 27848237 YVJWWIMIDUEUGO-CQSZACIVSA-N 303.333 2.922 0 1 DFAF O[C@](c1ccc(Br)cc1)(c1cncnc1)C1CC1 28768933 SGXIWKLQNYDIKD-CQSZACIVSA-N 305.175 2.885 0 1 DFAF COc1ccc(Oc2cc(NC[C@H]3CCCO3)ncn2)cc1 82067813 OUEFXDWUDPHNRC-CQSZACIVSA-N 301.346 2.868 0 1 DFAF C[C@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 169698775 OMGSNJPCQBNRPB-RZLSGREXSA-N 307.438 2.863 0 1 DFAF Cc1cc(N2C(=O)[C@@H]3CCCN3[C@@H]2c2ccccc2F)no1 227346027 FMGVPZGEWRKBBS-ZFWWWQNUSA-N 301.321 2.632 0 1 DFAF C[C@@H]1CC=CCCC=C[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 253632469 DRIZFYXNZQASTN-OCCSQVGLSA-N 318.369 2.843 0 1 DFAF COc1ccc(CCc2nc3ccccc3c3nc(N)nn23)cc1 299836714 HQMVFIYPCUJEMP-UHFFFAOYSA-N 319.368 2.654 0 1 DFAF N[C@@H](c1ccsc1)c1nc2ccnc(Br)c2[nH]1 587025277 KHAQCCGTNKAHEG-QMMMGPOBSA-N 309.192 2.830 0 1 DFAF NC(=O)Nc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587242089 MPLVSRFWFGECIB-UHFFFAOYSA-N 305.700 2.908 0 1 DFAF COC(=O)c1coc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587404471 QTJWYKXUKXVOOQ-KRWDZBQOSA-N 315.325 2.837 0 1 DFAF CC[C@]1([C@H](C)CN(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428863 LUPGQJXUKYFHPF-YRILPIOLSA-N 303.402 2.789 0 1 DFAF CO[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587599500 GHFSHGUFLUIYOP-RVKKMQEKSA-N 312.321 2.901 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCCO1 587614024 BGKOAKHSZZKWKL-RVKKMQEKSA-N 312.321 2.901 0 1 DFAF Cc1[nH]c2c(C(=O)O)cccc2c1-n1cnc2ccccc2c1=O 587637996 BTJJHNVHEBVNQF-UHFFFAOYSA-N 319.320 2.874 0 1 DFAF C[C@H](O)Cn1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655676 FABLAZBAERGCPI-JTQLQIEISA-N 316.307 2.723 0 1 DFAF COC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655685 FNLSQLQKROKQAK-UHFFFAOYSA-N 316.263 2.956 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1nccc(OC)n1 587871914 PTISCAUMGJYMDQ-UHFFFAOYSA-N 314.320 2.876 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccn(C(F)F)n1 963629191 AQJCJZPFAPJGGK-BJOHPYRUSA-N 323.343 2.919 0 1 DFAF C[C@](O)(c1cccc(F)c1)c1nc(-c2cncnc2)cs1 61927487 RZQQLXQRHNCZGA-HNNXBMFYSA-N 301.346 2.995 0 3 DFAF COc1cccc(-c2cc(C(C)=O)c3n(c2=O)CCC3)c1OC 203461030 YCGHTPUQMUBILM-UHFFFAOYSA-N 313.353 2.681 0 3 DFAF c1ccc(-c2nnn(-c3ccc(Oc4cccnc4)cc3)n2)nc1 28456593 NWMNEKFPSYTSOT-UHFFFAOYSA-N 316.324 2.912 0 1 DFAF Cc1cc(F)cc(-c2cc(C(=O)NCc3ccccn3)[nH]n2)c1 61926433 VCZJJBNEPVHNGA-UHFFFAOYSA-N 310.332 2.849 0 3 DFAF COc1cc(-c2coc3cc(O)cc(OC)c3c2=O)ccc1O 14759144 ASPJBCKZFZMJSY-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic O=C(c1cnc(N2CCCC2)nc1-c1ccccc1)N1CCCC1 82133052 IAMUGNKOPDJXLC-UHFFFAOYSA-N 322.412 2.980 0 1 DFAF COC(=O)c1c(C(C)(C)C)[n+](=O)c2ccc(Cl)cc2n1O 377768145 VJAFUMVAZHIHPC-UHFFFAOYSA-N 311.745 2.531 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)c(C)nn3C)O2 587392689 VTGQBESDUCBJPW-MRXNPFEDSA-N 322.368 2.874 0 1 DFAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2c(O)nc(N)nc2[nH]1 587067924 VBMBHILWQMCGTE-SSDOTTSWSA-N 319.752 2.743 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN(C)C)N1 587741144 LYCINZKKJDNTGZ-XPTSAGLGSA-N 315.230 2.899 0 1 DFAF COc1ccc(C=O)c(-c2nc3ncnc(Cl)c3[nH]2)c1OC 587787598 WELAFNUQWZKBEC-UHFFFAOYSA-N 318.720 2.503 0 1 DFAF CC(C)[C@@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827702 PXMTVZNYBGZCJG-LKFCYVNXSA-N 316.214 2.966 0 1 DFAF Cc1cc(C(=O)O)cc([C@@H]2NCCc3c2c(C(C)C)nn3C)c1 962917854 GTYGOVQVEVETSM-KRWDZBQOSA-N 313.401 2.785 0 1 DFAF COc1cc2c(cc1OC1CCCC1)CN1C(=O)OC[C@H]1C2 1772580411 FVPPHZRDQITENZ-CYBMUJFWSA-N 303.358 2.894 0 1 DFAF COC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1 13778323 NQCQKRSMDNIJTR-CHWSQXEVSA-N 312.207 2.848 0 1 DFAF O[C@@H](CNCCOc1ccccc1)COc1ccccc1Cl 169325898 DTGQJUYWQCXVCB-AWEZNQCLSA-N 321.804 2.748 0 1 DFAF O=C(O)Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21 169342603 AUWOGGZUBMUZLD-ZHACJKMWSA-N 306.321 2.652 0 1 DFAF CC(C)(C)n1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N 1857539199 PDZAPYOZOLWESW-UHFFFAOYSA-N 315.402 2.596 0 1 DFAF CSC=CC(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356440985 ZJGBZGLZDFRJRA-HNNXBMFYSA-N 316.426 2.641 0 1 DFAF CN(C)CCn1ccc2ccc(C3(O)CCSCC3)cc21 3819474 WZAJUYTXYOUREN-UHFFFAOYSA-N 304.459 2.918 0 1 DFAF C/C(=C\CC[C@@]1(CO)[C@H]2CC[C@@H](C)[C@H]3CC=C(CO)[C@@H]1[C@@H]23)CO 59779381 XWUIGIQNNFPWFK-OERXVKALSA-N 320.473 2.915 0 1 DFAF Cc1cccc(NN2C=N[C@H](C)[C@@H]2c2cccc(C(N)=O)c2)c1 29333967 ZEQTZFCIBIZDGY-CXAGYDPISA-N 308.385 2.895 0 1 DFAF COc1cc([C@H](O)C(=O)c2cccs2)cc(OC)c1OC 101173386 KVSWOHWXBBFOMZ-ZDUSSCGKSA-N 308.355 2.690 0 1 DFAF COc1cc2nc3c(O)n4c(nc-3c2cc1OC)SCCC4 101692298 HABQXOLJMVYJHG-UHFFFAOYSA-N 317.370 2.755 0 1 DFAF c1cncc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4CC3CC3)cc2)c1 100108641 VZJRRPWIPSDEJJ-ACDBMABISA-N 305.425 2.898 0 1 DFAF O=C(O)[C@@H]1C[C@@]23C=CCN4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356491577 LUAUXSOIIMAYIM-UYYRZJCPSA-N 322.408 2.618 0 1 DFAF C[C@]12CCC[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H](O)CC[C@H]12 2356506704 IXECWNGCZFMRBF-YXJGIPBWSA-N 306.446 2.930 0 1 DFAF COc1cccc(-c2nc(CN3C[C@@H](C)O[C@H](C)C3)co2)c1 72184748 VARGKDFNYOMIET-CHWSQXEVSA-N 302.374 2.959 0 1 DFAF COc1ccc2c(c1CCO)O[C@@H](c1ccc(O)cc1O)CC2 82149048 BJVDGVPUXJNXHR-QGZVFWFLSA-N 316.353 2.708 0 1 DFAF O=C(c1ccno1)N1CCCn2nc(COc3ccccc3)cc21 473149189 IWBFTOGNHZBBLC-UHFFFAOYSA-N 324.340 2.501 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4oc(N)nc4c1)[C@@H](C2)C3=O 587433113 NVOQLJDNKMAWKD-GTNSWQLSSA-N 322.320 2.907 0 1 DFAF CC[C@@]1([C@@H]2CCCNC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442505 YLIGDJKNRAYZHU-DFHBCGBQSA-N 301.386 2.591 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccnc1)(c1ncc[nH]1)O2 587397464 WBPIHOSBOHQOKG-GOSISDBHSA-N 320.352 2.604 0 1 DFAF C=CC(=O)Nc1ccc(-c2nc3nc(C(=O)OC)ccc3[nH]2)cc1 587244374 PCZTWRJRRZHBTG-UHFFFAOYSA-N 322.324 2.536 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCc4[nH]c(O)cc41)[C@@H](C2)C3=O 587437683 JEHQFGQYBMIPAE-KPZWWZAWSA-N 311.337 2.708 0 1 DFAF OCCc1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058979 KLIULAOPQLVJKY-HNNXBMFYSA-N 302.761 2.833 0 1 DFAF COc1c(Br)cc([C@@H](N)N=O)cc1Br 957564527 HKFQKBCPEJPQDK-QMMMGPOBSA-N 323.972 2.944 0 1 DFAF O[C@@]1(c2ccc(F)cc2)c2cc(Cl)ccc2C2=NCCN21 13760554 XCKJVWBJOUYYJI-INIZCTEOSA-N 302.736 2.748 0 1 DFAF CCCNc1nc(-c2cnc3[nH]cncc2-3)nc2cnccc12 1857577902 YLKBMNQDDNWYHJ-UHFFFAOYSA-N 305.345 2.737 0 1 DFAF Cc1ccc2c(c1)C(=O)N([C@@H](CC(=O)O)c1cccs1)C2=O 1857745409 IAYJRKAYQQVNJQ-LBPRGKRZSA-N 315.350 2.869 0 1 DFAF COc1ccccc1-c1cncnc1NCc1cnc(C)cn1 4264748 WUQXACHLPNLRCZ-UHFFFAOYSA-N 307.357 2.863 0 1 DFAF Cc1cnc(CNc2ncncc2-c2ccc3c(c2)OCO3)cn1 4265114 PHOXKAQJJHNVSM-UHFFFAOYSA-N 321.340 2.583 0 1 DFAF O=C(O)c1cn(C2CC2)c2cc(N3CCCC3)c(F)cc2c1=O 27525762 MXCRIBMLPDYODH-UHFFFAOYSA-N 316.332 2.774 0 1 DFAF C[C@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(N)=O 40449304 RNJIKXUNSNWFNJ-HYMWGPJDSA-N 318.461 2.609 0 1 DFAF O=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1COc2ncccc21 146693953 SCNRLUJBKSJFAT-CYBMUJFWSA-N 322.286 2.893 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2CC[C@H]1C2 254091784 GCEUBBGDHJJDSY-PCBIJLKTSA-N 316.401 2.959 0 1 DFAF Cc1cc(Nc2nc(N3CCC(C)CC3)nc3c2CCC3)n[nH]1 299863806 LOECYECRRZWIGL-UHFFFAOYSA-N 312.421 2.977 0 1 DFAF Fc1cc(C(F)(F)F)c2[nH]c(C[C@@H]3COCCO3)nc2c1 586909874 JVWOLZAJDZQFRO-MRVPVSSYSA-N 304.243 2.679 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC1(COC1)C2 587607187 GOAWRDPCGSPLGJ-OAHLLOKOSA-N 324.332 2.903 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cccc(C(=O)O)c3[nH]2)c1 587242755 QVNJLMVYIHPKQJ-UHFFFAOYSA-N 309.325 2.810 0 1 DFAF Nc1cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2cc1N 587091831 PGDHLXZLCRGALX-UHFFFAOYSA-N 323.278 2.730 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(O)c(Cl)c1)[C@@H](C2)C3=O 587422738 ZMMCDKBVUIHIBL-ZUZCIYMTSA-N 317.728 2.938 0 1 DFAF CC1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)CN1C 587517908 XAIRQGCSACSGKN-LJQANCHMSA-N 311.381 2.688 0 1 DFAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 587069883 LQSXWAZZADBWKO-QMMMGPOBSA-N 315.764 2.965 0 1 DFAF COc1cc2c3c(c1)OC1([C@H]4[C@H]5C[C@@H]6[C@@H]4[C@@H]4C[C@H]6[C@H]5[C@H]41)[C@@H](C2)C3=O 587448058 YFDPHGGICPVYRJ-ZHNJOKHQSA-N 320.388 2.959 0 1 DFAF Cc1[nH]c2c(C(=O)O)cccc2c1N1C(=O)c2ccccc2C1=O 587637974 BRVYWWNABKFARN-UHFFFAOYSA-N 320.304 2.975 0 1 DFAF O=C1c2cccc3ccn(c23)CCCN1[C@@H]1CN2CCC1CC2 166523648 ZFBWQZNTQCGSCO-QGZVFWFLSA-N 309.413 2.581 0 1 DFAF CCCCON1C(=O)[C@@H]2CCCN2C(=O)/C1=C\c1ccccc1 199490428 LGOIZHOHMKKDEA-XERWBJCMSA-N 314.385 2.592 0 1 DFAF C1=C2CCCN[C@@H]2[C@@]2([C@@H]3CCCCN3)C[C@@H]1[C@@H]1CCCCN1C2 14676549 BVSPPBKONISENN-DEPCRRQNSA-N 315.505 2.681 0 1 DFAF COc1cc([C@H]2CC(=O)c3ccc(O)c(OC)c3O2)ccc1O 14728390 UKCAIYJHVFWSRN-CQSZACIVSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro C[C@@H]1Cc2c(Cl)nc3nc4c(c(N)c3c2NC1=O)CCCC4 1857587115 WYNOBAKYVBTSCQ-SSDOTTSWSA-N 316.792 2.875 0 1 DFAF C[C@]1(O)[C@H]2CC[C@]34C[C@H](C(=O)O)[C@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4 1857634478 XLSFMGWMUKMGML-HOHCIHLSSA-N 322.445 2.816 0 1 DFAF Nc1nc(-c2ccc3ccccc3c2)c(Br)c(=O)[nH]1 3653749 HBQKVOQPRULFIA-UHFFFAOYSA-N 316.158 2.935 0 1 DFAF N[C@H]1C[C@@H]1c1ccc(OCCCC(=O)NCc2ccccc2)cc1 103230199 FOCFCEFLGCXBFK-MOPGFXCFSA-N 324.424 2.977 0 1 DFAF CCOC(=O)[C@]1(C)CCN1C(=O)c1oc2ccccc2c1C 61903652 UOCPZRSQMODEGJ-KRWDZBQOSA-N 301.342 2.909 0 3 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61905330 WGHCVTIIYOYMBD-KRWDZBQOSA-N 324.371 2.733 0 3 DFAF Cc1ccc(C(=O)[C@@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26005356 RXOZTHGZRQYJTA-LJQANCHMSA-N 321.380 2.666 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ncc[nH]1 1911572175 UZFAUIPNCCEZOK-CQSZACIVSA-N 323.356 2.590 0 1 DFAF C[C@@]12C[C@@H](c3ccccc3O1)N(C[Si](C)(C)C)C(NC#N)=N2 211452307 RYCGCFFWJKJRBR-BBRMVZONSA-N 314.465 2.846 0 1 DFAF CC(=O)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1O 84687156 GIXYGLFBBHAZLK-UHFFFAOYSA-N 323.352 2.814 0 1 DFAF COc1cccc([C@]23CN(C)C[C@H]2CC32OCC(C)(C)CO2)c1 40829259 QBZZNJGAAYTCBH-CRAIPNDOSA-N 317.429 2.668 0 1 DFAF Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1 95554029 HQPMEVMEMPHSDM-UHFFFAOYSA-N 318.340 2.968 0 1 DFAF CCN1C(=O)CC[C@@H]1C(=O)NCc1ccc(Cl)cc1Cl 95565109 YDHAWQZOQPWFKV-GFCCVEGCSA-N 315.200 2.621 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@@H](CCCCCCC(=O)O)OC2=O 473170889 SIHRNXQQXCSLEU-LLVKDONJSA-N 322.357 2.913 0 1 DFAF COc1cc([C@H]2CN3CCCC[C@H]3CO2)cc(OC)c1OC 299847049 RAAZKWZUOMIICV-XJKSGUPXSA-N 307.390 2.638 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCOC2 587607627 IGNPUNZQRVSKQO-YJBOKZPZSA-N 312.321 2.903 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccc(C(=O)OC)cc2[nH]1 587782998 BXLBFKQTGIUAMM-UHFFFAOYSA-N 324.336 2.732 0 1 DFAF CCN1CCC([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587441648 GRFGJVDDJUXQGB-RDTXWAMCSA-N 301.386 2.543 0 1 DFAF Cn1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578435 ADFUZCWMOAAKJJ-CRAIPNDOSA-N 322.320 2.829 0 1 DFAF O=C(Nc1ccccc1Cl)c1nc2cc(CO)ccc2[nH]1 587060989 YICLPDRJQLVQAV-UHFFFAOYSA-N 301.733 2.961 0 1 DFAF N[C@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CCOC1 587248481 QUJWQLNLZNGZDA-LLVKDONJSA-N 321.686 2.689 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(CC(F)F)c1)O2 587384122 YBLJHTROSLNZNB-CYBMUJFWSA-N 307.300 2.745 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2cc(Br)ncc2[nH]1 586906081 IOYSBKXNSQXUHS-LURJTMIESA-N 310.151 2.530 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C)[nH]n1 587872252 IXBPTEITBOFOQN-UHFFFAOYSA-N 314.320 2.808 0 1 DFAF COc1cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2cn1 587068644 AGMRVOUJDGMMBW-LLVKDONJSA-N 316.792 2.905 0 1 DFAF Clc1ncc(Br)c2nc([C@H]3CCOC3)[nH]c12 586911379 HXASHEZPOQZIMU-YFKPBYRVSA-N 302.559 2.878 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1c[nH]nc1C 963609432 NHDPZFVHZXFITP-DYZYQPBXSA-N 301.390 2.533 0 1 DFAF CC(=O)CC[C@@]1(c2ccco2)NCCc2nc3ccccn3c21 962992907 ZKAKWBLKTQDXFA-SFHVURJKSA-N 309.369 2.686 0 1 DFAF COc1ccc(OC)c2c1CC[C@@H](CN1CCCCC1)C2=O 169319254 LKVACDAMCXHMIY-ZDUSSCGKSA-N 303.402 2.935 0 1 DFAF CNC1=NC(=O)[C@H]([C@H](C)c2cn(C(C)=O)c3ccccc23)S1 169319773 YZVVVCHPUIXYJP-OTYXRUKQSA-N 315.398 2.622 0 1 DFAF COc1cccc([C@@](C)(O)c2nc(-c3cncnc3)cs2)c1 61903745 HLRLUQJTWSQKQB-MRXNPFEDSA-N 313.382 2.865 0 3 DFAF c1ccc2c3cc[nH]c(N4CCN(N5CCCC5)CC4)c-3nc2c1 101366478 HEZDGAKGQMMWBA-UHFFFAOYSA-N 321.428 2.801 0 1 DFAF Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2OCC(C)C 63539607 DNUARRYUJCTBON-UHFFFAOYSA-N 319.792 2.935 0 1 DFAF CN(C)CC[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)CCO1 39413495 LCVSMTYCBYYWGB-CQSZACIVSA-N 311.813 2.524 0 1 DFAF CCCCC(=O)NC(=S)Nc1nc2cc(N)ccc2s1 49784932 JVQLDFCTHDIQOQ-UHFFFAOYSA-N 308.432 2.882 0 1 DFAF CC1(C)CCN(c2cnc(C#Cc3cccc(F)c3)cn2)C(=O)N1 143946280 DVMZWHWOEFJTFY-UHFFFAOYSA-N 324.359 2.714 0 1 DFAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cnncc2[nH]1 587112926 IMSIBZWGWNPEKL-JTQLQIEISA-N 307.279 2.614 0 1 DFAF Cc1c(-c2nc3nc(Cl)c[nH]c-3n2)oc2c1[C@@H](O)CCC2 586905467 PWSPDIJYSXQRGR-ZETCQYMHSA-N 304.737 2.896 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H](C(=O)O)C1)CC2=O 587479878 DALHEVWMAJJTSP-BMLIUANNSA-N 304.342 2.933 0 1 DFAF Cc1ccc(OCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 587565349 CLCBZBDPDLMVHM-UHFFFAOYSA-N 309.325 2.781 0 1 DFAF CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633587 HRFCRRSZEAJCBT-UHFFFAOYSA-N 310.272 2.576 0 1 DFAF C[C@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)n1cc(Cl)cn1 587079760 NBHYRNSMURNAPH-ZCFIWIBFSA-N 308.700 2.859 0 1 DFAF Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)Nc2c(F)ccc(F)c21 962296298 FYPLHTZDEYZABJ-KRWDZBQOSA-N 318.298 2.754 0 1 DFAF c1ccc2sc(NC3=NC[C@]4(CN5CCC[C@H]4C5)O3)nc2c1 1772593252 YEDNHYAORODQHQ-MEDUHNTESA-N 314.414 2.559 0 1 DFAF CCCSCCCNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 5148609 ZHJGZYIHONJOBC-CYBMUJFWSA-N 309.479 2.657 0 3 DFAF CCCOc1ccc(-n2c(O)cc(SCCN)c2O)cc1 169689686 NCWOUEADXVRVBO-UHFFFAOYSA-N 308.403 2.728 0 1 DFAF CN1c2ccccc2[C@@]2(O)CCCN(C(=O)c3ccccc3)[C@H]12 1857573275 DGXTVBGEJVRMCF-OALUTQOASA-N 308.381 2.586 0 1 DFAF Cc1cc(O)c2c(c1)[C@H]1[C@@H](C(C)C)CC[C@@]1(C)[C@@H](O)[C@H](O)C2=O 1857644144 CWPUHNJQKHPCQG-NAJMGNSSSA-N 318.413 2.775 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)C=CCC[C@@H]1OC(C)=O 2356417100 QHXMFFURBASZNH-OJLVUWQFSA-N 312.406 2.757 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H]1O[C@H](CC(C)=O)C[C@H](O)[C@H]1C 2356536470 KZUSVZNJHFYUQX-HZYJHYJVSA-N 310.434 2.639 0 1 DFAF Cn1cc(CN(C(=O)c2ccc3ncsc3c2)C2CC2)cn1 67696879 VCFLEVJOCHYOFD-UHFFFAOYSA-N 312.398 2.835 0 1 DFAF COc1cc(-c2coc3cc(O)c(OC)cc3c2=O)ccc1O 64559179 AIHPKGCZAMGKIJ-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF Cc1c[nH]c2ccc(C(=O)Nc3cccc(-c4nn[nH]n4)c3)cc12 221873252 XBJRQAXMURGIPO-UHFFFAOYSA-N 318.340 2.909 0 1 DFAF Nc1cnc2nc(N3CCC(N4CCCCC4)CC3)sc2c1 45289530 IJBMICLXLZRLDJ-UHFFFAOYSA-N 317.462 2.728 0 1 DFAF Cc1cccc(Cn2nc3ccccc3c2-c2nc(CN)no2)c1 40875447 BYOGGFYKPXEJFI-UHFFFAOYSA-N 319.368 2.902 0 1 DFAF Cc1cn[nH]c1[C@@H]1CCCN(Cc2nc3ccccc3n2C)C1 230566092 JEBLXDAQBLHAQP-CQSZACIVSA-N 309.417 2.984 0 1 DFAF CC(C)C(=O)COc1c2ccoc2c(O)c2oc(=O)ccc12 238732313 KGWXNHPCJQBFOU-UHFFFAOYSA-N 302.282 2.849 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2CC[C@H]1C2 253654809 GCEUBBGDHJJDSY-ATVPRXPUSA-N 316.401 2.959 0 1 DFAF O[C@@]1(c2ccccc2C(F)(F)F)CN2CCCC[C@H]2CO1 299846976 OKYLTVIDYITAPF-FZMZJTMJSA-N 301.308 2.735 0 1 DFAF COc1cc(OC)c2[nH]c(-c3ccc(F)c(OC)c3N)nc2c1 587132515 CKAOANPSLGWCHB-UHFFFAOYSA-N 317.320 2.977 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCO1 587871346 FXAFGKMTFNLQMI-AWEZNQCLSA-N 304.321 2.907 0 1 DFAF CCOC(=O)/C(=C\N(C)C)c1[nH]c2c(C(=O)O)cccc2c1C 587637411 CNJFZRKKJJQJFD-LCYFTJDESA-N 316.357 2.640 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnccn1 587587137 LGQDGKRYPADWEI-CRAIPNDOSA-N 320.304 2.885 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cnc1N)[C@@H](C2)C3=O 587422982 RZYRNOIFKBXGCQ-ZUZCIYMTSA-N 316.744 2.815 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc[nH]2)N1 587789171 CMTKISQNZAUMEQ-JVXZTZIISA-N 310.170 2.935 0 1 DFAF COc1cccc(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587393339 GIJYYPYPYYXFBX-SFHVURJKSA-N 312.369 2.947 0 1 DFAF O=C(O)c1cc(F)cc2nc(C(F)(F)c3ccccn3)[nH]c12 587090334 PBRVMXAVHLHWLE-UHFFFAOYSA-N 307.231 2.935 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2c1 587963247 LXFABGMXELTPCH-GHMZBOCLSA-N 320.414 2.514 0 1 DFAF COC(=O)CCc1cc(OC)c2c(c1OC)C=CC(C)(C)O2 685935285 KECOJQKMSOIXHK-UHFFFAOYSA-N 306.358 2.994 0 1 DFAF biogenic,in-vitro CCCn1ccc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)n1 963614660 YDLFMSZQSNHUBB-SGTLLEGYSA-N 315.417 2.934 0 1 DFAF CCCSCCNCCNC(=O)c1ccc(Cl)cc1 1772613998 RSHJLUOXSXNFBZ-UHFFFAOYSA-N 300.855 2.803 0 1 DFAF COC(=O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455211 SLPMRAQUZIESLS-LHLIQPBNSA-N 318.156 2.909 0 1 DFAF CN(C)CCCn1c(N)nc2ccc(Nc3cccnc3)cc21 169326283 JQPKBCJTAKCMOE-UHFFFAOYSA-N 310.405 2.709 0 1 DFAF CC[C@@]12CCN(C)[C@@H](Cc3ccc(OC)cc31)[C@@H]2OC(C)=O 169342349 IRUBHDBUVHJCQE-OKZBNKHCSA-N 303.402 2.535 0 1 DFAF O=C1CC[C@@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 167666616 WYFRGINYFOBUFE-IONDEXAJSA-N 309.409 2.705 0 1 DFAF COc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2c(F)c1OC 1857605020 IBUSCTZDUNAKRN-RQJHMYQMSA-N 324.329 2.961 0 1 DFAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1C 773577 NUTCLANHZGARCS-HZMBPMFUSA-N 320.364 2.926 0 1 DFAF COC(=O)CCC1=CC[C@@]2(SC)C(=O)Nc3cccc1c32 1653660 UMLVMDMCOQEKIT-INIZCTEOSA-N 303.383 2.937 0 1 DFAF CCO[C@H]1Sc2nnc(CC)n2N=C1c1ccc(C)cc1 103174207 MKLMLIHZHWQVOZ-AWEZNQCLSA-N 302.403 2.870 0 1 DFAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)C1CCCCCC1 27744893 GWOKPYPGELGLLB-NSHDSACASA-N 315.435 2.538 0 1 DFAF COC(=O)NC1=N[C@H](c2c(Cl)cccc2Cl)CN1C 27716293 JWYBDTBWNZCOCH-VIFPVBQESA-N 302.161 2.692 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@H](O)[C@@H]2C 2356635358 YFEJXLBNQRNBGS-SWXJFYGISA-N 302.326 2.710 0 1 DFAF CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@]13C[C@H](CC[C@@H]21)[C@H](O)C3 2356660138 GCWAEXHKHIPFIQ-BKBSNWCESA-N 308.462 2.722 0 1 DFAF COc1cc(O)c2c(c1O)C[C@H](C[C@H]1CCC[C@@H](C)O1)OC2=O 2356681429 UOABJMSKCCCLDH-MXWKQRLJSA-N 322.357 2.536 0 1 DFAF C[C@@H]1[C@H](O)C=C2CCCC[C@@H]2[C@@H]1CC[C@@H]1C[C@H](O)CC(=O)O1 13368679 MBZWOJPMRBYBGN-IAPUWKBBSA-N 308.418 2.577 0 1 DFAF biogenic CC(C)(C)OC(=O)N1C[C@H](c2nc3cnccc3[nH]2)C(F)(F)C1 587131919 GCFPBXDHNNNFDM-SECBINFHSA-N 324.331 2.928 0 1 DFAF NNc1cccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1 587875435 OABSFGJUMFLGEC-UHFFFAOYSA-N 310.288 2.769 0 1 DFAF O=C(O)c1cccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586907292 FMIUFYPINKVULJ-UHFFFAOYSA-N 308.293 2.900 0 1 DFAF CCNC(=O)CCc1nc2ccc(F)c(Br)c2[nH]1 587230067 GWCCIWHNUONOGT-UHFFFAOYSA-N 314.158 2.533 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587025247 JXEWJTVBFJBWLQ-NSHDSACASA-N 309.297 2.994 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCC(=O)O)C1CC1 963642277 YCBLBTQMRSABAM-VOJFVSQTSA-N 319.401 2.708 0 1 DFAF O=Cc1cc(F)ccc1OCc1cn(Cc2ccccc2)nn1 1772643047 YCCARNRPSZONMX-UHFFFAOYSA-N 311.316 2.857 0 1 DFAF C[C@H]1CC(=O)N(CC(=O)N2CCCCC2)c2ccccc2S1 5052073 NQPYHCKQRJQJBQ-ZDUSSCGKSA-N 318.442 2.916 0 1 DFAF Cc1cc2c(cc1C1=NNC(=O)S[C@H]1C)C(C)(C)C(=O)N2 13447634 HEJQLOKIOIDMRG-QMMMGPOBSA-N 303.387 2.774 0 1 DFAF S=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1 13809049 FHUGNTNBIYBCRF-UHFFFAOYSA-N 311.882 2.790 0 1 DFAF Cc1ccc(/C=C2\C(=O)N=C3Nc4ccccc4C(=O)N32)cc1 1649757 SGIPEVGVTGGVJE-XNTDXEJSSA-N 303.321 2.800 0 1 DFAF c1c[nH]c2n[nH]c(=Nc3ccc4c(C5CC5)nsc4c3)c-2n1 1857561120 GCMWMSDPCBKWHB-UHFFFAOYSA-N 308.370 2.957 0 1 DFAF Cc1cc(NN)n2nc(SCc3ccc(Cl)cc3)nc2n1 1857612048 WFTMSVOMUOGBEA-UHFFFAOYSA-N 320.809 2.664 0 1 DFAF COc1cc(CNC(=O)CCCCC=C[C@@H](C)O)ccc1O 2356330293 HXWCCFFONCLBHK-CYBMUJFWSA-N 307.390 2.514 0 1 DFAF CCOC(=O)[C@H](C)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O 3588705 ASNKMCRHFVWMSQ-SSDOTTSWSA-N 314.263 2.609 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H]1O[C@H](CC(C)=O)C[C@H](O)[C@@H]1C 2356536466 KZUSVZNJHFYUQX-DOTURHINSA-N 310.434 2.639 0 1 DFAF CC(=O)N[C@@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O 2356708370 NDZAVAAFZLGLBN-ZETCQYMHSA-N 308.721 2.890 0 1 DFAF Fc1ccccc1-c1nc(-c2ccc(-c3nnn[nH]3)cc2)no1 36380980 FIGFDFKTGWHHEW-UHFFFAOYSA-N 308.276 2.723 0 3 DFAF CNC(=O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1 1911578671 YTJUPXQOMITYNX-QMMMGPOBSA-N 306.715 2.931 0 1 DFAF C[C@@H](NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1 40933311 XXZQDOTXLCKCGB-GFCCVEGCSA-N 308.385 2.555 0 1 DFAF COc1ccc(Cc2nc3c(C(=O)O)cccc3[nH]2)cc1OC 320452071 NAOZHFWNVXZAKB-UHFFFAOYSA-N 312.325 2.869 0 1 DFAF Cc1cc(NC(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1 147980481 VTMIFKSNRHODHH-WOJGMQOQSA-N 303.709 2.567 0 1 DFAF CN(Cc1ccncc1)[C@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21 96063729 ZNDMEKYWEMTVBW-SQNIBIBYSA-N 323.444 2.609 0 1 DFAF O=C(Nc1cnccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O 95574504 KIHCZOJSOYPCCE-ZDUSSCGKSA-N 323.356 2.801 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(-c3n[nH]c4ccccc34)n2)CC1 299845640 NIWQPPGSGWOACD-HAQNSBGRSA-N 309.373 2.735 0 1 DFAF Oc1ccc(Nc2ncc(F)c(NC[C@@H]3CCCO3)n2)cc1F 299852022 MEVMFHPNZKIKCM-JTQLQIEISA-N 322.315 2.795 0 1 DFAF CCCc1sc(N)nc1-c1nc2cc3c(cc2[nH]1)OCCO3 587013830 ZFFDFLHEEDVTMD-UHFFFAOYSA-N 316.386 2.992 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1[nH]nc3ncccc13)O2 587396857 QIMWEDIYEVJGFS-KRWDZBQOSA-N 308.341 2.729 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN2CCC1CC2 587487375 WUMPYKAFYUXHOB-SFHVURJKSA-N 301.386 2.774 0 1 DFAF CC(C)(C)c1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)n1 587558245 PNUKXVGYMGNWRW-UHFFFAOYSA-N 312.329 2.501 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1[C@@H](C)C(=O)O)O2 587389723 IXHOPXXSSLYEMF-ZUZCIYMTSA-N 314.341 2.731 0 1 DFAF COc1ccc(O)n1-c1cc(C)n(Cc2ccccc2F)n1 587946422 XYSWYBPGDPPPIZ-UHFFFAOYSA-N 301.321 2.884 0 1 DFAF COc1c(F)ccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1N 587133685 ZLAGETOCECUMMY-UHFFFAOYSA-N 313.292 2.542 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cc1cc[nH]n1 587873479 ZYNXWHKIOHFDFV-UHFFFAOYSA-N 314.320 2.694 0 1 DFAF Cc1ccc(/C=C\c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1F 587146475 MZKAXDFEDBBUNX-PLNGDYQASA-N 303.728 2.988 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3nc(N)oc13)O2 587388865 HJFDIRHRZAHITQ-AWEZNQCLSA-N 309.325 3.007 0 1 DFAF CCCc1c[nH]c([C@@H]2Cc3cc(Cl)ccc3N2C(=O)CN)n1 13588025 IDWIBVZTAJAJRB-AWEZNQCLSA-N 318.808 2.605 0 1 DFAF Cc1cccc(NC(=O)c2cc(N(C)c3cncnc3)ccn2)n1 167470980 ZVRKZIBPVUEXBY-UHFFFAOYSA-N 320.356 2.595 0 1 DFAF CC[C@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1ccoc1 775772 PUVNABLWSLAUSL-NSHDSACASA-N 306.362 2.733 0 1 DFAF COCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1 3906352 OVEORIGUESJZPG-UHFFFAOYSA-N 317.366 2.774 0 1 DFAF CC[C@@H](C)NC(=O)c1ccc(Br)cc1C(=O)O 103233767 BXOQGZOOEFBFJR-SSDOTTSWSA-N 300.152 2.676 0 1 DFAF Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 58581959 AHNGNPKUTAWEGW-UHFFFAOYSA-N 306.797 2.578 0 1 DFAF C[C@@H](Oc1ccc(F)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 28101411 SCYITFBRSZEGAK-ILMGOGQSSA-N 307.365 2.761 0 1 DFAF CC[C@@H](C)Sc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1 104085827 DVKLOAOTYSTQMQ-SNVBAGLBSA-N 300.387 2.951 0 3 DFAF COc1ncnc2c1ncn2CCCNc1ccc(C)c(C)c1 61922661 LPMVOAMVUGDFNH-UHFFFAOYSA-N 311.389 2.954 0 3 DFAF O=C(N[C@@H](Cc1ccccc1)C(=O)C(F)F)c1ccccc1 28756151 NDCCSYFLHRZGEA-AWEZNQCLSA-N 303.308 2.862 0 1 DFAF CNC[C@@H](O)c1ccc(O)c2c1C[C@@H](Cc1ccco1)CC2 2356473051 RCGDGVVEDKLWSN-KZULUSFZSA-N 301.386 2.586 0 1 DFAF Cc1cccc2c1nc1n2[C@H](CNCc2ccccn2)COC1 2356566634 OHDXYFGARQUDMZ-OAHLLOKOSA-N 308.385 2.601 0 1 DFAF COc1ccc(CC(=O)N[C@H](C)c2ccc(OC)cn2)cc1 66074565 MYXCKIPPYRTLJZ-GFCCVEGCSA-N 300.358 2.519 0 1 DFAF C[C@]12CC(=O)[C@H]3[C@@](C)(CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(N)=N2 34006953 XOOMSUOKAWRXFM-NFSHNGHUSA-N 318.461 2.679 0 1 DFAF investigational CC[C@@H](C)c1nc(OC)c(C(=O)c2ccc(O)cc2)nc1O 14696018 RNMOAWSVAHZYEV-SECBINFHSA-N 302.330 2.641 0 1 DFAF biogenic Cc1ccc(-c2nc(C(=O)NCCCN3CCCC3)co2)cc1 82074842 QIPNPXDFDACLJD-UHFFFAOYSA-N 313.401 2.866 0 1 DFAF O=C(NC[C@@H]1CCCN1)c1ccccc1-c1nc(Cl)cs1 49785614 SRJQVRFULWVVSK-JTQLQIEISA-N 321.833 2.945 0 1 DFAF CN(C)CC(=O)Nc1ccc(-c2ccc3ccnc(N)c3c2)cc1 45210300 NCQBOAZYCTXDRC-UHFFFAOYSA-N 320.396 2.984 0 1 DFAF Nc1ccccc1-c1nnc(C(=O)NC2CCCCCC2)o1 42989345 KOAJWGCLXJBCOO-UHFFFAOYSA-N 300.362 2.771 0 1 DFAF Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1[C@@H]2COC[C@@H]12 142949240 IFZXXRSSOBBLAV-ZIAGYGMSSA-N 312.344 2.906 0 1 DFAF O=C(Cc1ccc(F)cc1Cl)N[C@@H]1COc2ncccc21 146554325 PZCHFFYNDDHONW-CYBMUJFWSA-N 306.724 2.667 0 1 DFAF Cc1cc(OCC(=O)O)c(C)c2c1CC[C@H]([C@H](C)C(=O)O)C2 25204808 NNHNPMAUJVYRRM-JQWIXIFHSA-N 306.358 2.592 0 1 DFAF biogenic COc1cc(OC)c2[nH]c(CSC(C)(C)C(=O)O)nc2c1 586960547 WXUAHOAXYXAVIS-UHFFFAOYSA-N 310.375 2.677 0 1 DFAF COC(=O)c1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895234 BBHMGUROZDGHPN-UHFFFAOYSA-N 314.385 2.934 0 1 DFAF C[C@@H]1c2cc3c(O)nc(O)nc3nc2-c2c(O)ccc(Cl)c21 587369137 WIKATFKCPGXLCZ-RXMQYKEDSA-N 315.716 2.927 0 1 DFAF CC[C@@H](CCC(=O)OC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587401112 VNNHUBKMFNRJPB-XHDPSFHLSA-N 305.374 2.890 0 1 DFAF CC[C@H](O)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1 586901493 QPPHNXWUQHMYMF-VIFPVBQESA-N 313.151 2.555 0 1 DFAF O=C(c1ccc(Cl)nc1)n1ncc2ccc(Cl)cc2c1=O 587651315 HBNQUZLOCJZJMR-UHFFFAOYSA-N 320.135 2.787 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C(F)F)nn(C)c1O)O2 587381659 HOZGULCLUUONNO-SNVBAGLBSA-N 323.299 2.660 0 1 DFAF Nc1nc(Cl)c2[nH]c(-c3ccc(OC(F)F)cc3)nc2n1 587130686 OLDMSIMWKSBDFG-UHFFFAOYSA-N 311.679 2.857 0 1 DFAF CC1=NN2C(=O)[C@H](C)Oc3ccc(Br)cc3[C@@H]2C1 1857760095 OFRBAXXHIGBGTR-KWQFWETISA-N 309.163 2.879 0 1 DFAF C[C@H](CCc1ccccc1)NC(=O)Cn1cc2c(n1)CCCC2 5147385 PJSZCXNABUEBSP-OAHLLOKOSA-N 311.429 2.899 0 1 DFAF COc1c(O)cc2c(c1OC)CCN[C@@H]2Cc1ccc(O)cc1 13365927 JYAJBQJHKMFRHI-OAHLLOKOSA-N 315.369 2.545 0 1 DFAF biogenic CC(C)CNC(=O)OCc1cn(Cc2cccc(Cl)c2)nn1 203462231 CFLXEWYRJOOMSN-UHFFFAOYSA-N 322.796 2.862 0 3 DFAF COC(=O)c1c(O)cc(OC)cc1-c1cc(O)c(OC)cc1C 205290981 IMCUUZQBFWRMTA-UHFFFAOYSA-N 318.325 2.877 0 1 DFAF CC(=O)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C 1857656728 YCDOWAPNMIAIKV-BHIYHBOVSA-N 316.397 2.957 0 1 DFAF O=C(O)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1 3600364 SCYSEOZOADWASH-UHFFFAOYSA-N 308.380 2.696 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O 13470369 HGXZNIOSVPOXRE-ZEHJPDPISA-N 304.430 2.852 0 1 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2)CC1 61907428 WXYYXYSZTXVIML-LLVKDONJSA-N 311.328 2.770 0 3 DFAF C[C@@H]1[C@H](O)[C@H](O)[C@H]2C[C@]3(C)CC[C@@H]4[C@@H]3[C@@]1(CC[C@]4(C)O)C2(C)C 2356631608 IIHHJQIAZFZTSD-KOUALYCCSA-N 322.489 2.968 0 1 DFAF O=C(O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl 39303653 NPFHMXQTEYSQRU-UHFFFAOYSA-N 305.717 2.782 0 1 DFAF O=C1N[C@H](Cc2ccc(O)cc2)CO[C@@H]1c1c[nH]c2ccccc12 14618907 WFTQEKLALHHTOX-FZKQIMNGSA-N 322.364 2.672 0 1 DFAF biogenic COc1ccc(CNc2nc(N)nc3ccccc23)cc1OC 321225014 TYRCBQNNUVGAIN-UHFFFAOYSA-N 310.357 2.841 0 1 DFAF O=C(NCc1nc2cc(F)cnc2[nH]1)c1cc2c(s1)CCC2 587034684 JLWXHLICFVWMTQ-UHFFFAOYSA-N 316.361 2.577 0 1 DFAF Cc1ccc([C@H](C)[C@@H](O)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 586888512 KKTMTFLWTDENID-GZMMTYOYSA-N 317.780 2.516 0 1 DFAF CCCc1csc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962891368 AFKLMEXPLSJDLK-KBPBESRZSA-N 320.389 2.923 0 1 DFAF CC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C 13517845 WZTJTDWMNKHJMP-AWEZNQCLSA-N 314.422 2.718 0 1 DFAF O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 167666727 WYFRGINYFOBUFE-BWMZKYQQSA-N 309.409 2.705 0 1 DFAF Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12 7637 KJZRLZPNYSLYNT-UHFFFAOYSA-N 314.780 2.763 0 1 DFAF COc1c(O)ccc2c1-c1c3c(cc4c1[C@H](C2)NCC4)OCO3 1728555 CFUKKPQRQGCLAT-NSHDSACASA-N 311.337 2.539 0 1 DFAF endogenous,in-man COc1ccccc1[C@H](c1cc(C)ns1)N1CCN(C)CC1 28253477 PQIJZFQAXMLHMY-QGZVFWFLSA-N 317.458 2.797 0 1 DFAF C[C@H]1C[C@@H](C)[C@H](CC(=O)c2ccc(N)cc2)O[C@H]1[C@@H](C)C(=O)O 2356452101 DUCJBKUWKFIECZ-XTUVOZTNSA-N 319.401 2.992 0 1 DFAF CNC[C@@H](O)[C@H](c1cccc(F)c1)N1c2ccccc2C[C@@H]1C 38219843 LXDDMNMCPHMWJN-BKTGTZMESA-N 314.404 2.898 0 1 DFAF COc1cc(-c2ccccn2)nc(CNC(C)=O)c1SC 13405948 BQJMSLCILFVYMK-UHFFFAOYSA-N 303.387 2.510 0 1 DFAF biogenic COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(N)c3)oc2c1 40972709 YKKYSLAPXBOCSG-UHFFFAOYSA-N 313.309 2.765 0 1 DFAF CN(Cc1cn([C@@H]2CCCC[C@@H]2O)nn1)CC1CCCCC1 82150731 MKHAMIMFRFFINU-SJORKVTESA-N 306.454 2.766 0 1 DFAF C[C@H](O)Cc1ccc2c(n1)C[C@@H]1C[C@H](C)C[C@]23NCCC[C@H]13 238767756 NIMQJFLRNIVHJU-XXIIRZHVSA-N 300.446 2.802 0 1 DFAF O=C(NC[C@H](O)C1CCCCC1)Nc1ccc2nnsc2c1 95580824 FHGYXIVVHQVKKI-ZDUSSCGKSA-N 320.418 2.754 0 1 DFAF CC1(C)CCC[C@@]2(C)[C@@H]3C[C@H]4C=C[C@@]3(C[C@@]4(O)CO)[C@@H](O)C[C@H]12 238779003 PRJHBPDLCPVDAO-RUSOHIBLSA-N 320.473 2.889 0 1 DFAF C=CS(=O)(=O)NCCCc1ccc(OC(F)(F)F)cc1 618017582 TWAIJEPXRRIJJB-UHFFFAOYSA-N 309.309 2.581 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1 586951363 YKHIGKDTARGVSS-UHFFFAOYSA-N 323.324 2.880 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)CC=C(c1ccc(F)cc1)C3 587369771 OPPKDWQIVJXALC-UHFFFAOYSA-N 309.300 2.757 0 1 DFAF NC(=O)c1cccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587091597 GOBXYBOUFJAJAR-UHFFFAOYSA-N 324.262 2.812 0 1 DFAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(O)nc(O)nc2[nH]1 587952093 LVSMPMYGHKIEOU-AEJSXWLSSA-N 306.366 2.811 0 1 DFAF S=C1c2ccc(Cl)cc2-n2cnnc2[C@H]2CSCN12 5580480 UBQPVFVEVXBWGL-SNVBAGLBSA-N 308.819 2.657 0 1 DFAF CCc1c(CC(N)=O)c2cc(O)ccc2n1Cc1ccccc1 13445733 AYKGTLHHBLBOPQ-UHFFFAOYSA-N 308.381 2.985 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1[C@@H]1CC=CCC1 169691334 RWZHZUAECFZYRS-UMVBOHGHSA-N 305.374 2.670 0 1 DFAF CCCCNC[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857556104 BCEIKMYHOLAXFL-YLXFBTCYSA-N 323.477 2.741 0 1 DFAF CC1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 1857565825 PZIQJSYBKZCQCJ-UHFFFAOYSA-N 322.474 2.572 0 1 DFAF COc1ccc(C2=NCCNC(c3ccccc3)=C2)c(O)c1OC 1857642551 GJPQSSUPWRZPRH-UHFFFAOYSA-N 324.380 2.843 0 1 DFAF O=C(NC1CCCC1)[C@H]1CCC(=O)N1Cc1ccccc1Cl 220923 XTLYIXGMQGXCPN-OAHLLOKOSA-N 320.820 2.890 0 1 DFAF Cc1[nH]c2ccccc2c1C1=C(N2CCCCC2)C(=O)N(C)C1=O 59086453 VYFHHJBCUHVWPZ-UHFFFAOYSA-N 323.396 2.672 0 1 DFAF Clc1ccc(N2[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)nn1 27738159 SQILFECQDJDVTK-GASCZTMLSA-N 314.820 2.983 0 1 DFAF N[C@H](CCc1ccccc1)[P@](=O)(O)[C@@H](N)Cc1ccccc1 28702293 FKLBOZQFXDSBBH-DLBZAZTESA-N 318.357 2.702 0 1 DFAF COc1cc(O)c2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4 28640796 COUOXHXNZGNBKD-UHFFFAOYSA-N 321.288 2.889 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)nc2)cc1 36476156 FAUILVKVKCMWSZ-UHFFFAOYSA-N 315.380 2.984 0 1 DFAF Cc1c(N2CCCC2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 1911583068 ULMFNLFETLVVTC-UHFFFAOYSA-N 315.392 2.843 0 1 DFAF COc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1 42966430 CBSUMJPUYCRHCR-UHFFFAOYSA-N 304.419 2.809 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 254095630 FHVHGYDNLNQVRZ-IEUZSFTNSA-N 308.462 2.722 0 3 DFAF O=C1O/C(=C/c2nc3ccc(CCO)cc3[nH]2)c2ccccc21 586906356 LNNXIESDDIKISP-MHWRWJLKSA-N 306.321 2.766 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(C)c2[nH]1 587232510 YEDFQTQJPGSTFD-KGLIPLIRSA-N 315.417 2.908 0 1 DFAF CCOc1ccccc1OCc1nc2cccc(C(N)=O)c2[nH]1 587779844 GPYWWGSGJIQSEW-UHFFFAOYSA-N 311.341 2.640 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3cccc(OC)c3[nH]1)C2 587247634 VKMREJCSDAVZPY-LJQANCHMSA-N 323.396 2.923 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc(CCO)ccc2[nH]1 587932213 VUBOSQOFQKZPDA-UHFFFAOYSA-N 310.353 2.532 0 1 DFAF COC(=O)[C@@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400656 RWZNAPTZUBTLSC-YVEFUNNKSA-N 303.358 2.644 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(C[C@H](C)C(=O)O)N(C)[C@H](C)C2 962618885 CMGLPWOMURTFEA-IUUKEHGRSA-N 321.417 2.906 0 1 DFAF COc1ccc(CN2Cc3cc(OC)c(O)cc3NC2=O)cc1 1772586525 XAULLXQGCGZXRI-UHFFFAOYSA-N 314.341 2.957 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@@H](O)[C@@H]4O)cc1 13462434 SPLDXWBMWDTALK-QRVBRYPASA-N 308.333 2.654 0 1 DFAF in-man COc1ccc(CC(=O)N(C)[C@H](CN2CC=CC2)C(C)C)cc1 13816983 HZUVRVWLALCPGN-GOSISDBHSA-N 316.445 2.593 0 1 DFAF O=C1C[C@H](CN2CCN(c3ccccc3)CC2)Cc2occc21 13471689 WTEKLQYQDYLCLO-HNNXBMFYSA-N 310.397 2.847 0 1 DFAF Oc1ccc(-c2nnc([C@@H](O)c3ccccc3)s2)c(O)c1 28712199 DJPASDAVXAJVGJ-ZDUSSCGKSA-N 300.339 2.698 0 1 DFAF O[C@@H](CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)CCN2 20287225 LGDWODSGZRYTDQ-FQEVSTJZSA-N 323.440 2.510 0 3 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)[C@@H]1O)[C@@H]32 2356852547 QQRAXYBEAFXONH-ZIFCJYIRSA-N 310.397 2.745 0 1 DFAF CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1 36387762 SQJZPLNCFCVUMP-UHFFFAOYSA-N 320.780 2.797 0 3 DFAF CCN(CC)C(=N)NC(=N)Nc1ccc(C(F)(F)F)cc1 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N[C@@H](N=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587243504 FFVUJEAKZZGNRE-IJDCCNJMSA-N 321.340 2.939 0 1 DFAF COc1ccc([C@H]2NN[C@@H](c3c[nH]c4ccccc34)C2=O)cc1 19171595 FBCKHMXQMJBJDP-SJORKVTESA-N 307.353 2.636 0 1 DFAF O=C1Sc2cc3ccccc3cc2C(=O)N2CCS[C@H]12 6584539 KDSWEGBWFQAECO-CQSZACIVSA-N 301.392 2.987 0 1 DFAF O=C(O)[C@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccco1 4982802 OIUUJKNSBVBZHG-BXUZGUMPSA-N 303.339 2.621 0 3 DFAF CC(C)NC(=O)c1onc(CSc2ccccc2)c1C(=O)O 8672398 QRRUSPIFNXSPMK-UHFFFAOYSA-N 320.370 2.803 0 3 DFAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1C(F)(F)F 61902220 XGIDKMYHLGMQQX-CQSZACIVSA-N 315.291 2.873 0 3 DFAF COc1cccc(O)c1C(=O)Nc1ccc(CCC(=O)O)cc1 26575616 DJDPDTYJXIITSH-UHFFFAOYSA-N 315.325 2.670 0 1 DFAF O=C1C=CC[C@H](C=CC[C@@H](O)C[C@H](O)CCc2ccccc2)O1 2356748071 QSFJVCDVSIBMCG-KURKYZTESA-N 316.397 2.549 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 34801304 YHFQMWFGXWPJJT-DUXTYZAQSA-N 303.446 2.987 0 1 DFAF O=c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)n[nH]1 72110407 IMHDBSPIICNYKZ-UHFFFAOYSA-N 313.401 2.692 0 1 DFAF O=C(NCC1CCCCC1)[C@@H]1CCC(=O)N1c1ccccc1 1911579031 FLIFBJAQGQGKGU-INIZCTEOSA-N 300.402 2.879 0 1 DFAF CCc1nc(C)c2c(OC(C)C)nc3ccc(OC)nc3n12 49036114 CEHCDKXNSLEGHN-UHFFFAOYSA-N 300.362 2.944 0 1 DFAF COC[C@@H]1CCCN1N1CCN(c2cccc(Cl)c2)C1=O 42921509 AQPYEVVJFZDJNJ-AWEZNQCLSA-N 309.797 2.608 0 1 DFAF NCCOc1c(-c2ccc(F)cc2)[nH]c(=O)c2cc(F)ccc12 149406871 NALBIBKGPRRCCO-UHFFFAOYSA-N 316.307 2.811 0 1 DFAF CC(C)CCN1C(=O)c2ccccc2[C@H]1c1nnnn1C(C)C 95602048 IPOFSQZGBPCVGI-HNNXBMFYSA-N 313.405 2.845 0 3 DFAF Fc1ccc(/C=C/c2nc3ccc(-n4cnnn4)cc3[nH]2)c(F)c1 587151859 WBCHGJLRPAHHQK-QHHAFSJGSA-N 324.294 2.987 0 1 DFAF C[C@H]1C[C@@]2(CC(=O)O1)CC(=O)c1ccc3c(c1O2)CCCC3 587536892 XXPHPTBUCWIMSU-VOJFVSQTSA-N 300.354 2.995 0 1 DFAF CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)N3CCNC(=O)C3)c2c1 587643896 KIGNPOLBDAXDTH-NSHDSACASA-N 313.401 2.562 0 1 DFAF CC[C@@H](CCC(=O)OC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587401109 VNNHUBKMFNRJPB-NHYWBVRUSA-N 305.374 2.890 0 1 DFAF COc1cc(C)ccc1OCc1nc2c(Cl)ncnc2[nH]1 587563280 BFRYHHUGGPKQNH-UHFFFAOYSA-N 304.737 2.902 0 1 DFAF Cc1cc2c(cc1O)[C@H](c1nc3ccccc3o1)N[C@H](C(=O)O)C2 963510882 QQVTZHYPGJGNCQ-XJKSGUPXSA-N 324.336 2.530 0 1 DFAF CCCCNc1nc(N)nc2c1CCN(Cc1ccccc1)C2 219157755 QTWRREYUCGYYLD-UHFFFAOYSA-N 311.433 2.829 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)Cc2ccccc2)[C@@H]1C 5128949 YJCSNZMHTPCNTJ-SQWLQELKSA-N 303.402 2.713 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 13545702 PIXFHVWJOVNKQK-GQJRUFTLSA-N 306.446 2.930 0 1 DFAF CCOC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 6724293 XPFQAZZDKLUMRV-UHFFFAOYSA-N 308.380 2.879 0 1 DFAF CC(C)(C)c1ccccc1N1CCN(C(=O)c2c[nH]cn2)CC1 114272627 DISALCDEOIPUGE-UHFFFAOYSA-N 312.417 2.670 0 1 DFAF OC1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 32578212 QJAMYKQOXPIZBO-UHFFFAOYSA-N 305.809 2.757 0 1 DFAF Cc1ccc(N2C=C(c3ccccc3)[C@H]3C(NN)=NC=N[C@H]32)cc1 98082674 GWAMQWXXQUZGBA-HKUYNNGSSA-N 317.396 2.702 0 1 DFAF O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NCCO 473248222 MFPHRBJAQJRIQG-LZSLGQGWSA-N 305.377 2.936 0 1 DFAF Nc1nccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587119946 ZNIYKYDMWCWYSG-UHFFFAOYSA-N 322.294 2.681 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(F)cnc3[nH]2)cc1 587934307 BXXIWGQISSEVLW-YMTOWFKASA-N 301.321 2.943 0 1 DFAF COc1cc2c3c(c1)O[C@@H]([C@H]1N[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587437920 BIVPQKXJPIOQAA-WITVHBPWSA-N 307.349 2.524 0 1 DFAF O=C1CCC[C@@H](c2nc3nc(Br)c[nH]c-3n2)CC1 586884213 LWHJGQWAUZEDKP-SSDOTTSWSA-N 309.167 2.684 0 1 DFAF Clc1c[nH]c2nc(-c3csc([C@H]4CCCO4)n3)nc-2n1 587015992 DKHSIDZSOSYGFF-SSDOTTSWSA-N 307.766 2.933 0 1 DFAF CN(C)CCOc1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587956101 UCLRIUJFPMLNQK-UHFFFAOYSA-N 319.405 2.547 0 1 DFAF CCc1cc(O)nc(SCc2nc3cccc(OC)c3[nH]2)n1 586967253 VTKDLCAFYWEUIA-UHFFFAOYSA-N 316.386 2.922 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)O)N1 587827049 MZROXOLGHIOBKI-OTPXZMOZSA-N 302.187 2.718 0 1 DFAF CCNc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587511667 MVGKRTDTBAQXND-KRWDZBQOSA-N 323.396 3.494 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ncc[nH]c-2n1 586915168 BOORIMKGEVAWTN-SJKOYZFVSA-N 308.341 2.521 0 1 DFAF O=C1Nc2ccccc2[C@@]1(O)Cc1cc2c3c(cccc3n1)CC2 587211593 HUAQRBVYXNTJEN-FQEVSTJZSA-N 316.360 2.716 0 1 DFAF COC(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)C2=O 13832165 ASZGSPRQVOCZTP-UHFFFAOYSA-N 323.348 2.747 0 1 DFAF CO[C@H]1Oc2cc(O)ccc2[C@H]2Oc3cc4c(cc3[C@@H]12)OCO4 14763494 BARRXUGKUYTIQH-ZACQAIPSSA-N 314.293 2.703 0 1 DFAF CCNC(=O)CCN[C@]1(c2ccccc2Cl)CCCCC1=O 1857581113 SJTYMLRHCUYJCA-KRWDZBQOSA-N 322.836 2.794 0 1 DFAF CCN1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 1857765818 BSKWMRLURFYVGO-FRQCXROJSA-N 322.493 2.772 0 1 DFAF Cc1ccc(-n2[nH]cc3c(=O)nc(SC(C)C)nc2-3)cc1 103853447 ODTGMINQSXUBKQ-UHFFFAOYSA-N 300.387 2.869 0 3 DFAF CCC1(CC)C[C@H](COC(=O)c2ccc(OC)cc2)OC1=O 103286477 GYZHZMXOAWARDS-CQSZACIVSA-N 306.358 2.974 0 1 DFAF CC(C)N1C(=O)COCc2ccc(-c3cccc(C(N)=O)c3)cc21 74374872 NLMDRIGOYXPADR-UHFFFAOYSA-N 324.380 2.724 0 3 DFAF Cc1ccccc1C(=O)N1C[C@H]2ON=C(c3ccccc3)[C@H]2C1 74378541 TVJAHCSBZANSAX-DLBZAZTESA-N 306.365 2.870 0 3 DFAF COC(=O)c1cccn1CCc1cc(OC)c(OC)c(OC)c1 40379311 ULWVUMJHBIBDJD-UHFFFAOYSA-N 319.357 2.543 0 1 DFAF Oc1c(-c2noc(Cc3ccccc3)n2)ncc2cccnc12 40848597 KZOPRHDWMBCDFC-UHFFFAOYSA-N 304.309 2.976 0 1 DFAF Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(F)cc2)n1 45169120 GKCGZLAXJLXSCN-UHFFFAOYSA-N 307.332 2.936 0 1 DFAF O=C1NC[C@H](c2c(F)cccc2F)N1c1ccn2ccnc2c1 198381520 BSKXNQHMQWUFNH-CYBMUJFWSA-N 314.295 2.883 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 261170025 SSQDVMAIIMMISV-UEMOZTBNSA-N 309.409 2.994 0 1 DFAF O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1 653885999 RZJWWNGMYMUPLH-HSALFYBXSA-N 314.473 2.886 0 1 DFAF CCCc1sc(N)nc1-c1nc2ccc(CCO)cc2[nH]1 587012250 ABFLUWCMKHHLFN-UHFFFAOYSA-N 302.403 2.756 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCCO4)s1 587022846 ZZLQEZQUWWSGMN-ZETCQYMHSA-N 303.343 2.511 0 1 DFAF CCOC(=O)c1cc[nH]c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587395373 BXWSBKJMFZDRAN-CQSZACIVSA-N 314.341 2.789 0 1 DFAF COc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cn1 587035193 NBNHZWJXXOLRJG-LBPRGKRZSA-N 301.371 2.885 0 1 DFAF CCOc1n[nH]c(-c2nc3cc(C)cnc3[nH]2)c1Br 586980415 XYJSRYDANIIRET-UHFFFAOYSA-N 322.166 2.818 0 1 DFAF N[C@@H](N=O)c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 957950710 TXZWYKQXGVYKAX-UONOGXRCSA-N 310.317 2.677 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1ccc(C)nn1)N(C)[C@@H](C)C2 962644598 YZACASGTDYJVMI-KPZWWZAWSA-N 313.401 2.768 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(C)c1cnc2[nH]cnc(Cl)c1-2 963073481 QEJRAYNNKRHZHS-INIZCTEOSA-N 313.792 2.676 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc(O)c(F)cc12 1772587278 HMMXUGABDMMBFW-UHFFFAOYSA-N 318.348 2.655 0 1 DFAF CCOC(=O)C1(CC2CC2)CCN(C(=O)c2ocnc2C)CC1 11842021 QGHVTUKXXXSMNZ-UHFFFAOYSA-N 320.389 2.569 0 3 DFAF COc1ccc(CC2=NO[C@@H](CNC(=O)CC(C)C)C2)cc1 11842065 RSBRZXHCQCXFIW-MRXNPFEDSA-N 304.390 2.545 0 1 DFAF CC(=O)Nc1ccccc1O[C@@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1 169303412 CQKUXIHJJBNVMQ-MCIONIFRSA-N 318.417 2.917 0 1 DFAF Cc1cccc(C)c1CNC(=O)n1sc2ncccc2c1=O 169711334 PWZMFJUOUGZAOX-UHFFFAOYSA-N 313.382 2.833 0 1 DFAF CCc1nc(NCC2CC2)c2nnn(Cc3ccccc3)c2n1 4967304 STZPAOAMCRRJEF-UHFFFAOYSA-N 308.389 2.654 0 3 DFAF COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(Cl)cc1 59722010 XGBUDELNFLLPIY-BVUBDWEXSA-N 323.820 2.617 0 3 DFAF Cc1nnn([C@H](CCN(C)C)c2ccc3cc(F)ccc3c2)n1 58590573 XLHBGLMPNFVKBD-QGZVFWFLSA-N 313.380 2.815 0 1 DFAF Cc1ccc([C@H]2N=c3ccccc3=C3Nc4ccccc4N32)o1 104012528 VWBPATGGCVBOSH-IBGZPJMESA-N 301.349 2.918 0 3 DFAF O=C1OC[C@H](c2ccc3c(c2)OCO3)N1c1ccc2nc[nH]c2c1 116828930 VZQAABIQFAOVLN-CQSZACIVSA-N 323.308 2.990 0 1 DFAF Cc1ccc([C@H](O)[C@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26008933 ZQCUPHXTIYEYEM-OALUTQOASA-N 323.396 2.516 0 1 DFAF CC[C@@H]1C(=O)N(CC(C)C)[C@H]2Sc3ccccc3N2C1=O 28768894 QRRDXYLTRSOOEM-BDJLRTHQSA-N 304.415 2.933 0 1 DFAF CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@H]3[C@H]2C1)OCO5 2356549560 GSMBWDIAFUWBMK-BIENJYKASA-N 323.348 2.800 0 1 DFAF O[C@H](COC1Cc2ccccc2C1)CN1CCc2ccccc2C1 219742703 QRGYSSLCZFORLE-FQEVSTJZSA-N 323.436 2.590 0 1 DFAF CCOc1ccccc1C[C@H](c1cccnc1)N1CCNCC1 36093244 FVLUAITUNFZGCJ-GOSISDBHSA-N 311.429 2.669 0 1 DFAF CN1CCN(C(=O)[C@]2(c3ccccc3)C[C@@H]2c2ccccc2)CC1 95556033 MLIHDSVHTICHFF-CTNGQTDRSA-N 320.436 2.886 0 1 DFAF CCOc1cc2nc(=S)n(CCOC)c(O)c2cc1OCC 253496855 QOIWQKJBPSLBSQ-UHFFFAOYSA-N 324.402 2.915 0 3 DFAF CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1 254134105 KWKMUTBWQNMORT-JOCQHMNTSA-N 311.389 2.841 0 1 DFAF Nc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)c2ccccc2n1 587254730 XMCSNRZXCOEXDD-UHFFFAOYSA-N 304.309 3.089 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(OC)cc3[nH]1)C2 587246970 KTBRKNSNTFZRQH-IBGZPJMESA-N 323.396 2.923 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CSc1nncs1)O2 587411236 BZOJJGVARYTUQU-CQSZACIVSA-N 321.427 2.945 0 1 DFAF COC(=O)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2n1 587174131 NAZFXVYBIFBJIQ-CYBMUJFWSA-N 313.288 2.560 0 1 DFAF COC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598347 XNIJLWXSKYNHJB-YOEHRIQHSA-N 300.310 2.759 0 1 DFAF Cc1ncn(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)c1C 587650582 OCLQFJFXKIMDMO-UHFFFAOYSA-N 303.387 2.682 0 1 DFAF Cc1sc2c(c1C)CCN[C@@]21C(=O)N(C)c2ccc(F)cc21 963033047 WRXCIAXPJBCJKY-QGZVFWFLSA-N 316.401 2.870 0 1 DFAF CCN(CC)C(=O)CCN[C@@H](C)Cc1c[nH]c2ccccc12 5807540 QXIZFJUBPMECID-AWEZNQCLSA-N 301.434 2.947 0 1 DFAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2O)cc1 169307673 QXHFLNOGYPOIBL-UHFFFAOYSA-N 318.325 2.658 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@H]1C[C@@H]2C=C[C@@H]1C2 169371186 JWPLOWRXWAAKTQ-UYHMYPTGSA-N 314.385 2.735 0 1 DFAF O=C(c1ccccc1)N1CCC[C@H](c2nc3cccnc3[nH]2)C1 1857612128 JZHLZZNVUDHUFP-AWEZNQCLSA-N 306.369 2.978 0 1 DFAF CCN(CC)C[C@H](CCc1ccccc1)N1CCN(C)CC1 28526823 XGFZKAGHYCTQJM-IBGZPJMESA-N 303.494 2.577 0 1 DFAF Nc1nc(-c2cocn2)nc2sc(CN3CC=CCC3)cc12 118593604 UKRNRNMDRCEQEN-UHFFFAOYSA-N 313.386 2.690 0 1 DFAF CC1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1 28866122 TULOOWRCQKUPEU-UHFFFAOYSA-N 319.355 2.875 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccnc1SC 2356851682 QINOZAOVSQJDTE-HZSPNIEDSA-N 319.474 2.654 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 34770372 PBLALJOWRGPTAX-XUGNFZLMSA-N 306.446 2.930 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@@]43C)[C@H]1CCC(=O)O2 40547973 YHIZTGNLTDPUHG-GDOWYXQVSA-N 322.445 2.656 0 1 DFAF COc1ccccc1-c1nc(N)nc2c1C(=O)c1ccccc1-2 49050508 JROZPIIZGDQZCP-UHFFFAOYSA-N 303.321 2.946 0 1 DFAF O=C(O)C(=O)CC(=O)c1sccc1Cc1cccc(F)c1 40743303 HZGGFOIMTJAROF-UHFFFAOYSA-N 306.314 2.705 0 1 DFAF COc1cc(CO)c(-c2cc3ccccc3c(=O)[nH]2)cc1OC 40935489 IYGSRGJXAFZADO-UHFFFAOYSA-N 311.337 2.705 0 1 DFAF CC(C)=CCc1c(O)c2c(c(C(=O)C(C)C)c1O)OC(=O)C2 238780651 JRPKKUNUGNXHLZ-UHFFFAOYSA-N 304.342 2.907 0 1 DFAF Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1 96258169 UEEUUMWQIRGNHM-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF COc1ccc2c(c1)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)CO2 96086332 ZBKQJCCSUWZZQH-DYVFJYSZSA-N 302.326 2.619 0 1 DFAF in-vitro CC(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 96178015 QGCKIFPOMOIDBK-UHFFFAOYSA-N 321.336 2.798 0 1 DFAF C[C@@H]1C[C@@](C)(O)Cc2ccc(CO)c(/C=C/C=C/C(=O)O)c21 96927719 YCMUDCYIDCEIAJ-ZTLZXXPXSA-N 302.370 2.634 0 1 DFAF Cn1nnc(O)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 653811084 FAQSXZZYCLVNNT-UHFFFAOYSA-N 310.313 2.565 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)cnn1CCF)O2 587381881 IIFGTENQPPMOMM-AWEZNQCLSA-N 303.337 2.758 0 1 DFAF CCOC(=O)C(=O)[C@@H]1CCCc2c1nc1cccc3c1c2CC3 587211430 GCPYXWPDSSHHAF-CQSZACIVSA-N 309.365 2.886 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2cc(F)ccc2[nH]1 586969319 VYEJUSMBWNNGQD-UHFFFAOYSA-N 303.318 2.941 0 1 DFAF O=C(CCc1nc2nc(Cl)c[nH]c-2n1)c1ccc(F)cc1 587164161 ZQMVZRYHDXCDIY-UHFFFAOYSA-N 304.712 2.913 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(C)cccc21 587402558 ZAKHFWHXFHFGSA-SFHVURJKSA-N 308.337 2.698 0 1 DFAF Nc1nnc(-c2ccc3[nH]cc(-c4cccc(=O)[nH]4)c3c2)s1 204768556 SIVHAPVFQQZNKB-UHFFFAOYSA-N 309.354 2.624 0 1 DFAF O[C@@H]1c2cc(Br)ccc2S[C@@H]1Cn1ccnc1 27411196 GCOCCPKNQCWDMQ-VXGBXAGGSA-N 311.204 2.854 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)[C@@H]3O 104377156 SSTASBUCOHAYRJ-MNNSSLHHSA-N 318.457 2.787 0 1 DFAF in-man Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc[nH]1 117587594 ZECLVEPTQPQIHX-UHFFFAOYSA-N 314.389 2.526 0 1 DFAF Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1 117568807 YZOZEZFNWLULHX-UHFFFAOYSA-N 324.388 2.950 0 1 DFAF C[C@@H](C1=C(O)[C@](C)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1 26842542 QEMFELKWQZBUPG-ADLMAVQZSA-N 317.385 2.832 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)C(C)C 2356838402 LZPFFKBGBPBJAW-XEZPLFJOSA-N 309.406 2.554 0 1 DFAF COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1C 14505319 SRVYQQAVHYJVJI-UHFFFAOYSA-N 302.326 2.936 0 1 DFAF biogenic c1c2c(cc3c1O[C@@H]1c4ccc5c(c4OC[C@@H]31)OCO5)OCO2 14763433 XEVNFKSGEIUCCG-ZUZCIYMTSA-N 312.277 2.754 0 1 DFAF biogenic CCOC(=O)C(=O)Nc1nc(-c2c(C)cc(C)cc2O)cs1 40503549 WGEPFEMPPFOKGJ-UHFFFAOYSA-N 320.370 2.634 0 1 DFAF Cc1c(-c2ccc(C(=O)NC(C)C)cc2)nnn1-c1cccnc1 45245810 MPLHTLQHEIOKHW-UHFFFAOYSA-N 321.384 2.776 0 1 DFAF O=C1O[C@@H]2COCC[C@@H]2N1c1ccc(C#Cc2ccccc2)cn1 144599326 BQWBRNVXMLRZND-DLBZAZTESA-N 320.348 2.596 0 1 DFAF N[C@H](Cc1cscn1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587029109 HUPWHODSNZMKCS-RXMQYKEDSA-N 316.283 2.818 0 1 DFAF COC(=O)C[C@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587398227 DFRSVDLEMCJORU-PIGZYNQJSA-N 303.358 2.644 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)[C@H](N1CCCCCC1)CCC3 587557223 HGHFBQZMSHIRNF-CYBMUJFWSA-N 314.389 2.689 0 1 DFAF O=C(c1cccc(F)c1)n1ncc2ccc(Cl)cc2c1=O 587651304 HBGGGDNGSUINPO-UHFFFAOYSA-N 302.692 2.878 0 1 DFAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586914527 WFKJHJZROCIUCJ-SWLSCSKDSA-N 301.390 2.937 0 1 DFAF Oc1nc(S)nc2[nH]c(COC/C=C\c3ccccc3)nc12 587780733 GQUMXBMEJUPTNJ-DAXSKMNVSA-N 314.370 2.577 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2csc([C@H]3CCOC3)n2)cc1 587924038 ADXFQNBSIYBKHC-NSHDSACASA-N 324.427 2.686 0 1 DFAF NS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587216599 GUZRQBPBVFVRML-UHFFFAOYSA-N 310.378 2.648 0 1 DFAF Cc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1C 587142038 KBHCOBHOPNWCPH-UHFFFAOYSA-N 319.361 2.633 0 1 DFAF CN1CCc2c(Br)cccc2[C@]1(C)c1cc[nH]n1 963278299 AGVMCBGEIFSXCU-CQSZACIVSA-N 306.207 2.924 0 1 DFAF Cc1nc2nc(N[C@H](C)c3cccc(Cl)c3)[nH]n2c(=O)c1C 1772604093 FIIGVWUFAZDOAP-SNVBAGLBSA-N 317.780 2.861 0 1 DFAF Fc1cnccc1-c1nnc2n1N=C(c1ccccc1)CS2 1772657909 JQEYANWSQMXMBC-UHFFFAOYSA-N 311.345 2.837 0 1 DFAF O=C(O)CCn1c(=O)oc2cc(C(F)(F)F)c(Cl)cc21 1772615825 AYCXFZIANBOICC-UHFFFAOYSA-N 309.627 2.741 0 1 DFAF CC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 13447977 NYFSQPDQLFFBRA-RVZJWNSFSA-N 323.440 2.952 0 1 DFAF O=C(O)Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21 169342604 KUMAHQYCJGIISN-JXMROGBWSA-N 324.311 2.791 0 1 DFAF O=C1CC(Cl)=NC(=O)N1c1ccc(Br)cc1 206495395 YEWPEXMJXMTBPR-UHFFFAOYSA-N 301.527 2.943 0 3 DFAF O=C1NN=C([C@@H]2CCc3nc(-c4ccccc4)oc3C2)[C@@H]2C[C@H]12 168883135 SESDLRSMCXMCKI-UPJWGTAASA-N 307.353 2.568 0 1 DFAF C[C@@H](Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccncc1 1857561948 IMKBLHYHDBBTHT-LLVKDONJSA-N 317.356 2.983 0 1 DFAF COC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C 1533682 CIWXQTBZLQJKOK-UHFFFAOYSA-N 315.391 2.913 0 1 DFAF C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3c(O)cccc3F)CCN12 26283151 KRXIFRYKYUESJO-FRRDWIJNSA-N 306.381 2.667 0 1 DFAF CCCCN(C=O)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 2356826123 HHTIEQGGENQCLN-QGZVFWFLSA-N 317.433 2.830 0 1 DFAF CNC(=O)C[C@H]1C(=O)N(c2ccccc2)C[C@@H]1Cc1ccccc1 61923224 MINYYIJJYFSQDK-FUHWJXTLSA-N 322.408 2.644 0 3 DFAF COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl 39303655 DYZSIJVHZUPIAP-UHFFFAOYSA-N 319.744 2.870 0 1 DFAF COC(=O)c1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)C 71329804 LUWFHAOFOWRQLH-UHFFFAOYSA-N 324.789 2.952 0 1 DFAF Nc1nc(OCc2ccc(Cl)c(Cl)c2)c2nc[nH]c2n1 95602809 JTTIDSWLLBZZPG-UHFFFAOYSA-N 310.144 2.821 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(C1)C(=O)C[C@@H]23 238736590 BSGGRZQAABTTBE-BCSRKTLWSA-N 302.414 2.914 0 1 DFAF Cc1cc(C)cc(N2C(=O)CS(=O)(=O)[C@@H]2c2ccccc2)c1 95784955 LSNQJVRPDPDVTB-QGZVFWFLSA-N 315.394 2.764 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 247656165 PIXFHVWJOVNKQK-UOUMURJOSA-N 306.446 2.930 0 1 DFAF COc1cccc([C@@H]2N(c3nccs3)C(=O)[C@@H]3CCCN32)c1 250452639 XEOSKOVWOFNURP-KBPBESRZSA-N 315.398 2.662 0 1 DFAF CCCc1cnc(N)c(CNC(=O)Nc2ccccc2Cl)n1 473154763 LNIXLGLODRSESM-UHFFFAOYSA-N 319.796 2.986 0 1 DFAF Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3sccc3C)C2)n1 299843488 SGQZEUFMNHYHRD-MELADBBJSA-N 319.430 2.895 0 1 DFAF COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1N 653872959 BLVRSUYIXGJLDU-WEVVVXLNSA-N 313.353 2.782 0 1 DFAF N[C@H](Cc1nc2c(Cl)ncnc2[nH]1)c1ccccc1Cl 587055454 CRFLWYKZDFKKIB-SECBINFHSA-N 308.172 2.902 0 1 DFAF COc1ccc(/C=C/Cc2nc3cc(N)ncc3[nH]2)c(OC)c1 587930688 UIYSFXBVIBOUAW-ONEGZZNKSA-N 310.357 2.813 0 1 DFAF Oc1cccc2c1OCC(c1nc3nc(Cl)c[nH]c-3n1)=C2 586906882 AVNIASFZAPQPGP-UHFFFAOYSA-N 300.705 2.597 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc2c(c1)OCCO2 587652783 JWTWDFOTLRYFGF-UHFFFAOYSA-N 314.728 2.810 0 1 DFAF Cc1cc(OCc2ccccc2)n(-c2cc(C(=O)O)ccn2)n1 146769991 OKWTXEOPPSGVKX-UHFFFAOYSA-N 309.325 2.853 0 1 DFAF OCCNc1nc(Nc2cccc(F)c2)nc2ccsc12 1772634195 VRSXHEKHVFTWKL-UHFFFAOYSA-N 304.350 2.978 0 1 DFAF CN(C)CCOC(=O)C1=C(Cc2ccccn2)c2ccccc2C1 13493502 RRBBABSWMAZZDG-UHFFFAOYSA-N 322.408 2.739 0 1 DFAF COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12 13761047 OEYYBTWYWCTDKU-UHFFFAOYSA-N 322.412 2.503 0 1 DFAF O=C(c1cccs1)N1[C@@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 101622001 AZGZTHFXQSREDM-ZIAGYGMSSA-N 314.410 2.798 0 1 DFAF COC(=O)c1ccc(OC)c(C/C=C(\C)CCC(=O)O)c1O 27633280 MFQJXYWZRHRKQL-ONNFQVAWSA-N 308.330 2.541 0 1 DFAF CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C(C)(C)C 28133788 BFUINHKCIJUXBQ-UHFFFAOYSA-N 321.808 2.808 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CO)C(=O)CC[C@H]12 15046127 IXZHIICSNOPYOQ-COXZCFCISA-N 306.446 2.932 0 1 DFAF biogenic COc1ccc(C(NN(C)C)=C2C(=O)c3ccccc3C2=O)cc1 138389404 QYMKMAYHOONYIE-UHFFFAOYSA-N 322.364 2.552 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)[C@H]2C 238788651 YFEJXLBNQRNBGS-WIVTXXNASA-N 302.326 2.710 0 1 DFAF NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3 141631494 DQGGMPPKUQLGMY-UHFFFAOYSA-N 310.401 2.898 0 1 DFAF Cc1ncsc1CCc1nc2cc3c(cc2[nH]1)OCCO3 587028627 XSHKWOGENJEGMQ-UHFFFAOYSA-N 301.371 2.884 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccnc(Cl)c2[nH]1 587094728 ULULUDXZMWEAFC-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF CC(C)CCNC(=S)n1ncc2ccc(Cl)cc2c1=O 587654531 LFZPFGJYLGKMFJ-UHFFFAOYSA-N 309.822 2.819 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)C[C@@H]2Nc3ccccc3NC2=O)[C@@H]1C 13147281 KXUMMGRAULKKMW-VLXAULBPSA-N 315.417 2.750 0 1 DFAF COc1cc(-c2ccc(OC)c(OC)c2OC)cc(C=O)c1O 169699584 WENQXHLBYMOBJK-UHFFFAOYSA-N 318.325 2.906 0 1 DFAF CC1(C)CN(c2cc(-c3ccncc3)nc3cnccc23)CCN1 1857613486 DAAOLLLUQQMXHY-UHFFFAOYSA-N 319.412 2.880 0 1 DFAF Cc1cnc(CNC(=O)[C@H]2[C@H](c3ccc(F)cc3)C2(C)C)cn1 1857758533 SERZGWBNFYEIJI-JKSUJKDBSA-N 313.376 2.980 0 1 DFAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)C1CCC1)C2 2356318114 SBINRGXQUMBHOC-OAHLLOKOSA-N 314.385 2.853 0 1 DFAF CC1=CC(=CCCCN2CCCC[C@]23C=C(C)C(=O)O3)OC1=O 2356382650 IMWDTVAWMRQOGN-SFHVURJKSA-N 317.385 2.839 0 1 DFAF O=C(O)CCc1c(C(=O)O)[nH]c2cccc(Br)c12 103297409 IYQYMJSPJGTPKN-UHFFFAOYSA-N 312.119 2.646 0 1 DFAF Cn1cc(C(=O)c2ccc(-n3ccnc3)cc2)cc1/C=C/C(=O)O 26729481 AIHKXFGOCORROX-VOTSOKGWSA-N 321.336 2.540 0 1 DFAF O=C1CS[C@@H](c2cc(O)cc(O)c2)N1c1ccc(O)cc1 96915204 UPZDZVPTSGJXLC-HNNXBMFYSA-N 303.339 2.582 0 1 DFAF O=C(NCCCOc1ccccc1)OCCCc1c[nH]cn1 96915511 WZUATPVPGCCNQR-UHFFFAOYSA-N 303.362 2.538 0 1 DFAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OC)cc1 617957318 GURYGJPKPDMVFV-BSHRGCEOSA-N 306.387 2.891 0 1 DFAF Nc1c(-c2nc3nc(Cl)c[nH]c-3n2)cnc2c(F)cccc12 587176182 GWLAYKQWRSXJIZ-UHFFFAOYSA-N 314.711 2.894 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1c1nc(C)no1)O2 587394836 KJDXGBMYFXQWIJ-YVEFUNNKSA-N 313.357 2.940 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3nc(Cl)c[nH]c-3n2)cc1 587935246 HIHQPPBWXQOTAP-PELKAZGASA-N 318.764 2.804 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3ccc(CO)cc3[nH]2)c1C 587238522 BVQKLDGADYNVKH-UHFFFAOYSA-N 309.369 2.853 0 1 DFAF CC(C)Cc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)n[nH]1 963027388 NWOJWAMJYSJQKH-CWTRNNRKSA-N 324.428 2.751 0 1 DFAF C/C(=C\[C@H](C)C[C@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 13356574 ZFJQEOCQSGFKLB-OKVKAYSFSA-N 319.401 2.896 0 1 DFAF CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(F)cc2)n1 13862370 PYIZWFYPDYZLHA-HTXNQAPBSA-N 311.316 2.883 0 1 DFAF CC=CC[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1CC 2356439092 DGTXWIIFBBXJAA-CNRFMZSYSA-N 310.434 2.845 0 1 DFAF O=C(O)CCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1 4167845 YGSCKUYLISSCMG-UHFFFAOYSA-N 315.354 2.866 0 1 DFAF CCCn1c(C)nc2c(NC[C@H]3CCCN3CC)nc(C)nc21 7991874 HPPWIBBJIIGNMQ-CQSZACIVSA-N 316.453 2.749 0 1 DFAF CC(C)(C)C(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1 26574341 HZVSCDJHHKVGGO-UHFFFAOYSA-N 313.400 2.500 0 1 DFAF CCN(C)[C@H](C)CN1CCc2c(c(=O)oc3cc(C)ccc23)C1 27735989 HVVWUWQWZONEDI-CQSZACIVSA-N 314.429 2.800 0 1 DFAF CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)CC1 61905498 OJHUWALALVOLLL-GFCCVEGCSA-N 308.809 2.718 0 3 DFAF Cc1cc(-c2cn(C)nc2Cc2ccccc2)nn2c(C)nnc12 213525478 PGRAQUIWGZXESN-UHFFFAOYSA-N 318.384 2.732 0 1 DFAF COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2 96900501 CREVKPZAPMYUJW-ZIAGYGMSSA-N 301.308 2.853 0 1 DFAF Cc1ccccc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21 299833021 UXTXRVSXYRFEIE-UHFFFAOYSA-N 317.352 2.563 0 1 DFAF Nc1cc2nc(-c3ccc(Br)cc3F)[nH]c2cn1 587143152 YEDKEPVNSURCSY-UHFFFAOYSA-N 307.126 3.109 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]1OC1CCC1)[C@@H](C2)C3=O 587440898 DFKDRUAVMPIDGY-DHSIGJKJSA-N 300.354 2.913 0 1 DFAF Nc1ncnc2[nH]c(-c3ccccc3OCc3cscn3)nc12 587029125 IGOZWNAWKAKMDI-UHFFFAOYSA-N 324.369 2.638 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2ccc(CCO)cc2[nH]1 586963319 ZTNONZFMBCXRCF-JTQLQIEISA-N 300.387 2.741 0 1 DFAF O=C1c2ccc(O)cc2O[C@]2(CCNC2)[C@H]1c1ccc(F)cc1 587345639 JDXIURIOKUXGNU-WMZOPIPTSA-N 313.328 2.622 0 1 DFAF COc1cc(Cl)cc(-c2ccc3c(O)nc(O)nc3n2)c1 587368309 GUSHLLCRKHPACF-UHFFFAOYSA-N 303.705 2.765 0 1 DFAF COCCn1cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587391404 RIGKKAKVXYZYMB-INIZCTEOSA-N 300.358 2.732 0 1 DFAF CCOC(=O)[C@@]1(CC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962620873 AKNCNPXXSBQOOQ-KZULUSFZSA-N 321.417 2.749 0 1 DFAF COCCN1CCC[C@]2(CCN(Cc3ccc(C)s3)C2)C1=O 12761779 DRFUOSLQDFNCTK-QGZVFWFLSA-N 322.474 2.517 0 1 DFAF [11CH3]N1[C@H]2CC[C@@H]1[C@@H](c1cncc(I)c1)C2 169354281 XHANNERZOZVNJM-FFWYASFGSA-N 313.170 2.636 0 1 DFAF COc1ccc2c(c1)[C@@H](/C=C/c1ccccc1)[C@@H]([C@@H](O)CO)O2 169356299 UESHQFMAZLOOKG-OFLWAIFISA-N 312.365 2.606 0 1 DFAF CSc1nn(-c2cc(F)ccc2Cl)c2nc(C)[nH]c(=O)c12 28458254 PONDDBGXYLNKQY-UHFFFAOYSA-N 324.768 2.932 0 1 DFAF COc1cc(C)ccc1C(=O)N(C)c1ccc(NC(=N)N)cc1 26168038 QNUJARAPQIXFAE-UHFFFAOYSA-N 312.373 2.586 0 1 DFAF CN1C(=O)[C@H]2C[C@@H](CN2Cc2cccs2)Oc2ccccc21 2356307013 VULQWMQAWIELDR-SWLSCSKDSA-N 314.410 2.746 0 1 DFAF COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1 29471794 HGAQACVANZGWKA-KBXCAEBGSA-N 313.397 2.727 0 1 DFAF CC(=O)N1CCC(NC(=O)NC2CCC(C(C)(C)C)CC2)CC1 66074700 CBNYJAMKRPHORH-UHFFFAOYSA-N 323.481 2.901 0 1 DFAF CCCC(=O)N[C@H](c1cccc2ccccc12)P(=O)(O)O 71341476 QCRUDAFAXCRCPE-HNNXBMFYSA-N 307.286 2.932 0 1 DFAF O=C(C1CCC1)N1CCC[C@H](c2nc(-c3ccccn3)no2)C1 71341959 WLKJRCMNWNONOP-ZDUSSCGKSA-N 312.373 2.638 0 1 DFAF Cc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1 40865764 UUNZESIYFMFDGC-UHFFFAOYSA-N 313.382 2.646 0 1 DFAF COc1nc(Cc2ccccc2)c(=O)n(O)c1Cc1ccccc1 85598386 PPHIGQTVJPNESQ-UHFFFAOYSA-N 322.364 2.671 0 1 DFAF CN1C(=O)N(c2cnc(C#Cc3ccccc3)cn2)CCC1(C)C 143939016 DWYFSALUWXZUFR-UHFFFAOYSA-N 320.396 2.917 0 1 DFAF COc1ccc2c3c1CN(C(=O)N(C)C)CC3=CC(C)(C)CO2 299868364 RFHKFVREAFKTSO-UHFFFAOYSA-N 316.401 2.994 0 1 DFAF O=C(/C=C\c1nc2cc3c(cc2[nH]1)OCO3)Nc1ccccc1 587243116 ARKKIRUFPPQXNJ-SREVYHEPSA-N 307.309 2.944 0 1 DFAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c(O)ncnc2[nH]1 587926117 HQMMMQBFXMMKEJ-JTQLQIEISA-N 314.345 2.618 0 1 DFAF O=C(CCc1cccnc1)n1ncc2ccc(Cl)cc2c1=O 587651857 GDEPCVLWVJMZGI-UHFFFAOYSA-N 313.744 2.718 0 1 DFAF CC[C@@H](C)OC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437962 BUKAPCXLDQKJJV-ZEWFUEFWSA-N 318.369 2.933 0 1 DFAF COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2cc(F)ccc12 587637076 USMJSANGYFTXSX-UHFFFAOYSA-N 302.261 2.626 0 1 DFAF N=c1[nH]c2nc(-c3ccc(Cl)c(Cl)n3)nc-2c(Cl)[nH]1 587085129 YTGUBTODEMEVIR-UHFFFAOYSA-N 315.551 2.739 0 1 DFAF Cc1cncc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587043481 RJWONBPBPANEFM-NSHDSACASA-N 304.419 2.886 0 1 DFAF C[C@@H]1C[C@@H]1C(=O)c1c(CO)oc2cc(Br)cnc12 587276661 PUYAHCRYLXNSIR-SVRRBLITSA-N 310.147 2.921 0 1 DFAF Nc1ccc(Cc2nc3cc(F)cc(Br)c3[nH]2)cn1 587254591 OQGFAYAFCNHHMZ-UHFFFAOYSA-N 321.153 3.033 0 1 DFAF CC[C@@H]1CC[C@]2(N[C@@H](C)Cc3c(OC)ccc(OC)c32)[C@H](N)C1 963612696 TUQKQPLEUGNTPS-TZOHYUNLSA-N 318.461 2.971 0 1 DFAF Nc1ncc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cn1 962989818 APHBNXYCMHQGPC-MRXNPFEDSA-N 323.425 2.663 0 1 DFAF O=c1ccc2c(n1-c1ccc(Br)cc1)CCC[C@H]2O 1772656244 MMSRZFWOXJHBTE-CQSZACIVSA-N 320.186 2.970 0 1 DFAF c1cc(-c2cncnc2)cc(-c2ccn(C[C@@H]3CCNC3)n2)c1 19840477 UTUYZKHJWZCMQI-CQSZACIVSA-N 305.385 2.617 0 1 DFAF Fc1ccc([C@H]2[C@H](c3ccncc3)N[C@@H]3SCCN32)cc1 169299249 XGMVHNIBSBJMQP-JYJNAYRXSA-N 301.390 2.939 0 1 DFAF CCOC(=O)C1=C[C@@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318760 ROHXCJVRYKHGGD-CYBMUJFWSA-N 319.401 2.531 0 1 DFAF N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1 169330672 JNQUYFYYPYBHBX-UHFFFAOYSA-N 321.340 2.899 0 1 DFAF CC(C)(C)NC[C@@H](O)COC(=O)c1cccc2ccccc12 25972848 QLTIZZQIVVEWOV-CQSZACIVSA-N 301.386 2.746 0 1 DFAF COc1cc2cc(C3=NNC(=O)C[C@@H]3C)sc2cc1OC 4404 KIYDKXDCNSPKQQ-QMMMGPOBSA-N 304.371 2.779 0 1 DFAF investigational CCN1CCC[C@@H]1CNC(=O)c1cccc2c1SCCC2=O 6841509 LKBWNFFROIBIID-GFCCVEGCSA-N 318.442 2.579 0 1 DFAF CNCCCCc1n[nH]c(N)c1-c1nc2ccccc2s1 114399414 HFZPNGAWYOMYLL-UHFFFAOYSA-N 301.419 2.811 0 1 DFAF N[C@H]1CN(c2ccncc2)CC[C@@H]1c1cc(F)c(F)cc1F 28707304 UFRKWKBDNOKBSE-BZNIZROVSA-N 307.319 2.820 0 1 DFAF COc1ccc(C(=O)CSc2cc(O)ccc2O)cc1O 2356316623 CEHJJUJNOKVBNM-UHFFFAOYSA-N 306.339 2.787 0 1 DFAF CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12 26381722 AFSDRTXSPIZEMA-QAPCUYQASA-N 317.433 2.943 0 1 DFAF [O-][n+]1nc2c(-c3ccoc3)cnn2c2cc(C(F)(F)F)ccc21 64448555 KKWUHWBOCSZOTN-UHFFFAOYSA-N 320.230 2.795 0 1 DFAF CC(=O)c1cc(C[C@@H](O)C(C)(C)O)c2oc(C(C)(C)O)cc2c1 13306501 UOUTYTLMJXBAIR-CQSZACIVSA-N 320.385 2.537 0 1 DFAF biogenic Nc1ncnc2c1c(Oc1cccc(Cl)n1)nn2C1CC1 1911573533 LVLIXHUBAYPRGT-UHFFFAOYSA-N 302.725 2.584 0 1 DFAF CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C 49047292 WYSWMHFXVFMYFI-CYBMUJFWSA-N 312.435 2.735 0 1 DFAF in-vitro CC[C@@H]1c2cc(OC)ccc2Cc2cc3c(O)nc(O)nc3nc21 587561696 VHMAAQHJGBHVAP-GFCCVEGCSA-N 323.352 2.891 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](C(=O)O)CC1)O2 587402816 CRRARPQIRNEHPO-APPDUMDISA-N 303.358 2.946 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3nc(N)oc3c1)O2 587389561 LIEDDJAVKPVUFR-CQSZACIVSA-N 309.325 3.007 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)s1 587020846 BSQZUNFGYAYJEB-YFKPBYRVSA-N 307.306 2.577 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C(=O)O)co1)[C@@H](C2)C3=O 587451868 BXAQTMLSPHEWLB-APPDUMDISA-N 314.293 2.649 0 1 DFAF CCOC(=O)C[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440287 FXLOZLGVQWKIPL-ACJLOTCBSA-N 316.353 2.545 0 1 DFAF COc1ccc2c(c1)C[C@@]1(C2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443065 OGIQEXQZPAHJRW-OXQOHEQNSA-N 322.360 2.989 0 1 DFAF OCCCNc1nn2c(-c3ccccc3Cl)cnc2s1 117609956 FMLTWDBTXXTMMB-UHFFFAOYSA-N 308.794 2.906 0 1 DFAF COc1ccc(SC(=S)NCCCC[S@](C)=O)cc1 1857765302 FTIJPYMJZVWGBX-IBGZPJMESA-N 317.501 2.821 0 1 DFAF O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1 1857745887 CRKMXHLUZCJURN-UHFFFAOYSA-N 317.776 2.832 0 1 DFAF CC(=O)NC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103174530 MSMFATFCLWGZMD-JTQLQIEISA-N 313.188 2.505 0 1 DFAF CCCNC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1 29403053 BKJUTYVVKPVNAU-UHFFFAOYSA-N 300.362 2.720 0 1 DFAF CC=C1CO[C@H](O)[C@H]2[C@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C 2356496189 FEDYHEMKHJSLQB-XQRAHMFLSA-N 324.424 2.997 0 1 DFAF O=C(O)c1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nn2)cc1 75495315 YCABVNLFUPEMIG-UHFFFAOYSA-N 310.269 2.541 0 1 DFAF CCOC(=O)c1c[nH]c2c(sc3cc(OC)ccc32)c1=O 45195663 QQFLDXVIJDQQCO-UHFFFAOYSA-N 303.339 2.928 0 1 DFAF CCCNC(=O)C[C@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC 25427254 NMOYOYGXWMXGEJ-UONOGXRCSA-N 306.406 2.684 0 1 DFAF biogenic C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc[nH]n2)N1 587795881 OXTLFMPOMDOXFC-WPPNPWJKSA-N 310.170 2.935 0 1 DFAF COc1cccc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1O 587787496 VEQTTWWUKQXWJP-UHFFFAOYSA-N 311.341 2.646 0 1 DFAF Nc1cc(C(=O)O)cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587249640 QBSCPFDTGMEMRG-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF CNc1c(-c2ccc(O)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650663 QDWUBDVTZUFDDD-UHFFFAOYSA-N 316.382 2.986 0 1 DFAF CCOC(=O)[C@@H](CC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401255 VDNYNAKKQWPJMU-PXAZEXFGSA-N 305.374 2.890 0 1 DFAF N=c1[nH]cc2nc(-c3cccc(-c4ccccc4CO)c3)nc-2[nH]1 586895152 RGVHALXKNDNKPD-UHFFFAOYSA-N 317.352 2.543 0 1 DFAF Cc1cc2c(cc1O)[C@]1(CCC[C@@H]1C(C)C)N[C@H](C(=O)O)C2 963527650 PWRYCRDRXFBJEV-QIIPPGSGSA-N 303.402 2.951 0 1 DFAF OC[C@@H](C/C=C/c1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 14761317 HPWAVLBKHKUIQJ-CYFVHWSXSA-N 300.354 2.843 0 1 DFAF biogenic,in-vitro O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1 14945993 ALEHPEWAKSJMDC-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF O=C(NCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12 14979736 XYUSEFZYZNUSRG-UHFFFAOYSA-N 323.396 2.958 0 1 DFAF CCCC1=Nc2ncnn2[C@@H](c2ccco2)[C@@H]1C(=O)OCC 169690771 RDMYLTKVTJWXIS-OLZOCXBDSA-N 302.334 2.526 0 1 DFAF O=C(CCN1CCCCC1)c1cc2ccc(O)cc2oc1=O 1857594451 SYRPFXWOXAIILI-UHFFFAOYSA-N 301.342 2.557 0 1 DFAF CCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c(=O)c2c1 4169856 GKGHGWCEXGZXRH-UHFFFAOYSA-N 313.378 2.923 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)NCCN(CC)CC 4213536 DNNVIAYBNBLCAH-KRWDZBQOSA-N 311.470 2.807 0 1 DFAF Cc1cccc(NC2=CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1 101182109 LDXOTIIVQFLMCU-NSHDSACASA-N 311.341 2.668 0 1 DFAF CCCC1=Nc2ncnn2[C@H](c2ccncc2)/C1=C(\O)OCC 101721530 GUNRFHXLHYVDGP-SXWSKBOKSA-N 313.361 2.955 0 1 DFAF CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1ccccc1Cl 103293948 BSDWMNDPIHBJCF-OAHLLOKOSA-N 301.733 2.974 0 1 DFAF CN(C)C1CCN(CCc2c(CO)sc3ccccc23)CC1 27527084 CZCXXGGRDZNOIA-UHFFFAOYSA-N 318.486 2.962 0 1 DFAF COc1cc(C)c(S(=O)(=O)Nc2c(C)n[nH]c2C)c(C)c1C 73199351 LNGJCXYOMKJOMV-UHFFFAOYSA-N 323.418 2.761 0 1 DFAF CC(=O)O[C@@H]1CC2=CCC[C@@](C)(OC2=O)[C@H](O)CC(C)(C)C1 2356754232 PDWBJDXKOHWKOI-CKEIUWERSA-N 310.390 2.511 0 1 DFAF Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1 49046045 PVRYQEGJMHZJRA-HOTGVXAUSA-N 319.412 2.826 0 1 DFAF N=C(NCCCc1c[nH]cn1)NC(=O)CCCC1CCCCC1 45496222 WKXIZVSDLMORMY-UHFFFAOYSA-N 319.453 2.733 0 1 DFAF COc1cc2c(=O)[nH]c(-c3ccccc3)nc2c(OC)c1OC 45817686 COQLCQBAUUTTKB-UHFFFAOYSA-N 312.325 2.616 0 1 DFAF Cc1nc(CC(=O)c2cc(Oc3cncnc3)ccn2)ccc1F 96178204 FQUKYPBMNGRFEM-UHFFFAOYSA-N 324.315 2.932 0 1 DFAF Cc1nc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n[nH]1 299805851 PASVZMRRFAPOKE-HDJSIYSDSA-N 309.417 2.993 0 1 DFAF CS(=O)(=O)c1ccc(-n2cc(-c3ccc(O)cc3)cn2)cc1 653884681 YOCDQSHSKJBCGC-UHFFFAOYSA-N 314.366 2.648 0 1 DFAF FC(F)(F)c1nc2ccc(-c3nc4ncc[nH]c-4n3)cc2[nH]1 587120657 RTQLTLDAFZWMSA-UHFFFAOYSA-N 304.235 2.867 0 1 DFAF CN(C)c1ncccc1-c1nc2c(Br)cncc2[nH]1 587195876 MGFQJLVPTORABA-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF COc1ccc2c(c1)C[C@]1(C2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443071 OGIQEXQZPAHJRW-UZLBHIALSA-N 322.360 2.989 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c12 587117695 KZBMJPMBIVRWIW-UHFFFAOYSA-N 324.262 2.769 0 1 DFAF COC(=O)c1cccc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587242617 VUSBZUIBFBLKDU-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(N)ncc2[nH]1 587026401 CZBAHGPEVYNYFM-UHFFFAOYSA-N 311.370 3.156 0 1 DFAF CCOC(=O)c1[nH]ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587395719 GRENYWSLCBRIJH-AWEZNQCLSA-N 314.341 2.789 0 1 DFAF C[C@@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894292 IHFGNDFBMHDCGN-XJKSGUPXSA-N 320.751 2.737 0 1 DFAF CCOC(=O)[C@@]1(CC(=O)C(C)C)NCCc2cc(C)c(F)cc21 962088599 GOBRJASTQIATMA-SFHVURJKSA-N 321.392 2.653 0 1 DFAF COc1ccc(OC)c([C@H]2NCCc3c2c(C(C)C)nn3C)c1 962915662 ASCAHTWTCSVFHH-GOSISDBHSA-N 315.417 2.796 0 1 DFAF Cc1cc2c(cc1O)[C@]1(CCC[C@@H]1CCF)N[C@H](C(=O)O)C2 963494157 XVPLOPDFQNPTLM-HACGYAERSA-N 307.365 2.655 0 1 DFAF CCC[C@@H]1CC[C@@](CCC)(n2c(=O)[nH]c3nc[nH]c3c2=O)C1 144261587 KDVDHEFNRCQNIQ-BDJLRTHQSA-N 304.394 2.509 0 1 DFAF COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1 169686663 MAFHGZDSCIQJNB-UHFFFAOYSA-N 311.341 2.904 0 1 DFAF COc1cc(-n2c(O)c3c(c2O)CC=CC3)cc(OC)c1OC 169724803 HKDMCINAXZWWPG-UHFFFAOYSA-N 317.341 2.569 0 1 DFAF CN(C)CCNC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21 28245186 IAVVJRZRDIWUJA-DTQAZKPQSA-N 319.408 2.697 0 1 DFAF CCN1CCC[C@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 20575407 ICWDWHAIZVWIDH-HNNXBMFYSA-N 322.412 2.930 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2c(F)cccc2F)C1 61927336 YHMJHEBVYYNGQR-INIZCTEOSA-N 311.328 2.770 0 3 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)[C@@H]1O)[C@H]32 2356852544 QQRAXYBEAFXONH-JENIJYKNSA-N 310.397 2.745 0 1 DFAF COc1cc([C@@H]2CC(c3ccco3)=NN2C(C)=O)ccc1O 66073637 BCXFIAXGMJGECH-ZDUSSCGKSA-N 300.314 2.691 0 1 DFAF COc1cc2c(cc1O)[C@H]1Oc3c(ccc(OC)c3O)[C@H]1CO2 3200800 VAQJBUHMKPFSRD-QLJPJBMISA-N 316.309 2.725 0 1 DFAF biogenic Cc1cc2nc(C)c(CN3CCN(c4ccccc4)CC3)n2cn1 43122626 XKQNMPBMOWHMRZ-UHFFFAOYSA-N 321.428 2.668 0 1 DFAF Cc1ccnc(C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)c1 223508294 RCSZRAZYODBLQN-CYBMUJFWSA-N 318.760 2.989 0 1 DFAF CSc1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 40564301 ADGLMIDNYWKXGU-SFHVURJKSA-N 310.422 2.872 0 1 DFAF C/C=C1/CN[C@@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@@H]2C(=O)OC 238787599 UIAQMVWTUPATMZ-GIWQZMOGSA-N 324.424 2.980 0 1 DFAF O=CN1c2ccccc2[C@@]23CCN4CC=CC5(CCC12CC5)[C@H]43 238778708 CTFLKWWBUDJOMO-DCCYDQLOSA-N 306.409 2.858 0 1 DFAF CC[S@@](=O)C(=O)N(CCCC[S@](C)=O)C1CCCCC1 96931498 COYPRTRJKIPMNO-UXHICEINSA-N 321.508 2.668 0 1 DFAF CC[C@]1(O)C[C@@H]2CC(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42 473165193 AEVSWHAHLKOISK-WILYLXEWSA-N 310.397 2.745 0 1 DFAF COc1nn2cc(-c3nc4cc(F)c(F)cc4o3)nc2s1 653684758 HGCWIIGNAMSNMU-UHFFFAOYSA-N 308.269 2.886 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)[C@@H]3CCC[C@@H]31)O2 587398900 JFIDLHFJYJHKPH-JOQOYGCGSA-N 300.402 2.785 0 1 DFAF CCO[C@@H](C)c1nc(C)c(-c2nc3cnnc(O)c3[nH]2)s1 587013938 DANTYERADCKFLB-ZETCQYMHSA-N 305.363 2.588 0 1 DFAF Cc1nccc2[nH]c(CCNC(=O)OCc3ccccc3)nc12 587228255 LJMUUJQUQHWRIH-UHFFFAOYSA-N 310.357 2.735 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(N)=S)N1 587842495 FTMSJHUVGUXQLN-PWCHPLFNSA-N 317.227 2.624 0 1 DFAF CCC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2)cn1N 13145031 PLPCLAOEGGMJPZ-GFCCVEGCSA-N 318.446 2.661 0 3 DFAF O=C(O)CCSCC(=O)COc1ccc2ccccc2c1 13472814 FNRZQORTJHPGMM-UHFFFAOYSA-N 304.367 2.996 0 1 DFAF N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1 2047485 NLBDETRVUYOIHQ-UHFFFAOYSA-N 318.380 2.835 0 1 DFAF in-vivo CCNCC(=O)Nc1cccc2c1CN(C)C[C@H]2c1ccccc1 28219374 ZHOUQFXQGZXTBY-KRWDZBQOSA-N 323.440 2.812 0 1 DFAF CCc1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1 43202110 HNXOSEYAHXEERE-UHFFFAOYSA-N 319.372 2.565 0 1 DFAF Cc1ccc(COc2ccc3c(c2)CCCc2n[nH]c(=O)n2-3)cc1 71318899 SXGOSRCJVRJXAI-UHFFFAOYSA-N 321.380 2.937 0 1 DFAF O=C(O)C[C@]1(c2ccc(F)cc2)[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@H]3O 101450615 KOZSZPHYRMXVGE-TXLFRPAHSA-N 304.361 2.965 0 1 DFAF CNC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 169320861 SYJDJRKITVWNRT-UHFFFAOYSA-N 313.353 2.517 0 1 DFAF Cc1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2n1 586968046 JPWVJQPQBMQJRT-UHFFFAOYSA-N 300.343 2.652 0 1 DFAF CCOC(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1 587137161 QTTBYXLPNKIBQS-UHFFFAOYSA-N 314.320 2.710 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC=Cn4cc(C)nc41)[C@@H](C2)C3=O 587436856 UWWAQLJAIUEVOD-UGSOOPFHSA-N 308.337 2.717 0 1 DFAF COC(=O)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2n1 587781502 VKSPCSMLRCKKGM-YVMONPNESA-N 323.352 2.975 0 1 DFAF COc1ccc([C@@H]2NCCc3cnc4c(OC)cccc4c32)nc1 963054612 IMDMLAHZBIBAAT-IBGZPJMESA-N 321.380 2.882 0 1 DFAF CCCC1=C(C(=O)OCC)[C@H](c2cccc(O)c2)NC(=S)N1 1857640189 WHIZEVLNVRKUDG-AWEZNQCLSA-N 320.414 2.528 0 1 DFAF C[C@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)NC3=CC[C@]12C 2356577943 XXXYFJHOHABNOX-KYUUUGALSA-N 304.434 2.734 0 1 DFAF COc1cc(C=CC(=O)Oc2ccc(O)c(OC)c2)ccc1O 2356646641 KAMQVZPXKHTIES-UHFFFAOYSA-N 316.309 2.734 0 1 DFAF O=C(CCCn1nnc(-c2cccnc2)n1)c1ccc(F)cc1 6552261 OKRSRJLBBRGDEG-UHFFFAOYSA-N 311.320 2.537 0 3 DFAF CCOC(=O)[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)CC1 61907429 WXYYXYSZTXVIML-NSHDSACASA-N 311.328 2.770 0 3 DFAF CO[C@]12CC3=CCC[C@H](C)[C@@]3(C)[C@H](OC(C)=O)C1=C(C)C(=O)O2 2356457391 OFZOWDOMRNLIBU-IMKJFWDFSA-N 320.385 2.900 0 1 DFAF CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 37868420 VMIMHZMKOSBELS-UHFFFAOYSA-N 316.386 2.780 0 3 DFAF COc1ccc([C@@H]2COc3cc(OC)ccc3C2=O)c(O)c1 6018025 DGASCIUHCLOTGU-AWEZNQCLSA-N 300.310 2.768 0 1 DFAF biogenic CNc1cccc(-n2ncc3cnc(-c4cncc(C)n4)cc32)n1 224883482 VYVLVTDHSCQXGE-UHFFFAOYSA-N 317.356 2.623 0 1 DFAF COC(=O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1 34332349 DCCXKDLTNXHTQY-INIZCTEOSA-N 309.365 2.940 0 1 DFAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3C=C12 82051231 MQEDGNCOSYWCBZ-DMXPTSQMSA-N 319.445 2.633 0 1 DFAF O=C(NCCc1ccc(Cl)cc1)OCCCc1c[nH]cn1 96915510 ZZKWKVIYOASMCL-UHFFFAOYSA-N 307.781 2.965 0 1 DFAF O=C1[C@H]2C[C@@]34CCCN5C[C@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@H]54 257530159 RFDVSXYPLPEIGZ-YZEAIEHJSA-N 306.409 2.566 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3ccnc(OC)c3[nH]2)cc1 587935840 JNGZAJNLMGDWTL-ZUZCIYMTSA-N 313.357 2.812 0 1 DFAF Cc1cccc(NC(=O)Cc2nc3nc(Cl)c[nH]c-3n2)c1C 587239634 UTFREQUSYMOSLJ-UHFFFAOYSA-N 315.764 2.756 0 1 DFAF CCNCCCCNCCCCNCCCCNC(C)(C)C 13604285 UIKBFLAVGTWPEO-UHFFFAOYSA-N 314.562 2.504 0 1 DFAF C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(-c2ccccc2)c(F)c1 13646047 OGVRRESTIPQZPD-LLVKDONJSA-N 321.373 2.672 0 1 DFAF OC[C@@H]1O[C@H]2c3ccccc3CO[C@H]2[C@@H]1OCc1ccccc1 17192030 YIRCGTPRDKWRHB-INDMIFKZSA-N 312.365 2.603 0 1 DFAF O=C(NC1CC1)N1CCN(c2cnccc2-c2ccccc2)CC1 1857601648 AKSPDKZFXRDWGE-UHFFFAOYSA-N 322.412 2.743 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CNC3CCCC3)ccc12 1257346590 QYNODTXZDJYAPQ-UHFFFAOYSA-N 300.358 2.572 0 1 DFAF CC(=C[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 2356489456 ZFJQEOCQSGFKLB-XHBSWPGZSA-N 319.401 2.896 0 1 DFAF O=C(C1CCC1)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356290884 DJPSNTGXSLTXKX-CQSZACIVSA-N 300.358 2.544 0 1 DFAF Cc1ccc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)nc1 27623900 NBJXOVYHMUKKCX-UHFFFAOYSA-N 306.454 2.997 0 1 DFAF N=C1NC(c2ccccc2)=C(CC(=O)O)[C@H](c2ccccc2)N1 103262234 DTLVLIWBCBGYNG-INIZCTEOSA-N 307.353 2.741 0 1 DFAF CSN1C(=O)[C@@H](C)[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 29477087 JXSCSOUWJPQNNN-UBHSHLNASA-N 320.414 2.522 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3[C@H](C(=O)O)[C@@H]12 2356701024 QHPVPUPVZBFPFO-IXKJSCDLSA-N 304.342 2.723 0 1 DFAF O=c1c2ccccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1 38275135 XWHPXLAOZUVLEB-UHFFFAOYSA-N 323.743 2.620 0 1 DFAF COc1cccc([C@H]2C[C@H](CN3CCCCC3)C(=O)N2C)c1 96248432 CSGURKIYEFTRHG-NVXWUHKLSA-N 302.418 2.701 0 1 DFAF O=Cc1ccc(OCCc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587566818 YQWKSCMWSMGYAH-UHFFFAOYSA-N 306.325 2.873 0 1 DFAF O=C(/C=C/c1nc2cnc(Cl)[nH]c-2n1)Nc1ccc(F)cc1 587167528 UBGLQWGZZWWAKG-AATRIKPKSA-N 317.711 2.749 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCCO)c1)O2 587397757 ATLZPVIEDDDSEL-KRWDZBQOSA-N 313.353 2.655 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(OC)cc1C)[C@@H](C2)C3=O 587436623 SIHGEUVLPUUWOR-SGTLLEGYSA-N 311.337 2.896 0 1 DFAF COc1cc([C@H]2NCCc3c(OC)ccc(Cl)c32)ccn1 963272332 ZUWGSIMTUFTJKE-MRXNPFEDSA-N 304.777 2.987 0 1 DFAF CCOC(=O)[C@@H]1[C@@H](C)CC=C[C@@]12NCCc1c(C)ccnc12 963083429 CCSGOJRONWTEDA-DHSIGJKJSA-N 300.402 2.506 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21 169292433 CPDHISTXKSJSLT-OJLVUWQFSA-N 309.752 2.820 0 1 DFAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21 169292434 CPDHISTXKSJSLT-DMRZNYOFSA-N 309.752 2.820 0 1 DFAF COc1ccc2c(c1)[C@H](/C=C\c1ccccc1)[C@@H]([C@@H](O)CO)O2 169356300 UESHQFMAZLOOKG-LHECULNBSA-N 312.365 2.606 0 1 DFAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@@H]2c2cc(Cl)ccc21 169371327 UKJJKBLWMYINRP-LVQVYYBASA-N 309.752 2.820 0 1 DFAF COc1ccc(-c2coc3cc(OCCN)ccc3c2=O)cc1 1857609502 ZVOAGBBOFMGDDA-UHFFFAOYSA-N 311.337 2.806 0 1 DFAF C[C@@H]1Cc2cccc(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 100872758 WNVNMRCHAVYYBZ-XBFCOCLRSA-N 301.386 2.792 0 1 DFAF CSc1ncnc2c1ncn2CCCNCc1ccccc1 61922499 WZBPDFJXELOHPT-UHFFFAOYSA-N 313.430 2.728 0 3 DFAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)c(F)c2)CC1 61907450 SVSOLMDFVBMJQO-CYBMUJFWSA-N 306.381 2.513 0 3 DFAF COc1ccc([C@@H]2COc3cc(OC)c(O)cc3[C@@H]2O)cc1 2356473751 OWZQLGWYJGXUMM-GUYCJALGSA-N 302.326 2.619 0 1 DFAF C[C@@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C 2356605979 YDDFOZAWVXGFEN-NBLKRECDSA-N 306.446 2.930 0 1 DFAF COc1ccc2c(c1O)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 14763414 ZMNZBIACDAJCIU-QLJPJBMISA-N 314.293 2.739 0 1 DFAF biogenic CN1O[C@@](C)(CC(=O)NC2CC2)N=C1c1cccc2ccccc12 74373791 CAHATXWARNIUFL-IBGZPJMESA-N 323.396 2.848 0 3 DFAF COc1ccc(-c2cc(C[C@H](C)O)ccc2O)cc1C[C@@H](C)O 72142319 NUXDOJPLSMOYCM-QWHCGFSZSA-N 316.397 2.914 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1cnc[nH]1 1911573240 JOPNRRNRQLGKIS-HNNXBMFYSA-N 323.356 2.590 0 1 DFAF c1ccc2c(c1)OC[C@@H](c1nc3cc4c(cc3[nH]1)OCCO4)O2 320058256 SHFDRJKYQMCUQO-INIZCTEOSA-N 310.309 2.847 0 1 DFAF N[C@H](c1ccccc1)[P@@](=O)(O)[C@H](O)CCc1ccccc1 49071742 VCTBVDPKHUCTNE-HOTGVXAUSA-N 305.314 2.866 0 1 DFAF CC(=O)NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1 49071552 XHFULOYQLUKBBC-UHFFFAOYSA-N 322.368 2.755 0 1 DFAF CCCN(C)CCc1cnc(N2CCN(CCC)CC2)s1 40403856 YBHDTZKGBFETMO-UHFFFAOYSA-N 310.511 2.559 0 1 DFAF COc1cc2c(cc1O)[C@@H](OC)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21 140019436 FROIJVWPOYZBHB-DDBAPUKQSA-N 317.385 2.562 0 1 DFAF O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3ncco3)cnn12 142973849 NEDFWOYHGVMMLG-UHFFFAOYSA-N 312.716 2.998 0 1 DFAF CC[C@H](C)Oc1cc(C(=O)Nc2ccc(O)cc2C)ncn1 143911719 PVQOFJVNOFWCTM-NSHDSACASA-N 301.346 2.920 0 1 DFAF Cc1ccc2c(c1)[C@H]1CS(=O)(=O)N(C3CCCC3)C(=O)N1C2 96020181 XKJUMGLRVZWETQ-OAHLLOKOSA-N 320.414 2.560 0 3 DFAF O=C1NC(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4ccc(Cl)cc43)[C@H]12 253668018 UKJJKBLWMYINRP-VGWMRTNUSA-N 309.752 2.820 0 1 DFAF COc1ccc2oc(=O)cc(CSC(=S)N(C)C)c2c1 299869475 URYDZSPIDXNMNI-UHFFFAOYSA-N 309.412 2.881 0 1 DFAF NC(=O)c1cccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12 587138821 RSCJTKXSQBSKHQ-UHFFFAOYSA-N 319.286 2.864 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(CCF)c1C)O2 587381255 DSSXKCAGAAMVRW-OAHLLOKOSA-N 303.337 2.758 0 1 DFAF Cn1ncnc1[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587516576 DETNMCAZZWVGMT-LJQANCHMSA-N 323.396 2.965 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(O)cccc1OC)[C@@H](C2)C3=O 587440738 AOJREHKUIVMXPA-VOJFVSQTSA-N 312.321 2.898 0 1 DFAF O=C1O[C@@H](c2ccccc2)C[C@@H](O)[C@H](O)CCc2ccccc21 169340625 ZCSTZOLYIMPARJ-KZNAEPCWSA-N 312.365 2.643 0 3 DFAF Cc1ccc(NC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1Cl 169687498 DBAPOUONWZJLLU-GXTNAYEGSA-N 305.761 2.785 0 1 DFAF Cc1cc(OC2CSC2)cc(C(=O)Nc2nc(C)cs2)n1 1857558733 URWMBPGXYABPIH-UHFFFAOYSA-N 321.427 2.901 0 1 DFAF CC(=O)N1CCC(N(C(=O)Nc2ccccc2)C(C)C)CC1 261769 DRVQHKSIHUJXGW-UHFFFAOYSA-N 303.406 2.940 0 1 DFAF O=S(=O)(c1ccccc1)n1ccc([C@H](O)c2ccccc2)c1 6582153 WLJCEQOZXUCHFH-QGZVFWFLSA-N 313.378 2.807 0 1 DFAF CCS[C@H]1C[C@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2C1 8297929 XPDAGOXYODTHLG-CABZTGNLSA-N 310.806 2.628 0 1 DFAF biogenic CCCNc1ncc(C(=O)Nc2cc(C(N)=O)ccc2C)s1 29041385 IAICHONISYBRSY-UHFFFAOYSA-N 318.402 2.625 0 1 DFAF CCCC[C@H](C(=O)O)n1cnc(C(=O)Nc2ccccc2)c1 27518993 RDSFQBMRXAEABS-CQSZACIVSA-N 301.346 2.951 0 1 DFAF C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)O 101936162 ZGSIHUMIRAQGLM-JTQLQIEISA-N 316.357 2.842 0 1 DFAF COc1cc(CC(=O)O)c(N)c(C(=O)c2ccc(Cl)cc2)c1 28771221 KRBPPWORXFPTOL-UHFFFAOYSA-N 319.744 2.789 0 1 DFAF NCc1c(N)nc(N2CCC2)nc1-c1ccc(Cl)cc1Cl 27180772 HRRXSXRFCYDIEZ-UHFFFAOYSA-N 324.215 2.701 0 1 DFAF NC(=O)c1cccc2c(NCc3ccc(F)c(F)c3)ncnc12 114342912 ITCLWJDUZVZPJH-UHFFFAOYSA-N 314.295 2.619 0 1 DFAF CCN(c1ccccc1)S(=O)(=O)c1ccc(O)c(OC)c1 28569034 JGPHDZCJMTXLDS-UHFFFAOYSA-N 307.371 2.616 0 1 DFAF COc1ccc(COc2ccc3c(c2)CCc2nncn2-3)cc1 28526605 PJGHNHKSSZNEDP-UHFFFAOYSA-N 307.353 2.954 0 1 DFAF CCC(CC)C(=O)Nc1nc2cccc(Br)n2n1 74387813 GHZDVUAZHJUBBZ-UHFFFAOYSA-N 311.183 2.867 0 3 DFAF CCCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 84614548 CWKIIXLISJBLIH-HNNXBMFYSA-N 302.374 2.830 0 1 DFAF Cc1ccnc(Nc2cccc(-c3ccnc(NCCO)c3)n2)c1 84687285 LZEHBJIXFULLIR-UHFFFAOYSA-N 321.384 2.995 0 1 DFAF CC1(C)CC(=O)N(c2cnc(C#Cc3cccc(F)c3)cn2)C1 144347833 SMMOCGCMCMONGA-UHFFFAOYSA-N 309.344 2.778 0 1 DFAF Nc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1N 587016125 GWAJLJHPZSMHGO-GFCCVEGCSA-N 301.375 2.702 0 1 DFAF N=c1[nH]c2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc-2c(Cl)[nH]1 586885082 UPSXDOWONNEDHE-MLPKBAJKSA-N 303.797 2.838 0 1 DFAF CC(C)(O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611772 UBOIRPMCAMRJDJ-KDOFPFPSSA-N 314.337 2.883 0 1 DFAF COc1cc2c3c(c1)OC1(CCC4(CC1)COC4)[C@@H](C2)C3=O 587454934 ZNSAFHOSOQDYRK-ZDUSSCGKSA-N 300.354 2.772 0 1 DFAF CC(=O)[C@@H]1C(=O)c2ccccc2[C@]12NCCc1cc(C)c(F)cc12 962371001 FWGJJBUWQHLNKF-UYAOXDASSA-N 323.367 2.925 0 1 DFAF CCCC[C@@H](CCO)Nc1nc(N)nc2ccc(OC)cc12 205020533 VIBWWDDYRUJUQT-NSHDSACASA-N 304.394 2.574 0 1 DFAF Cc1ccc(Nc2nc(-c3cc(C(N)=O)no3)cs2)cc1 1772583516 SFTXZGKGZUYEMM-UHFFFAOYSA-N 300.343 2.949 0 1 DFAF Cc1ccc(F)cc1NCc1cnc2nc(N)nc(N)c2c1C 5892563 VEPJUZFEGMDEFF-UHFFFAOYSA-N 312.352 2.557 0 1 DFAF COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(OC)c1 14811614 JOVYBWHPTQRVNZ-CQSZACIVSA-N 300.310 2.768 0 1 DFAF endogenous,in-man O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCc1cccc(F)c1 169291958 HDZWTAJVYGVJEQ-BKCNPFBCSA-N 311.400 2.519 0 1 DFAF CCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)OC 169333566 ROGSGGQONOSBJQ-MTNOOBJLSA-N 322.493 2.915 0 1 DFAF COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1O)C[C@H]2O 205795721 NGSUSSOGRSHNJA-ZIAGYGMSSA-N 318.325 2.672 0 1 DFAF CNCC[C@H](c1ccc(Cl)c(Cl)c1Cl)n1ncnn1 58592076 ILVUPWXCROOZKT-SECBINFHSA-N 320.611 2.832 0 1 DFAF N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1 101662835 ZXNNOGHVAGRTBY-XYPYZODXSA-N 319.434 2.720 0 1 DFAF CC(C)(C)C[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl 58592637 DEUSPAYNLHIUSL-GFCCVEGCSA-N 321.808 2.884 0 1 DFAF CN(C)CCCNc1n[nH]c(N)c1-c1nc2ccccc2s1 114398264 JDXRQOFYLUYCEK-UHFFFAOYSA-N 316.434 2.632 0 1 DFAF COc1ccc(-c2cc(CO)n(C[C@H](O)c3ccccc3)n2)cc1 66258871 WHPGIALIVMCVJW-IBGZPJMESA-N 324.380 2.785 0 1 DFAF N#Cc1nc2c(nc1C#N)-c1cc(Cl)c(Cl)cc1C2=O 116402947 LSHMGTQLFYHBRL-UHFFFAOYSA-N 301.092 2.738 0 1 DFAF CC(=CC=C[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@H](C)[C@H](O)[C@@H](C)[C@H]12)C(=O)O 2356679844 JHSQFDKHGZYBKL-BLAYQBSLSA-N 320.429 2.780 0 1 DFAF CCS[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12 8297154 SQBGTAGFBUTZFV-RYUDHWBXSA-N 310.806 2.628 0 1 DFAF biogenic NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)CCCC2 71315792 ZZIRZPWXIGZMTN-UHFFFAOYSA-N 314.410 2.907 0 1 DFAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Oc1ccccc1 45351167 SWAPKPMITWHVKT-OAHLLOKOSA-N 308.337 2.528 0 1 DFAF CCOC(=O)Cc1ccc2nc(COC(F)(F)F)[nH]c2c1 587124044 KSUUOAVQURROIE-UHFFFAOYSA-N 302.252 2.705 0 1 DFAF Cc1cc(F)c2[nH]c(CCNC(=O)Cc3ccccc3)nc2c1 587228759 QXPNZFFNEXSYCS-UHFFFAOYSA-N 311.360 2.912 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccc(C=O)cc3)c3cccc1c32 963025353 NYOIVGQFIDYGFD-VLIAUNLRSA-N 320.392 2.816 0 1 DFAF CC[C@@]12CCCN3CC[C@]4(C(=O)c5ccccc5N4C(=O)C1)[C@H]32 1772580246 PCNMKTARTWHJPD-QRVBRYPASA-N 310.397 2.623 0 1 DFAF CCCCCCn1cc(CN2C(=O)COc3ccccc32)nn1 1772617364 NAMHNNZLPDZMBQ-UHFFFAOYSA-N 314.389 2.784 0 1 DFAF CCOC(=O)c1cc2cnccc2n(CCc2ccccc2)c1=O 1857583711 DMGWSYHXHZZJEV-UHFFFAOYSA-N 322.364 2.816 0 1 DFAF Cc1cc([C@@H]2CN=C3c4ccccc4NC(=O)N3C2)ccc1N 216180857 FOZJFNWWJRNWLC-CYBMUJFWSA-N 306.369 2.969 0 1 DFAF C[C@H]1C=C[C@H]2C[C@@](C)(O)C[C@@H](C)[C@@H]2[C@]1(O)C=CC=CC(=O)O 2356325207 WLEJNMDXTCOJFJ-IYWCECFBSA-N 306.402 2.534 0 1 DFAF COc1ccc(C(CN)c2ccc(OC)c(OC)c2)cc1OC 26011561 YLOBPSYPHWLIOC-UHFFFAOYSA-N 317.385 2.812 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2cccnc2SC)C1 61905682 FBIRXWBKMNCZSD-INIZCTEOSA-N 322.430 2.609 0 3 DFAF CCN1c2ncccc2-c2nccn2-c2ccc(N(C)C)nc21 29397781 OTGLUIZIHPJEJZ-UHFFFAOYSA-N 306.373 2.867 0 1 DFAF O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1c1nc2ccccc2s1 64532249 ACEKGKJQZNBEAD-IOQCUFBNSA-N 310.378 2.998 0 1 DFAF COc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1 27627002 MFFSEBAFEVGOAY-UHFFFAOYSA-N 322.453 2.697 0 1 DFAF NC(=O)c1ccccc1NC[C@@]1(c2ccc(F)cc2)CCOC1 20877905 MEKDPZYHCXQATB-SFHVURJKSA-N 314.360 2.695 0 1 DFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3CCC[C@@H]3[C@@H]2[C@@H]1C 2356673584 QOGDMMIESMJKJI-ASEORRQLSA-N 319.401 2.585 0 1 DFAF COc1ccc(OC)c(NC(=O)Nc2nc([C@H](C)N)cs2)c1 61926632 FWBAZKNXSGYXMV-QMMMGPOBSA-N 322.390 2.824 0 3 DFAF O=c1ccc2ccc(O)c(-c3cc4ccc(O)cc4oc3=O)c2o1 13482044 BXHOOISUHNRJMT-UHFFFAOYSA-N 322.272 2.978 0 1 DFAF biogenic CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCCC1 40401296 LGIKZSWYCCARKJ-UHFFFAOYSA-N 302.378 2.982 0 1 DFAF CC(=O)O[C@H]1C=C(C)[C@@](O)(/C=C/C(C)=C\C(=O)O)C(C)(C)C1 299841474 ZZBZHOQMFCQILR-FXUSILMBSA-N 308.374 2.613 0 1 DFAF O=C1c2cccc(O)c2O[C@H]2c3[nH]c4ccc(O)cc4c3CCN12 474610045 ZMYWEAOYPVZMAS-SFHVURJKSA-N 322.320 2.669 0 1 DFAF COc1cc2c3c(c1)OC1(CCC(OC(C)=O)CC1)[C@@H](C2)C3=O 587440085 ABPSPAXVLYJHGT-FHBSJOOWSA-N 316.353 2.687 0 1 DFAF N[C@H](Cc1nc2ccc(CCO)cc2[nH]1)c1ccccc1Cl 587055284 AFVFWCGANWJKGT-CQSZACIVSA-N 315.804 2.994 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587119140 YRRGDWPVLKADFY-LLVKDONJSA-N 324.266 2.706 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cnc(Cl)[nH]c-3n2)c1 587242879 WRSNGKHYVOHDGX-UHFFFAOYSA-N 301.737 2.507 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cnc(Cl)cn1)[C@@H](C2)C3=O 587423325 WYLQSAQOVKCYJB-QFYYESIMSA-N 316.744 2.801 0 1 DFAF CC[C@@]1(C2=NCCS2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451955 LTTCXVVTODMSEG-BDJLRTHQSA-N 303.383 2.737 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C)c2)N1 587755564 AXJPVQGCORCCOE-CLAHSXSESA-N 324.197 2.945 0 1 DFAF Cc1ncc(-c2nc3c(N)ccnc3[nH]2)c(C)c1Br 586979588 QUELGKSYSGFQQF-UHFFFAOYSA-N 318.178 2.981 0 1 DFAF COC1=C[C@@]2(C[C@H](C(=O)O)C1)NCCc1c2sc(C)c1C 963014009 SPKVPJWLCVSNCW-BDJLRTHQSA-N 307.415 2.731 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@H](c3cc(O)ccc3F)c3cccc1c32 963024791 LXZOIWZCSDBHTG-XTZNXHDOSA-N 312.344 2.674 0 1 DFAF O=c1[nH]c2ccc(Cl)cc2n2nc(-c3ccc(O)cc3)nc12 13738405 NTEKDZGALLVGQE-UHFFFAOYSA-N 312.716 2.597 0 1 DFAF Cc1ccccc1-c1cc(NC[C@H](O)CO)c2ccccc2n1 13818377 APTBNFNEDBCXFD-AWEZNQCLSA-N 308.381 2.975 0 1 DFAF COc1ccc(CN[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6C[C@H]([C@H]25)[C@@H]3[C@@H]46)cc1OC 169300503 KNBHNNRMMAKKFI-NRFZASOFSA-N 311.425 2.940 0 1 DFAF O=c1[nH]c2cc(Cl)cc(OCCNCc3ccccc3)c2[nH]1 2008275 YKNNRQLCQGQFRB-UHFFFAOYSA-N 317.776 2.678 0 1 DFAF O=C(/C=C/[C@H]1C=CC(O)=C(O)C1)NCCc1ccc(O)cc1 59586462 CBJQJJYINXAYBM-FLUIGGAXSA-N 301.342 2.511 0 1 DFAF biogenic,in-vitro Cn1c(OC2CCCCC2)nc(C[C@@]2(C)CCCO2)cc1=O 27523689 KEBKLANJKMFLSP-QGZVFWFLSA-N 306.406 2.603 0 1 DFAF Cc1ccc2c(c1)[C@@H](N1CCN(C)CC1)c1cccnc1CO2 27869736 UANQFCITJJDIMM-IBGZPJMESA-N 309.413 2.619 0 1 DFAF COc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl 34198753 WCGVTAFTSAKOKS-UHFFFAOYSA-N 307.659 2.539 0 1 DFAF C/C=C1\[C@H]2CCN3CC[C@@]4(c5ccc(O)cc5N(C(C)=O)[C@H]4C2)[C@H]13 238737097 NCTWPRZCDIIISP-BLUMEYFPSA-N 324.424 2.809 0 1 DFAF COc1ccccc1CN(C)Cc1ccnc([C@H]2CCCO2)n1 257337676 YTXATGHNRMJUPP-QGZVFWFLSA-N 313.401 2.969 0 1 DFAF COC(=O)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2n1 587089649 FQUOREOBDZIIGQ-SECBINFHSA-N 311.622 2.668 0 1 DFAF O=C1O/C(=C/c2nc3cc4c(cc3[nH]2)OCO4)c2ccccc21 586906224 JVWZZJVAIMKRSX-NTUHNPAUSA-N 306.277 2.960 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(N)CC2)N1 587746042 LFLCLVWYBZMBJG-XLKFXECMSA-N 311.198 2.954 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1cccn1)CC2=O 587475162 JTVXMFLCUOQNMF-QGZVFWFLSA-N 300.358 2.965 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(CC(=O)O)cc1)[C@@H](C2)C3=O 587450025 LRCKURXBANPNIN-LIRRHRJNSA-N 324.332 2.811 0 1 DFAF COc1cc2c(c3oc(C(=O)O)cc(=O)c13)C=CC(C)(C)O2 5762057 CYENPHRRKQQAOP-UHFFFAOYSA-N 302.282 2.684 0 1 DFAF biogenic,in-vitro CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1 13762288 UHHZFFCYTMOYLZ-UHFFFAOYSA-N 321.306 2.959 0 1 DFAF Cc1cccc(Cn2c(C)nc3c(N4CCNCC4)ccnc32)c1 1857630203 UAJLXVJPBBETMH-UHFFFAOYSA-N 321.428 2.506 0 1 DFAF N=c1[nH]c(=N)c2nc(/C=C/CCCc3ccccc3)ccc2[nH]1 1857643247 ZXRGAPKJEYJHPL-UXBLZVDNSA-N 305.385 2.886 0 1 DFAF OC1C[C@@H]2CC[C@H](C1)N2CC(O)(c1ccccc1)c1ccccc1 2480866 BEYDUVUWXJXYNU-YOFSQIOKSA-N 323.436 2.910 0 1 DFAF CC1C[C@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@@H](C1)N2C 100520542 CWIQLWSPRLAVGS-FOWJLOOVSA-N 312.417 2.554 0 1 DFAF in-man C[C@@]12CCC(=O)N[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(N)=O 26383254 RNJIKXUNSNWFNJ-RRARDNRYSA-N 318.461 2.609 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)OC1C[C@H]2CC[C@H](C1)N2C 100785862 VDLFLQBJZNAEDS-NXEZZACHSA-N 324.808 2.713 0 1 DFAF CCN(CC)CCOC(=O)[C@H](CCCCO)c1ccccc1 26675221 FBJIYIDQECZDIZ-QGZVFWFLSA-N 307.434 2.818 0 1 DFAF COc1cc(C=CC(=O)NC=Cc2ccc(O)cc2)ccc1O 2356849854 PMRDPCAGHFQFMZ-UHFFFAOYSA-N 311.337 2.907 0 1 DFAF COC(=O)c1sc2cc(-c3ccc(F)nc3)cnc2c1N 66262578 WIUUDFMZUZQKGJ-UHFFFAOYSA-N 303.318 2.866 0 1 DFAF Cc1cnc([C@@](O)(c2ccc(Cl)cc2)c2cncnc2)cn1 72185524 ZNECCHGSNXGVAI-MRXNPFEDSA-N 312.760 2.513 0 1 DFAF O=C1CN2O[C@@]2(c2ccccc2F)c2cc(Cl)ccc2N1 40979929 MCHAQSHXGUNFNB-FUKCDUGKSA-N 304.708 2.880 0 1 DFAF COc1cc(O)c2c(=O)c(-c3ccc(O)c(C)c3O)coc2c1 14761232 XXEUWYHBDLDZDQ-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic Cc1cc(-c2ccccc2C(=O)O)nc([C@H]2CCCN(C)C2)n1 299850732 KAEXYIUCGVZNQT-ZDUSSCGKSA-N 311.385 2.959 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cncc(Cl)c2[nH]1 586961708 LGTRDXDOKPQZGR-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3ccc(CCO)cc3[nH]2)c1 587242519 OLIHAVWSPMLYAH-UHFFFAOYSA-N 309.369 2.647 0 1 DFAF CO[C@H](c1cncs1)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587413841 PUJWMJMBTHOWPB-WFASDCNBSA-N 304.371 2.755 0 1 DFAF COC(=O)c1ccnc2[nH]c(COC/C=C/c3ccccc3)nc12 587780839 JWYWEBCHOLXHPL-VMPITWQZSA-N 323.352 2.975 0 1 DFAF Oc1c(-c2nc3c(O)nc(S)nc3[nH]2)ccc2c1CCCC2 586897361 CFNGECQSVJCGFN-UHFFFAOYSA-N 314.370 2.599 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C)cnc1OC)[C@@H](C2)C3=O 587436253 OYGQQZSJVCDCAP-SJCJKPOMSA-N 311.337 2.896 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 587236395 VVWSBPKMYIDMIC-ZIAGYGMSSA-N 321.380 2.991 0 1 DFAF CC(C)(CCC(=O)O)[C@]1(C)c2ccsc2CCN1C(N)=O 962705343 NEINQQXZFNDQAC-HNNXBMFYSA-N 310.419 2.791 0 1 DFAF Nc1ncc(C(F)(F)F)cc1[C@H]1NCCc2ccc(O)cc21 963327857 APBCYQLPMJFVHB-ZDUSSCGKSA-N 309.291 2.623 0 1 DFAF CC[C@]1(O)C[C@H]2CC(=O)n3c4c(c5ccccc53)CCN(C1)[C@H]42 2356332131 AEVSWHAHLKOISK-LWLIDHTLSA-N 310.397 2.745 0 1 DFAF C[C@@H](Nc1c(N(C)c2ccncc2)c(=O)c1=O)c1ccccc1 100081651 KXRUGBLLVWDJAY-GFCCVEGCSA-N 307.353 2.619 0 1 DFAF CC(=O)C(C)(C)CNC(=O)/C=C/C=C\c1ccc2c(c1)OCO2 28972359 ZTYFYHPELCCIEN-XGXWUAJZSA-N 315.369 2.716 0 1 DFAF C[C@@H]1NC(=O)OC12CCN(CCc1c[nH]c3ccccc13)CC2 28759731 OLIFMCOUGUHCKR-ZDUSSCGKSA-N 313.401 2.673 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@@H]1C[C@H](O)C2 2356630478 SLYNNPHWBZUMBB-RIPHLNGUSA-N 306.446 2.930 0 1 DFAF CCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72112453 CDPNQPPRIIZJRH-QGZVFWFLSA-N 318.828 2.878 0 1 DFAF COc1ccc([C@@H]2SCC(=O)Nc3onc(C)c32)cc1OC 73240877 KVZOYHONNIOHOM-AWEZNQCLSA-N 320.370 2.775 0 1 DFAF N[C@H](CO)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 40916704 BNYNWXPQAOLJCE-ZDUSSCGKSA-N 300.358 2.517 0 1 DFAF Cc1ccc2oc(N[C@H](c3cnn(C)c3)C3CC(O)C3)nc2c1 230515529 PGNBSDSNDLATLL-TZDAIYRESA-N 312.373 2.794 0 1 DFAF Cc1nc(NC(=O)c2ccco2)c2nn(-c3ccccc3)cc2n1 95585511 CIDDCEIACLQQTP-UHFFFAOYSA-N 319.324 2.969 0 1 DFAF NCCNc1ccn2ncc(-c3ccc4sccc4c3)c2n1 96286359 RIKMGOMUZSPXGR-UHFFFAOYSA-N 309.398 2.982 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)c(F)c(F)c1 587368682 VDZSPENTWGURQV-UHFFFAOYSA-N 307.231 2.829 0 1 DFAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cnncc2[nH]1 587109826 VWXBOHPHPCKRBG-UHFFFAOYSA-N 308.219 2.737 0 1 DFAF COc1cc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2cn1 587059059 MJTISPKSPSEXMW-NSHDSACASA-N 302.765 2.862 0 1 DFAF COC(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586885784 NYXXQIQHOFFVDB-MDZLAQPJSA-N 310.353 2.988 0 1 DFAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2 13327527 OQJXNTUJUHDHSF-LBPRGKRZSA-N 314.337 2.854 0 1 DFAF biogenic,in-vitro CC(C)CC(=O)O[C@@H](CO)COC(=O)C=C(C(C)C)C(C)C 13862899 VWFCLQBMHWKMJK-AWEZNQCLSA-N 314.422 2.718 0 1 DFAF COc1cc(N[C@@H](C)CCCN)c2nc(N(C)C)ccc2c1 169319986 AKROEEQRNNDGCE-LBPRGKRZSA-N 302.422 2.849 0 1 DFAF COC[C@@]12CNC[C@@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2 53297149 XPEGTFDNPKUQMC-RBSFLKMASA-N 316.228 2.886 0 1 DFAF CN(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100728151 CNOYGCOPXSTHED-QKPAOTATSA-N 306.837 2.995 0 1 DFAF CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CC[C@H]2C 29560179 ROFHCHDLNGIYAX-LLVKDONJSA-N 311.433 2.738 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccc(O)cc1 103521198 HDHWEFQAHOZMGY-WTNDLDAUSA-N 317.341 2.813 0 1 DFAF CN1[C@H]2CC[C@H]1[C@H](OC(=O)c1cc(=O)c3ccccc3o1)CC2 100803391 TVDBTMAYKPTBJX-DETPVDSQSA-N 313.353 2.575 0 1 DFAF CNCCCCOc1ccccc1S(=O)(=O)c1ccccc1 29242630 BABNWBOXHVXXQS-UHFFFAOYSA-N 319.426 2.898 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc(N(C)C)cc2)C1 61902529 DQCFQGYHDWLPQA-GOSISDBHSA-N 318.417 2.558 0 3 DFAF N#Cc1ccccc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1 145321998 JWQHIANBWFKDRY-CVEARBPZSA-N 307.353 2.629 0 1 DFAF O[C@](Cc1ccccc1Cl)(c1ccccc1)[C@@H]1CNCCO1 36093135 UMMWKVQAQBVCAO-ZWKOTPCHSA-N 317.816 2.759 0 1 DFAF Cc1cc2c(nc1C)CCCN2S(=O)(=O)c1ccc(F)cc1 199725719 CIBHNNWDCWHTIW-UHFFFAOYSA-N 320.389 2.979 0 3 DFAF O=C(c1ccccc1)c1[nH]c2ncnc(O)c2c1-c1cccnc1 96921518 YKDFJMJCOJFALI-UHFFFAOYSA-N 316.320 2.957 0 1 DFAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F 98207733 QYKXWMAKGPHAGR-VIFPVBQESA-N 306.234 2.804 0 1 DFAF in-vitro CO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1cc(OC)ccc1OC 617965106 HYXAVAQNPQCVIZ-MNWMYKRDSA-N 322.386 2.510 0 1 DFAF Oc1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)no2)cc1 473151272 OYYKIXDQJFYUMC-UHFFFAOYSA-N 323.352 2.946 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccc(C(=O)O)cc2[nH]1 587783036 DNPVEKUSRBXJFV-UHFFFAOYSA-N 310.309 2.644 0 1 DFAF COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 584905524 DFYOVMPZILDHIP-UHFFFAOYSA-N 300.406 2.601 0 1 DFAF in-vitro CC[C@]1([C@H]2CCCNC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442507 YLIGDJKNRAYZHU-WPKBUWHJSA-N 301.386 2.591 0 1 DFAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ncc[nH]c-2n1 587109393 OHAWGIPDJWVFBI-UHFFFAOYSA-N 308.219 2.689 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587450068 CZLSKQLYQSGTFO-KPZWWZAWSA-N 310.305 2.913 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccnc1NC(C)=O)[C@@H](C2)C3=O 587432047 JRWWYDYUNFRYRV-SUMWQHHRSA-N 324.336 2.537 0 1 DFAF COc1cc(C)ccc1OCc1nc2ccc(C(N)=O)cc2[nH]1 587563707 HNVGTEQDWDVAKO-UHFFFAOYSA-N 311.341 2.558 0 1 DFAF CN(C)[C@H](c1ccc(F)cc1)c1nc2nc(Cl)c[nH]c-2n1 587163283 KEXINNLZVMLTJE-LLVKDONJSA-N 305.744 2.748 0 1 DFAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cnccc3[nH]2)C(F)(F)C1 587131921 GCFPBXDHNNNFDM-VIFPVBQESA-N 324.331 2.928 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccnc(OC)c1)[C@@H](C2)C3=O 587436062 MWHSIPLYCCLKIW-UGSOOPFHSA-N 311.337 2.762 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cc(O)cc(Cl)c2)N1 962900476 RCFOGGJYCRWEBQ-GJZGRUSLSA-N 321.735 2.873 0 1 DFAF CN1C(=O)CSc2ccc(NC(=O)Nc3ccccn3)cc21 4035652 DGONAYXBQVRJIF-UHFFFAOYSA-N 314.370 2.794 0 3 DFAF COc1ccc([C@@H](O)c2nc(-c3cnn(C)c3)cs2)cc1 61926441 GBWUWOSZVKRKPB-CQSZACIVSA-N 301.371 2.634 0 3 DFAF Cn1c(=O)[nH]c2c(C(=O)Nc3cccc(Cl)c3)cccc21 28880905 DFLKLKBRKRRZGG-UHFFFAOYSA-N 301.733 2.772 0 1 DFAF O=C1NC(=O)[C@](c2ccccc2)(c2ccc(C(F)(F)F)cc2)N1 27982401 IZXGSGIUEANBRF-HNNXBMFYSA-N 320.270 2.788 0 1 DFAF O=C(NC[C@H]1NCCc2ccccc21)c1ccc(Cl)cc1 314138150 MOJGAGNVJSAJLH-MRXNPFEDSA-N 300.789 2.957 0 1 DFAF COc1ccc([C@@](C)(O)c2ncnc3cc(OC)ccc23)cc1 1911585671 YXUZCLNQKSCTOW-GOSISDBHSA-N 310.353 2.903 0 1 DFAF CC(C)(C)OC(=O)C1=NO[C@H](CCCC[C@@H]2CCC(=O)O2)C1 40976526 LOWIXTSQXFFMFZ-VXGBXAGGSA-N 311.378 2.739 0 1 DFAF Cn1cc(-c2nc(N)ncc2-c2cncnc2)c2ccccc21 43067421 ANVSLTNBCKBMMB-UHFFFAOYSA-N 302.341 2.675 0 1 DFAF CCNC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cn1 299829547 LOHKXFQLAZJWHO-UHFFFAOYSA-N 302.309 2.614 0 1 DFAF Cc1cc(-c2ccccc2C(=O)O)nc([C@@H]2CCCN(C)C2)n1 299850731 KAEXYIUCGVZNQT-CYBMUJFWSA-N 311.385 2.959 0 1 DFAF COC(=O)C1CCN(C(=O)c2c(C)[nH]c3cc(F)ccc23)CC1 587637122 VOKPOFUGFNJDKB-UHFFFAOYSA-N 318.348 2.641 0 1 DFAF N[C@@H](N=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586909351 YMIDGNUZOFKFMF-XLFHBGCDSA-N 324.340 2.867 0 1 DFAF CC[C@@H](C)OC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437955 BUKAPCXLDQKJJV-AJAPIDPKSA-N 318.369 2.933 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)cn2)N1 587752373 CISAFQJNIZCBSG-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF CCOC(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586894076 YZSDLQRPPJNXDF-HNNXBMFYSA-N 312.325 2.527 0 1 DFAF Oc1nc(-c2nc3c(F)cnc(Br)c3[nH]2)cs1 587017939 QDSITOIDOHCHBY-UHFFFAOYSA-N 315.127 2.689 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H](O)C1)N(C)[C@@H](C)C2 962623789 IUVKKSAELRXLSC-WPKBUWHJSA-N 305.418 2.710 0 1 DFAF C[S@@](=O)CCCCNC(=S)SCc1ccccc1 136713912 SHILGOYVXPZMTK-SFHVURJKSA-N 301.502 2.953 0 1 DFAF CCc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)O)[C@@H]2C[C@H]32)cc1 13136865 CBDMMLUXXBUSJP-VRXFMZDNSA-N 311.381 2.956 0 1 DFAF CCc1ccc(CNc2nc3nc4c(c(O)n3n2)CCCC4)cc1 15668940 QSCPKTMQKUUSCK-UHFFFAOYSA-N 323.400 2.883 0 1 DFAF O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O 169342556 PNSDVBGPTAZELB-UHFFFAOYSA-N 311.366 2.841 0 1 DFAF CCOC(=O)N1CCN(c2cnnc3c(Cl)cccc23)CC1 6998290 XWWAASQHWGGYAW-UHFFFAOYSA-N 320.780 2.562 0 1 DFAF OCCN1CCN([C@H]2C[C@H](c3ccccc3)c3ccccc32)CC1 22937724 UAAUMFKLNOFEDU-RTWAWAEBSA-N 322.452 2.873 0 1 DFAF c1ccc2c(c1)CCN([C@H]1CCCN(CCCn3cccn3)C1)C2 22925706 YYACDOSVQPOTNC-FQEVSTJZSA-N 324.472 2.796 0 1 DFAF Clc1ccccc1C[C@@H](c1cccnc1)N1CCNCC1 36093255 CCVMCNVDASICFL-KRWDZBQOSA-N 301.821 2.924 0 1 DFAF C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1 73222772 PXYUUQSMMYUYSP-CQSZACIVSA-N 315.417 2.554 0 1 DFAF COc1ccc(-c2cc(C[C@@H](C)O)ccc2O)cc1C[C@H](C)O 72142322 NUXDOJPLSMOYCM-OLZOCXBDSA-N 316.397 2.914 0 1 DFAF CC(C)CNc1ncnc2c1nc(C1CC1)n2C[C@@H]1CCCO1 82178175 KCWJWXVQMZXWNY-ZDUSSCGKSA-N 315.421 2.951 0 1 DFAF Cc1ccc(Cl)c(CNC(=O)Cc2c(C)n[nH]c2C)c1F 84689686 JOCMRYVENGVLTP-UHFFFAOYSA-N 309.772 2.986 0 1 DFAF CS/C=C/C(=O)NCCCCNC(=O)/C=C/c1ccccc1 238769612 FYSZXKBJSJBICS-QDCWQMMGSA-N 318.442 2.589 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)n1cncn1)CC2=O 587478573 SNQGUSMYEPYLOL-APPDUMDISA-N 315.373 2.921 0 1 DFAF Ic1ccc2nc([C@H]3CCOC3)[nH]c2c1 586912480 SXRUNARUMYNHFK-ZETCQYMHSA-N 314.126 2.671 0 1 DFAF COc1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2n1 587035517 REQKBYCUWNOIAW-NSHDSACASA-N 301.371 2.885 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccccn1)O2 587386491 JRKNWVMVFUVRDU-XSBJJCPUSA-N 323.396 2.908 0 1 DFAF COc1cc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c2cn1 587216738 KYZJGUFCCYDIPP-CQSZACIVSA-N 324.384 2.695 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587224962 UANSXZBZVOPRSJ-LBPRGKRZSA-N 307.279 2.681 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 587070630 UHAWOEZVRLKGDF-JTQLQIEISA-N 315.808 2.666 0 1 DFAF O=C(/C=C/c1nc2cc3c(cc2[nH]1)OCCO3)Nc1ccccc1 587245577 ZRJUJRRJUDGQOO-VOTSOKGWSA-N 321.336 2.986 0 1 DFAF O=C(O)c1cccc2c(-n3cncn3)c(C3(Cl)CC3)[nH]c12 587638518 MXPQEGPKLJKEHV-UHFFFAOYSA-N 302.721 2.675 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCOc4c(N)cccc41)[C@@H](C2)C3=O 587433122 OGUNCSRCOKUACH-DJJJIMSYSA-N 323.348 2.703 0 1 DFAF CCN(/C=C\c1[nH]c(=Nc2ccccc2)[nH]c2ncnc1-2)CC 584905436 SHKLUCMYFCYADL-KHPPLWFESA-N 308.389 2.783 0 1 DFAF in-vitro COc1cc2c(cc1OC)[C@H](c1nocc1C)N(C)[C@H](C)C2 962558944 AXESWUWEDDQTLH-PIGZYNQJSA-N 302.374 2.966 0 1 DFAF O=C(c1coc(-c2ccc(Br)cc2)n1)n1cccn1 1772642080 QGZQDFNBAYQJSO-UHFFFAOYSA-N 318.130 2.989 0 1 DFAF C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 12896255 VDYVABAKTVYRMT-XIRDDKMYSA-N 314.429 2.730 0 1 DFAF OCCNCc1nc2cccc(OCC3CCCCC3)c2[nH]1 1857574103 JOTPSHMPFXYVCS-UHFFFAOYSA-N 303.406 2.604 0 1 DFAF C[C@@H](O)CCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C 1857645138 AGVBGMYMFOZECS-YSHGAJCASA-N 305.462 2.994 0 1 DFAF CC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4965683 JDYQUIXACOFNLS-STQMWFEESA-N 321.396 2.984 0 3 DFAF CC(=O)Sc1ccccc1C(=O)N(CC(=O)O)C1CCCC1 26992566 ZYEJUZUNUSEAAU-UHFFFAOYSA-N 321.398 2.795 0 1 DFAF O=c1c2c(nc3cc(-c4ccc(Cl)cc4)[nH]n13)CCS2 100609078 RPPGTTKJTACHMO-UHFFFAOYSA-N 303.774 2.991 0 3 DFAF C[C@@H]1Oc2cc(O)c(Br)cc2C(=O)[C@@H]1n1ccnc1 27407171 XGEUVUCXEGQMOB-JVXZTZIISA-N 323.146 2.556 0 1 DFAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C 40874127 KIAUBZBIKKPZNR-ZWKOTPCHSA-N 301.361 2.761 0 1 DFAF CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc21 147650189 BGSREXUDBYCXIP-UHFFFAOYSA-N 310.405 2.863 0 1 DFAF CC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O 95554065 UERPCIPFAIDJGF-UHFFFAOYSA-N 301.129 2.722 0 1 DFAF CC[C@H](C)[C@@H](NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O 238747060 RKSQYDBORLFRPF-CGOYYEKTSA-N 321.417 2.554 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](CO[C@@H](C)COC)CC2=O 587479278 CVEXHPWCOMXBLC-RYUDHWBXSA-N 308.374 2.730 0 1 DFAF O=C1C[C@]2(CN=CNc3[nH]cnc32)Oc2c1ccc1c2CCCC1 587525722 PDEOHPVMJGHSPO-GOSISDBHSA-N 322.368 2.603 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)C[C@@H]1C)[C@@H](C2)C3=O 587451831 RPNDLDAEGUWGLC-PSGYZZSVSA-N 316.353 2.702 0 1 DFAF COc1cccc([C@@H](C)Cc2nc3c(O)nc(S)nc3[nH]2)c1 587932498 UXFMBENXPDUAHD-QMMMGPOBSA-N 316.386 2.702 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C(=O)O)cs1)[C@@H](C2)C3=O 587451058 IYFXFTVRVGOZTI-BONVTDFDSA-N 316.334 2.944 0 1 DFAF CCCc1c(O)ccc2c1O[C@](CC)(Cn1cncn1)CC2=O 587475097 JFSVJZRRZBLWLZ-KRWDZBQOSA-N 315.373 2.750 0 1 DFAF O=[S@@](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)CC1CC1 586959698 PKPJAGUZAQYZGA-GOSISDBHSA-N 304.202 2.923 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](OCC)[C@@H]1OC 587481207 QBBIMUKYIGBUBU-NJAFHUGGSA-N 320.385 2.873 0 1 DFAF COc1nccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060512 PBTKHVCFMXFMSN-UHFFFAOYSA-N 302.721 2.872 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cnc(C)nc1N)CC2=O 587472754 MGTTUMQTQZJERO-HNNXBMFYSA-N 313.357 2.732 0 1 DFAF COc1cc(OC)c2c(c1)OC[C@@H](Cc1ccccc1O)C2=O 202226510 KFTOKAFPMABYKK-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF Cc1oc(-c2ccoc2)nc1CN(C[C@@H]1CCC(=O)N1)C(C)C 11661864 GEBRCWZLWQDTQY-AWEZNQCLSA-N 317.389 2.732 0 3 DFAF O=C(NC1CCC1)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12479429 ZLPBJAWTIYFSCB-ZDUSSCGKSA-N 320.820 2.747 0 3 DFAF CCO[P@](=O)(O)c1cc2cc(Cl)c(Cl)cc2[nH]c1=O 13745417 RGVAPSCXVDIELI-UHFFFAOYSA-N 322.084 2.682 0 1 DFAF CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O 14613283 MBDAHWFPBNSYRC-WROLITJISA-N 308.374 2.753 0 1 DFAF COc1ccc(/C=C2\C(=O)N=C3Nc4ccccc4C(=O)N32)cc1 1649755 GINUQSSYGRTPIF-XNTDXEJSSA-N 319.320 2.500 0 1 DFAF CC[C@@]12CCCN3C(=O)C(=O)O[C@]31c1c([nH]c3ccccc13)CC2 2356442684 MIIHWGMQEHFNQG-OALUTQOASA-N 324.380 2.843 0 1 DFAF C[C@]12CC[C@H]3[C@H](CC[C@@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(N)=O 26383266 RNJIKXUNSNWFNJ-GOJGTCHSSA-N 318.461 2.609 0 1 DFAF COc1cc(Nc2cc3c(cn2)ncn3C)cc(OC)c1OC 74388812 VTEQGOBABVPANE-UHFFFAOYSA-N 314.345 2.738 0 3 DFAF c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1 40829373 MBDYMQCXLMADKW-MOPGFXCFSA-N 313.397 2.812 0 1 DFAF CCCCOC[C@H](O)CNC(C)(C)Cc1ccc(OC)cc1 40939179 YJOGIITZGLWDTB-MRXNPFEDSA-N 309.450 2.784 0 1 DFAF COC(=O)CN(C)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085844 NDCWNIGBLDWNEU-UHFFFAOYSA-N 324.336 2.740 0 1 DFAF O=C(O)COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144786862 RWSUSPJSVOJTOR-OAHLLOKOSA-N 324.254 2.929 0 1 DFAF Fc1cccc(-n2cc(NCCN3CCCCCC3)nn2)c1 143211206 PGQJJODHVJCLIA-UHFFFAOYSA-N 303.385 2.694 0 1 DFAF Cc1cc(Oc2ccccn2)ccc1-c1c(C)c(O)nc(=O)n1C 261121884 JPTZDGVIXWFXFF-UHFFFAOYSA-N 323.352 2.957 0 1 DFAF CN(C)C(=O)OCC[C@@H](CC[C@@H](O)c1ccccc1)N(C)C 473090050 UKDDGECBQDAWQV-HZPDHXFCSA-N 308.422 2.519 0 1 DFAF COc1ccc(-c2cc(=O)n3ncc(-c4cccnc4)c3[nH]2)cc1 653680384 DAQRAZDIUNMSOH-UHFFFAOYSA-N 318.336 2.760 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)ncn3C)O2 587390776 NYHGPDCVAGETHS-HNNXBMFYSA-N 308.341 2.565 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 587232507 YCWUKFPEKWDCBR-STQMWFEESA-N 319.380 2.738 0 1 DFAF O=Cc1ccc(OCc2occc2-c2nc3ncc[nH]c-3n2)cc1 586900127 DGBSHXSXVSYNQP-UHFFFAOYSA-N 320.308 2.956 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587783047 FBFHJKSBEGJRKR-INIZCTEOSA-N 324.340 2.669 0 1 DFAF Fc1cc(-c2nc3c(Cl)ncnc3[nH]2)cc(N2CCCC2)n1 587177796 ZZNIFHFBGSNTHW-UHFFFAOYSA-N 318.743 2.808 0 1 DFAF O=C(O)c1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895681 SXKUOOFGPBFGFA-UHFFFAOYSA-N 300.358 2.845 0 1 DFAF C/C1=C/CC/C(C)=C/[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1 169354644 UEJWFEVFWPBOOY-UMPTUXTHSA-N 319.445 2.943 0 1 DFAF COc1ccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)[C@H]32)cc1 169726052 HOAQKIDPCKGSCL-LSDHHAIUSA-N 322.389 2.926 0 1 DFAF NC(=O)c1cc2ccccc2n1-c1cccc(CCC(=O)O)c1 1857644157 JEBUDZMDMOLZAE-UHFFFAOYSA-N 308.337 2.747 0 1 DFAF COc1c(OC)c(OC(C)=O)c2cc(F)ccc2c1OC(C)=O 29318689 LXIDMOGRVVBYGW-UHFFFAOYSA-N 322.288 2.847 0 1 DFAF O=c1cc(-c2ccccc2)[nH]c2c1cnn2Cc1ccncc1 9368149 OXSNAVRHEHFLGP-UHFFFAOYSA-N 302.337 2.835 0 1 DFAF Cc1c(NCCN2CCOCC2)nnc(-c2ccccc2)c1C 27900863 ULLTWUMKRXWKCX-UHFFFAOYSA-N 312.417 2.505 0 1 DFAF COc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1O 13484771 QRQBJVXKGOVPPF-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CNc1nc(NC[C@H]2CCN(C)C2)nc2ccc(Cl)cc12 40392117 WHDUNKYGGPSGFZ-SNVBAGLBSA-N 305.813 2.689 0 1 DFAF O=C(O)Cc1ccn(-c2cncc(-n3ccc4ccccc43)n2)c1 84759277 TXGBBPFLTDJWOZ-UHFFFAOYSA-N 318.336 2.838 0 1 DFAF O=C(CCc1ccccc1Cl)Nc1nnc2n1CCS2 96933432 IGUUHDRIMHCZGF-UHFFFAOYSA-N 308.794 2.609 0 1 DFAF CCn1cc(-c2csc(N)n2)c(=O)c2cc(OC)ccc21 653895742 FIUJUMOJRBSPMG-UHFFFAOYSA-N 301.371 2.736 0 1 DFAF CCc1cc2c(O)nc(O)nc2nc1[C@H]1CCOC(C)(C)C1 587560804 KXRBGIXLIBLUQO-JTQLQIEISA-N 303.362 2.671 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccc(O)cc3Cl)nc12 587055585 VGMDIADXIYVFTH-UHFFFAOYSA-N 303.705 2.771 0 1 DFAF Nc1nc(O)c2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2n1 587053755 IDXFRRXHWMXZEV-PLNGDYQASA-N 322.155 3.118 0 1 DFAF COc1cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2cn1 587057717 QSBUYTQENAVAAQ-NSHDSACASA-N 302.765 2.862 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1nc(F)ccc1F)[C@@H](C2)C3=O 587426300 AYWVMKADKASVRG-XXFAHNHDSA-N 303.264 2.857 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3cncc(C)c3[nH]2)c1 586921663 KJIADDXSLQBELQ-UHFFFAOYSA-N 315.398 2.651 0 1 DFAF Cc1ccc(CSCCc2nc3c(O)ncnc3[nH]2)cc1 586971851 ZBMNIPVDQFKGMJ-UHFFFAOYSA-N 300.387 2.843 0 1 DFAF CCOC(=O)[C@@H]1CC[C@@H](C)C[C@]12NCCc1ccc(O)cc12 963342647 QYUKABYNDKAWEK-MRAWALMUSA-N 303.402 2.733 0 1 DFAF COC(=O)[C@@]1(C(F)(F)F)c2c(F)cccc2C[C@H]2CCCN21 963111807 RMIPAGDNLHCCSU-QMTHXVAHSA-N 317.282 2.777 0 1 DFAF COc1cc(-c2cnc3ccc(N)cc3n2)cc(OC)c1OC 1857585310 DGFNRQSSRMRJIM-UHFFFAOYSA-N 311.341 2.905 0 1 DFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N(C)C 767943 XGZCCCMIAWQQEO-AEFFLSMTSA-N 324.380 2.875 0 1 DFAF O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1 3980653 KMHXVUCYJPXSIV-DHDCSXOGSA-N 303.325 2.672 0 1 DFAF C[C@@H]1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)C[C@@H](O)C[C@]43C)(C2)[C@@H]1O 2356646122 QREBQWYCUWCRCL-DVXNEJBMSA-N 322.445 2.672 0 1 DFAF CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc21 29133161 SWJAFTBYNQPGLT-MRXNPFEDSA-N 308.381 2.784 0 1 DFAF C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](O)[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C2 138540364 NRRGYVQICKWYRF-NGWHVPJMSA-N 306.446 2.930 0 1 DFAF Nc1ccccc1-c1nnc(C(=O)N[C@@H]2CCc3ccccc32)o1 43076051 ZTUYFLUTMVSKRJ-OAHLLOKOSA-N 320.352 2.736 0 1 DFAF Cc1ccccc1S(=O)(=O)n1c(=O)[nH]c2ccc(Cl)cc21 45387986 PUCPHSAQZJSJLP-UHFFFAOYSA-N 322.773 2.528 0 1 DFAF CCC(CC)NC(=O)c1nc(-c2ccc(F)cc2)cnc1N 473101635 KFJRQXUFLUFHJB-UHFFFAOYSA-N 302.353 2.783 0 1 DFAF Cc1cnc(Nc2ccc(O)c(F)c2)nc1NC[C@@H]1CCCO1 299851810 KCONHJSSPGZOAN-LBPRGKRZSA-N 318.352 2.964 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2CO)N1 587828385 SIVJGSJVYHZGLU-PWZJLYFZSA-N 314.198 2.720 0 1 DFAF COc1cc2c3c(c1)O[C@]1(COCc4ccccc41)[C@@H](C2)C3=O 587454930 ZMTBIOOZPBVSRW-KXBFYZLASA-N 308.333 2.868 0 1 DFAF COC(=O)C[C@H]1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443858 QCSFFOVDMLVJES-AJAPIDPKSA-N 316.353 2.545 0 1 DFAF CCOC(=O)[C@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440337 GDPZWLYSDKJPHY-FZKQIMNGSA-N 318.369 2.791 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@H]1C[C@@H]1C(=O)OCC)CC2=O 587486710 ZMEKQCJFNXFDPO-XEZPLFJOSA-N 318.369 2.878 0 1 DFAF O=C(Cc1nc2cc(Cl)ncc2[nH]1)OCc1ccccc1 587782603 VJZRDJFNZIUCDX-UHFFFAOYSA-N 301.733 2.897 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1ccccc1F)O2 587384489 FOTLUSJHXLSFDC-KRWDZBQOSA-N 315.300 2.662 0 1 DFAF COC(=O)C[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587398220 DFRSVDLEMCJORU-APPDUMDISA-N 303.358 2.644 0 1 DFAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587162781 LOCULLSGDWSDCU-KBPBESRZSA-N 320.331 2.949 0 1 DFAF O[C@H]1C[C@@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)c2ccccc21 586903229 OOKKIPGWUCRBND-KOLCDFICSA-N 320.274 2.892 0 1 DFAF COc1ccc(CCc2cc(O)cc(OC)c2C(=O)O)cc1 13328339 GAWSNXBLUNVZCK-UHFFFAOYSA-N 302.326 2.893 0 1 DFAF biogenic Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(=O)NC1CC1 1857534804 RKHJJSDCMOEEFB-UHFFFAOYSA-N 315.398 2.783 0 1 DFAF CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1ccccc1 3933619 POYBMJBHEKRYOT-HNNXBMFYSA-N 308.399 2.643 0 1 DFAF CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cscc21 6385244 MSXIOFNEHSXSRR-UHFFFAOYSA-N 322.411 2.899 0 1 DFAF CCNc1cccnc1N1CCN(C(=O)c2cccs2)CC1 6385421 YWAULXJHUXWSTL-UHFFFAOYSA-N 316.430 2.537 0 1 DFAF CCC1(CC)C[C@H](CCNC(=O)c2ccc(OC)cc2)OC1=O 103280794 HBAXPKMPVCLFBE-HNNXBMFYSA-N 319.401 2.937 0 1 DFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1 28388185 WEKZVKNLORTLQV-UHFFFAOYSA-N 303.321 2.648 0 1 DFAF in-vivo c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1 26567049 JFMAZBIWGGSVJX-SFHVURJKSA-N 321.424 2.654 0 1 DFAF CCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)nc(N)n1 116641339 ALKWULYFERWLTF-UHFFFAOYSA-N 305.345 2.555 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)[C@H](C)c1cc(=O)cc(OC)o1 2356688843 OEFBQQFPQKKRJV-SDCOAXJVSA-N 322.401 2.632 0 1 DFAF NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1 145205101 COZIWLKAUWUAJD-SJORKVTESA-N 314.360 2.683 0 1 DFAF CSc1ncnc2c1ncn2CCCNCc1cccs1 61922470 ZERXMNLWGMPWGF-UHFFFAOYSA-N 319.459 2.790 0 3 DFAF COc1ccc2nc(C)c3c(C)nc(-c4cccnc4)n3c2n1 73159862 DNMZGQJGUUMZHN-UHFFFAOYSA-N 305.341 2.965 0 1 DFAF CO[C@H]1C=CC2=CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 14692272 RKCJHMMSHHJAEB-KXBFYZLASA-N 311.381 2.774 0 1 DFAF biogenic NC(=O)CCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1 1911583124 RGOHOPLUXSFRQA-UHFFFAOYSA-N 322.290 2.926 0 1 DFAF CCc1cn2c(Cc3ccccc3)nc3c(c2n1)CCNCC3 45290988 PRMJFRGMHJTGSX-UHFFFAOYSA-N 306.413 2.571 0 1 DFAF Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1 149953961 YIGHELMLGRDHAA-ZDUSSCGKSA-N 308.744 2.674 0 1 DFAF COc1ccc(Nc2nc3c(-c4cn[nH]c4)cccn3n2)cc1 148203112 AEQSIQIRYJGIBG-UHFFFAOYSA-N 306.329 2.872 0 1 DFAF Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3)nc12 95580878 MLXRXENPLDYOCG-UHFFFAOYSA-N 301.353 2.989 0 1 DFAF CC(=O)c1cn(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O 473111545 BPTHLLJYIMZKLB-UHFFFAOYSA-N 321.332 2.951 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CN1CCC[C@@H](C)C1)[C@@H](C2)C3=O 587440041 XZJXTFNECGKAFF-XFHNUULXSA-N 315.413 2.933 0 1 DFAF Oc1c(F)cc(F)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 587134698 VRNKCKGMOQPXMY-UHFFFAOYSA-N 304.252 2.985 0 1 DFAF N=c1[nH]c2nc([C@@H]3C[C@@H]3c3cccc(F)c3)nc-2c(Cl)[nH]1 587162560 WZCXPAUBVIBVJO-RKDXNWHRSA-N 303.728 2.781 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(CCO)cc2[nH]1 587239409 KIYCFJMZXDAZMJ-UHFFFAOYSA-N 310.357 2.564 0 1 DFAF CCOC(=O)c1c(NC(=S)NN)sc2c1[C@@H](C)CCC2 958059150 QYSVWIUQXDASIX-ZETCQYMHSA-N 313.448 2.525 0 1 DFAF Cn1cc(CNCC2(N3CCCCC3)Cc3ccccc3C2)cn1 19739770 NLMQWKAHOQBLAB-UHFFFAOYSA-N 324.472 2.533 0 1 DFAF C[C@H](O)CN1CCC(=O)N(Cc2ccccc2)Cc2ccccc21 205169106 OVQQKBNTHSVLSM-INIZCTEOSA-N 324.424 2.806 0 1 DFAF O[C@@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1 1857591544 YGACXVRLDHEXKY-RBNVPPIJSA-N 316.376 2.894 0 1 DFAF COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC 1586703 QIMGSZURBOTPMW-UHFFFAOYSA-N 302.326 2.748 0 1 DFAF COc1ccc(Br)cc1CCNCCCN(C)C 103269920 PVOGUHBDMBWUKR-UHFFFAOYSA-N 315.255 2.542 0 1 DFAF CS(=O)(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 103259375 OKDRJLOOHCPPOW-UHFFFAOYSA-N 323.761 2.915 0 1 DFAF CC(C)C[C@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26013436 FRXBVNKBAHHVGG-HNNXBMFYSA-N 307.781 2.592 0 1 DFAF C[C@@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@H]2CCOC2=O)C1(C)C 27654067 CWSRXYPRYLCAQK-AZKPJATDSA-N 314.447 2.991 0 1 DFAF O=C(O)COC1CCC2(CC1)CCN(c1ccncc1)CC2 28754697 XZGXQRAEVZSJIH-UHFFFAOYSA-N 304.390 2.712 0 1 DFAF COC(=O)c1cc(CCc2cccc(OC)c2OC)ccc1O 40975397 OLECTTRXAMFGKZ-UHFFFAOYSA-N 316.353 2.981 0 1 DFAF CCOC(=O)/C=C/c1c(C(=O)OCC)oc2ccc(O)cc12 40379082 KYHPKDPVUFJOKC-SOFGYWHQSA-N 304.298 2.891 0 1 DFAF O=C(c1ccccc1)c1sc(N2CCOCC2)nc1Cl 96907302 BCBXRCKOFWGALE-UHFFFAOYSA-N 308.790 2.864 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@H]1CCC2=O 255214734 HEPGIRKFSVUQFI-ZWRLCHQNSA-N 306.446 2.932 0 1 DFAF CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@@H]1c1ccc(O)cc1 95591821 YNBWJTOQPZIDIS-QGZVFWFLSA-N 312.325 2.501 0 1 DFAF Fc1ccccc1N=c1[nH]c(N2CCOCC2)nc2ccccc12 473082061 FYXZAURJGGSORR-UHFFFAOYSA-N 324.359 2.771 0 1 DFAF COc1ccc(CCCc2nc3ccnc(N)c3[nH]2)c(OC)c1 587928289 BCQRRSXGAGTZBL-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF COC(=O)Nc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1 587243018 AXJYDHVNASOMOI-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF Oc1nncc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023307 IITWOXLBOQAYQN-UHFFFAOYSA-N 301.356 2.911 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccnn1C)CC2=O 587478587 SNRZSZFKAJTFEW-KRWDZBQOSA-N 300.358 2.959 0 1 DFAF N[C@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587025246 JXEWJTVBFJBWLQ-LLVKDONJSA-N 309.297 2.994 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn[nH]c2)N1 587799083 WCPKDXNOIBFWDP-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 586889912 ICHNYWGAALOZIR-LBPRGKRZSA-N 309.247 2.764 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4c(c1)OCCO4)[C@@H](C2)C3=O 587452230 JXXWZHVNMKHKGY-ORAYPTAESA-N 324.332 2.955 0 1 DFAF CCc1nn(C)c(OC)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587389556 IHTRDQOFLUHXBD-AWEZNQCLSA-N 315.373 2.588 0 1 DFAF Cc1cccc(N)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962917502 HEIICMMHFYGUQG-KBXCAEBGSA-N 314.360 2.579 0 1 DFAF Cc1cc(Cl)cc2c1OCC[C@@]21c2c(cnn2C)CCN1C 963956823 ZKIBJNZTBLCGHX-KRWDZBQOSA-N 317.820 2.896 0 1 DFAF CC1=NN2C(=O)[C@@H](C)Oc3ccc(Br)cc3[C@@H]2C1 1857760094 OFRBAXXHIGBGTR-KCJUWKMLSA-N 309.163 2.879 0 1 DFAF C[S@@](=O)CCCCNC(=S)SCCc1ccccc1 1857765615 UWKPYOQMQJNUJC-LJQANCHMSA-N 315.529 2.996 0 1 DFAF O=Cc1ccc(O[C@H]2C=C[C@H](c3ccccc3)O[C@@H]2CO)cc1 13783035 PCWIBNQXCAFCDB-CEXWTWQISA-N 310.349 2.935 0 1 DFAF C/C(=C\CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)CO 169315493 NPYAJZMQILDPDH-PKLRVGMMSA-N 301.430 2.855 0 1 DFAF COCc1c2c(nn1C)CCc1cnc(Nc3ccccc3)nc1-2 169702225 CVKCYYATHRZGBS-UHFFFAOYSA-N 321.384 2.866 0 1 DFAF NS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1 1857654504 ZTNJGPMPPIESGP-UHFFFAOYSA-N 318.329 2.795 0 1 DFAF CCOc1c(C)c(C)c(Cc2cnc(N)nc2N)c(C)c1C 27104354 OMMIPZRITGPWHK-UHFFFAOYSA-N 300.406 2.864 0 1 DFAF Cc1ccc(CN2CCN([C@@H]3C(=O)Nc4ccccc43)CC2)cc1 26251022 ZMGATMJPVZPSCU-IBGZPJMESA-N 321.424 2.806 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1C[C@@H](O)C2 2356566425 HDWVMNMENSFFNJ-QAHIRVLUSA-N 308.462 2.722 0 1 DFAF NC(=O)C[S@](=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 73329751 BDNVWTNRGMPIDN-FQEVSTJZSA-N 307.802 2.741 0 1 DFAF COc1cc(OC)c2c(c1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21 14763523 HBWPKRROSQFCEU-QFYYESIMSA-N 316.309 2.725 0 1 DFAF biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(O)c2)N1 73257974 OVGJDGSIHKLNQM-DLBZAZTESA-N 322.364 2.650 0 1 DFAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2ccncc2[nH]1 587039785 UWZBNRJPETXAFY-UHFFFAOYSA-N 318.362 2.823 0 1 DFAF COc1nccc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587216765 LLHUOIZSKYIKLT-OAHLLOKOSA-N 324.384 2.695 0 1 DFAF COC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587789630 DBBHAGPJZBWXIT-OQPBUACISA-N 302.187 2.984 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1nccn1C)CC2=O 587470282 JXMVHQJENMREAN-KRWDZBQOSA-N 300.358 2.959 0 1 DFAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)c(O)c2c1CCC2 587560433 HSWJIWFFZOGKRU-UHFFFAOYSA-N 309.325 2.606 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOC2)N1 587832301 BITLMDSQYCNMTM-OQPBUACISA-N 300.171 2.738 0 1 DFAF CCNC(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1 587230944 OXJAJOIEKIDKMR-UHFFFAOYSA-N 301.268 2.530 0 1 DFAF CCNC(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587231057 RITOIRDFDRUSFR-UHFFFAOYSA-N 301.268 2.530 0 1 DFAF COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1cc(C)on1 587636980 RLHAISBVGMWQQW-UHFFFAOYSA-N 302.261 2.621 0 1 DFAF COC(=O)C[C@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587398222 DFRSVDLEMCJORU-DIFFPNOSSA-N 303.358 2.644 0 1 DFAF N[C@@H](c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C1COC1 587255685 MZUIOWCKMLSICV-SECBINFHSA-N 305.687 2.881 0 1 DFAF Cc1cc(C)c([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)[nH]1 962905031 YDABRRMRPZTGQQ-YOEHRIQHSA-N 302.349 2.633 0 1 DFAF CC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 26003940 GFQJNMAZHWYPCH-UHFFFAOYSA-N 310.346 2.681 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NC1CCCCC1 2356697279 OKDVBPWJMVNNOY-YCPHGPKFSA-N 309.523 2.904 0 1 DFAF C[C@@H]1[C@H](O)CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CC[C@@]4(C)CO)C[C@]132 2356791269 INFSJTQGRIEHHW-HENCASAXSA-N 306.446 2.787 0 1 DFAF CC/C=C/C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 33949427 IBZYPBGPOGJMBF-RKNAUQRLSA-N 323.433 2.944 0 1 DFAF endogenous,in-man CCOCc1nc(N2CCCC2)sc1C(=O)NC1CCCC1 71928127 YUAMJIWPMXFISH-UHFFFAOYSA-N 323.462 2.952 0 1 DFAF CN(C)C(=O)Oc1ccc([C@H](O)CNC2CCCCC2)cc1 1911577205 LWKLYVICZGZBDR-MRXNPFEDSA-N 306.406 2.703 0 1 DFAF Cc1cc(C)c(/C=C2\C(=O)NC(=O)N2CCc2ccccc2)[nH]1 40812333 OIZWXLBSTUDGDX-LFIBNONCSA-N 309.369 2.767 0 1 DFAF Cc1cc(O)cc2c1Oc1c(C=O)c(O)cc(C)c1C(=O)O2 140099934 QQDBQWUHQOGQCJ-UHFFFAOYSA-N 300.266 2.852 0 1 DFAF C1=C2CCCN[C@@H]2[C@@]2([C@H]3CCCCN3)C[C@@H]1[C@H]1CCCCN1C2 238776813 BVSPPBKONISENN-UEDWAMCQSA-N 315.505 2.681 0 1 DFAF CN1C(=O)N(c2ncc(C#Cc3ccccc3)cn2)CC1(C)C 144440020 UNEVLWUUXBQMAX-UHFFFAOYSA-N 306.369 2.527 0 1 DFAF CN1CCN(C(=O)[C@]2(c3ccccc3)C[C@H]2c2ccccc2)CC1 95556035 MLIHDSVHTICHFF-FPOVZHCZSA-N 320.436 2.886 0 1 DFAF CC[C@H](C(=O)C[C@@H](C)C(=O)OC)[C@H]1CCCCN2C(=O)CC[C@@H]12 238755924 NUHKGPDBRUDFLM-BARDWOONSA-N 323.433 2.572 0 1 DFAF O=C(O)COc1ccc(NC(=O)Nc2ccccc2)cc1F 473092129 ZWVNQOREXSOYEC-UHFFFAOYSA-N 304.277 2.933 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(C(F)(F)F)cc3O)nc2n1 587368935 XSUMJWQLVQVESN-UHFFFAOYSA-N 323.230 2.827 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCC14CCOCC4)[C@@H](C2)C3=O 587450684 FRTBLOJZHTYRPY-SCLBCKFNSA-N 300.354 2.772 0 1 DFAF COC(=O)CC[C@H](N)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587258399 KBDRORMVYBUSGE-QMMMGPOBSA-N 319.258 2.674 0 1 DFAF CCOC(=O)C1([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1 587401799 YNGPNRCODWJDLW-INIZCTEOSA-N 303.358 2.644 0 1 DFAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cncnc4[nH]1)(C3)C2 587949813 CSJWLYSZMHPYCX-GKUGFIGPSA-N 312.373 2.506 0 1 DFAF CC(C)Cc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)n[nH]1 963027382 NWOJWAMJYSJQKH-BUXKBTBVSA-N 324.428 2.751 0 1 DFAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2 13327525 OQJXNTUJUHDHSF-GFCCVEGCSA-N 314.337 2.854 0 1 DFAF biogenic,in-vitro OCC1(C[C@H]2CCCCO2)CCN(Cc2cccc(O)c2)CC1 13659363 GJSVBDIJGKQRAB-GOSISDBHSA-N 319.445 2.926 0 3 DFAF O=c1c(-c2cc[nH]n2)c[nH]c2c(-c3cccc(Cl)c3)cnn12 1857756444 IMEKWEZPJDSENW-UHFFFAOYSA-N 311.732 2.733 0 1 DFAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN(c2cnccn2)C1 6747286 OSTQIGHROBPPPA-MRXNPFEDSA-N 314.433 2.700 0 1 DFAF CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 6875462 KCDORLUSYZUNPF-HUUCEWRRSA-N 314.410 2.795 0 1 DFAF C[C@@H]1CN([C@@H](C(=O)NCc2ccccc2)c2ccccc2)C1=O 28521152 HBLFSZGECJTOKZ-RHSMWYFYSA-N 308.381 2.522 0 1 DFAF CC=C(C)C(=O)O[C@@H]1c2cc(C(C)=O)ccc2O[C@H]1C(C)(C)O 2356464904 FQXIHYUDYIZZGU-HZPDHXFCSA-N 318.369 2.972 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)O[C@H]1CN2CCC1CC2 29462248 BWPLDGQUFBEEKZ-ABAIWWIYSA-N 309.793 2.745 0 1 DFAF COc1cc2oc(-c3cccc(O)c3)cc(=O)c2c(O)c1OC 38440889 HGMXYCLTWNAEBU-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(F)ccc2s1 34269651 YGPFSCORKRFQSF-ZDUSSCGKSA-N 304.390 2.864 0 1 DFAF CNCCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1 73315284 OHPOOLJRLATCPR-UHFFFAOYSA-N 316.796 2.592 0 1 DFAF O=C(NC[C@@H]1CCNC1)c1ccccc1-c1nc(Cl)cs1 49037632 TXGGREMXAJGSJO-SNVBAGLBSA-N 321.833 2.803 0 1 DFAF c1ccc2sc(NC3=NC[C@@]4(CN5CCC[C@@H]4C5)O3)nc2c1 144020463 YEDNHYAORODQHQ-BZNIZROVSA-N 314.414 2.559 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc4nonc14)[C@@H](C2)C3=O 587439355 VGCGVSXPCDTPQD-APPDUMDISA-N 308.293 2.720 0 1 DFAF C[C@]1(c2cnc[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590245 SAPCDKYTASJQPZ-CRAIPNDOSA-N 322.320 2.992 0 1 DFAF Cc1nc(Br)sc1-c1nc2c(N)ccnc2[nH]1 587011125 LAYLGVGEWQUMJW-UHFFFAOYSA-N 310.180 2.735 0 1 DFAF CCOC(=O)c1ccc2[nH]c(-c3cccnc3N(C)C)nc2c1 587195855 LHTPEPGJOLXEAM-UHFFFAOYSA-N 310.357 2.868 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1ccnn1C)N(C)[C@@H](C)C2 962625007 LKXLDTCBWRITCV-KPZWWZAWSA-N 315.417 2.577 0 1 DFAF C[C@@H]1C(=O)[C@@]2(C=CN1C)NCCc1c(Cl)cc(Cl)cc12 963111766 SBWWKENHRXNZAK-PSLIRLAXSA-N 311.212 2.751 0 1 DFAF O=c1oc2ncccc2n1CCN1CCC(c2ccccc2)CC1 16340 AQYDSCUKIDXRRW-UHFFFAOYSA-N 323.396 2.869 0 1 DFAF O=C1CCc2cc(-n3cnnc3)ccc2N1Cc1ccccc1F 103244181 RQWHIGKBGHLCOD-UHFFFAOYSA-N 322.343 2.886 0 1 DFAF CSc1ncnc2c1ncn2CCCN(C)Cc1ccco1 61922472 IVDRSAGNUUASGE-UHFFFAOYSA-N 317.418 2.663 0 3 DFAF CC=C1CN(C)C[C@@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@H]12 2356567178 LAXAPBLASXHNHX-GOEBONIOSA-N 324.424 2.953 0 1 DFAF CN(C)CCC(=O)N1c2ccccc2NC(=O)c2ccccc21 28770914 OESDBDNRVHIIOB-UHFFFAOYSA-N 309.369 2.869 0 1 DFAF O=c1sn(CCc2ccccc2)c(=O)n1C1CCCCC1 1911581589 LRKZAGMQOOEWMC-UHFFFAOYSA-N 304.415 2.819 0 1 DFAF O=C(CONC(=O)c1ccccc1)Nc1ccc(Cl)cc1 45339205 RXFWHHMVHQICSJ-UHFFFAOYSA-N 304.733 2.640 0 1 DFAF Cc1nc(C)c(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)nc1C 473126352 SFBBHGSSUHIMAA-RMKNXTFCSA-N 312.325 2.719 0 1 DFAF O=C(O)c1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1F 586903857 QPWZPNNDSKFSDS-BMIGLBTASA-N 312.300 2.969 0 1 DFAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cncnc2[nH]1 587109772 ULAJBZZRFNZCNN-UHFFFAOYSA-N 308.219 2.737 0 1 DFAF CCOC(=O)C[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587398343 FDFYSTLEVLBPIH-KRWDZBQOSA-N 303.358 2.644 0 1 DFAF O=C(O)c1cccnc1SCc1nc2ccc(Cl)nc2[nH]1 586967030 PKOGGEAAMQTQPL-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF COc1cc2c3c(c1)O[C@@]1([C@H]4CCO[C@H]4C14CCC4)[C@@H](C2)C3=O 587453921 QETDJATUCKDMNC-BZDUDZIASA-N 312.365 2.770 0 1 DFAF Cc1cc(C)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586967382 ZGFIQMKVRQAKRE-UHFFFAOYSA-N 302.359 2.673 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C(=O)O)C[C@H]1C)O2 587405668 YAFUFWOWRKUCSF-AGKHESDQSA-N 303.358 2.802 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1cccs1)O2 587413833 PPVMNIKTNKJARV-OAHLLOKOSA-N 303.339 2.584 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587233914 BUXLTNUFPYWHJA-RQJHMYQMSA-N 301.243 2.570 0 1 DFAF CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21 12503928 BWLWUGBHOXIUBP-UHFFFAOYSA-N 311.389 2.808 0 1 DFAF in-vivo CNc1ccc(-c2ccc(OC)c(OC)c2OC)ccc1=O 13837249 QFGFYLMUCXJTQE-UHFFFAOYSA-N 301.342 2.781 0 1 DFAF CC1=N[C@@]2(N=C1N)c1cc(Br)ccc1CC21CC1 169708726 DFCZJGXXKNWQJL-CQSZACIVSA-N 304.191 2.770 0 1 DFAF CN1CCO[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 2356505314 AAXFWENLIKGYNS-KRWDZBQOSA-N 311.381 2.650 0 1 DFAF N=C1NC(c2ccccc2)=C(CC(=O)O)[C@H](c2cccs2)N1 103262245 PPQIJBGICPULFV-OAHLLOKOSA-N 313.382 2.803 0 1 DFAF Cc1ccc([C@H]2C[C@H]3C=C[C@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 100662196 IHNCWQSEFKFQIZ-SIRPWMCASA-N 315.413 2.933 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1ccccc1N 22058041 YIRWRFQFYVRQPJ-WSTOHFRZSA-N 316.357 2.690 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@@H]([C@@H](C)O)OC2=O 2356802352 SCVLNOPFMYZVNT-KYOSRNDESA-N 320.385 2.634 0 1 DFAF CCOc1ccc(C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1 2356843330 NKUQIYDOZWNRGC-AWEZNQCLSA-N 323.389 2.948 0 1 DFAF Cc1csc2c(=O)n(CCCn3ccnc3)c(=S)[nH]c12 138385502 PEIDWGXLRCWHPG-UHFFFAOYSA-N 306.416 2.716 0 1 DFAF O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2ncon2)CC1 43080672 VWTOOZUTLQWOPP-LSDHHAIUSA-N 312.373 2.515 0 1 DFAF C[C@@H](O)[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@H]32 238772511 WNGWCVVDZAVOGU-LWLQIGSTSA-N 312.413 2.596 0 1 DFAF CCCCOC(=O)CCC[C@@H]1NC[C@H]2CCCN3CCC[C@H]1[C@H]23 473087070 JRJVACCZXMNRBW-VXNCWWDNSA-N 322.493 2.962 0 1 DFAF O=c1cc(CO)oc([C@@H](c2ccccc2)c2ccc(O)cc2)c1O 299827630 GTIQXIOYFJHZPA-KRWDZBQOSA-N 324.332 2.724 0 1 DFAF O[C@H](c1ccc(Br)cc1)c1nc2cnccc2[nH]1 586998248 ZRIHYGOIHJFAKV-GFCCVEGCSA-N 304.147 2.802 0 1 DFAF Clc1ncc2nc(-c3csc([C@@H]4CCCO4)n3)nc-2[nH]1 587017558 YCYFSKCYCMIAFS-QMMMGPOBSA-N 307.766 2.933 0 1 DFAF Cc1c(Br)ccc2nc(/C=C\S(C)(=O)=O)[nH]c12 586923504 NYXIVCHZEGCNBB-WAYWQWQTSA-N 315.192 2.649 0 1 DFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CCN(C)C 587868468 LWKDOOZOSPHWLW-UHFFFAOYSA-N 314.311 2.534 0 1 DFAF CCOC(=O)[C@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439769 CWOWQYYYNRLBHS-PCJJGOFDSA-N 316.353 2.545 0 1 DFAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cccc(C(N)=O)c3[nH]2)cc1 586884900 BHGPCVNPURPRRO-MEDUHNTESA-N 309.369 2.807 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Cl)cnn1C)O2 587379092 SHNKGOAPQQORLF-OAHLLOKOSA-N 305.765 2.845 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(CO)C2)N1 587824752 DHMDCFWEFUOVBV-NQTXRORDSA-N 314.198 2.720 0 1 DFAF COC(=O)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587401783 YIIPCLUBSKZMET-SFHVURJKSA-N 311.337 2.611 0 1 DFAF COC(=O)c1cc2[nH]c(C(C)(C)CSC)nc2cc1OC 586968489 FNADFIROIGBPPW-UHFFFAOYSA-N 308.403 2.999 0 1 DFAF Oc1ncnc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12 587073403 HUQZHVKKRYMBAP-UHFFFAOYSA-N 300.749 2.986 0 1 DFAF Clc1ncc(-c2nc3cncc(Br)c3[nH]2)cn1 587085940 PGECTEHXLRCDBI-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF CC(C)=CCC/C=C/CO[P@@](=O)(O)OP(=O)(O)O 13533646 YJTQQQQPZUKKGG-GQCTYLIASA-N 300.184 2.515 0 1 DFAF in-vitro O=C(NCCC1=NCCN1)[C@H](c1ccccc1)C1CCCCC1 26385705 LZSPODURFRKUQU-GOSISDBHSA-N 313.445 2.859 0 1 DFAF CC[C@@H]1Cc2c(C)nc3ncnn3c2N1Cc1ccccc1F 28022484 ACNNHKGYJMCFSS-CYBMUJFWSA-N 311.364 2.913 0 1 DFAF CO/C(O)=C1/C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1cccc(C)n1 29483616 WUUPCRGMUKNXIN-DKXRRRNBSA-N 303.318 2.872 0 1 DFAF CCOC(=O)[C@@]1(C)C[C@]12C(=O)Nc1ccc(Br)cc12 34817203 ZEXNUKPCLKNTAG-KGLIPLIRSA-N 324.174 2.612 0 1 DFAF COc1ccc(/C=C2/N=C(C)N(Cc3ccncc3)C2=O)cc1 84636013 TYHLNVCGCCXUKO-GZTJUZNOSA-N 307.353 2.892 0 1 DFAF Cc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1 95572588 IYULEYZAESYWCI-UHFFFAOYSA-N 321.384 2.530 0 1 DFAF Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)n2)n1 96175628 OKOONRHWCUKDSH-UHFFFAOYSA-N 307.313 2.620 0 1 DFAF O=C(CN1C(=O)C(=O)c2ccc(Cl)cc21)Nc1ccccc1 96934401 FPUGZPUQGVNYHE-UHFFFAOYSA-N 314.728 2.508 0 1 DFAF Cn1c(-c2ccccc2O)cnc1S(=O)(=O)c1ccccc1 103244461 ZBUVODURGKCABV-UHFFFAOYSA-N 314.366 2.626 0 1 DFAF CCN1CCO[C@]2(CCC[C@@H]2COCc2csc(C)n2)C1 299843033 LEJLAUAMXWXXJR-GDBMZVCRSA-N 310.463 2.859 0 1 DFAF N=C(N)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587060024 YOJPTVFHDJFPMV-ZDUSSCGKSA-N 300.749 2.582 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1C(F)F)[C@@H](C2)C3=O 587423606 UCTUUDVUQHRFMY-BJOHPYRUSA-N 320.295 2.855 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCC14CCOCC4)[C@@H](C2)C3=O 587450687 FRTBLOJZHTYRPY-UGSOOPFHSA-N 300.354 2.772 0 1 DFAF O=C1C[C@H](CO[C@H]2CCOC2)Oc2c1ccc1c2CCCC1 587535896 PBWLMZPRIVICRD-UONOGXRCSA-N 302.370 2.705 0 1 DFAF COC1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601090 QVWBGBXCXBUGAP-AAEPOTHZSA-N 312.321 2.901 0 1 DFAF CC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1 587605775 AUPCDXWQDNCTHT-WMLDXEAASA-N 312.321 2.759 0 1 DFAF O=C1COc2cc3nc(C(=O)CCc4ccccc4)[nH]c3cc2N1 587954473 WJLVKUMAGRKTDC-UHFFFAOYSA-N 321.336 2.709 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1cncn1C)N(C)[C@H](C)C2 962618969 CULIFRYXILXPJM-KZULUSFZSA-N 315.417 2.577 0 1 DFAF C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4C[C@@]2(O)[C@@H]2C[C@H](O)[C@@H]5CCCC[C@@H]5[C@]42N13 2356571976 LRLHCPGABATAKK-LCXRMCMRSA-N 317.473 2.550 0 1 DFAF C[C@@H]1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@H](C(=O)O)C[C@@H](O)C[C@]43C)(C2)[C@H]1O 2356646124 QREBQWYCUWCRCL-PQRKNTSHSA-N 322.445 2.672 0 1 DFAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(C1CCCCC1)C2 2356754410 BGNZZDKQVXJDQF-QGZVFWFLSA-N 303.450 2.726 0 1 DFAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCO 4212773 FVYAKOYSEBOKLZ-SJORKVTESA-N 318.417 2.809 0 1 DFAF CN1C(=O)C(C)(C)c2cc3nc(-c4ccncc4)n(C)c3cc21 29310922 XRUSWUPNRLPGJK-UHFFFAOYSA-N 306.369 2.889 0 1 DFAF S=C1NCCN1CC1CCN(CCCC2CCCC2)CC1 61936160 SMNZWNOHOMYRCD-UHFFFAOYSA-N 309.523 2.859 0 3 DFAF CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 34801303 YHFQMWFGXWPJJT-XMOMREJFSA-N 303.446 2.987 0 1 DFAF CNc1nc(N2CCC(C)CC2)nc2cc(OC)c(OC)cc12 82131223 KXRCODMGKPLTNW-UHFFFAOYSA-N 316.405 2.925 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2CC[C@H]1C2 253654815 GCEUBBGDHJJDSY-YYWXWVFPSA-N 316.401 2.959 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C(=O)OC)(C(C)C)CC2=O 587478162 IDUZJAGCUODBCP-KRWDZBQOSA-N 306.358 2.878 0 1 DFAF CO[C@@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536059 RCJXOTZXJKNKET-SJLPKXTDSA-N 302.370 2.705 0 1 DFAF CCOC(=O)c1ccc2nc(CSC(C)(C)C(=O)O)[nH]c2c1 586958776 GJHCTVBJTMKDSM-UHFFFAOYSA-N 322.386 2.836 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C(C)(C)CSC)[nH]c2c1 586969750 XJNZHKDYVJWFMQ-UHFFFAOYSA-N 312.460 2.997 0 1 DFAF N[C@H](Cc1nc2nc(Cl)c[nH]c-2n1)c1ccccc1Cl 587057589 PZDDPWSKKIVVJH-SECBINFHSA-N 308.172 2.854 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1nn(C)cc1Cl)[C@@H](C2)C3=O 587423005 SDPBFMUQKCURAP-QFYYESIMSA-N 318.760 2.745 0 1 DFAF Cc1ccnc2c1CCN[C@H]2c1cnn(-c2cccc(F)c2)c1 963068436 LAPPEBAGXCNKSP-KRWDZBQOSA-N 308.360 2.950 0 1 DFAF COc1cc([C@@H]2NCCc3c(OC)ccc(Cl)c32)ccn1 963272331 ZUWGSIMTUFTJKE-INIZCTEOSA-N 304.777 2.987 0 1 DFAF Cc1cccc(Nc2cc(NCCN(C)C)ccc2C(N)=O)c1 1772573538 SPNLDARDZVWDAV-UHFFFAOYSA-N 312.417 2.811 0 1 DFAF O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc2C1 5148623 UXMIHCNKGBJULT-UHFFFAOYSA-N 309.413 2.737 0 3 DFAF Cc1noc(NS(=O)(=O)c2cccc3cc(N)ccc23)c1C 13602343 ZUSFHCBGYVFRLE-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](C)[C@@H]1CCCO 13634959 QHEVYPRSXCUAOW-XUWXXGDYSA-N 319.401 2.927 0 3 DFAF O=C1N(c2ccc(Cl)cc2)CCN1[C@@H]1CN2CCC1CC2 13765740 ZPRGXIMBEQNKQE-OAHLLOKOSA-N 305.809 2.676 0 1 DFAF CC1(C)C=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1 13795434 XUNHLHCXHFWEKJ-UHFFFAOYSA-N 312.394 2.543 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3cnc(Cl)nc3)cc2)CO1 169701185 XHSWMYHFWGXNGB-LBPRGKRZSA-N 317.780 2.520 0 1 DFAF Oc1cc2c(c3c1C[C@@H]1CCCO[C@@H]1O3)C[C@H]1CCCO[C@H]1O2 1857632230 YSKOMGGEYXAFDM-YPUQLRDCSA-N 318.369 2.767 0 1 DFAF CCC(C)(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1 4375319 XZKAKJJNLHHQRS-UHFFFAOYSA-N 304.438 2.615 0 3 DFAF O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccccc1 101839964 FRWKUMBGUCKZFC-OAGGEKHMSA-N 301.386 2.672 0 1 DFAF C[C@H]1CC[C@H](NC(=O)c2cnc(N3CCCCC3)cn2)CC1 100200214 SWGICZNSJYGOJJ-OKILXGFUSA-N 302.422 2.775 0 1 DFAF Clc1ccccc1-c1cc(NCCN2CCOCC2)ncn1 33361847 BJDHOKBPNIZJPY-UHFFFAOYSA-N 318.808 2.541 0 1 DFAF CCc1n[nH]c2c1CN(C(=O)c1cccc(-c3ncc[nH]3)c1)CC2 32577652 RNYCWILSTCBRNZ-UHFFFAOYSA-N 321.384 2.561 0 1 DFAF Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2 49018152 WCWBZWWIBIRQCZ-UHFFFAOYSA-N 321.262 2.700 0 1 DFAF O=C(O)c1cc(F)cc2[nH]c([C@@H]3COc4ccccc4O3)nc12 323123019 MDUDGQAYHJUKBW-ZDUSSCGKSA-N 314.272 2.913 0 1 DFAF CCCc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1 84614552 CFMYMIWNISMQCL-HNNXBMFYSA-N 318.442 2.995 0 1 DFAF O=C(N[C@H]1COc2ncccc21)[C@H]1Cc2ccc(Cl)cc2C1 144943702 JZRNRYBIEPTAQX-WFASDCNBSA-N 314.772 2.700 0 1 DFAF NC(=O)c1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081750 ZTPUOTIMDBXVKA-CYBMUJFWSA-N 313.744 2.991 0 1 DFAF Cc1cc(Br)c2[nH]c(/C=C/S(C)(=O)=O)nc2c1 586923597 RMQCFEHXDVFWBU-ONEGZZNKSA-N 315.192 2.649 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 587236392 VVWSBPKMYIDMIC-KBPBESRZSA-N 321.380 2.991 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccncc1)O2 587386493 JUPHHZWDVUDGHA-MBNRZODZSA-N 323.396 2.908 0 1 DFAF COC1CCC([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CC1 963548015 DDYPXEFIWCSVLN-WSWZPAPSSA-N 319.401 2.546 0 1 DFAF CC(C)c1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)on1 962908081 TYTLIQYWIUCUKM-WFASDCNBSA-N 304.321 2.625 0 1 DFAF O=C(O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1O 143580093 YKCNSCBFAMKEJJ-UHFFFAOYSA-N 314.128 2.799 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc4[nH]ncc4c3)c12 206743706 ZHJGJULKMLIJRD-UHFFFAOYSA-N 307.313 2.678 0 1 DFAF CN(C)C(=O)CCN[C@]1(c2ccccc2Cl)CCCCC1=O 1857535716 OSOJBNVCDMUKLO-KRWDZBQOSA-N 322.836 2.746 0 1 DFAF CCCN1CCCC[C@@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857546940 ZVUXZJGJTULSRK-GFCCVEGCSA-N 304.369 2.738 0 1 DFAF Cc1cccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)n1 201481 AJLJWHJXHDKZMQ-UHFFFAOYSA-N 309.325 2.751 0 1 DFAF COc1ccc(-c2cn3c4ccccc4n(N)c3n2)cc1OC 217362 VLKPMMZYFKMKEC-UHFFFAOYSA-N 308.341 2.687 0 1 DFAF CC(=O)O[C@@H]1C[C@]2(c3ccccc3)C(=O)c3ccccc3N2O1 1633309 OENWUPKAOPGLHR-WMZOPIPTSA-N 309.321 2.809 0 1 DFAF O=C(c1nnc(Cc2ccc(F)cc2Cl)o1)N1CCCC1 6823054 XLLZQITYSLHVDA-UHFFFAOYSA-N 309.728 2.689 0 1 DFAF COc1ccc(CN[C@H]2[C@H]3[C@H]4C[C@H]5[C@@H]6[C@H]4C[C@H]3[C@H]6[C@@H]52)cc1OC 101699941 KNBHNNRMMAKKFI-DYFYKDIKSA-N 311.425 2.940 0 1 DFAF Cc1ccc([C@@H](O)[C@@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26008917 ZQCUPHXTIYEYEM-RTBURBONSA-N 323.396 2.516 0 1 DFAF Cc1csc(-c2nc(N)[nH]c2-c2ccc3c(c2)OCO3)n1 73389774 VYIPRPUNIQBGCD-UHFFFAOYSA-N 300.343 2.820 0 1 DFAF COc1ccc(OC)c(-c2cc3nc(N)nc(N)c3cc2C)c1 72113088 COSWOOIXZCPISM-UHFFFAOYSA-N 310.357 2.787 0 1 DFAF COc1cc2c(cc1OC)[C@@]13C=C[C@@H](OC)C[C@H]1N(CC3)C2 14587207 WFMPBYKDVOTCEI-XWIAVFTESA-N 301.386 2.504 0 1 DFAF biogenic COC(=O)/C(=C/c1ccccc1)Cn1nnnc1-c1ccccc1 45288426 UGRJGLGGZFSCPR-FOWTUZBSSA-N 320.352 2.597 0 1 DFAF CNC(=O)[C@@H](SCc1ccc(Cl)cc1)c1csnn1 40584711 QSSPSNWKZTVTBH-NSHDSACASA-N 313.835 2.912 0 1 DFAF C[C@@H]1[C@@H](NC(=O)C[C@H]2Nc3ccccc3NC2=O)CCC[C@H]1C 263592291 KXUMMGRAULKKMW-LMOYCYGVSA-N 315.417 2.750 0 3 DFAF CCCC[n+]1cn(Cn2nnc3ccccc32)c2ccccc21 653693451 RRCIUUZPKVLPRU-UHFFFAOYSA-N 306.393 2.979 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOc3ccc(O)cc31)O2 587414552 VURLOGDBGKJZKZ-GOSISDBHSA-N 311.337 2.926 0 1 DFAF Cc1cc(Br)c(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1F 587137888 QQNCPRLFKGQOOO-UHFFFAOYSA-N 322.141 2.594 0 1 DFAF COc1ccc(/C=C/Cc2nc3ccnc(O)c3[nH]2)c(OC)c1 587930728 UPYMCPALXHAFEJ-ONEGZZNKSA-N 311.341 2.937 0 1 DFAF C[C@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)N(C)C 587191951 PNDYBXDYYLZNOF-ZCFIWIBFSA-N 317.618 2.866 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cn1nnc3ccccc31)O2 587390367 GWLJJPCAYVXHMW-GOSISDBHSA-N 322.368 2.746 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1ncn(C)c1C)N(C)[C@H](C)C2 962642201 YRLIVVASNHNEEP-ZMZPIMSZSA-N 315.417 2.712 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CCO 169314704 KNWOGINMROQWCY-RVHYNSKXSA-N 323.436 2.937 0 1 DFAF COc1ccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)[C@@H]32)cc1 169726049 HOAQKIDPCKGSCL-CABCVRRESA-N 322.389 2.926 0 1 DFAF O=C(Nc1ccc([C@H]2CCCNC2)cc1)c1cnc(Cl)cn1 117712763 VCQRGMMHDZMTLR-LBPRGKRZSA-N 316.792 2.849 0 1 DFAF CCC=C[C@@H]1C[C@](O)(CC)[C@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@H]1C 2356409888 VUYLBQKFSMHJLC-NGWYZYIVSA-N 310.434 2.823 0 1 DFAF O=C1[C@H]2[C@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1CCCCc1ccncc1 100015946 BHPDPZBEKYGROF-TVFCKZIOSA-N 324.424 2.992 0 1 DFAF Cc1ccc(C(=O)NCCN(C)C)c2nc(-c3ccccc3)[nH]c12 27898778 HFARSCUUTSMWMK-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF Cc1cc(C)n(CC[C@@H]2CC(=O)Nc3cc4[nH]ncc4cc32)n1 67675875 VXNLPZWVSYIRLB-GFCCVEGCSA-N 309.373 2.892 0 1 DFAF Cc1cncn1CCCCN/C(=C\[N+](=O)[O-])NC1CCCCC1 139680844 KJDYILRPNDWKLG-FOWTUZBSSA-N 321.425 2.559 0 1 DFAF Clc1ccccc1[C@@H](CNCN1CCCC1)n1ccnc1 40576485 UNNMSJVUOQQCDD-MRXNPFEDSA-N 304.825 2.769 0 1 DFAF CSc1ccc(C[C@@]2(O)c3ccccc3C3=NCCN32)cc1 40564304 ADGLMIDNYWKXGU-GOSISDBHSA-N 310.422 2.872 0 1 DFAF CCCCn1cc(C(=O)c2ccc(OC)cc2O)ccc1=O 45253489 KHBDXIPNAKERAC-UHFFFAOYSA-N 301.342 2.594 0 1 DFAF COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1n1cncn1 96916656 OEFHCFJPACRIGG-AEFFLSMTSA-N 321.336 2.844 0 1 DFAF CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1CC(=O)Nc1nccs1 25428143 AWZUGSWVXZSCEM-WCQYABFASA-N 321.446 2.756 0 1 DFAF biogenic CC(C)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610755 RMKHUHPETPIULU-MAUKXSAKSA-N 314.337 2.741 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(=O)O)ccc1O)O2 587405149 UVUUWINMFWFBEU-OAHLLOKOSA-N 313.309 2.688 0 1 DFAF COc1cc2nc(-c3c(N)cccc3C(=O)O)[nH]c2cc1OC 587248797 WIILFZCGIIACTD-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF COc1cc2c3c(c1)OC1(C[C@@H]4CCC[C@H](C1)N4C)[C@@H](C2)C3=O 587435764 JVUHIVRAILDNGX-SGEDTQHRSA-N 313.397 2.828 0 1 DFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)C(F)(F)F 587650116 XNMKSCKYUVIFME-UHFFFAOYSA-N 305.277 2.625 0 1 DFAF Fc1cc(-c2nc3cnc(Cl)[nH]c-3n2)cc(N2CCCC2)n1 587177687 UHSIFUOWSYJUNQ-UHFFFAOYSA-N 318.743 2.759 0 1 DFAF COC(=O)[C@H](N=O)[C@@]1(C(C)C)NCCc2c1sc(C)c2C 963018009 DJVPMIKRXUHDLJ-SWLSCSKDSA-N 310.419 2.670 0 1 DFAF CCn1ncc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1F 963642641 ZBGJVNGLWXEWTH-HWPZZCPQSA-N 319.380 2.683 0 1 DFAF CC[C@@]1(c2ccc(OC)nc2)c2ccsc2CCN1C(N)=O 962707990 JDVFUZYHLVKPLC-MRXNPFEDSA-N 317.414 2.742 0 1 DFAF CCOC(=O)[C@]1(CC(=O)CC)NCCc2cccc(Cl)c21 963382039 ZGOWCVATMFGTGH-MRXNPFEDSA-N 309.793 2.613 0 1 DFAF CCc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1 9201 QLMJXRSFPIZIKN-CMDGGOBGSA-N 315.394 2.739 0 1 DFAF C/C=C\[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCCC1 5954590 AAGWGNWTWBWIPB-XBOQXDAGSA-N 307.434 2.511 0 1 DFAF COc1ccc2c(c1)[C@H](C=Cc1ccccc1)[C@@H]([C@H](O)CO)O2 1857623249 UESHQFMAZLOOKG-WDYCEAGBSA-N 312.365 2.606 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1cccc(F)c1 103222866 HLAMVPAHUGEXIS-SECBINFHSA-N 306.226 2.580 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 2356574584 FRGRUUXTFQKZFS-VKLWHRHCSA-N 306.446 2.930 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](O)CC[C@H]12 2356600015 WARJRVLSUJRZKT-FOZYLQORSA-N 306.446 2.930 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1CCC2=O 2356695141 VKBJORLECFCFBA-IDCWITKFSA-N 306.446 2.930 0 1 DFAF CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC 22511086 RAWGGSALHMYDNF-UHFFFAOYSA-N 306.337 2.705 0 1 DFAF COc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1 42920241 LIGSZPKQICJMNT-UHFFFAOYSA-N 318.446 2.851 0 1 DFAF Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCC2 96271505 IUAMQYPSXGNDDJ-UHFFFAOYSA-N 316.430 2.503 0 1 DFAF CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)O)ccc21 473155171 PQNOPLIZJHVXRU-INIZCTEOSA-N 308.337 2.757 0 1 DFAF Cn1ncc(Cl)c1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873452 BTTCMIHDJNLQKL-UHFFFAOYSA-N 318.695 2.870 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CO2)N1 587830885 GMRNSLVRCFEQOA-KEMBBXRSSA-N 300.171 2.736 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(N)ccnc1Cl)[C@@H](C2)C3=O 587419566 GVIFQYGRPBWTTC-BJOHPYRUSA-N 316.744 2.815 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccnc(O)c2[nH]1 586915581 GBKCVYYPSBEENE-KZULUSFZSA-N 323.352 2.880 0 1 DFAF CNc1c(F)cccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587135433 AJSHHXQVMDBMPC-UHFFFAOYSA-N 312.304 2.742 0 1 DFAF Oc1nc(O)c2ccc(-c3ncc(Cl)cc3Cl)nc2n1 587369035 RPWAXSINKHPRAT-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccnc(O)c2[nH]1 587234218 XXDCQBIKPFUENI-VHSXEESVSA-N 318.377 2.824 0 1 DFAF Nc1cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cn1 587075648 GIEZEKWFQBPDOS-ZDUSSCGKSA-N 313.748 2.811 0 1 DFAF COc1cc(-c2nc3cccc(OC)c3[nH]2)cc(OC)c1O 587786333 SMPKMMMEFTTXBD-UHFFFAOYSA-N 300.314 2.961 0 1 DFAF O=C(O)C[C@H](NC(=O)c1ccc(F)cc1)c1ccccc1F 41532144 DWOQYNUCVKGBHE-AWEZNQCLSA-N 305.280 2.911 0 1 DFAF O=C(O)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1 13491950 YWOBNNJZEWLGBH-UHFFFAOYSA-N 306.321 2.819 0 1 DFAF Cn1c(=O)c2nc(-c3ccccc3)nn2c2cc(Cl)ccc21 13677406 CZHZOZYWSHRAGI-UHFFFAOYSA-N 310.744 2.902 0 1 DFAF NC(=O)c1coc(/C=C/CCCCCCCCC(=O)O)cc1=O 14439502 CFCNZKAZHHLTLD-VQHVLOKHSA-N 321.373 2.957 0 1 DFAF COc1ccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)[C@@H]32)cc1 169726050 HOAQKIDPCKGSCL-HUUCEWRRSA-N 322.389 2.926 0 1 DFAF NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O 1553167 CQCXWWWNUFQYJS-UHFFFAOYSA-N 310.332 2.910 0 1 DFAF in-vivo C[C@]12C[C@H](O)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356324209 HILNXGBHRIVSOD-KNLOAGOXSA-N 306.446 2.930 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc([C@@](C)(O)CO)cc3CC[C@H]12 2356378402 JGNPUBAMNFDQHS-WTGUMLROSA-N 318.457 2.889 0 1 DFAF C[C@@H]1Cc2cc(F)cc(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 101274894 ITPCIXZLLSUVGL-SWHYSGLUSA-N 319.376 2.931 0 1 DFAF CC1(C)Oc2ccccc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O 27653841 DOTZHSPIIRVCTE-SJORKVTESA-N 309.365 2.916 0 1 DFAF CSC=CC(=O)N1CCC[C@H]1NC(=O)C=Cc1ccccc1 2356552671 YLMPRYKWNQIADE-HNNXBMFYSA-N 316.426 2.641 0 1 DFAF NC(=O)c1ccc2[nH]c3ncnc(NC4CCCCC4)c3c2c1 34041213 WUAXOTPSRRVAFG-UHFFFAOYSA-N 309.373 2.955 0 1 DFAF CC(C)c1nc2c(NCC3CC3)ncnc2n1C[C@@H]1CCCO1 82185187 QACBNAAWMDCUCT-ZDUSSCGKSA-N 315.421 2.951 0 1 DFAF Cc1cc2c(nc1C)CCCN2S(=O)(=O)c1ccccc1 199725562 HTGZBWNGDFJWNM-UHFFFAOYSA-N 302.399 2.840 0 3 DFAF CN(C)c1ccc(-c2cncc3sc(C(N)=O)c(N)c23)cc1 621431196 CSMNIBNQJFJUBH-UHFFFAOYSA-N 312.398 2.710 0 1 DFAF Clc1cccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)c1 473082064 GBHJQZREUFIXRN-UHFFFAOYSA-N 323.747 2.768 0 1 DFAF COc1cc2c3c(c1)O[C@](CO)(c1ccc(C)cc1)[C@@H](C2)C3=O 587452454 UXGZOULVKVBIGK-HNAYVOBHSA-N 310.349 2.639 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)ncn1)[C@@H](C2)C3=O 587422899 VUXXXESCUBNIFP-MGPLVRAMSA-N 316.744 2.801 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCOC1 587605807 BCYZSQWIPIWRJX-GEWABHDNSA-N 312.321 2.759 0 1 DFAF CCOC(=O)C[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440663 HNVUCPNTGGWPNQ-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF COC(=O)CCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445071 WJYGWAUURHMJTI-QWHCGFSZSA-N 304.342 2.545 0 1 DFAF Nc1ccnc2[nH]c(-c3cc(Br)cc(C=O)c3)nc12 586981503 DICDEUHQIFSLRU-UHFFFAOYSA-N 317.146 2.782 0 1 DFAF Clc1nccc(-c2nc3ncc[nH]c-3n2)c1Br 586979958 ZCQFBTMHORABKK-UHFFFAOYSA-N 310.542 2.782 0 1 DFAF Cc1c(F)ccc2c1[C@@](C)(Cc1ncccc1C(=O)O)NCC2 962296148 FAHUNSMZXYBMMD-GOSISDBHSA-N 314.360 2.831 0 1 DFAF OCC1(C[C@@H]2CCCCO2)CCN(Cc2cccc(O)c2)CC1 13659361 GJSVBDIJGKQRAB-SFHVURJKSA-N 319.445 2.926 0 3 DFAF CN1CCN(Cc2ccc(-c3ccccc3)cc2)[C@@H](CCO)C1 169310664 RNDLOMZZZOGTKN-FQEVSTJZSA-N 310.441 2.852 0 1 DFAF O=C(O)C[C@H](NC(=O)c1cccc(F)n1)c1ccccc1Cl 261103993 HAVNQZIDDXYPOV-LBPRGKRZSA-N 322.723 2.820 0 1 DFAF CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)c(O)c1 1688423 LKPVJSUEFCRVQN-UHFFFAOYSA-N 306.387 2.629 0 1 DFAF CC=C[C@]1([C@H](C)C=C2OC(=O)C(O)=C2C)OC(=O)C(O)=C1C 2356323785 NSRXVOHWZMHZHS-VPTHRUTESA-N 306.314 2.599 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)CSc2ncccc2C(=O)O)[C@@H]1C 4195254 FOKXVWIISHBNCQ-DMDPSCGWSA-N 322.430 2.813 0 1 DFAF O=C(O)CN1C(=O)[C@H](Nc2ccccc2)CCc2ccccc21 53313944 PCAGUNTYOILENZ-OAHLLOKOSA-N 310.353 2.531 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(OC)C2=O 2356396291 GQAQEZUJJKQLJG-ZDUSSCGKSA-N 311.337 2.985 0 1 DFAF NCCCCN(Cc1ccccn1)Cc1nc2ccccc2[nH]1 66076849 OROVXBXVHGZRDH-UHFFFAOYSA-N 309.417 2.699 0 1 DFAF CCOc1ccc(C(=O)c2cc(O)c(OC)c(OC)c2O)cc1 3200782 BKFGETNNNHDCBQ-UHFFFAOYSA-N 318.325 2.745 0 1 DFAF biogenic,in-vitro Cn1cc(CN2CC[C@]3(CCCN(CC(C)(C)C)C3)C2)cn1 39515487 AAWMCDUOGYHGBU-GOSISDBHSA-N 304.482 2.754 0 1 DFAF Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1 14589170 PYQFQGXOARMGAQ-UHFFFAOYSA-N 305.135 2.675 0 1 DFAF biogenic O=C(O)c1sccc1-n1[nH]c2c(cnc3ccccc32)c1=O 137879222 STNKHMWNXYOHEQ-UHFFFAOYSA-N 311.322 2.627 0 1 DFAF O=C(Nc1ccc(-c2cn[nH]c2)cc1)N[C@@H](CO)c1ccccc1 95591331 WMVYJMKZRNNBMQ-KRWDZBQOSA-N 322.368 2.932 0 1 DFAF C/C=C1/CN2CC[C@@]34C[C@@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14 238731205 IHNSJWNRRVPFCE-ZHFRFLGXSA-N 322.408 2.831 0 1 DFAF CC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N=c1cc[nH]cc1 621429307 BXZCUPKDFYKGSF-MRXNPFEDSA-N 317.433 2.553 0 1 DFAF COc1ccc(N2C(=O)CS[C@@H]2c2cccnc2)cc1OC 473110340 VLPVBFUSVMAKOY-MRXNPFEDSA-N 316.382 2.877 0 1 DFAF COC(=O)CSc1c(C)c(O)c(C)c2c1OC(=O)CC2(C)C 473130579 KTFLJWLASMPVMV-UHFFFAOYSA-N 324.398 2.861 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(OC)nccc3[nH]2)cc1 587788003 YSDMYTQQRQXMNF-STQMWFEESA-N 323.352 2.910 0 1 DFAF N[C@@H](N=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1 587149108 CWLLBRSPMRACCI-KBPBESRZSA-N 317.299 2.613 0 1 DFAF CCCc1sc(N)nc1-c1nc2cc3c(cc2[nH]1)OCO3 587013842 ZLPHTKZDBMMPNS-UHFFFAOYSA-N 302.359 2.950 0 1 DFAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1Nc1ccccc1Cl)[C@@H]1C[C@@H]31 1772598210 ALKFTNASVMVEAM-XQLQCCRHSA-N 314.772 2.720 0 1 DFAF COc1c2ccoc2nc2ccc3c(c12)[C@H](O)[C@H](O)C(C)(C)O3 13307741 VRLGGDYMZHKWMO-ZFWWWQNUSA-N 315.325 2.555 0 1 DFAF Brc1ccccc1-n1nnc(-c2nccs2)n1 13545588 BHBCGKYLCOVGAF-UHFFFAOYSA-N 308.164 2.548 0 3 DFAF COc1ccc(-c2cc(NC[C@@H](O)CO)c3ccccc3n2)cc1 13818382 UOIOPSUOYHJLGS-CQSZACIVSA-N 324.380 2.676 0 1 DFAF CCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)O 169333599 GGRKCFMQQFWFIX-KONPQCLYSA-N 308.466 2.826 0 1 DFAF COc1cc(O)ccc1C1=CC(=O)O[C@@H]1Cc1ccc(O)cc1 205826154 XJORRMKNTDEGHL-QGZVFWFLSA-N 312.321 2.658 0 1 DFAF N=C1c2cc(C=O)cc(O)c2-c2c1c(O)c1c(O)cccc1c2O 2356492866 DOQMQJQSESKCPL-UHFFFAOYSA-N 321.288 2.871 0 1 DFAF CC=C1CO[C@H](O)[C@@H]2[C@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C 2356496186 FEDYHEMKHJSLQB-BIJUBFLFSA-N 324.424 2.997 0 1 DFAF S=C(Nc1ccccc1)Nc1ccc(NC2=NCCN2)cc1 29133576 FKJGIXUGYMDDHF-UHFFFAOYSA-N 311.414 2.867 0 1 DFAF COCCNc1sc2c(C)c(O)c3ccccc3c2[n+]1C 27725960 GUBXXIXLXDQEDW-UHFFFAOYSA-O 303.407 2.951 0 1 DFAF C[C@H]1CCCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)C1 28866120 RVGXVMWCHSVJNV-NSHDSACASA-N 319.355 2.875 0 1 DFAF Cc1cnc2c(NCCN)nc3cc(-c4cccnc4)sc3n12 28950716 QRMPHRQKRHURFB-UHFFFAOYSA-N 324.413 2.685 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946632 MSVWOZQPSNZAGP-AGWIIJTJSA-N 306.446 2.642 0 3 DFAF C[C@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)CNC(=O)N1 71331660 LVRFBKYOLZFRBR-LJQANCHMSA-N 319.364 2.723 0 1 DFAF COc1cc(O)c2c(c1)C(=O)[C@@]1(O)c3ccccc3C(C)(C)[C@H]1C2 13383523 WCFDSFKWIUXBOY-YLJYHZDGSA-N 324.376 2.935 0 1 DFAF biogenic N#Cc1c[nH]c2nccc(-c3ccc(CN4CCOCC4)cc3)c12 219696916 NQDGORODAYJETA-UHFFFAOYSA-N 318.380 2.934 0 1 DFAF CCc1cc(O)nc(SCc2nc3c(C)ccnc3[nH]2)n1 586966549 IDVUKJJYICIACI-UHFFFAOYSA-N 301.375 2.617 0 1 DFAF NC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587242775 ZOHXZBVYBJKTFJ-UHFFFAOYSA-N 324.340 2.882 0 1 DFAF COc1cc(C)c(N)c(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587248997 GYJCGMGMXWNUEO-OAHLLOKOSA-N 311.345 2.853 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)C[C@H]1C)[C@@H](C2)C3=O 587451827 RPNDLDAEGUWGLC-FLGGFAOOSA-N 316.353 2.702 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)ncc1O)[C@@H](C2)C3=O 587421701 RDAITCBMWDXGGO-QFYYESIMSA-N 317.728 2.938 0 1 DFAF Oc1nc(O)c2ccc([C@H]3CC=C(Br)CC3)nc2n1 587365493 DEJLXRHYFYPPJC-ZETCQYMHSA-N 322.162 2.982 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](CC(=O)O)[C@@H]1C)[C@@H](C2)C3=O 587448807 GKOKUHGTXTVHFB-PSGYZZSVSA-N 316.353 2.702 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc12 587152424 MZZJSMALKQPONN-NKWVEPMBSA-N 320.324 2.897 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(CC(=O)O)c1)O2 587406052 DPNLSFTZOFVMPW-INIZCTEOSA-N 311.337 2.911 0 1 DFAF Cn1nccc1C(=O)c1c(-c2ccnn2C)[nH]c2cc(F)ccc12 587635078 CVSBGBTYDUCZOV-UHFFFAOYSA-N 323.331 2.672 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2O)N1 587833631 ORMXGPBSSIQXNQ-WZYXQFPFSA-N 314.198 2.863 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccnc(O)c2[nH]1 587070021 OUSXMGRPZQSSBH-SNVBAGLBSA-N 302.765 2.602 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1c(N)ccnc1F 963049856 BFGDMHYCHXSGFE-KRWDZBQOSA-N 324.359 2.595 0 1 DFAF CCN1C[C@H](C)Cn2c(=O)[nH]c3cc(Br)cc1c32 5596541 OFBMYVVLHPCLAM-QMMMGPOBSA-N 310.195 2.568 0 1 DFAF CC(=O)NCCNc1cc(-c2ccccc2C(F)(F)F)ncn1 4239250 BVEWSYYMWMJCFX-UHFFFAOYSA-N 324.306 2.710 0 1 DFAF CC(=O)N[C@H](C(=O)NCc1ccccc1)c1c[nH]c2ccccc12 27998224 ROSGAPPESINHTO-SFHVURJKSA-N 321.380 2.662 0 1 DFAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCCC2)C1 26816296 BHYRKTMHKRROFV-HZPDHXFCSA-N 306.837 2.998 0 1 DFAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3C)cc1OC 74375127 QHKYKPPWILFOKR-UHFFFAOYSA-N 313.353 2.864 0 3 DFAF CCC[C@@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)OC(C)=O 15256850 FKJFEUMJGJLNNK-GJZGRUSLSA-N 310.390 2.816 0 1 DFAF biogenic COc1c2c(nc3ccccc13)O[C@@H](C(C)(C)OC(C)=O)C2 14659774 NQILKTMHLCTFNB-CQSZACIVSA-N 301.342 2.889 0 1 DFAF biogenic CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC)cc2[nH]1 45496216 SIJUCHAWQHDVQI-UHFFFAOYSA-N 311.345 2.775 0 1 DFAF COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21 49115224 QKNADAQNYDFJFJ-UHFFFAOYSA-N 309.413 2.989 0 1 DFAF c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1 96914915 RMQHUSYJHBQWMD-IEZWGBDMSA-N 315.461 2.802 0 1 DFAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1F 95894349 JYRNGMOKTPWGSF-GBESFXJTSA-N 312.388 2.604 0 1 DFAF CCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@H]2C1 299811387 LOODWSOHSDGHAH-MRXNPFEDSA-N 304.434 2.719 0 1 DFAF CCc1nccnc1[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587436078 NAHSYDIMQOMJQC-XIKOKIGWSA-N 310.353 2.710 0 1 DFAF COc1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2n1 587059107 MIDMVIWVUDBHQA-NSHDSACASA-N 302.765 2.862 0 1 DFAF CCCCS(=O)(=O)N[C@@H](c1nc2cncc(C)c2[nH]1)C(C)C 586932357 CYLTWNAFKJNMAN-CYBMUJFWSA-N 324.450 2.683 0 1 DFAF Cc1c(-c2nc3cc(C(=N)N)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586905717 ZUVOKZRLKXOXMG-LBPRGKRZSA-N 310.357 2.785 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccncc1)(c1ncc[nH]1)O2 587396343 JHVGEWMZLJSBIQ-GOSISDBHSA-N 320.352 2.604 0 1 DFAF CCOC(=O)C[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400179 OQOIQUZKHKFCBM-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(F)ccc21 587385518 SZHUELFEMARECO-QGZVFWFLSA-N 312.300 2.529 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(Br)ncc2[nH]1 586906082 IOYSBKXNSQXUHS-ZCFIWIBFSA-N 310.151 2.530 0 1 DFAF COc1cccc2nc(CSc3ncccc3C(=O)O)[nH]c12 586968143 KHDHSJZBDRLYKC-UHFFFAOYSA-N 315.354 2.957 0 1 DFAF CC[C@]1(C[C@H]2CCCO2)NCCc2ccc(C(=O)N(C)C)cc21 962933222 SRBPMOAPOCAZNA-VQIMIIECSA-N 316.445 2.709 0 1 DFAF COc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1 1857766710 GWYKZFCDZDRTTE-UHFFFAOYSA-N 302.378 2.850 0 1 DFAF O=C(C=Cc1ccccc1)NCCNC(=O)C=Cc1ccccc1 1857623577 KRKHZGROVOQDOS-UHFFFAOYSA-N 320.392 2.646 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@H]3O 101450610 KOZSZPHYRMXVGE-OXGKVWRLSA-N 304.361 2.965 0 1 DFAF CCCC[C@@](O)(Cn1cncn1)[C@](C)(O)c1ccc(Cl)cc1 26008832 DSFPPUJPRUNVCI-HZPDHXFCSA-N 323.824 2.761 0 1 DFAF CC1=C(N)N(CC(=O)c2ccc(Br)cc2)[CH]C=C1 2356864934 KPODZVVMBQYZGQ-UHFFFAOYSA-N 306.183 2.856 0 1 DFAF COc1cc([C@H]2COc3cc(O)ccc3C2)c(OC)cc1O 14758793 LSIPNEJSUADHJC-LLVKDONJSA-N 302.326 2.834 0 1 DFAF biogenic COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1[C@@H]1CC=CCC1 136270100 RWZHZUAECFZYRS-NFAWXSAZSA-N 305.374 2.670 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@@H](C[C@H]1CCC[C@H](C)O1)C2 48643538 COFDRZBGPVKKJQ-ZLKJLUDKSA-N 306.358 2.830 0 1 DFAF in-vitro O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nnco2)CC1 43071442 QYMLHNYPNZUQCL-CABCVRRESA-N 312.373 2.515 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(F)c(F)c1)[S@]2=O 40587711 JLFVUZCFZROFLE-FOUOIGACSA-N 314.353 2.521 0 1 DFAF CC(C)Cc1nc2nc(N3C[C@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231571 IYIXRGQFSKFQPT-CHWSQXEVSA-N 314.433 2.999 0 1 DFAF COc1cc(CO)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144912551 VKTAJQFERGDDBP-HNNXBMFYSA-N 310.271 2.966 0 1 DFAF Cc1nn(Cc2nc3cc(F)cnc3[nH]2)c(C)c1Br 586979245 ULAMUEFTFWRBKI-UHFFFAOYSA-N 324.157 2.721 0 1 DFAF COc1nccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12 587163148 NGMWOKABULNKKH-UHFFFAOYSA-N 314.320 2.677 0 1 DFAF COc1cccc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587932443 UMVPGVJGLZBXLE-UHFFFAOYSA-N 308.263 2.923 0 1 DFAF Oc1nc2cc3nc([C@H]4C[C@H](O)c5ccccc54)[nH]c3cc2[nH]1 586904442 UBMCQAHMYIMDEZ-BONVTDFDSA-N 306.325 2.714 0 1 DFAF COC(=O)c1ccnc2nc(-c3ccc4oc(=O)ccc4c3)[nH]c12 586918741 RLFYMDVNPMJZFD-UHFFFAOYSA-N 321.292 2.518 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOC2)N1 587836175 SHFOTGVVOIWDFS-OQPBUACISA-N 300.171 2.738 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(F)cnc(Cl)c2[nH]1 587093396 DIEHOZGCIURCGL-SCSAIBSYSA-N 324.665 2.880 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc3c(cc2[nH]1)OCO3 587928946 FEPIBLBMEMPCGX-UHFFFAOYSA-N 310.309 2.726 0 1 DFAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cnncc2[nH]1 587109979 ZCJHLSHMXYMPJC-UHFFFAOYSA-N 308.219 2.737 0 1 DFAF CCOC(=O)[C@H](C)n1cccc1[C@H]1NCCc2c(C)ccnc21 963078506 XWMPLUIUMKGDER-SUMWQHHRSA-N 313.401 2.551 0 1 DFAF C[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccnc3)oc2c1 168973016 HZPCPJCKBVVBPN-JTQLQIEISA-N 306.325 2.750 0 1 DFAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CNCC5CC5)CC4)c23)[nH]1 1772651470 QLUKZYRGZUMPFR-HDJSIYSDSA-N 324.432 2.879 0 1 DFAF CN1C(N)=NC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 13678242 VLMWVSSEOQKRQE-XYOKQWHBSA-N 301.733 2.728 0 1 DFAF C/C(NNS(=O)(=O)c1ccccc1)=C1/C=Nc2ccccc21 15934495 XSDZIOMWVRXJDX-NTCAYCPXSA-N 313.382 2.617 0 3 DFAF Cn1cnc2c(N3CCCCC3)nc(-c3ccccc3O)nc21 1857535416 UUIXDCTVGMCVPG-UHFFFAOYSA-N 309.373 2.726 0 1 DFAF Cc1noc(C)c1-c1nc(N2CCOCC2)c2ccccc2n1 4268387 NKXOHBFFXOYTCL-UHFFFAOYSA-N 310.357 2.738 0 1 DFAF CCc1nc2nc(C)cc(Nc3ccc4c(c3)OCCO4)n2n1 6791257 IJRIKKYLROLIIT-UHFFFAOYSA-N 311.345 2.510 0 1 DFAF CC[C@@H](C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1 13643942 SPOICDXSIBSZGJ-SSDOTTSWSA-N 321.324 2.564 0 1 DFAF CCC[C@@H](C)c1[nH]nc2c1CN(c1cc(C)nc(N)n1)CC2 20271249 WJBQCHRAXPCIBQ-SNVBAGLBSA-N 300.410 2.557 0 1 DFAF C[C@H](c1cccc(Cl)c1F)S(=O)(=O)c1cccc[n+]1[O-] 27546447 BDRWGMWZBONJID-SECBINFHSA-N 315.753 2.647 0 1 DFAF c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CCNCC1 29047627 OMUNCTQJLGEHQC-UHFFFAOYSA-N 305.385 2.731 0 1 DFAF Oc1ccc(C2=NO[C@H](c3noc(C(F)(F)F)n3)C2)cc1F 42924184 VUBBLNMHPOQZNG-VIFPVBQESA-N 317.198 2.799 0 1 DFAF O=C(NC1CCNCC1)c1ccccc1-c1nc(Cl)cs1 49046535 QHHODKKFJBFHSW-UHFFFAOYSA-N 321.833 2.945 0 1 DFAF CNCC[C@H](c1ccc(Oc2ccccc2)cc1)n1ncnn1 64361652 KDXSYBHZURGCGB-QGZVFWFLSA-N 309.373 2.664 0 1 DFAF CCOc1cc([S@](C)=O)ccc1-c1nc2cc[nH]cc-2n1 101338874 PEBCINXHBCQMAU-OAQYLSRUSA-N 301.371 2.713 0 1 DFAF Cc1ccc(C)n2nc(CCc3c[nH]c(-c4cscn4)n3)nc12 147852081 ASWPXIZGUQHKFP-UHFFFAOYSA-N 324.413 2.978 0 1 DFAF CC[C@@]12CC[C@@H](O)N3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@H]32 238731533 GPZAAEDJFTXBIR-ZAWLATJESA-N 312.413 2.944 0 1 DFAF CC[C@@H]1CN(C)[C@H]2Cc3c(OC)ccc(SC)c3C[C@@H]2O1 253646345 NNFKMJUFCVPTPY-WPGHFRTFSA-N 307.459 2.994 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCO3 586907383 LQOGQIJXRIFYNE-VIFPVBQESA-N 310.309 2.872 0 1 DFAF COc1c(F)ccc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1N 587132586 DMBHYGGPXXQJEC-CQSZACIVSA-N 315.308 2.684 0 1 DFAF CC1=C(c2cc3c4c(cccc4n2)CC3)[C@H](C)n2nnnc2N1C 587211436 GGGVSIZHEQZYLK-NSHDSACASA-N 318.384 2.762 0 1 DFAF Cc1cccc(CSc2nc3c(O)nc(N)nc3[nH]2)c1C 653903308 FLMGIWDNRKBELS-UHFFFAOYSA-N 301.375 2.550 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 254095606 CXGDRQWRJUSSAR-KNNLCQGQSA-N 308.462 2.722 0 3 DFAF Cc1ccc(-c2nnc3ccc(S[C@H](C)C(=O)O)nn23)cc1 4164868 JAMKGUQXTQHPSZ-SNVBAGLBSA-N 314.370 2.665 0 3 DFAF Cc1cnc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)cn1 4258356 DAKKMYZKBHRHRE-UHFFFAOYSA-N 320.400 2.920 0 1 DFAF CC(=CC=C[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@H](C)[C@H](O)[C@H](C)[C@@H]12)C(=O)O 2356679845 JHSQFDKHGZYBKL-FZANTTLGSA-N 320.429 2.780 0 1 DFAF COc1c(C)c2c(c(O)c1CO)C(=O)C[C@H](c1ccccc1)O2 38960326 NYMCJKZZZIZEPS-CQSZACIVSA-N 314.337 2.908 0 1 DFAF Cc1c(Cc2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 71330189 HMJHBMWNGSFTJJ-UHFFFAOYSA-N 300.745 2.659 0 1 DFAF C[C@H](O)[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@@H]32 15149013 WNGWCVVDZAVOGU-MNXTYGCHSA-N 312.413 2.596 0 1 DFAF biogenic Oc1nn2c(COc3ccc(Cl)cc3Cl)nnc2s1 49055633 PBHMWTAOGZHVMW-UHFFFAOYSA-N 317.157 2.777 0 1 DFAF O=NN1[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 195410647 NQYAWVYAHULNLU-YHUYYLMFSA-N 319.320 2.585 0 1 DFAF Cc1ccc(Oc2cncc(NC(=O)c3cccc(C)n3)n2)cn1 96175620 OWXGYCMGEFJXRO-UHFFFAOYSA-N 321.340 2.928 0 1 DFAF Cc1c(C(=O)c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1O 148347406 ZXFPUUSDJNLZSD-UHFFFAOYSA-N 317.271 2.611 0 1 DFAF CC(C)CN1C(=O)C=C(Br)/C1=C/Br 473155064 OTHUHGXMVIOREW-YWEYNIOJSA-N 309.001 3.000 0 1 DFAF Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1[C@H]2COC[C@H]21 653827677 IFZXXRSSOBBLAV-HALDLXJZSA-N 312.344 2.906 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1cc(CO)ccn1)CC2=O 587490826 ZPFHJKYGXBJGOJ-QGZVFWFLSA-N 313.353 2.939 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=N)c1ccncn1 587870667 PBBOJQBXLXQPHJ-UHFFFAOYSA-N 311.320 2.752 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](C(=O)C(F)(F)F)CC2=O 587461894 NWUOIMOVSRJNRD-LLVKDONJSA-N 302.248 2.810 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C4CC4)nn1C)[C@@H](C2)C3=O 587432128 NMMCBWMHGLMUFV-SGTLLEGYSA-N 310.353 2.795 0 1 DFAF O=C1COc2cc3[nH]c(C4(c5ccccc5O)CC4)nc3cc2N1 586896625 FYUANVNMKLDXRS-UHFFFAOYSA-N 321.336 2.679 0 1 DFAF Cn1ncnc1[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587516573 DETNMCAZZWVGMT-IBGZPJMESA-N 323.396 2.965 0 1 DFAF Nc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2cn1 586979535 OUZBFSKZHWCQGP-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccs1)(C(=O)O)O2 587413168 NBUYHDRFEYYCEN-INIZCTEOSA-N 317.366 2.670 0 1 DFAF Cn1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)c(C(F)(F)F)c1 587115224 JPSXZFLSGFFZTJ-UHFFFAOYSA-N 307.279 2.871 0 1 DFAF COc1cccc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586969102 SSYCVIMKUUNALG-UHFFFAOYSA-N 315.354 2.810 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)cnc1N)[C@@H](C2)C3=O 587422980 RZYRNOIFKBXGCQ-BONVTDFDSA-N 316.744 2.815 0 1 DFAF CN(C)C(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587134451 GIZOSKSCRYNPEK-UHFFFAOYSA-N 316.311 2.792 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](N1CCCCCC1)CCC3 587557230 HGHFBQZMSHIRNF-ZDUSSCGKSA-N 314.389 2.689 0 1 DFAF CCC(=CCN1Cc2c(C)ncc3[nH]c(=O)n(c23)C[C@@H]1C)CC 5836877 PSMFJKOTMICIEL-LBPRGKRZSA-N 314.433 2.984 0 1 DFAF C[C@@]12CCN(CCO)[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 12478017 BSIXKFWZOQKKGU-ACJJDMNUSA-N 307.478 2.657 0 1 DFAF COc1cc(O)cc2c1C(=O)[C@@H](Cc1ccc(O)cc1)CO2 13327501 COVYMSXAVAIXCI-NSHDSACASA-N 300.310 2.540 0 1 DFAF biogenic COC(=O)[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccccc1 169560421 DHVYNXNFGIFYMA-WBMJQRKESA-N 310.353 2.815 0 1 DFAF COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1 426659 KIIXTPQSPKGAJF-UHFFFAOYSA-N 321.262 2.752 0 3 DFAF C[C@]12CC(=O)[C@](C)(C1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 4126757 MDBKRUGEHSLJED-OMNBBPDLSA-N 317.772 2.835 0 1 DFAF CC=Cc1cc(=O)c([C@H]2OC(=O)c3cc(O)cc(OC)c32)co1 2356628289 NVHLCBWXUVVGMN-MRXNPFEDSA-N 314.293 2.647 0 1 DFAF CC[C@@H]1C[C@]2(CC)OC(=CC(=O)OC)[C@]3(CC)OC(=O)[C@@H]1[C@@H]23 2356641251 KDYHKOBFPGRFTR-NKJUWPKISA-N 308.374 2.590 0 1 DFAF COc1ccc(Cn2cnnc2-c2ccc3[nH]cnc3c2)cc1 118807894 JZAMRKLFZURLCV-UHFFFAOYSA-N 305.341 2.878 0 1 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccc(F)cc1F 38248246 JLKWVZVEDXWTOT-QMMMGPOBSA-N 324.216 2.719 0 1 DFAF COc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1OC 6403313 JQVMODDCULNOHN-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic O=C(COc1ccc2oc(=O)ccc2c1)Nc1ccc(F)cc1 653799977 RBHQQGBVEBLFET-UHFFFAOYSA-N 313.284 2.950 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3cnc(Cl)[nH]c-3n2)cc1 587938329 UZKSEJCCOKLHDO-PRHODGIISA-N 318.764 2.804 0 1 DFAF N[C@@H](N=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587176172 GLOGRCGJPLEPBP-AWEZNQCLSA-N 310.292 2.969 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CCO[C@@H]12 587607571 IAOCRBCIGMFDEI-KNBCFDHBSA-N 324.332 2.901 0 1 DFAF Cc1[nH]c2ccccc2c1C(=O)C[C@@]1(O)C(=O)Nc2ccccc21 5811406 JGAKLIFHUBFLPQ-IBGZPJMESA-N 320.348 2.889 0 1 DFAF CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1 12478402 MKAKCIMEKOVLHX-HNNXBMFYSA-N 301.367 2.916 0 3 DFAF C/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 13521863 DKBIXFIOAKBLJB-YCRREMRBSA-N 302.359 2.695 0 1 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 169293208 ASGRTYKWASRDOG-YYAJDYIMSA-N 324.332 2.708 0 1 DFAF CCNC(=O)Nc1ccc(Oc2cccc(C(=O)O)c2)cn1 169313071 DZNKXRIFPGIGMF-UHFFFAOYSA-N 301.302 2.714 0 1 DFAF CC(C)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169316551 YRJZWCMXEMCYTJ-UHFFFAOYSA-N 311.341 2.572 0 1 DFAF CN(C)CCCN1C(=O)[C@H](Cc2ccccc2)Oc2ccccc21 169324422 DOEIUWVBEONPRW-IBGZPJMESA-N 324.424 2.975 0 1 DFAF Cc1nn(C)c2nc3ccc(F)cc3c(NCCCN(C)C)c12 169325972 NYVDQSXKDYYBCW-UHFFFAOYSA-N 315.396 2.933 0 1 DFAF Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 3815013 IWWBRNDEGOVCTK-UHFFFAOYSA-N 308.389 2.727 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@H]34 2356450261 NDMCSKPJAMKSOO-UYKLPWQDSA-N 324.424 2.555 0 1 DFAF CCCCOc1ccc(Nc2c(N(O)C(C)C)c(=O)c2=O)cc1 101208733 ITRNRXGBNQYRLT-UHFFFAOYSA-N 318.373 2.809 0 1 DFAF Cc1[nH]nc(N)c1-c1nc2cc(F)c(CN(C)C)cc2s1 114398051 SEUQVSLHPQREFI-UHFFFAOYSA-N 305.382 2.778 0 1 DFAF C[C@@H]1CN(CCn2ccc3ccc(Br)cc32)CCN1 22939966 DZXLWJYPMFJUFQ-GFCCVEGCSA-N 322.250 2.698 0 1 DFAF Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2C(=O)O)c1 28376062 ZMSNYRQHDBSPKG-UHFFFAOYSA-N 315.350 2.885 0 1 DFAF C[C@@]1(O)CC(=O)O[C@H](CSc2nc(-c3ccccc3)c[nH]2)C1 27440233 BFNUYIURBCSDIJ-LRDDRELGSA-N 318.398 2.625 0 1 DFAF O=C(COc1cccc2c1NC(=O)CC2)Nc1ccc(F)cc1 95596074 PVKKZHREBZURLI-UHFFFAOYSA-N 314.316 2.728 0 1 DFAF COc1ccc(N2C(=O)C[C@H](c3noc4ccccc34)C2=O)cc1 299825554 DIHIKQTUCPSSBC-CQSZACIVSA-N 322.320 2.884 0 1 DFAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(OC(C)=O)C1 587478970 LGKKEVGWBXZZQU-UHFFFAOYSA-N 304.342 2.774 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3nc(Cl)c[nH]c-3n2)c1 587241925 FNQXFJKCSWIWOR-UHFFFAOYSA-N 301.737 2.507 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CCCCC1OCCO1)[C@@H](C2)C3=O 587455737 PZJUJPRTKGWNFQ-KGLIPLIRSA-N 318.369 2.745 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(OCCCF)cc3)nc2n1 587368026 GRVWBSNOMNGHTN-UHFFFAOYSA-N 315.304 2.841 0 1 DFAF Nc1ncnc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c12 587068774 YOKHQMLFTBAAKJ-UHFFFAOYSA-N 311.736 2.646 0 1 DFAF CCC(CC)NC(=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873919 PQDDPMCDHOFWDK-UHFFFAOYSA-N 317.320 2.740 0 1 DFAF C[C@@H](S/C=C1/NC(=O)c2c(sc3c2CCCC3)N1)C(=O)O 958059120 FUKNKNZVNHUDIN-LWYMYGMPSA-N 324.427 2.787 0 1 DFAF Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)N2CCCc3cccc1c32 962148097 QZLWBZURERRJQS-HXUWFJFHSA-N 322.383 2.816 0 1 DFAF Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)N2CCCc3cccc1c32 962148094 QZLWBZURERRJQS-FQEVSTJZSA-N 322.383 2.816 0 1 DFAF COC(=O)/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12 1772604468 DSQSRIOQMWVLNQ-BQYQJAHWSA-N 309.325 2.723 0 1 DFAF COC[C@H]1CCN(Cc2cn(C)nc2-c2ccccc2F)C1 12203276 DUCRJYLUTHDJRE-ZDUSSCGKSA-N 303.381 2.695 0 1 DFAF C[C@@H]1CN(c2nncc(-c3ccc4ccccc4c3)n2)CCN1C 12595959 UEBDOLYYGJUBHL-CQSZACIVSA-N 319.412 2.832 0 1 DFAF NS(=O)(=O)c1cc2c(cc1Cl)N(Cc1ccccc1)CC2 169339079 SOWUCVLQZPZLMM-UHFFFAOYSA-N 322.817 2.550 0 1 DFAF CCC(=O)N1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1 201464396 VFNQOUQSCDHZQZ-QGZVFWFLSA-N 314.429 2.829 0 3 DFAF O=C1c2cc(COc3ccccc3)nn2CCN1c1cccnc1 205323398 DGGXNFIGWVTELR-UHFFFAOYSA-N 320.352 2.518 0 1 DFAF CC[C@@H](OC(=O)c1ccco1)C(=O)NCc1ccc(OC)cc1 1381018 HTBGYXWJDILLMP-CQSZACIVSA-N 317.341 2.540 0 3 DFAF CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12 4822965 YQPNCKRVCLIZLL-UHFFFAOYSA-N 311.345 2.661 0 3 DFAF CCCc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cn1 103178312 YPDCOFMTRRILLF-UHFFFAOYSA-N 320.824 2.913 0 1 DFAF CNC(=O)[C@H](OC)c1cccc(COc2ccccc2OC)c1 103199565 MKYRDCYIADQMKW-QGZVFWFLSA-N 315.369 2.708 0 1 DFAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCc1cccc(Cl)c1 101703865 OLXZZHLNFZGPRY-UXOAXIEHSA-N 319.788 2.522 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(Cl)cc1 104000639 KTEMVRNWJSCXCW-RVROTUBLSA-N 319.752 2.828 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(F)c(Cl)c2)o1 28528209 BWNYUMOUXVBUJH-UHFFFAOYSA-N 310.664 2.966 0 1 DFAF CC[C@@H]1C[C@]2(CC)OC(=CC(=O)OC)[C@]3(CC)OC(=O)[C@H]1[C@H]23 2356641252 KDYHKOBFPGRFTR-WLHCIVTGSA-N 308.374 2.590 0 1 DFAF CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c2ccccc12 28125142 DFMZIXLLYVRHHY-CQSZACIVSA-N 316.401 2.536 0 1 DFAF COc1ccc(CNC(=O)c2oc(C)cc(=S)c2O)cc1 40891841 ABYNUYKRSMWNED-UHFFFAOYSA-N 305.355 2.962 0 1 DFAF CCn1c(O)c([C@H](C)NCc2cccnc2)c(=O)c2ccccc21 24717821 VHTBBUNMFSXKDI-ZDUSSCGKSA-N 323.396 2.973 0 1 DFAF biogenic CC(=O)N[C@@H](Cc1nc2c(C)ccnc2[nH]1)c1ccc(C)cc1 587216600 GWCXDDMXZVXBQD-HNNXBMFYSA-N 308.385 2.995 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(O)nc1C)O2 587413155 MXIKOWFRUIUNJW-HNNXBMFYSA-N 304.371 2.928 0 1 DFAF CNc1nccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587510123 FPBOZNSNHSZMFQ-MRXNPFEDSA-N 309.369 3.104 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2c(Cl)c(Br)cnc2[nH]1 587126374 XCURZNDYLSJRQQ-CVYQJGLWSA-N 307.554 2.732 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](C(=O)O)CC1)[C@@H](C2)C3=O 587453283 XYAYAYJQWVCDRI-LNSDYSHSSA-N 316.353 2.846 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](COC1CCOCC1)CC2=O 587494675 ZMYFJYVOFHISQY-ZDUSSCGKSA-N 320.385 2.874 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(C)nc3[nH]1)C2 587247846 ZXOXNWQKVQZQTJ-GOSISDBHSA-N 308.385 2.618 0 1 DFAF CCn1ccc(C(=O)c2c(C(=O)OC)[nH]c3cc(F)ccc23)n1 587635368 FYIJKUMUBGKHHD-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF Nc1ncnc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12 587021617 MYAUOMPPYSXVBY-UHFFFAOYSA-N 308.370 2.649 0 1 DFAF N[C@H](c1ccsc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587025736 PNXMQGWAWGTROO-CQSZACIVSA-N 313.361 2.997 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1CCOC1 587605811 BCYZSQWIPIWRJX-PSZVPEGOSA-N 312.321 2.759 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2cc(Br)c(F)c(F)c2[nH]1 587126808 ZBYSCECGQGVGKQ-KQONEMSQSA-N 308.101 2.961 0 1 DFAF O=C(O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CNCC3 13558710 IFJIIFSMZCOESI-UHFFFAOYSA-N 320.348 2.725 0 1 DFAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1 13677515 PGEIIWZORYQALB-GXTWGEPZSA-N 312.866 2.594 0 1 DFAF COc1cc(O)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c1 14728400 YNYGAMJOLICYES-CQSZACIVSA-N 302.282 2.519 0 1 DFAF biogenic CC(C)S(=O)(=O)c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700035 KSAMDFSXJGHOJC-UHFFFAOYSA-N 318.398 2.765 0 1 DFAF Cc1nnc2sc3c(NC[C@@H]4CCCO4)nn(C)c3c2c1C 1857552713 MMBPOBRXOZEYHA-JTQLQIEISA-N 317.418 2.786 0 1 DFAF Cc1c(Sc2ccc(F)c(F)c2)n(C)c2nc(=N)[nH]c(N)c12 1857642194 DXAZMIQDBFVLSA-UHFFFAOYSA-N 321.356 2.701 0 1 DFAF C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21 1857647311 RFKNVPNMALOSTM-WCQYABFASA-N 303.410 2.691 0 1 DFAF COCOc1cc(OCOC)cc(C(=O)Oc2ccccc2)c1 1861746 GIXZJRJUYIPGMU-UHFFFAOYSA-N 318.325 2.871 0 1 DFAF C[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]23C)[C@H]1C(=O)O 2356419187 JLXAODOFGNQHBT-MHFCHFDFSA-N 322.445 2.838 0 1 DFAF COc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1 103255526 UVVYEWWPEVHICD-UHFFFAOYSA-N 322.368 2.537 0 1 DFAF Cc1nn2c(N)nnc2cc1Cc1c(Cl)cccc1Cl 26264042 XQKXVFGPTKECGR-UHFFFAOYSA-N 308.172 2.913 0 1 DFAF COC(=O)c1sc2cc(-c3ccc(OC)nc3)cnc2c1N 66262360 FNWUXBLQPQCSMF-UHFFFAOYSA-N 315.354 2.736 0 1 DFAF Cc1csc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1 96070610 CXZVZZKAHXXHGC-RRFJBIMHSA-N 318.446 2.537 0 1 DFAF O=C(O)c1cccc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c1 84709969 OMZJXJHKLDPVNI-UHFFFAOYSA-N 301.254 2.525 0 1 DFAF C[C@@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261148976 OMGSNJPCQBNRPB-HGTKMLMNSA-N 307.438 2.863 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(N(C)C)c(C)c1)[C@@H](C2)C3=O 587427860 GQFUFYHSRXSVPG-KBXCAEBGSA-N 324.380 2.953 0 1 DFAF COc1ccc2c(c1)CCC=C2Cc1nc2ccnc(N)c2[nH]1 587935239 RFCURUIDHYYKIP-UHFFFAOYSA-N 306.369 3.121 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC(C)(C)C1)CC2=O 587479425 BYVRPVZYCNMBIL-SFHVURJKSA-N 317.385 2.737 0 1 DFAF N[C@@H](N=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883306 AROFQONDGIMHGM-IZXSPOQTSA-N 310.357 2.925 0 1 DFAF O=C(c1ccccc1)c1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586912142 AKGXXTGGSGBKPX-UHFFFAOYSA-N 322.364 2.792 0 1 DFAF CCOC(=O)c1c(CN2CCCC2)[nH]c2c(C(=O)O)cccc12 587638727 JBVGWWNJUVFTPA-UHFFFAOYSA-N 316.357 2.639 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(Cc3cccnc3N)nc2c1 587254920 SNBRVSRTFJOPND-UHFFFAOYSA-N 316.748 2.571 0 1 DFAF Cc1cc(Br)ccc1OCc1nc2ncc[nH]c-2n1 586981037 JVTIUCIGRMPYMF-UHFFFAOYSA-N 319.162 2.954 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(=O)O)(c1ccccc1)O2 587409442 ULPQZABYUSRUSY-GOSISDBHSA-N 311.337 2.913 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(O)c(Cl)c1)[C@@H](C2)C3=O 587422736 ZMMCDKBVUIHIBL-BONVTDFDSA-N 317.728 2.938 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(Br)nc2[nH]1 586907151 SSFCSAHSCGGFAX-ZCFIWIBFSA-N 310.151 2.530 0 1 DFAF CCn1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C)cn1 587650780 DPIPTVYBCXGQCV-UHFFFAOYSA-N 303.387 2.763 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccnn1CC1CC1)[C@@H](C2)C3=O 587432952 TUIZLTKJKWEIFA-UGSOOPFHSA-N 310.353 2.790 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc([C@@H](C)O)s1)O2 587411928 GIHKLWRHFSSGTF-PELKAZGASA-N 304.371 2.794 0 1 DFAF Cc1c(Br)cnc2nc(/C=C/C=C/C(=O)O)[nH]c12 587965043 GMCKBMWMCIPUGP-ZUVMSYQZSA-N 308.135 2.683 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(C4CC4)nc1)[C@@H](C2)C3=O 587436584 RQNJNRZMPQMPDH-SUMWQHHRSA-N 308.337 2.851 0 1 DFAF CCn1ncc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1F 963642649 ZBGJVNGLWXEWTH-QLJPJBMISA-N 319.380 2.683 0 1 DFAF CN1CCc2c(Br)cccc2[C@]1(C)c1ccncn1 963279861 KABSSCRRESARQP-OAHLLOKOSA-N 318.218 2.991 0 1 DFAF CC(=O)N1CCC([C@@]2(C)NCCc3cc(C)c(F)cc32)CC1 962087163 BPTPXHXRHJABQH-GOSISDBHSA-N 304.409 2.754 0 1 DFAF Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O 3214776 GJVRPKWEDVTUPV-MRVPVSSYSA-N 316.773 2.699 0 1 DFAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C(=O)[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)[C@@H]3O 1772623833 NWOOYBPWWPOWNL-XUHXTONQSA-N 316.441 2.994 0 1 DFAF C/C(=C\[C@H](C)C[C@@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 14420101 ZFJQEOCQSGFKLB-NXWLJCJCSA-N 319.401 2.896 0 1 DFAF CCS(=O)(=O)NC[C@H](c1ccccc1)N1CCCCCC1 64274919 XJZNFCWNRLQLQL-MRXNPFEDSA-N 310.463 2.543 0 1 DFAF Cc1cc(=O)[nH]c(-c2ccc(CN3CCCC(F)(F)C3)cc2)n1 23380426 FUKIYONVDRHSMF-UHFFFAOYSA-N 319.355 2.976 0 1 DFAF CN(C)c1cccc(OCc2nc3ccccc3n(C)c2=O)c1 27709169 XXOOKKHZGSWLQD-UHFFFAOYSA-N 309.369 2.579 0 1 DFAF O=c1[nH]nc2n1-c1ccc(OCc3ccccc3)cc1CCC2 71317072 SABFQIBOQUFUHY-UHFFFAOYSA-N 307.353 2.628 0 1 DFAF Cc1c(C2(O)CCNCC2)ccnc1OCc1cccc(F)c1 40834190 MYLACLQZZKBFCS-UHFFFAOYSA-N 316.376 2.679 0 1 DFAF Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccco2)n1 143676196 VHQBUZKPUOSPOP-UHFFFAOYSA-N 310.313 2.811 0 1 DFAF N=c1[nH]c2nc(CSCc3ccsc3)nc-2c(Cl)[nH]1 587026915 NOGQWVLGQYPKAV-UHFFFAOYSA-N 311.823 2.865 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1Cl 587065415 PPWSWJZRKMETAK-NSHDSACASA-N 320.740 2.729 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CN(C)C)N1 587741146 LYCINZKKJDNTGZ-YMTOWFKASA-N 315.230 2.899 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](CC(=O)O)[C@@H]1C)[C@@H](C2)C3=O 587448806 GKOKUHGTXTVHFB-HIONPOMWSA-N 316.353 2.702 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1nocc1C)N(C)[C@H](C)C2 962558937 AXESWUWEDDQTLH-DIFFPNOSSA-N 302.374 2.966 0 1 DFAF Cc1cccc(C[C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)n1 962906372 XZZNZRBKBFVOAJ-MAUKXSAKSA-N 314.360 2.586 0 1 DFAF CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncc[nH]3)nc21 5883821 GTVNETJGGDDHJB-UHFFFAOYSA-N 320.356 2.615 0 1 DFAF C/C=C\[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCCC1 5954587 AAGWGNWTWBWIPB-TZGPJWFVSA-N 307.434 2.511 0 1 DFAF O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NC1CCCCC1 714255 VNAIQPMBBZJYSL-UHFFFAOYSA-N 312.373 2.725 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cccc3c1CC(C)(C)O3)C2 100870237 ZNUJVXOGMPLXNC-ZIAGYGMSSA-N 314.429 2.755 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccc(Cl)cc1)C2 100797972 OLUBFGKMXSPBNJ-FMKPAKJESA-N 323.820 2.584 0 1 DFAF COCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl 103183081 VRADHJSJDJFKLK-UHFFFAOYSA-N 321.686 2.676 0 1 DFAF O=C(NCc1cccc(O)c1)c1cc2cc(O)ccc2cc1O 27527114 MTFSVCGMSXGCBL-UHFFFAOYSA-N 309.321 2.887 0 1 DFAF CC(C)N1CCC[C@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 61906816 KWLTZWDXVDJMPP-KRWDZBQOSA-N 304.390 2.864 0 3 DFAF Nc1ccc(C[C@H](C(=O)O)c2cn(C3CCCCC3)cn2)cn1 38277933 XHKJBNCTUYFLDC-AWEZNQCLSA-N 314.389 2.776 0 1 DFAF Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)[nH]nc3c2)n1 71316605 NQVSRBQAHLEDFP-UHFFFAOYSA-N 302.341 2.851 0 1 DFAF COc1ccc([C@@H]2[C@@H]3CCCCC3=NN2S(C)(=O)=O)cc1 43075677 SSKWPVLVZWCRHR-UKRRQHHQSA-N 308.403 2.558 0 1 DFAF N=C1N=C(O)/C(=C/c2c[nH]c3cccc(Br)c23)N1 84690584 ZSENANRQFIMKNZ-WTKPLQERSA-N 305.135 2.766 0 1 DFAF OCc1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 586894984 JPOAPRZSVYYLHQ-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CC(C)([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)S(C)(=O)=O 587533881 XXASHAGQDALBDB-HNNXBMFYSA-N 322.426 2.722 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2ccc(Br)c(F)c2[nH]1 586901093 OSAXJJSLBPSYMJ-JTQLQIEISA-N 317.158 2.516 0 1 DFAF Cn1cc(C(=O)c2c(C(F)F)[nH]c3c(C(=O)O)cccc23)cn1 587637108 CGQBVSVPFXWHCF-UHFFFAOYSA-N 319.267 2.768 0 1 DFAF OCc1cccc(-c2nc3cncc(Br)c3[nH]2)c1 586895347 XMBCVWMCIHMXEM-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CC(C)(O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611774 UBOIRPMCAMRJDJ-KSSFIOAISA-N 314.337 2.883 0 1 DFAF COc1ccc(/N=c2\oc(C)cc(O)c2C(C)=O)c(OC)c1 4181080 UHTAMEYDQAVNMO-MSUUIHNZSA-N 303.314 2.746 0 1 DFAF COc1cc(OC)c2c(c1)C(=O)N(Cc1cccc(C)c1)C2=O 1772578330 IERYXOIFUNZCKW-UHFFFAOYSA-N 311.337 2.808 0 1 DFAF COc1ccc(C2=C[C@@H](COC(=O)C(C)(C)C)OC2=O)cc1 5884986 OJSHUPBZJHTODU-ZDUSSCGKSA-N 304.342 2.593 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(CO)C(=O)CC[C@H]12 13481113 IXZHIICSNOPYOQ-IEYLFTFUSA-N 306.446 2.932 0 1 DFAF biogenic CCCC[C@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCC[C@@H]1CO 14829770 DBHVIZGJTLWNTC-RWQGKNILSA-N 307.434 2.580 0 1 DFAF Cc1ccccc1-n1cc(CN2C(=O)COc3ccccc32)nn1 1857761978 DBFNBXIPEUJNFE-UHFFFAOYSA-N 320.352 2.501 0 1 DFAF Fc1ccc2nc(CO[C@H]3CN(CC4CC4)C[C@@H]3F)[nH]c2c1 2356300053 SOIPNELJCUYZGI-WFASDCNBSA-N 307.344 2.651 0 1 DFAF c1ccc2nc(COc3ccc(Cc4nnn[nH]4)cc3)ccc2c1 28221673 XFZHNLAPVOHWLM-UHFFFAOYSA-N 317.352 2.918 0 1 DFAF Cc1nc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)no1 29548614 BXSQHQZKSWXDDW-UHFFFAOYSA-N 314.322 2.984 0 1 DFAF NC(=O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)cc1N 29048103 WJCIFHKZOBKRAM-UHFFFAOYSA-N 319.364 2.831 0 1 DFAF Cc1cnc(NCCc2scnc2C)nc1-c1cnn(C)c1 20820433 PLTLEEIASJAHGX-UHFFFAOYSA-N 314.418 2.605 0 1 DFAF O=C1[C@@H]2CCCN2[C@H](c2ccccc2)C(=O)N1Cc1ccccc1 73344645 KLNGGEMZKPTPGJ-ZWKOTPCHSA-N 320.392 2.761 0 1 DFAF COc1ccc([C@](C)(O)c2nc(OC)c3ccccc3n2)cc1 199276478 OCIIUEOCQPRGFQ-SFHVURJKSA-N 310.353 2.903 0 1 DFAF CC1(C)CC(=O)N(c2ncc(C#Cc3ccc(F)cc3)cn2)C1 144077798 IKPBSCRTHOMIIB-UHFFFAOYSA-N 309.344 2.778 0 1 DFAF CC[C@@H]1CCCC[C@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 146526346 YAFZSHQHJMLDSJ-IUODEOHRSA-N 314.389 2.585 0 1 DFAF CC(C)(O)[C@H]1Cc2c(O)cc(O)cc2[C@H](O)[C@H]1c1ccccc1 238751670 WDXBOHJRAQAARY-SZMVWBNQSA-N 314.381 2.858 0 1 DFAF CN(C)CCOc1ccc2nc(COC(F)(F)F)[nH]c2c1 587124608 NIZQAZGBIMBSNR-UHFFFAOYSA-N 303.284 2.540 0 1 DFAF Cc1cc2[nH]c([C@@H](C)NC(=O)CC(F)(F)F)nc2c(C)n1 587094126 KLVSILZSXQPLJK-MRVPVSSYSA-N 300.284 2.704 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(C1(O)CCCCC1)[C@@H](C2)C3=O 587448853 HCQKYZYBTOKCQP-GUYCJALGSA-N 302.370 2.897 0 1 DFAF COC[C@@H](C)OC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521195 DGRQOHZLRHSARS-TZMCWYRMSA-N 304.386 2.951 0 1 DFAF COc1cncc(N)c1-c1nc2cc(Br)ccc2[nH]1 587252392 DEEINCZYVWATAF-UHFFFAOYSA-N 319.162 2.978 0 1 DFAF C[C@@H](C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)N=O 169687491 RSFOBQRGBRAXIZ-UGSOOPFHSA-N 310.353 2.966 0 1 DFAF NNCCc1ccc(NC(=O)CCCc2ccc(F)cc2)cc1 169700528 AJPGYVKDHQKRGN-UHFFFAOYSA-N 315.392 2.793 0 1 DFAF CCCCCC(=O)N1CCC[C@]2(O)c3ccccc3N(C)[C@H]12 1857606141 IKPDOFXRFIEFMQ-MSOLQXFVSA-N 302.418 2.853 0 1 DFAF C[C@@H](C(=O)N[C@@H]1CCc2ccccc21)n1nc2ccccc2n1 6746905 YPWAGZGKAIKRLL-SWLSCSKDSA-N 306.369 2.796 0 1 DFAF CC(C)(C)C1CCC(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])CC1 103065446 AOWJADHAQWMURU-UHFFFAOYSA-N 316.405 2.518 0 1 DFAF NC1=N[C@]2(c3ccc(F)cc3)CO[C@H](C3CC3)C[C@@H]2CS1 219680291 FTTYFEBEIFPZEG-INWMFGNUSA-N 306.406 2.898 0 1 DFAF CC(C)n1c(NC(=O)c2ccccc2)nc2cc(C(N)=O)ccc21 82191524 MTRLTMAAHNQBSF-UHFFFAOYSA-N 322.368 2.968 0 1 DFAF O=C(CCCCCCC1=N[C@@H](CO)CO1)Nc1ccccc1 40568270 CMKUCAFHMVEXPA-HNNXBMFYSA-N 304.390 2.755 0 1 DFAF CN1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 42879024 VEVHKVZYZSBOLK-KRWDZBQOSA-N 308.381 2.696 0 1 DFAF Cn1c2c(c3ccccc31)[C@@H]1CCCC[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 254201014 SKKYVSNEQAPJDQ-CJTUPEFNSA-N 308.381 2.822 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(C)c1N)CC2=O 587474143 BXMGUECRJUOZLO-QGZVFWFLSA-N 315.373 2.541 0 1 DFAF COCC(=O)Cc1nc2cc(Br)cc(Cl)c2[nH]1 587563133 MPBFFNZYPPIJOL-UHFFFAOYSA-N 317.570 2.737 0 1 DFAF CCCOc1cccc(Cc2nc3c(O)nc(S)nc3[nH]2)c1 587778558 MOYJMONOJWBKNV-UHFFFAOYSA-N 316.386 2.727 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 587235147 MDAFFIPOWBMVPT-LSDHHAIUSA-N 321.380 2.991 0 1 DFAF CC(C)([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)S(C)(=O)=O 587533882 XXASHAGQDALBDB-OAHLLOKOSA-N 322.426 2.722 0 1 DFAF CCCn1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587432126 NKPTUDVVINZICG-RDTXWAMCSA-N 312.369 2.965 0 1 DFAF c1cnc(N2CCC([C@@H]3CCN(Cc4ccncc4)C3)CC2)nc1 11937082 SRAMQVMHAUNZAF-GOSISDBHSA-N 323.444 2.610 0 1 DFAF O=C1Nc2ccccc2/C1=C\Nc1ccc(-n2cncn2)cc1 102143533 KMHXVUCYJPXSIV-OQLLNIDSSA-N 303.325 2.672 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)N1CCc3cc(F)ccc31)C2 100807201 BPBDFFZTMLGKNW-HUUCEWRRSA-N 303.381 2.523 0 1 DFAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1c[nH]c2ccccc12 101505220 UFZVAYIFBCSKIP-SXWSKBOKSA-N 324.344 2.656 0 1 DFAF CCN(CC)CCC[S@@](=O)c1cc(Cl)c(N)cc1OC 29339635 DUHWMNNAAIDWPF-FQEVSTJZSA-N 318.870 2.770 0 1 DFAF CC[C@@]12CCN(C[C@H]3CCCO3)C[C@@H]1Oc1ccc(O)cc12 26290131 VCYHVPRHWQVSQR-JLSDUUJJSA-N 303.402 2.686 0 1 DFAF COc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1 1911581427 YGMXORJQVSUUBS-UHFFFAOYSA-N 318.340 2.939 0 1 DFAF COc1cc2c(cc1O)C[C@H](c1cc3c(cc1O)OCO3)CO2 14645792 MBIKSISXYLIKEM-JTQLQIEISA-N 316.309 2.554 0 1 DFAF biogenic O=C(c1cccc(F)c1)N1C[C@H]2C(c3ccccc3)=NO[C@H]2C1 74379114 HLWJDTAPXBTFHZ-CVEARBPZSA-N 310.328 2.701 0 3 DFAF CCOc1ccccc1CC/C=C1\SC(=O)N(CCN)C1=O 82157390 LDNVBMKHPICNBU-ZROIWOOFSA-N 320.414 2.556 0 1 DFAF O=C(Cc1ccccc1)c1ccc(CN2CC(C(=O)O)C2)cc1 144827783 WTTJXULVQHVDGO-UHFFFAOYSA-N 309.365 2.628 0 1 DFAF O=C(Cc1ccc(F)cn1)c1cc(Oc2cncnc2)ccn1 96178176 IQIBSNACQHXJFB-UHFFFAOYSA-N 310.288 2.623 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccc(CC(=O)O)c1)[C@@H](C2)C3=O 587447261 ORSVBGNNBTVFHJ-IFXJQAMLSA-N 324.332 2.811 0 1 DFAF COc1nccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587035863 VBDFMUITCABZCV-NSHDSACASA-N 301.371 2.885 0 1 DFAF N[C@H](c1ccsc1)c1nc2cc(Br)ncc2[nH]1 587024584 CPAUDDKYNQBRPR-SNVBAGLBSA-N 309.192 2.830 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(Cn1ccnc1)CC2=O 587470101 ICLKLWNEPQTGTN-KRWDZBQOSA-N 300.358 2.965 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c(Cl)c(C)nn1C)[C@@H](C2)C3=O 587421057 RIXPONXCFWWSDI-QFYYESIMSA-N 318.760 2.879 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4ccc(O)cc41)[C@@H](C2)C3=O 587448526 DLDDCQIHTVPGNT-HNAYVOBHSA-N 308.333 2.990 0 1 DFAF C[C@H](S/C=C1\NC(=O)c2c(sc3c2CCCC3)N1)C(=O)O 958059118 FUKNKNZVNHUDIN-FSEMZKDTSA-N 324.427 2.787 0 1 DFAF COc1ccc(C(=O)CC(C)C)c(OC[C@H](O)CNC(C)C)c1 1772595637 IFOXQJWKMLHCTO-CQSZACIVSA-N 323.433 2.662 0 1 DFAF COc1cc(C(=O)O)ccc1OC(=O)CCc1cccc(O)c1 13481506 LLGWMULZTIEEQK-UHFFFAOYSA-N 316.309 2.637 0 1 DFAF biogenic,in-vitro O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O 13490191 PMMLCFGXGRUZOU-WDZFZDKYSA-N 314.728 2.874 0 1 DFAF CC1(C)Oc2ccccc2[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1O 8111 RHCWEVZGWRKVCA-CVEARBPZSA-N 315.344 2.829 0 1 DFAF O=C1[C@H]2CCCN2[C@H](c2ccc(F)cc2)N1c1nccs1 57011166 JRGAEFZWRBBMQS-OLZOCXBDSA-N 303.362 2.792 0 3 DFAF C[C@@H](C(=O)O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 28711125 RXLWFGFWVCONSD-LLVKDONJSA-N 305.355 2.676 0 1 DFAF CC=C(C)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@H]2C1 2356726664 QTXRRQPFTMGEOP-CWQOZTLDSA-N 318.461 2.791 0 1 DFAF Nc1nc(N)nc(CN2c3ccccc3Sc3ccccc32)n1 49088353 DTHICNGLUJVBSB-UHFFFAOYSA-N 322.397 2.839 0 1 DFAF COC(=O)C1=C2CCO[C@H]2[C@@H]2[C@H]1c1ccccc1[C@@H](OC)[C@@H]2C 195407241 AKEYOCCPOXZAPE-PDTQSJRVSA-N 314.381 2.996 0 1 DFAF COc1ccc(/C=C/c2cc(O)c(OC)c(CO)c2)cc1O 95620794 DLSNLGWOPCTNJJ-ONEGZZNKSA-N 302.326 2.778 0 1 DFAF endogenous,in-man C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H]1O[C@@H](CC(C)=O)C[C@@H](O)[C@@H]1C 238744529 KZUSVZNJHFYUQX-YOACFBFISA-N 310.434 2.639 0 1 DFAF Cc1cccc(C2=NCCN2c2ccc(S(C)(=O)=O)cc2)c1 299827761 HRGJAYRQSIAWFI-UHFFFAOYSA-N 314.410 2.665 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2nc(Cl)c[nH]c-2n1 587052727 KBOSXNHWSJIYEJ-MRVPVSSYSA-N 324.171 2.559 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1c[nH]nc1C(F)(F)F)[C@@H](C2)C3=O 587420178 DVPWHYJIKPGQRV-SDBXPKJASA-N 324.258 2.926 0 1 DFAF Cc1cncc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c12 587051218 AYRCZHPEAOMBRV-LLVKDONJSA-N 302.765 2.868 0 1 DFAF CCN(CC)S(=O)(=O)c1ccc2nc(CC3CC3)[nH]c2c1 587962480 JPRRNGHFPMGHQT-UHFFFAOYSA-N 307.419 2.546 0 1 DFAF COc1nc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1C 587380672 WYSSFVAWOWSTOM-NSHDSACASA-N 321.764 2.679 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cccc(O)c2[nH]1 587043682 UAPAERSYBKQEMQ-JTQLQIEISA-N 305.403 2.889 0 1 DFAF CN(C)C(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140196 IICQDWDKWCXMDK-UHFFFAOYSA-N 313.332 2.563 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(Cl)nn1)[C@@H](C2)C3=O 587420575 LCYDUDMABPYDPK-VFZGTOFNSA-N 302.717 2.627 0 1 DFAF O=C(NC1CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661386 YOJVYZAMYGYOGD-UHFFFAOYSA-N 323.327 2.923 0 1 DFAF COc1ccc(-n2nc3c4ccc(O)cc4[nH]cc-3c2=O)cc1 1772590654 PREMBVQAHKXKKM-UHFFFAOYSA-N 307.309 2.533 0 1 DFAF CON1C(=O)[C@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C 1772648715 MIJBCTJKRMUSHY-GXTWGEPZSA-N 312.410 2.624 0 1 DFAF O[C@]1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21 13491094 AAADQEFQWNJHOZ-MRXNPFEDSA-N 302.736 2.748 0 1 DFAF Cc1nc2nc(NCc3ccccc3Cl)nn2c(O)c1C 18221904 IACNZJRKKOWALA-UHFFFAOYSA-N 303.753 2.712 0 1 DFAF Cc1cc(C)cc(Oc2ccccc2CN=c2[nH][nH]c(=N)[nH]2)c1 1857561714 ORAUEUDGJOFVSP-UHFFFAOYSA-N 309.373 2.660 0 1 DFAF OC[C@H]1CN(Cc2ccccc2)CCCN1Cc1ccccc1 40896759 WWYPEUUJEKQBLS-HXUWFJFHSA-N 310.441 2.755 0 1 DFAF Cc1cc(C)n(S(=O)(=O)c2ccc(Br)s2)n1 2602245 ZKMTYWWDBSAEGU-UHFFFAOYSA-N 321.221 2.561 0 1 DFAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21 3834089 CWCLGIJGJSHBLC-UHFFFAOYSA-N 321.167 2.885 0 1 DFAF CC(C)c1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1 103218727 WYSIQMNVQMJYOA-UHFFFAOYSA-N 302.403 2.670 0 1 DFAF O=c1ccc(-c2ccccc2)nn1CCC(=S)N1CCCC1 28087148 VEJYBEBPVQDXID-UHFFFAOYSA-N 313.426 2.724 0 1 DFAF CC(=O)NCn1cc(-c2ccc(-c3ccsc3)cc2)c(=O)o1 28524872 FTHGMJDGWQFFHS-UHFFFAOYSA-N 314.366 2.930 0 1 DFAF COc1ccc(C)c2sc(NC(=O)[C@H]3CCCOC3)nc12 84703707 SMUATKFBEKMVIQ-JTQLQIEISA-N 306.387 2.978 0 1 DFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Br)cc1)N2 261132754 LMRGRSBZWRBHCS-FQUUOJAGSA-N 324.218 2.846 0 1 DFAF COC(=O)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2n1 586896952 MNWQEVKBOYPKQQ-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF COC(=O)c1ccc2nc(COc3cccc(C)c3C)[nH]c2n1 587563221 ATAJDEARRMPZQA-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF Cc1ccc2c3c(cc([C@@H](O)CO)nc13)-c1ccccc1C2=O 587102328 VWPRRKZCSQPGKD-INIZCTEOSA-N 305.333 2.780 0 1 DFAF Cc1cc2c(cc1F)[C@]1(CCCC[C@H]1[C@@H]1COCCN1)NCC2 962370711 DKBRJVBGSWEUOY-ZYSHUDEJSA-N 318.436 2.654 0 1 DFAF CCCCO[C@H]1CC[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N21 5821539 FDSPBNWXVRMSHO-ZBEGNZNMSA-N 318.373 2.864 0 1 DFAF NS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1 22443 GOJNWJGEIYVWOM-UHFFFAOYSA-N 316.357 2.931 0 1 DFAF Clc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21 4967303 MBSKVMYFTREGRV-UHFFFAOYSA-N 314.780 2.745 0 3 DFAF CCC1(CC)C[C@H](CN2CCN(c3ccccc3)CC2)OC1=O 103212818 FPZZGZJGIWSNOL-QGZVFWFLSA-N 316.445 2.931 0 1 DFAF Nc1nc(N)c2c(OCc3ccc(F)c(F)c3)cccc2n1 28971347 CATBAMFSHXDINO-UHFFFAOYSA-N 302.284 2.651 0 1 DFAF O=S(=O)(Nc1ccccc1Cl)c1ccc2c(c1)CNCC2 27980352 GQEDMIXTYPVNDY-UHFFFAOYSA-N 322.817 2.787 0 1 DFAF C[C@H](C(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1 28711146 OLVVCFYXUGQSBF-NSHDSACASA-N 306.339 2.642 0 1 DFAF CCC(=O)N1CCC[C@H](C(=O)Nc2ccc3cn[nH]c3c2)CC1 61897502 YGXALHIUDPNTPN-LBPRGKRZSA-N 314.389 2.540 0 3 DFAF CC1(C)Cc2nc3c(cc2CO1)c(=O)ncn3Cc1ccccc1 519071 JOGFZPDOVVJSND-UHFFFAOYSA-N 321.380 2.691 0 1 DFAF biogenic O=c1c(-c2ccco2)nnc2n1CCN2c1cccc(Cl)c1 72116401 VTZFRRHLAGSDSQ-UHFFFAOYSA-N 314.732 2.703 0 1 DFAF COc1cccc(-c2nc(N)c3cc(OC)c(OC)cc3n2)c1 82157806 WWIHQNKOOPXGKY-UHFFFAOYSA-N 311.341 2.905 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 254047195 MSVWOZQPSNZAGP-WNEWIDNNSA-N 306.446 2.642 0 3 DFAF CCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2 299832783 SYONFHJXDJMXOQ-UHFFFAOYSA-N 316.405 2.714 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2CO)N1 587826746 LMXMIUNSLGZYDF-YACGNSKGSA-N 314.198 2.720 0 1 DFAF CN1CCN(c2ccc3nc([C@H]4C[C@@H]4C(F)(F)F)[nH]c3c2)CC1 587093389 MCBNJTUXHGGDFG-RYUDHWBXSA-N 324.350 2.981 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C)NC(=O)OC(C)(C)C)O2 587387463 QATPPAVTWUYTSE-HZMBPMFUSA-N 320.389 2.824 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(F)c2[nH]1 587232426 XAFWWSVLOHYSKA-RYUDHWBXSA-N 319.380 2.738 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CCOC1=O)CC2=O 587486638 MCUYWAUJOUQKEK-SJKOYZFVSA-N 304.342 2.632 0 1 DFAF COc1cc2c3c(c1)O[C@](COC(C)=O)(C(C)(C)C)[C@@H](C2)C3=O 587437913 BBYUAVNNKHOALG-UGSOOPFHSA-N 318.369 2.791 0 1 DFAF CCN1CC[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H](C)C1 587438531 PWAZGAAWQNPGJC-YRILPIOLSA-N 301.386 2.543 0 1 DFAF Cc1cccc2c3c([nH]c12)-c1nc2nc(O)nc(O)c2cc1CC3 587556097 SXSVWIBUDPQXDO-UHFFFAOYSA-N 318.336 2.991 0 1 DFAF COc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(C(N)=O)c1 1772581027 CBQJLJHAWCHCSK-UONOGXRCSA-N 310.353 2.536 0 1 DFAF CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccccc2)[C@H]1CCCO 13118591 OQAJGPGZPLMOIS-CKEIUWERSA-N 306.358 2.520 0 3 DFAF O=[S@]1CCc2nn(-c3ccc(Cl)c(Cl)c3)c(O)c21 13536756 VVJWQWZLXLRFRP-GOSISDBHSA-N 303.170 2.548 0 1 DFAF COc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1 3601 KKWJKBFSQUQIQJ-UHFFFAOYSA-N 321.340 2.725 0 1 DFAF CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCCC1 25920 NLMSUDNXCRHQFL-UHFFFAOYSA-N 319.839 2.794 0 1 DFAF C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 103194140 CRRIXCGMTAQVGA-XNRPHZJLSA-N 305.809 2.951 0 1 DFAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)c1cc2ccccc2o1 28009218 NCARHTGHSCRHEZ-GOSISDBHSA-N 322.364 2.926 0 1 DFAF CCN(CC)C(=O)[C@@]1(c2ccc3sccc3c2)C[C@H]1CN 29046774 PDGMXEUBNYMTST-WMLDXEAASA-N 302.443 2.986 0 1 DFAF N=C(c1ccc2nc(-c3ccccc3)cn2c1)N1CCOCC1 27438339 HSVWHRSMJHPNOV-UHFFFAOYSA-N 306.369 2.659 0 1 DFAF CN(C)CCCCNC(=O)c1nc2cccc3cccc([nH]1)c32 26175374 BMKNEFSTBSLYNZ-UHFFFAOYSA-N 310.401 2.788 0 1 DFAF O[C@@H](CNCCOc1ccc(Cl)cc1)COc1ccccc1 34007056 YEDABNPBABJIET-HNNXBMFYSA-N 321.804 2.748 0 1 DFAF CC[C@H]1C(=O)N2C=CSC2=[N+](Cc2ccc(Cl)cc2)C1=O 40646313 ZCODZCCHEGPLFA-LBPRGKRZSA-N 321.809 2.822 0 1 DFAF CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)c1ccccc1 42920806 ZQDKVKXSUSRCJA-UHFFFAOYSA-N 316.288 2.735 0 1 DFAF CC1CCC(NC2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CC1 40979305 QLZOCEGFZRVLQH-DHDCSXOGSA-N 323.400 2.558 0 1 DFAF COC(=O)[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C 82070309 KFNYYAJSFDBAEM-CQSZACIVSA-N 316.357 2.577 0 1 DFAF CC/C=C/C=C\C/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094867 DUQXBEFMRJGSKH-DPVKFVJKSA-O 310.414 2.548 0 1 DFAF in-vitro NC1=N[C@@H]2CC[C@H](NC(=O)c3cccc(Cl)c3)C[C@@H]2CS1 230533658 TUSBLKXHGGIFCU-KGYLQXTDSA-N 323.849 2.669 0 1 DFAF in-vitro COc1ccc(C(=O)C(=O)N2CCC(c3ccccc3)CC2)cn1 95600139 KJCUQRULHNJDKH-UHFFFAOYSA-N 324.380 2.679 0 3 DFAF COc1nccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587176249 IYMVEEFEJMEAEV-UHFFFAOYSA-N 309.304 2.903 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1nc(C)c(C)nc1C)[C@@H](C2)C3=O 587436422 QJVZVXRMIMKTTI-UGSOOPFHSA-N 310.353 2.899 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc(Br)ncc3[nH]2)c1 586893935 YGIXKODWQPDYOP-GFCCVEGCSA-N 320.146 2.508 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(=O)O)C1)CC2=O 587479881 DALHEVWMAJJTSP-DYZYQPBXSA-N 304.342 2.933 0 1 DFAF NC(=O)[C@@H]1CSC[C@]12NCCc1cccc(-c3ccccc3)c12 962673064 XINFLJQBPCKYAK-LPHOPBHVSA-N 324.449 2.543 0 1 DFAF COc1c(O)ccc([C@@H]2COc3cc(O)ccc3C2)c1OC 5998663 HHNUTZFOMIAQMX-NSHDSACASA-N 302.326 2.834 0 1 DFAF endogenous,in-man CCCCNC(=O)N1CCC[C@@H]1C(=O)Nc1cccc(OC)c1 201450556 IXTIZJAVAQTRNG-OAHLLOKOSA-N 319.405 2.608 0 3 DFAF CCCCCSc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO 3937762 OKZMFNLNCQRTCI-ZJRUKIMVSA-N 319.434 2.544 0 1 DFAF O=C1CC(=O)N(C2CCCCC2)C(=O)N1CCc1ccccc1 102840004 SYWFZQZDGNFPAU-UHFFFAOYSA-N 314.385 2.743 0 1 DFAF O=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCS2 103898260 SNKGUQDCIFQKKX-UHFFFAOYSA-N 303.774 2.991 0 3 DFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCCCC3)c2s1 58575353 UAGOKWFSTFXQKW-ZDUSSCGKSA-N 322.430 2.641 0 1 DFAF Clc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cn1 64596874 IUFPAMSLNOPOAE-UHFFFAOYSA-N 308.732 2.926 0 1 DFAF CC(C)CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 28220750 TWYYFEMUHKNXSP-NEPJUHHUSA-N 315.421 2.571 0 1 DFAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc(OC(F)F)cc1 61906855 VXDYCFWWZCDBNP-OAHLLOKOSA-N 312.316 2.628 0 3 DFAF CCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 29488291 BPEUNITZUWVNLM-GJZGRUSLSA-N 320.389 2.782 0 1 DFAF CCN(CC)C[C@H](C(=O)Nc1ccccc1OC)N(CC)CC 26007147 NAOIJRIJQMHTME-MRXNPFEDSA-N 321.465 2.686 0 1 DFAF C[C@H](O)CCCCC[C@@H]1C[C@H](O)[C@@H](Cc2ccccc2)N1C 2356806563 AGVBGMYMFOZECS-AITUJVMLSA-N 305.462 2.994 0 1 DFAF CC[C@@H]1CCCCN1c1ncnc2[nH]c3ccc(C(N)=O)cc3c12 34052993 YBKADQRCNMBHRZ-GFCCVEGCSA-N 323.400 2.979 0 1 DFAF O=C(O)c1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1 84739283 GERCQXBTVUDQRL-UHFFFAOYSA-N 315.310 2.749 0 1 DFAF COc1ccc(C(=O)[C@@H]2CN=C3C(C)=CC=CN3C2)cc1OC 43071434 PSKITQPPXCVYFG-CQSZACIVSA-N 312.369 2.690 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1cccs1)([C@@H](C)O)[C@@H](C2)C3=O 587452656 SKEQQBLFSBPYKJ-ZPQPFTAQSA-N 316.378 2.780 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587143007 SBOWCTODAINAGM-UHFFFAOYSA-N 324.358 2.904 0 1 DFAF NC(=O)c1cccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587177005 YYFHWWDWPLGAFA-UHFFFAOYSA-N 321.315 2.598 0 1 DFAF Nc1ccc(F)c(Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587140891 IBCHEEIQBBOARQ-UHFFFAOYSA-N 303.268 2.712 0 1 DFAF COc1cc2nc(CC(=O)OCc3ccccc3)[nH]c2cc1F 587781363 IPHRUSAURCFGQU-UHFFFAOYSA-N 314.316 2.997 0 1 DFAF Nc1cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c2ccccc2n1 587253571 KOMBPCRCSHLUCF-INIZCTEOSA-N 318.340 3.084 0 1 DFAF C=CCNCC(=O)N1CCc2sccc2[C@@H]1c1ccccc1 4910356 ANKXZXKDJLKNOR-SFHVURJKSA-N 312.438 2.998 0 1 DFAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1Nc1ccccc1Cl 1772598209 ALKFTNASVMVEAM-MUAIWGBPSA-N 314.772 2.720 0 1 DFAF O=C(OCc1cn(Cc2cccc(Cl)c2)nn1)N1CCCC1 203463230 BBFAVCGPDDLLCH-UHFFFAOYSA-N 320.780 2.712 0 3 DFAF CN(C)C1(CNCC2CCCCC2)COc2ccccc2OC1 28821268 FWARLZJUQIRKFD-UHFFFAOYSA-N 318.461 2.928 0 1 DFAF CCNC(=O)[C@]1(C)CCCN(C(=O)c2cccc(C)c2C)C1 61929051 NYDKBXMCQVDPGN-GOSISDBHSA-N 302.418 2.682 0 3 DFAF COc1c(O)cc2c(c1OC)CCN[C@H]2Cc1ccc(O)cc1 13365930 JYAJBQJHKMFRHI-HNNXBMFYSA-N 315.369 2.545 0 1 DFAF biogenic CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3cc[nH]c3c2)cn1 49053970 IIYJKDRXCXLZDR-GJZGRUSLSA-N 305.385 2.518 0 1 DFAF OCCOc1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1 144963470 PCSIFPQXAAJVRT-UHFFFAOYSA-N 323.274 2.786 0 1 DFAF OCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586894426 DTXGPGHHIIWFPA-UHFFFAOYSA-N 309.085 2.879 0 1 DFAF CCc1c(C)nc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)[nH]c1=O 5021623 AHTZKKXJJJAIHW-QWRGUYRKSA-N 323.462 2.522 0 3 DFAF O=c1[nH]c2ccc(Cl)cc2n2nc(-c3ccsc3)nc12 13677393 MNXOQWXYDOXFPA-UHFFFAOYSA-N 302.746 2.953 0 1 DFAF Nc1ccc(-c2cc(NC3Cc4ccccc4C3)nc(N)n2)cc1 13800870 PFXGNCHRDYIPQD-UHFFFAOYSA-N 317.396 2.887 0 1 DFAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1c[nH]c2ccccc12 169690557 HLJNMRQANJOEON-GJZGRUSLSA-N 323.356 2.634 0 1 DFAF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2ccccc2)[C@@H]1C 169714780 YBSGHBBOEYZGSD-ABAIWWIYSA-N 315.369 2.904 0 1 DFAF COC(=O)[C@H](CC(C)C)Nc1nc2cc(C)cc(C)c2c(=O)o1 27548951 XFHLIYVRVOXKPD-ZDUSSCGKSA-N 318.373 2.804 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64539036 FYCNVEYUQQYGBN-LXTVHRRPSA-N 317.385 2.801 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@@H](CCOC(=O)[C@H](C)O)OC2 2356820912 FPKYXTONBVYQDF-BLLLJJGKSA-N 320.385 2.786 0 1 DFAF Cc1ccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)cc1 66136246 SSSZAQRWKDVVDT-UHFFFAOYSA-N 301.415 2.820 0 1 DFAF Fc1cc(F)cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 210729817 KIEKMNYAWLEJNU-UHFFFAOYSA-N 316.311 2.740 0 1 DFAF Cc1cccn2c(=O)n(CCc3ccc4ccccc4n3)nc12 147672456 DTHPVGSJLNYKIR-UHFFFAOYSA-N 304.353 2.595 0 1 DFAF COc1ccc2c(=O)c(-c3cc(O)c(OC)c(O)c3)coc2c1 144738318 XDTGAFQFIBJVAK-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(Cc1c(F)ccc(F)c1Cl)N[C@H]1COc2ncccc21 146627160 YAJLXCGHAOKKTQ-LBPRGKRZSA-N 324.714 2.806 0 1 DFAF CCCSc1ncccc1C(=O)N[C@H]1CC[C@@H](C(=O)O)CC1 254134981 VFUSMFPMZMCNQB-TXEJJXNPSA-N 322.430 2.957 0 1 DFAF c1cc(-c2cc3nccn3c(N3CCOCC3)n2)c2cc[nH]c2c1 299823544 QKPSLPIPQGJOPH-UHFFFAOYSA-N 319.368 2.714 0 1 DFAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cscn1 299826913 UZQIDYLRKVJVKF-UHFFFAOYSA-N 317.305 2.512 0 1 DFAF COc1cccc([C@H]2CCCc3cc4c(O)nc(O)nc4nc32)c1 587559267 HRDIJZKIMXQJMG-CYBMUJFWSA-N 323.352 2.913 0 1 DFAF O=C(O)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587126788 YTYRXKMQYZGZMQ-UHFFFAOYSA-N 319.267 2.967 0 1 DFAF Nc1ccc(F)c(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587141218 NVDGNQDLFBZJME-UHFFFAOYSA-N 311.242 2.635 0 1 DFAF N[C@H](N=O)c1sc(-c2cnccn2)nc1Cc1ccccc1 958045394 FQEHDJGLIMKAOX-CQSZACIVSA-N 311.370 2.915 0 1 DFAF O=C(O)C(=O)CC(=O)c1cccc(Cc2cccc(F)c2)c1 13675102 USFQQOSMIXMLPZ-UHFFFAOYSA-N 300.285 2.643 0 1 DFAF CN(C)c1ccccc1[C@@H]1CCn2c1nc1ccccc1c2=O 14827663 ADHMTMIOMYKZHH-AWEZNQCLSA-N 305.381 2.998 0 1 DFAF biogenic,in-vitro O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nccs1 6805347 MBKLCTQAXJYIQH-UHFFFAOYSA-N 312.354 2.538 0 1 DFAF O=C1[C@@H]([C@@H](O)c2ccc(O)cc2)CCCN1Cc1ccccc1 103282554 OPASFTVNCUXXQU-MSOLQXFVSA-N 311.381 2.864 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1c(C)noc1C 100028302 PTQTUHGWGGIJET-FQZGENGWSA-N 320.345 2.713 0 1 DFAF CC(C)(C)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64528268 VVTXBIDBCFLRRV-CBBWQLFWSA-N 317.385 2.801 0 1 DFAF COc1cc2c(c(O)c1OC)C(=O)C[C@H](c1ccc(O)cc1)O2 34223565 DEOJMRBCCZJDEC-GFCCVEGCSA-N 316.309 2.822 0 1 DFAF C[C@H]1C[C@@H](C)CN(c2ncnc3[nH]cc(-c4cnn(C)c4)c23)C1 210753927 QQYKHLNTISFLOD-TXEJJXNPSA-N 310.405 2.841 0 1 DFAF NC(=O)N1CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3 14687797 WEYXUOGKMWIBSS-ZDUSSCGKSA-N 308.337 2.616 0 1 DFAF biogenic O=C1C[C@@H](c2ccccc2O)Oc2cc3c(c(O)c21)OCO3 14728108 CFAXKRNPHJYYNQ-NSHDSACASA-N 300.266 2.533 0 1 DFAF biogenic COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1 49087757 VWGHJDXVTAUEQY-UHFFFAOYSA-N 309.413 2.989 0 1 DFAF COC(=O)c1ccc2nc(CCCc3ccccc3)c(=O)[nH]c2c1 45253520 LPMSLAXJQSTYOE-UHFFFAOYSA-N 322.364 2.885 0 1 DFAF Cc1cc(Br)c(-c2nc3c(N)ncnc3[nH]2)cc1F 587138088 VWWSPVIBCBKCCO-UHFFFAOYSA-N 322.141 2.812 0 1 DFAF Cc1nc2[nH]c(Cc3cccnc3N)nc2cc1Br 587255100 YAXKLUYDGZQFDO-UHFFFAOYSA-N 318.178 2.597 0 1 DFAF Nc1ncc2[nH]c(-c3ccc(-c4nccs4)s3)nc2n1 587023904 RXKPVXWNIMDLHY-UHFFFAOYSA-N 300.372 2.787 0 1 DFAF CC[C@]1(c2c[nH]c(C(=O)O)c2)CC(=O)c2cc(C)cc(N)c2O1 587396342 JHEURYQRLDPHIF-QGZVFWFLSA-N 314.341 2.874 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=C(C)N(C)C(=O)C1)CC2=O 587474268 DQFOPJYSJYURFS-GOSISDBHSA-N 315.369 2.815 0 1 DFAF Cc1ccccc1N=c1cc(Cl)nc(SCC(=O)O)[nH]1 1857569906 GYJGAUOHVBBANG-UHFFFAOYSA-N 309.778 2.781 0 1 DFAF CCCCCC[S@](=O)c1nsnc1C1=CCCN(C)C1 13456723 PMHYNEYTAFMLLW-HXUWFJFHSA-N 313.492 2.945 0 1 DFAF COC(=O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3[C@H]2C1 13472604 RBHAKXWQKABHBO-SNVBAGLBSA-N 314.128 2.815 0 1 DFAF N=C(NCCCCN1CCCC1)NCCc1ccc(Cl)cc1 13809076 DOBBEXOPHGZHJW-UHFFFAOYSA-N 322.884 2.872 0 1 DFAF CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C 13862896 NSMIQJLUXOZAMR-AWEZNQCLSA-N 314.422 2.718 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1[C@H](O)[C@@H]3N(C)CC2 14635278 MSWCCGRXAZXAPP-MSOLQXFVSA-N 311.381 2.947 0 1 DFAF biogenic Cc1noc(C)c1-c1ccc2ncnc(N3CCN(C)CC3)c2c1 4265128 XENFWNBCMOGXIR-UHFFFAOYSA-N 323.400 2.653 0 1 DFAF Cc1nc(-c2cnn(C)c2Oc2ccccc2)cn2c(C)nnc12 209361035 IISZWHJYEZSSQM-UHFFFAOYSA-N 320.356 2.934 0 1 DFAF O=C1NC[C@H](OCCCCN2CCCCC2)c2ccccc21 3872388 SNXXMVHAWWHIFJ-KRWDZBQOSA-N 302.418 2.754 0 1 DFAF CC(C)(C)c1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc1 28465479 SPXQEKLVZNZDDC-CYBMUJFWSA-N 324.398 2.828 0 1 DFAF O=C1N[C@H](CCN2CCN(c3ccccc3)CC2)c2ccccc21 29306345 AIKAECUQHAATGN-LJQANCHMSA-N 321.424 2.683 0 1 DFAF O=C1c2cccc3ccc(-c4ccc(O)cc4)c(c23)[C@@H](O)[C@H]1O 100821924 OVOZGVQCKWVCQO-MOPGFXCFSA-N 306.317 2.803 0 1 DFAF endogenous,in-man CC(C)(C)Nc1cccc2c1S[C@@H](OCCCO)C(=O)N2 29341633 ODGMFGYYJUFXAE-CQSZACIVSA-N 310.419 2.666 0 1 DFAF COc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1OC 64559298 WROHMIVHYWMDPK-UHFFFAOYSA-N 311.341 2.581 0 1 DFAF C[C@H]1C[C@@H](C)[C@@H](CC(=O)c2ccc(N)cc2)O[C@H]1[C@H](C)C(=O)O 2356452099 DUCJBKUWKFIECZ-PRNVEUERSA-N 319.401 2.992 0 1 DFAF CC[C@H]1CN2CC[C@@]34C[C@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14 2356525321 NCXOMHRGWONSOH-NZNSQFJMSA-N 324.424 2.911 0 1 DFAF CCCCCc1cc(C=c2[nH]c(=C3C=CC=N3)cc2OC)[nH]c1C 2356709279 WKGQSEFBQTWRPT-UHFFFAOYSA-N 323.440 2.970 0 1 DFAF Cc1nc(-c2ccc(Cl)cc2)n(CCN2CCNCC2)c1C 1911579665 GMUODZYIQPLUMZ-UHFFFAOYSA-N 318.852 2.726 0 1 DFAF COc1ccc([C@@H]2CNC[C@@H](c3ccc(O)cc3)O2)cc1OC 13385568 GYSLLZNELIMPOS-ROUUACIJSA-N 315.369 2.812 0 1 DFAF biogenic O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1 73196414 FWSRKMKBCXSLMT-GOSISDBHSA-N 322.364 2.885 0 1 DFAF CNc1noc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc12 142630007 UAWGOERDMQSRJK-UHFFFAOYSA-N 323.360 2.839 0 1 DFAF CCO[C@H]1CC2(CCN(C(=O)COC)CC2)c2cc(C)ccc21 96161206 QOVFXABXDZKJFW-KRWDZBQOSA-N 317.429 2.983 0 1 DFAF CCN1CC[C@@]2(C[C@@H]1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438090 MYZFKWLMBFAJDI-FVMIAERFSA-N 301.386 2.686 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586901114 PFVFKIUPUMOZQF-JTQLQIEISA-N 306.259 2.773 0 1 DFAF COc1ncc(F)cc1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587175863 JBLJYCABUCTUCI-UHFFFAOYSA-N 312.304 2.657 0 1 DFAF Cc1cc(C)c2c(c1)-c1nc3nc(O)nc(O)c3cc1CCO2 587563056 PMJIYLLGQNXUSH-UHFFFAOYSA-N 309.325 2.655 0 1 DFAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2C1=O 957820214 FESPFEROHMNCHN-GDBMZVCRSA-N 324.332 2.873 0 1 DFAF O=C1c2cccc3ccn(c23)CCCN1[C@H]1CN2CCC1CC2 166629502 ZFBWQZNTQCGSCO-KRWDZBQOSA-N 309.413 2.581 0 1 DFAF Cc1cccc(NC(=O)[C@@H]2NC(=O)C[C@@H]2c2ccccc2)c1C 4928256 QOHAOSJBKPCKFH-CRAIPNDOSA-N 308.381 2.914 0 3 DFAF O=C(Nc1ccccc1)N1CCN(c2cccc3n[nH]cc23)CC1 1857767718 ZRLSUSMXWNMBOW-UHFFFAOYSA-N 321.384 2.917 0 1 DFAF CCOc1ccc(S(=O)(=O)NC2CCCC2)c2cccnc12 211219 JEULMSBUBBQFAP-UHFFFAOYSA-N 320.414 2.854 0 1 DFAF COc1ccc2c3c(cn([C@H]4CN5CCC4CC5)c(=O)c13)CCC2 26579154 XOGWRMMQVWMGET-INIZCTEOSA-N 324.424 2.766 0 1 DFAF CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)CC1 26831513 DGQQFMFGQBQZSD-CFOGARKDSA-N 300.420 2.912 0 1 DFAF CC(=CC=C[C@@H]1[C@H](C)C=C[C@@H]2C[C@H](CO)[C@H](O)[C@H](C)[C@H]21)C(=O)O 2356532218 HOZHXCYISCFSFQ-YTUFWOQZSA-N 320.429 2.637 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)/C=C/c2ccccc2)C1 61930518 CBHAQKYUBBWBAD-VYENPZKTSA-N 314.429 2.855 0 3 DFAF CC(=O)O[C@@H]1CC2=CCC[C@@](C)(OC2=O)[C@@H](O)CC(C)(C)C1 2356754235 PDWBJDXKOHWKOI-JKIFEVAISA-N 310.390 2.511 0 1 DFAF C[C@@H](C1CC1)[C@](O)(Cn1cnc(O)n1)c1ccc(Cl)cc1 2356834696 KDVNSJWEDNCKDY-ZUZCIYMTSA-N 307.781 2.571 0 1 DFAF O=S1(=O)N[C@@H](Cc2ccccc2)COc2ccc(Cl)cc21 61924290 HSMRLMSQOZNJPP-ZDUSSCGKSA-N 323.801 2.622 0 3 DFAF CN1CCc2c([nH]c3ccccc23)[C@@H](c2ccccc2)[C@H](O)C1=O 13375496 LJVOYNUXBXIUNA-MJGOQNOKSA-N 320.392 2.675 0 1 DFAF biogenic COC(=O)[C@@H](NC(=O)c1cnc2ccccc2c1Cl)C(C)C 40864374 LUWDZBXYHQRODM-AWEZNQCLSA-N 320.776 2.816 0 1 DFAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC(=O)CC4)c23)c1 224855284 ZVNIBXSYPFDNBB-UHFFFAOYSA-N 317.352 2.666 0 1 DFAF COc1cc(-c2c(-c3ccccc3)c(=O)c2=O)cc(OC)c1OC 96928910 MVAULPMUMOADFO-UHFFFAOYSA-N 324.332 2.642 0 1 DFAF CC(C)(C)NCCCNC(=O)c1cc(C(F)(F)F)ccn1 261173097 UFRHTSILIUYYIT-UHFFFAOYSA-N 303.328 2.608 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C)c2)N1 587755568 AXJPVQGCORCCOE-XLKFXECMSA-N 324.197 2.945 0 1 DFAF Cc1cnc2[nH]c(-c3cccc(-c4cnc(N)nc4)c3)nc2c1 587255098 YATJWVLSFCXVPR-UHFFFAOYSA-N 302.341 2.973 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(CO)cc3[nH]2)cc1 587937146 NJYACBSVCHUBNW-PIGZYNQJSA-N 312.369 2.901 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc3[nH]c(O)nc3cc2[nH]1 587929395 IQPRFDDHJNAAHD-UHFFFAOYSA-N 322.324 2.579 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@]1(F)CCOC1=O)CC2=O 587465709 JSXKKGKURXSXAP-SJORKVTESA-N 322.332 2.724 0 1 DFAF CS(=O)(=O)c1nc(-c2ccccc2Oc2ccccc2)n[nH]1 219779841 OQQQBYPNKAVQRM-UHFFFAOYSA-N 315.354 2.668 0 1 DFAF S=C(NCCCCCc1c[nH]cn1)NCCc1ccccc1 13741812 RNYUSTKTABQRQQ-UHFFFAOYSA-N 316.474 2.829 0 1 DFAF CC[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 17424834 KMVJBESLNMZCAQ-WXJALIKYSA-N 302.414 2.970 0 1 DFAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCCc1cccc(F)c1 169291959 HDZWTAJVYGVJEQ-AHMNMNAISA-N 311.400 2.519 0 1 DFAF COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1 3817135 ZFMMEJFOLCBUGE-UHFFFAOYSA-N 308.341 2.982 0 1 DFAF C[C@@H]1CC(C)(C)NC(=S)N1CCC(=O)N1CCCCCC1 211961 RPDANKIKYQIEOK-CYBMUJFWSA-N 311.495 2.526 0 1 DFAF CCCCCCOc1nsnc1O[C@H]1CN2CCC1CC2 3961376 AZVUMUFNNDXLDJ-ZDUSSCGKSA-N 311.451 2.970 0 1 DFAF O=C(c1ccccc1)[C@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O 6001781 AMPMVHBZCCVDCX-FRQCXROJSA-N 307.349 2.815 0 1 DFAF COc1cc(O)c2c(=O)c3c(oc2c1)-c1ccc(O)cc1CO3 59588669 XKSDCDGUMALGSI-UHFFFAOYSA-N 312.277 2.772 0 1 DFAF biogenic,in-vitro C[C@@H]1Cc2cccc(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c2O1 26935656 WNVNMRCHAVYYBZ-SQPSOYEMSA-N 301.386 2.792 0 1 DFAF O=C(N[C@@H](CO)[C@H](O)c1ccccc1)c1ccc2ccccc2c1 28640350 ZABSKJJIIMXFOB-RBUKOAKNSA-N 321.376 2.664 0 1 DFAF CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(C)CS3)s1 28826930 VLNGIZLQKLAYHB-UHFFFAOYSA-N 307.404 2.603 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@H](O)[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 61946726 UXTGTYSFGWRVQF-OVECCJLWSA-N 308.462 2.722 0 3 DFAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(Cl)ccc21 40564426 PCNFHHDAAMUYEE-AWEZNQCLSA-N 314.772 2.658 0 1 DFAF F[C@H]1NCC[C@H]1Nc1nc(-c2ccncc2)nc2ccsc12 223668335 UQLIMZXIFKLJLG-YPMHNXCESA-N 315.377 2.823 0 1 DFAF COc1cc(O)cc2oc(-c3cccc(O)c3)c(O)c(=O)c12 238764656 IWVARKYODVJZLV-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)[C@H]3O 257545540 SSTASBUCOHAYRJ-RCJAUAPBSA-N 318.457 2.787 0 1 DFAF endogenous,in-man C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O 254011658 HLQYTKUIIJTNHH-ZBZWUMDLSA-N 306.446 2.930 0 3 DFAF CS(=O)(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 586950816 MVSOVPNBGRYLTF-UHFFFAOYSA-N 305.334 2.741 0 1 DFAF C=CC(=O)Nc1ccc(-c2nc3nccc(C(=O)OC)c3[nH]2)cc1 587243613 GKWASSNSXUBQAZ-UHFFFAOYSA-N 322.324 2.536 0 1 DFAF CC[C@@]1(Cn2cncn2)CC(=O)c2ccc3c(c2O1)CCCC3 587517355 LNSGOVYEGLPIDR-SFHVURJKSA-N 311.385 2.971 0 1 DFAF N=C(N)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587016258 INZWSGKDSAGKSH-GFCCVEGCSA-N 313.386 2.822 0 1 DFAF Nc1cc(-c2nc3ccc(CCO)cc3[nH]2)c2ccccc2n1 587254740 XSUWMEUXHRGWOY-UHFFFAOYSA-N 304.353 2.895 0 1 DFAF CN(C)c1ccc(-c2nc3nccc(Br)c3[nH]2)nc1 587194517 HOUGFMHMLIGSKG-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF C[C@H](Cc1nc2cc(F)cc(Br)c2[nH]1)N(C)C 587191075 KNODMVAEEAJAIN-SSDOTTSWSA-N 300.175 2.957 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3c(O)cccc3[nH]2)cc1 587224885 KSQNEHMGOBNCQQ-UHFFFAOYSA-N 311.341 2.911 0 1 DFAF Nc1ccccc1-c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587250920 SASWGDZPUQEEMR-UHFFFAOYSA-N 319.324 2.680 0 1 DFAF COC(=O)c1ccc2nc(-c3c(F)ccc(F)c3OC)[nH]c2n1 587132651 HHQQHMFWXQYCNB-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF CCOc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5047903 RXPRTPLKUKKLMV-PKIAMQTDSA-N 301.342 2.547 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 19943645 QQIVKFZWLZJXJT-YCJSCZQZSA-N 304.430 2.850 0 1 DFAF COC(=O)c1cc(=O)c2cccc(C(=O)c3ccc(C)cc3)c2[nH]1 169314542 XSGWQFOBWMMJEE-UHFFFAOYSA-N 321.332 2.854 0 1 DFAF C[C@@H](O)[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@H]32 169655930 WNGWCVVDZAVOGU-PSVFENSKSA-N 312.413 2.596 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1[C@@H]1CC=CCC1 169691335 RWZHZUAECFZYRS-VNHYZAJKSA-N 305.374 2.670 0 1 DFAF CC1(N=c2[nH]c(-n3ccc4ncccc43)nc3cnccc23)CC1 1857585635 VVDYWIYCCVIFPE-UHFFFAOYSA-N 316.368 2.750 0 1 DFAF O=[S@](c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 6513846 NILVJUUDIKEUJO-FQEVSTJZSA-N 304.802 2.857 0 1 DFAF CCS(=O)(=O)Nc1ccc(-c2ccc3n[nH]c(N)c3c2)cc1 63298280 UEZPPFDNXOFISI-UHFFFAOYSA-N 316.386 2.574 0 1 DFAF Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCCCO)n1 28648525 IOPVEAMRHPYXAV-UHFFFAOYSA-N 306.797 2.667 0 1 DFAF COc1cccc(N=c2[nH]cc[nH]c2=Nc2cccc(OC)c2)c1 1911572695 GRZFENDSDFIZQK-UHFFFAOYSA-N 322.368 2.825 0 1 DFAF COc1cc(O)c2c(=O)c(-c3ccccc3O)coc2c1OC 14759057 ZVZYZFDFFCRAPS-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic CC1=C(C(=O)Oc2ccccc2)[C@@H](c2cccc(O)c2)NC(=O)N1 40575546 COSNSGMHBODENM-MRXNPFEDSA-N 324.336 2.626 0 1 DFAF CC(C)[C@H](CO)NC(=O)c1csc(Nc2ccccc2)n1 82082235 FZKIZDJURXJIGQ-LBPRGKRZSA-N 305.403 2.633 0 1 DFAF COc1cc(/C=C/C(=O)Oc2ccc(CCN)cc2)ccc1O 238777664 XWDDIZKKSZLMEB-WEVVVXLNSA-N 313.353 2.521 0 1 DFAF CC[C@H]1CCCC[C@@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 146526167 YAFZSHQHJMLDSJ-WFASDCNBSA-N 314.389 2.585 0 1 DFAF Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1 96258170 SOIUJKBYHYZBPB-UHFFFAOYSA-N 321.384 2.769 0 1 DFAF NCc1csc(NC(=O)c2ccc(OC(F)(F)F)cc2)n1 299826782 NZPIEWOMTFOVSX-UHFFFAOYSA-N 317.292 2.753 0 1 DFAF COC(=O)c1cc2[nH]c(C[C@@H]3CCC(=O)[C@@H]3C)nc2cc1OC 587963595 OYXGKYURNZSLPB-ZJUUUORDSA-N 316.357 2.516 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccs1)(C(=O)O)O2 587413170 NBUYHDRFEYYCEN-MRXNPFEDSA-N 317.366 2.670 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](CO[C@H](C)COC)CC2=O 587479276 CVEXHPWCOMXBLC-NEPJUHHUSA-N 308.374 2.730 0 1 DFAF Nc1cc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2cn1 587258718 REBACJGKTOVJHO-AWEZNQCLSA-N 303.369 2.936 0 1 DFAF CCOC(=O)[C@@H](C[C@@]1(C)NCCc2cccc(Cl)c21)C(C)=O 963390392 IXNPGRNWDOLQAM-SUMWQHHRSA-N 323.820 2.859 0 1 DFAF COc1cccc(COc2ccccc2C2=NO[C@@H](CO)C2)c1 13536283 ZGFBGKQJSQJGBG-OAHLLOKOSA-N 313.353 2.760 0 1 DFAF COc1ccc(-n2nc3c(=O)[nH]c4ccccc4c3c2O)cc1 13741781 FKSBTNFXZGNRBV-UHFFFAOYSA-N 307.309 2.581 0 1 DFAF Cc1nc2ccc(Br)cc2c2c1C(=O)N(C)C2=O 14947196 UHUOFNBFKRLJDR-UHFFFAOYSA-N 305.131 2.532 0 1 DFAF CN(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169316009 CNOYGCOPXSTHED-XUWVNRHRSA-N 306.837 2.995 0 1 DFAF O=C(c1ccccc1)N1CCC[C@@H](c2cn3cccnc3n2)C1 1857595175 FKGXERUHEQMSPS-OAHLLOKOSA-N 306.369 2.749 0 1 DFAF C[C@@H]1CN(C(=O)CCC(=O)N2CCCCC2)c2ccccc2O1 6798233 FDWVPBVGGYDFRP-CQSZACIVSA-N 316.401 2.593 0 3 DFAF CCOC(=O)c1c(C)nc2c(cnn2CC[C@@H](C)CC)c1N 26575568 YWSGZSUSPFMIIN-JTQLQIEISA-N 304.394 2.935 0 1 DFAF in-vivo Cc1cc(=O)n2nc(COc3ccc(Cl)cc3)sc2n1 66258393 GOOXPFGIISGXBF-UHFFFAOYSA-N 307.762 2.692 0 1 DFAF O=C(O)C[C@H](NCc1ccco1)C(=O)Cc1ccc(Cl)cc1 64491858 LLCWNFYYMRPRSM-AWEZNQCLSA-N 321.760 2.678 0 1 DFAF NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN4)cc3)nc12 49088339 YIUJUFFZJHPDAY-INIZCTEOSA-N 306.369 2.549 0 1 DFAF CC(C)NC(=O)c1cn(-c2ccccc2)c2ncccc2c1=O 40847298 PXPFJSNCLJMCOE-UHFFFAOYSA-N 307.353 2.524 0 1 DFAF CN(C)c1cc2c(NC3Cc4ccccc4C3)ncnc2cn1 40972988 BZLZDCUXBFCPAG-UHFFFAOYSA-N 305.385 2.670 0 1 DFAF C[C@@H](Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1 142462177 TZYYONJLTZXIHZ-NSHDSACASA-N 312.369 2.693 0 1 DFAF C[C@@H]1CC[C@@H](C(C)(C)O)[C@H]2C=C(OC(=O)CC(=O)O)CC[C@H]21 238783400 DYNVPUGYSVTPLO-VZZFWQQMSA-N 310.390 2.731 0 1 DFAF O[C@H](c1nc2ccc(Br)cc2[nH]1)C1CCOCC1 586913884 SBKSSIXOAVALEQ-LBPRGKRZSA-N 311.179 2.785 0 1 DFAF Oc1nc2cc3nc(CCOCc4ccccc4)[nH]c3cc2[nH]1 587566300 FMMLOYGSAZNKII-UHFFFAOYSA-N 308.341 2.904 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3nc(C)nn13)O2 587395329 PUGCXZHMQONNRS-OAHLLOKOSA-N 308.341 2.635 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2c(F)cnc(Cl)c2[nH]1 587249848 OFPHRFAIWCEPBD-UHFFFAOYSA-N 320.711 2.622 0 1 DFAF COc1c(F)ccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1N 587132584 DMBHYGGPXXQJEC-AWEZNQCLSA-N 315.308 2.684 0 1 DFAF Cc1cnc2[nH]c(CSc3ncccc3C(=O)O)nc2c1 586968394 NVRYYHAQPBAMIQ-UHFFFAOYSA-N 300.343 2.652 0 1 DFAF COc1ccccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587651819 FDVZECQVFJANNJ-UHFFFAOYSA-N 314.728 2.747 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN)(c1ccc(F)cc1)O2 587384510 LOUNUTDDAYKTSO-KRWDZBQOSA-N 300.333 2.536 0 1 DFAF CCCS(=O)(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1 586951955 CYQCVKLIUYTUKI-UHFFFAOYSA-N 321.446 2.791 0 1 DFAF COC(=O)[C@@H](N=O)[C@]1(C(C)C)NCCc2c1sc(C)c2C 963018003 DJVPMIKRXUHDLJ-DOMZBBRYSA-N 310.419 2.670 0 1 DFAF CC(C)c1nn(C)c2c1[C@H](c1nccnc1-c1ccco1)NCC2 962921472 NVACIGHXYMHURF-QGZVFWFLSA-N 323.400 2.829 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4N(CCO)CC[C@@]34C)[C@@H]1CC[C@@H]2O 12478020 BSIXKFWZOQKKGU-LOVVWNRFSA-N 307.478 2.657 0 1 DFAF COc1ccc([C@@H]2COc3cc(O)c(OC)cc3C2)c(O)c1 14758801 MEHJSEWFUDZGDI-NSHDSACASA-N 302.326 2.834 0 1 DFAF endogenous,in-man CC(=O)NC[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cccs1 169343360 VDPHFEYJNHHGHQ-ISGZTCCGSA-N 302.443 2.750 0 1 DFAF CCOc1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)cc1 4996568 LTXJYAOVQORNSK-MRXNPFEDSA-N 316.401 2.593 0 1 DFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNCCN(C)C)O2 22934156 KUROLVMGEZKCTP-GOSISDBHSA-N 306.450 2.552 0 1 DFAF Cc1ccc2c(c1)oc(=O)n2Cc1cn(-c2ccc(F)cc2)nn1 103275518 SULWDMKTFBCZIO-UHFFFAOYSA-N 324.315 2.671 0 1 DFAF O=C1CC[C@H]2[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 29222966 WYFRGINYFOBUFE-HZVDNRATSA-N 309.409 2.705 0 1 DFAF COC(=O)CSC[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 28463023 QJCSFENQSHMLKU-JSGCOSHPSA-N 313.850 2.939 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356566423 HDWVMNMENSFFNJ-MAQKEQTISA-N 308.462 2.722 0 1 DFAF CC1=C[C@H](O)[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@]1(O)C=CC=CC(=O)O 2356572965 UIZBWUKMTZMEGS-IRRQEZAPSA-N 306.402 2.534 0 1 DFAF CCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1 73200070 MHLJBHUTXVYXFH-SVGFKBNWSA-N 303.402 2.825 0 1 DFAF CC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)C=C1 238785965 DEXMUHWUAXCBRB-XIKSMUEASA-N 318.457 2.976 0 1 DFAF Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3ccco3)cc2)cc1=O 95555275 WWGJJEBUVDZSIS-KBPBESRZSA-N 307.353 2.894 0 1 DFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)ncc2[nH]1 586961382 ICBCSIPMDZBSSJ-RXMQYKEDSA-N 322.781 2.542 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C=COc4cc(O)ccc41)[C@@H](C2)C3=O 587450285 FMJLSXUZULULBK-LIRRHRJNSA-N 322.316 2.950 0 1 DFAF Cc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(F)c1 587146831 XYUHPLRCVYUOSV-UHFFFAOYSA-N 306.318 2.924 0 1 DFAF O=C(O)c1ccccc1/C=C\c1nc2ccc(CCO)cc2[nH]1 586880259 OXDUWMMQVOKJMF-VURMDHGXSA-N 308.337 2.966 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(O)nc1C)[C@@H](C2)C3=O 587436009 LTGYIPNMKUJUJQ-SCLBCKFNSA-N 311.337 2.767 0 1 DFAF CCn1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587430033 DBVDKKRLPPGJOX-FZKQIMNGSA-N 312.369 2.883 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2CO)N1 587828384 SIVJGSJVYHZGLU-PJCOJXEDSA-N 314.198 2.720 0 1 DFAF C[C@H]1C(=O)[C@@]2(C=CN1C)CC(=O)c1ccc3c(c1O2)CCCC3 587517485 OBMJZJRWWLPEPO-HXPMCKFVSA-N 311.381 2.686 0 1 DFAF O=c1cc(C(F)(F)F)nc2sc(-c3ccccc3F)nn12 1857769435 IFFRSLYDTGDFDN-UHFFFAOYSA-N 315.251 2.976 0 1 DFAF N[C@@H](Cc1cc(Cl)cc(-c2cccc(C(=O)O)c2)c1)C(=O)O 1772639312 DEPCDIKTLCGBCH-AWEZNQCLSA-N 319.744 2.660 0 1 DFAF COc1ccc(N)c(C2=NN(C(=O)C3CCCCC3)CC2)c1 13584746 SLWXCFCXBCTGKQ-UHFFFAOYSA-N 301.390 2.794 0 1 DFAF Nc1nc(-c2cccc3ccccc23)c(Br)c(=O)[nH]1 3653753 HOUWQEYUQCSILM-UHFFFAOYSA-N 316.158 2.935 0 1 DFAF FC(F)(F)Cn1nccc1-c1ccccc1NCC1=NCCN1 13488558 ZWAHQJYEXSYDNK-UHFFFAOYSA-N 323.322 2.526 0 1 DFAF O=c1n(Cc2cccc(Cl)c2)nnn1-c1ccc(Cl)cc1 28647592 SMIVUPWYKADCHV-UHFFFAOYSA-N 321.167 2.784 0 1 DFAF O=C1CC(=O)N([C@H]2CCc3ccccc32)C(=O)N1C1CCCC1 101678091 KLTKEDUORSJFDN-HNNXBMFYSA-N 312.369 2.797 0 1 DFAF O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12 103297412 CSRILHQQIZBCJJ-UHFFFAOYSA-N 312.119 2.646 0 1 DFAF OCCCNc1nn2c(-c3cccc(Cl)c3)cnc2s1 117613451 ZQSKVFUVVDFYFO-UHFFFAOYSA-N 308.794 2.906 0 1 DFAF Cc1nn(C)c2nc3c(c(NCCCN(C)C)c12)CCCC3 169331513 GPXWZWAMDJJZCW-UHFFFAOYSA-N 301.438 2.519 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@@H]2CC[C@@H]1CN2C 169368811 ODPKAIDRLKQEGE-ISTVAULSSA-N 324.808 2.570 0 1 DFAF COc1cc2c(C)[nH]c(=O)c(Cc3ccncc3)c2cc1OC 169703354 ZDQOTYWKYWVADY-UHFFFAOYSA-N 310.353 2.840 0 1 DFAF Cc1noc(C)c1-c1cncc([C@H]2CCCN2Cc2cc[nH]n2)n1 257335992 YMRSACWINGSORB-MRXNPFEDSA-N 324.388 2.809 0 1 DFAF Nc1ncc(-c2cccc(-c3nc4ccc(CO)cc4[nH]3)c2)cn1 587254904 SIDGGANKUUHQJL-UHFFFAOYSA-N 317.352 2.761 0 1 DFAF COc1c(F)cc(-c2nc3nc(O)nc(O)c3cc2C)cc1F 587368159 JOEOLXPNRLDOJC-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF CCOC(=O)C1[C@@H]2CC3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@H]12 587397908 BXXFFEIGDYZDFX-PUMOFKNNSA-N 315.369 2.500 0 1 DFAF COc1cc2c3c(c1)O[C@@](Cn1cccn1)(C(C)C)[C@@H](C2)C3=O 587431676 LPRDVXRTXYGBGA-KSSFIOAISA-N 312.369 2.734 0 1 DFAF CCC[C@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442114 OLRGQIHRIFLLRZ-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCNc4nc(C)ccc41)[C@@H](C2)C3=O 587442453 XBGXADRZTQQDKM-LIRRHRJNSA-N 322.364 2.857 0 1 DFAF C[C@H](NC(=S)n1ncc2ccc(Cl)cc2c1=O)C1CC1 587654993 REWRAUFLIABMOD-QMMMGPOBSA-N 307.806 2.571 0 1 DFAF O=C(O)c1cc(O)cc(-n2c(O)cc(-c3ccco3)c2O)c1 587927557 WQOQDOUBFPPWPV-UHFFFAOYSA-N 301.254 2.552 0 1 DFAF C=C1C=C(C)N2NC(SCc3ccccc3C(=O)O)=NC2=N1 957866328 SSZZPQJRGRRQDO-UHFFFAOYSA-N 314.370 2.581 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cnc(F)c(Br)c1)NCC2 963341581 MSOPSDIKEXQZSI-ZDUSSCGKSA-N 323.165 2.924 0 1 DFAF NC(=O)c1cccc(-c2ccc3ncc(-c4cccnc4)n3n2)c1 1857590392 HRFOIRMSXZVTCP-UHFFFAOYSA-N 315.336 2.557 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cnc[nH]1 1911573241 JOPNRRNRQLGKIS-OAHLLOKOSA-N 323.356 2.590 0 1 DFAF CC=C[C@@]1([C@H](C)C=C2OC(=O)C(O)=C2C)OC(=O)C(O)=C1C 2356323783 NSRXVOHWZMHZHS-BCTVWOGZSA-N 306.314 2.599 0 1 DFAF COc1cc(C=CC(=O)Oc2cccc(O)c2)cc(OC)c1O 2356687631 WFGSIANPCBELDA-UHFFFAOYSA-N 316.309 2.734 0 1 DFAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4965680 JDYQUIXACOFNLS-CHWSQXEVSA-N 321.396 2.984 0 3 DFAF CCCC(=O)N1CCC[C@]1(C)C(=O)Nc1ccc2cn[nH]c2c1 61904117 ZJANFOPMPDORTL-QGZVFWFLSA-N 314.389 2.683 0 3 DFAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@]1(CO)[C@H](CC14CCCC4)[C@@](O)(C3)C2 2356372702 KPTCJWSMNFKKKN-YUPDMNDNSA-N 318.457 2.643 0 1 DFAF COc1ccc(CN[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@H]6[C@H](C[C@H]53)[C@@H]2[C@H]46)cc1OC 101699932 KNBHNNRMMAKKFI-FIPQHMKWSA-N 311.425 2.940 0 1 DFAF Fc1ccc2nc(CO[C@@H]3CN(CC4CC4)C[C@@H]3F)[nH]c2c1 2356300051 SOIPNELJCUYZGI-SWLSCSKDSA-N 307.344 2.651 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(C(=O)/C=C/c2ccccc2)C1 61930517 CBHAQKYUBBWBAD-GNISGLHKSA-N 314.429 2.855 0 3 DFAF O=C(N[C@@H]1CN2CCC1CC2)c1cc(-c2ccccc2)sn1 28523611 TUGCSSXNWNFFQS-OAHLLOKOSA-N 313.426 2.634 0 1 DFAF OC[C@@H]1CC[C@H](n2cnc3c(NC4CCC4)cc(Cl)nc32)O1 27329586 LJVLCPAERQVQOL-GXFFZTMASA-N 322.796 2.719 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(OC)cc2)C1 61905240 OEGQKCSHPYRWHE-KRWDZBQOSA-N 305.374 2.501 0 3 DFAF O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O 73129606 YIGCUJGCSFULOT-UHFFFAOYSA-N 304.361 2.965 0 1 DFAF CC(C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 33819147 ANNLZWFBINPYRG-QGZVFWFLSA-N 321.380 2.574 0 1 DFAF COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCCN3CCC[C@H]3[C@H]2[C@@H]1C 38540460 QOGDMMIESMJKJI-HCBUYMGTSA-N 319.401 2.585 0 1 DFAF biogenic,in-vitro C[C@H]1CCCCN1c1nc(N2CCOCC2)c2ccccc2n1 41148941 VEUYUACXCKGLLJ-AWEZNQCLSA-N 312.417 2.845 0 1 DFAF COc1ccccc1-c1csc(NCC(=O)NC(C)C)n1 82192061 KBNSHJUPJVOJMR-UHFFFAOYSA-N 305.403 2.755 0 1 DFAF O=c1cc(CSC(=S)N2CCOCC2)oc2ccccc12 43079785 XYEVTDRUIRULHP-UHFFFAOYSA-N 321.423 2.643 0 1 DFAF C[C@@H](NC(=O)[C@@H]1CCN1C(=O)c1ccccc1)c1ccccc1 97134405 XXVFBLQDLFLKAP-PBHICJAKSA-N 308.381 2.779 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@H](O)C2=O 255217800 HLQYTKUIIJTNHH-MXYDUPLLSA-N 306.446 2.930 0 1 DFAF C[C@H](CCc1nc2cc3c(cc2[nH]1)OCCCO3)CC(=O)O 587963163 PDNKJUHOHUBWSK-SNVBAGLBSA-N 304.346 2.768 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(C(=O)O)n1)O2 587393710 KLDZFVSGKOLZIR-QGZVFWFLSA-N 312.325 2.551 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCCO 587611407 SWFFNMFVGWRPJY-HOCLYGCPSA-N 314.337 2.885 0 1 DFAF Oc1nccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587118811 PLXOYOQIKCCLOZ-UHFFFAOYSA-N 323.278 2.805 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cc(O)cc(Cl)c2)N1 962900480 RCFOGGJYCRWEBQ-LSDHHAIUSA-N 321.735 2.873 0 1 DFAF CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cc(Cl)ccn3)C(=O)[C@H]21 17241406 PXZPNLIZEAESIY-BAESOJJISA-N 314.772 2.993 0 1 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 169293207 ASGRTYKWASRDOG-YKTARERQSA-N 324.332 2.708 0 3 DFAF COc1cc2cc(CO)c3c(c2cc1OC)C[C@H]1CCCN1C3 1857631731 MRLMXCHMZAJJJV-CQSZACIVSA-N 313.397 2.870 0 1 DFAF CCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1 1857642281 BOSQFZFFFLEMBU-UHFFFAOYSA-N 323.389 2.531 0 1 DFAF CC1CCN(Cc2c(-c3ccc(Cl)cc3)no[n+]2[O-])CC1 1857756845 NMJPTQPQAWAKQN-UHFFFAOYSA-N 307.781 2.860 0 1 DFAF C[C@]12C[C@H](O)CC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356462018 BZUAPRAHWQOIBN-VOORARIHSA-N 306.446 2.930 0 1 DFAF CCCCOc1c(C(=O)c2nccs2)cnc2[nH]ncc12 3814464 LXXFAPYBZGFQJN-UHFFFAOYSA-N 302.359 2.824 0 1 DFAF O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1 3955908 MXIWXHVXCBUHOM-SFHVURJKSA-N 311.385 2.807 0 1 DFAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1N2C 26189090 PFFCGIHWRMWZSS-UHFFFAOYSA-N 302.355 2.559 0 1 DFAF c1ccc2c(c1)CC[C@H](CNCCCNc1nccs1)O2 26579187 MJWMXSYGNBDXJZ-CQSZACIVSA-N 303.431 2.929 0 1 DFAF Cn1c(-c2ccc(C(=N)N)cc2)ccc1-c1ccc(C(=N)N)cc1 66099754 PXAYMWPCQYIOKL-UHFFFAOYSA-N 317.396 2.927 0 1 DFAF O=C1NC[C@@H](c2c(F)cccc2F)N1c1ccn2ccnc2c1 198381513 BSKXNQHMQWUFNH-ZDUSSCGKSA-N 314.295 2.883 0 1 DFAF O=C(NCc1ccc(F)cc1Cl)[C@H]1CCC(=O)N1C1CCC1 95565080 FNVZHBIISXOKGX-CQSZACIVSA-N 324.783 2.639 0 1 DFAF CC[S@](=O)C(=O)N(CCCC[S@](C)=O)c1ccccc1 96931508 SAMDQYGUXJXMJX-WOJBJXKFSA-N 315.460 2.540 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)cc1 253632594 AUIYTQCQFPAFCD-UARSAUMESA-N 313.397 2.734 0 1 DFAF COc1ccc2cc([C@H](C)C(=O)OCC[S@](C)=O)ccc2c1 299834086 TYPFNGYHRVKGRO-YTEVENLXSA-N 320.410 2.874 0 1 DFAF COc1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1C 586968662 BSVVDPPWAHNHNH-UHFFFAOYSA-N 301.371 2.806 0 1 DFAF O=C(O)COCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587563276 QFRCRKJNEGHIIW-UHFFFAOYSA-N 324.642 2.716 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(SC)nc1)[C@@H](C2)C3=O 587452761 PCSCFTHGNTUXIB-NHYWBVRUSA-N 314.366 2.696 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)nnn3C)O2 587391955 POWBLGAJNZAPSB-INIZCTEOSA-N 308.341 2.565 0 1 DFAF COC(=O)C[C@@]1(c2ccco2)CC(=O)c2cc(C)cc(N)c2O1 587411487 JTSNUYOXWMMQER-QGZVFWFLSA-N 315.325 2.594 0 1 DFAF COc1cc2nc(Cc3csc4nccn34)[nH]c2cc1OC 587040888 ULQYFLNYUYQXAY-UHFFFAOYSA-N 314.370 2.880 0 1 DFAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1OC 14728327 HRFSSDXPHTZMLA-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro O=c1nc(-c2ccc(-c3ccc(-n4ccnc4)cc3)cc2)[nH]o1 1857773214 QAJPAOOXBSISMZ-UHFFFAOYSA-N 304.309 2.883 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@H](CCCCC[C@@H](C)O)OC2=O 2356483032 WDVHXCGXSFJFIS-PWSUYJOCSA-N 308.374 2.819 0 1 DFAF O=C1CS(=O)(=O)[C@@H](c2ccccc2)N1c1cccc(Cl)c1 95784985 SWPSIQQZEOYTHT-HNNXBMFYSA-N 321.785 2.800 0 1 DFAF CC(C)OC(=O)CCC[C@@H]1NC[C@H]2CCCN3CCC[C@H]1[C@H]23 473086053 GOSQGEIIIDMORU-CBZIJGRNSA-N 308.466 2.571 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CC(=O)Oc4ccccc41)[C@@H](C2)C3=O 587452782 LEKZGHBPWSMJJU-ORAYPTAESA-N 322.316 2.647 0 1 DFAF CO[C@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536060 RCJXOTZXJKNKET-WMZOPIPTSA-N 302.370 2.705 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(N)=S)N1 587844393 NPZICMZLGNUYLP-SREIQFSDSA-N 317.227 2.624 0 1 DFAF COC(=O)c1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cn1 587055771 XMWQLBTZRPPAFZ-UHFFFAOYSA-N 303.705 2.771 0 1 DFAF COc1cc2c(cc1OC)[C@](C)(c1cncnc1)N(C)[C@H](C)C2 962634821 LWYBLVVYRWCUJD-XIKOKIGWSA-N 313.401 2.634 0 1 DFAF Cc1ccccc1-c1nc2c(C(=O)NCCN(C)C)cccc2[nH]1 1613471 DVFDJNWQOFXGLJ-UHFFFAOYSA-N 322.412 2.830 0 1 DFAF CCCCn1c(=O)c2cc3nc[nH]c3cc2n(CCCC)c1=O 26378898 LAIDZBQTDBQBCR-UHFFFAOYSA-N 314.389 2.640 0 1 DFAF C[C@@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@@H]2COC(=O)C2)C1(C)C 27706562 JOANSLHIBYRTLW-AZKPJATDSA-N 314.447 2.991 0 1 DFAF CC(C)c1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2C 75927117 ZLOIKFMCPVGKFB-KGLIPLIRSA-N 315.417 2.895 0 1 DFAF Cc1cnc(N2CCOCC2)nc1N[C@@H](C)c1ccc(F)cc1 82202284 QEQUAPUMVGBBIL-ZDUSSCGKSA-N 316.380 2.934 0 1 DFAF NC(=O)c1ccc(C(=O)N2CCC[C@@H]3c4ccccc4C[C@@H]32)cc1 96169369 KENLLAIVNIZOJP-MSOLQXFVSA-N 320.392 2.730 0 1 DFAF C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1 100841563 GNMQONOQCCJUIP-YWKPPDPDSA-N 315.413 2.736 0 1 DFAF CCOc1cnc(-c2c[nH]c3ccc(-c4nnc(N)o4)cc23)cn1 145370499 VIJAADBVHYURKM-UHFFFAOYSA-N 322.328 2.656 0 1 DFAF c1cncc(CO[C@H]2CO[C@]3(CCN(Cc4ccoc4)C3)C2)c1 299842867 JMXGSXFODNKOGV-QZTJIDSGSA-N 314.385 2.625 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 586890440 JKNMNVFDQJIFFY-MRXNPFEDSA-N 324.315 2.675 0 1 DFAF Oc1nc(O)c2ccc(-c3cnc(Cl)c(Cl)c3)nc2n1 587368774 OPSHOMJJZUDMOR-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Cl)nn1)[C@@H](C2)C3=O 587421566 QATXJXOUGIJGNL-MGPLVRAMSA-N 316.744 2.801 0 1 DFAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N(C)C 587623069 KLCGZFSMQMJYRU-UHFFFAOYSA-N 321.178 2.817 0 1 DFAF COc1cccc([C@H](C)Cc2nc3c(O)nc(S)nc3[nH]2)c1 587932495 UXFMBENXPDUAHD-MRVPVSSYSA-N 316.386 2.702 0 1 DFAF NC(=O)c1cccc(-c2ccc3nnc(-c4cscn4)n3c2)c1 653756191 FWVNMSUGDTZMLS-UHFFFAOYSA-N 321.365 2.619 0 1 DFAF CNc1cc(Oc2ccc(NC(=O)NC3CC3)c(C)c2)ncn1 1772655438 ZYFNWPFFZHEIEQ-UHFFFAOYSA-N 313.361 2.903 0 1 DFAF CN1c2ccccc2[C@@]2(O)CCCN(C(=O)c3ccccc3)[C@@H]12 1857573274 DGXTVBGEJVRMCF-MOPGFXCFSA-N 308.381 2.586 0 1 DFAF C[C@@H]1CC[C@H](C(C)(C)O)[C@@H]2C=C(OC(=O)CC(=O)O)CC[C@H]12 2356410894 DYNVPUGYSVTPLO-ZRJCITRHSA-N 310.390 2.731 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@H](O)C[C@H]12 2356617723 OFQPAMJJKUDBSN-FLMWBRFQSA-N 308.462 2.722 0 1 DFAF CNC(=O)C=CC(C)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1 2356775533 MOIJZGIUQNRPTH-CQSZACIVSA-N 300.402 2.820 0 1 DFAF COc1ccc(-c2noc(C(=O)NC(C)C)c2[C@@H](C)O)cc1 2356778043 KOVGISPJHQPIHY-SNVBAGLBSA-N 304.346 2.542 0 1 DFAF Cc1nn(-c2ccccc2)c2nc(=O)n(-c3ccccc3)cc12 416771 RJZQFCCWMUIQTN-UHFFFAOYSA-N 302.337 2.880 0 3 DFAF CCc1c(C)nc(SCC(=O)N2CCCC[C@H]2CC)[nH]c1=O 5021648 XNIRINYHGAJOBT-GFCCVEGCSA-N 323.462 2.524 0 3 DFAF O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1ccc(Cl)cc1 101678073 OXLYCPCAMUWCIZ-UHFFFAOYSA-N 320.776 2.964 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@H](C2CCCCC2)N1 28867462 WHGYQERBPKUQRY-GJZGRUSLSA-N 313.401 2.872 0 1 DFAF CC(C)(C)NC[C@@H](O)COc1cccc2c1[C@]1(O)CCCC[C@H]21 27872240 GGXUJGISHRKINL-MUKKUYKPSA-N 319.445 2.673 0 1 DFAF O=C(O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@H]43 2356497862 AZPTZMIACWMVSO-ZNLXNUBKSA-N 324.424 2.842 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)[C@@H]2C 2356635357 YFEJXLBNQRNBGS-LGAXPXOHSA-N 302.326 2.710 0 1 DFAF CC[C@H](O)[C@]1(C)OC(C)(C)O[C@@H]1[C@H](C)COC(=O)C(C)(C)C 2356695717 SVQCAESKOQSDFZ-ZHRONYKTSA-N 316.438 2.893 0 1 DFAF CN1O[C@](C)(CC(=O)N2CCCC2)N=C1c1cccc(Cl)c1 74374202 FQYJLEMPAXAIPZ-MRXNPFEDSA-N 321.808 2.692 0 3 DFAF Oc1cccc(Nc2nc3ccccc3n2-c2ncncn2)c1 71330683 QTRNQOMQZCJUIY-UHFFFAOYSA-N 304.313 2.660 0 1 DFAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C[C@H]2[C@]1(C)OC(C)=O 1911571705 QDCBUSAJXKAYTC-GFUVYREESA-N 322.401 2.965 0 1 DFAF O=C(NC[C@H]1CCCN1)c1ccccc1-c1nc(Cl)cs1 49785615 SRJQVRFULWVVSK-SNVBAGLBSA-N 321.833 2.945 0 1 DFAF NC(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1 84615165 WEXTULUGEASECI-UHFFFAOYSA-N 321.340 2.694 0 1 DFAF CC(C)n1nc(Cc2cc(F)cc(F)c2)c2c(N)ncnc21 95584095 AKYGIPUYBJUPFR-UHFFFAOYSA-N 303.316 2.858 0 1 DFAF CON(C)C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 253640322 KWHGMPGPUYLMAE-QXSJWSMHSA-N 322.836 2.926 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C)c2)N1 587755567 AXJPVQGCORCCOE-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF N=c1[nH]c2nc([C@@H]3SCCc4sccc43)nc-2c(Cl)[nH]1 587036782 NBEQTKDKMKGHPH-MRVPVSSYSA-N 323.834 2.811 0 1 DFAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(O)cc1O 587399508 LFCTYWLXNOYNAW-HNNXBMFYSA-N 315.325 2.704 0 1 DFAF Cc1nn(C)cc1-c1[nH]c2cc(F)ccc2c1N1CCOCC1 587634895 BMYVKTDVPGKZGD-UHFFFAOYSA-N 314.364 2.853 0 1 DFAF Cc1ccc2nc(Cn3nc(C)c(Br)c3C)[nH]c2n1 586979090 QAICEQFOCWISRP-UHFFFAOYSA-N 320.194 2.890 0 1 DFAF COC(=O)c1ccc2[nH]c(C(=O)Cc3ccccc3OC)nc2c1 587931737 SPGISFMAMKFXFG-UHFFFAOYSA-N 324.336 2.784 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn4ccccc4n1)[C@@H](C2)C3=O 587435822 JCKQOEXMDMQWCM-SGTLLEGYSA-N 306.321 2.832 0 1 DFAF CCOC(=O)[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397621 AEESMRKWPIBSSG-YVEFUNNKSA-N 303.358 2.644 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1sc(O)nc1C)[C@@H](C2)C3=O 587449834 HRPKTGZOUXEZEA-QFYYESIMSA-N 317.366 2.829 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc12 587081690 YPUXLGKRPMSULU-QMMMGPOBSA-N 320.761 2.677 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@H]1CCCS1)NCC2 962925397 MFHGZGNFEAIDNP-NVXWUHKLSA-N 304.459 2.645 0 1 DFAF CC1(C)CC(=O)N(CCCCN2Cc3ccccc3C2)C(=O)C1 1772602984 HWHPJDOZGZLVJB-UHFFFAOYSA-N 314.429 2.958 0 1 DFAF C[C@H]1CN(c2nncc(-c3cc4ccccc4o3)n2)C[C@@H](C)O1 11708626 AGKHPEGVNKSBRI-TXEJJXNPSA-N 310.357 2.898 0 1 DFAF CC(=O)Nc1ccc2nc(O)n(CC3CCCCC3)c(=O)c2c1 1857533955 BRAJDBRKCNZIJO-UHFFFAOYSA-N 315.373 2.641 0 1 DFAF CC(=O)NC1=NN(C(C)=O)[C@@]2(CCCC[C@@H]2C(C)(C)C)S1 1857648609 SZJHDSZHQQYNNH-DOMZBBRYSA-N 311.451 2.921 0 1 DFAF COc1ccc(NC(=O)c2ccc[n+](C)c2)cc1OCC(C)C 248545 XGVMNHNFIKGYQB-UHFFFAOYSA-O 315.393 2.807 0 1 DFAF C[C@H]1C[C@@H]([C@H]2CCCN2CCCC[C@H]2C[C@@H](C)C(=O)O2)OC1=O 2356447545 VOZGUTOOTJYSLX-CWVYHPPDSA-N 323.433 2.524 0 1 DFAF COc1c2ccoc2c(OCC=C(C)CO)c2oc(=O)ccc12 2356525127 KMKUKYQGOPARRG-UHFFFAOYSA-N 316.309 2.865 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@@]4(O)C[C@@]3(CC[C@@H]12)C5 2356597914 YNBJIQXDEGKJLG-QGMKEWBVSA-N 318.457 2.930 0 1 DFAF Cc1cccc(C(=O)N2C[C@@H]3ON=C(c4ccccc4)[C@H]3C2)c1 74378210 RGMBOVUKIQNMCY-IRXDYDNUSA-N 306.365 2.870 0 3 DFAF CNCCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 73314726 WBWWSKXESPEQMZ-UHFFFAOYSA-N 316.796 2.592 0 1 DFAF CC(C)(O)[C@H](O)Cc1c[nH]c2ccc(C[C@H]3OC3(C)C)cc12 13378271 HXYYXPJRHVMUQY-HZPDHXFCSA-N 303.402 2.562 0 1 DFAF biogenic CC(C)=C(C)CC(=O)O[C@@H]1C=C[C@]2(CO)OC(=O)C[C@@H]2C1(C)C 14588053 MEOOEKUHUBRFQB-HBUWYVDXSA-N 322.401 2.535 0 1 DFAF biogenic COc1c(O)c2c3c(c1OC)CCN[C@@H]3Cc1cc(O)ccc1-2 14725259 QVHSJIORZXMGEJ-CYBMUJFWSA-N 313.353 2.525 0 1 DFAF biogenic C/C=C1/CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3[nH]c2ccc(O)cc12 257575058 VTVQHYQGTTVKDE-ZJWGXDFQSA-N 310.397 2.730 0 1 DFAF N=C1N[C@@H]2CC[C@H](NC(=O)c3cccc(Cl)c3)C[C@H]2CS1 473135725 TUSBLKXHGGIFCU-WCFLWFBJSA-N 323.849 2.878 0 1 DFAF COc1ccc2nc(-c3cn4nc(OC)sc4n3)oc2c1 653682406 YKFQQQJJZVUKPA-UHFFFAOYSA-N 302.315 2.616 0 1 DFAF CSc1nn2cc(-c3nc4ccc(N)cc4o3)nc2s1 653760594 FJBWZAPLJOHOEQ-UHFFFAOYSA-N 303.372 2.903 0 1 DFAF COC(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895814 ZYLWZNJGNPNZQN-UHFFFAOYSA-N 314.385 2.934 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CC1COC1 587617819 QZUCBIPKPZMWJI-HZPDHXFCSA-N 312.321 2.759 0 1 DFAF CC(=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815505 NDSBSBAFZQIDNO-WPPNPWJKSA-N 300.171 2.927 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCCO1 587614025 BGKOAKHSZZKWKL-VKJFTORMSA-N 312.321 2.901 0 1 DFAF CCOC(=O)[C@H](CC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443416 VDTKGJLHTMDIEF-VEVIJQCQSA-N 318.369 2.791 0 1 DFAF COc1cc2c(cc1CC/C=C/C(=O)N1CCCCC1)OCO2 6017765 AZNMXIXFMAWPME-XBXARRHUSA-N 317.385 2.925 0 1 DFAF COc1cc(CCc2cc(OC)c(OC)cc2O)ccc1O 1772612398 SIHDZPKTTUFRHE-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF c1nc(NCc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3 12360765 FKQAXLINOJNNLE-UHFFFAOYSA-N 323.308 2.699 0 1 DFAF COc1ccc([C@H]2OC(=O)c3c2cc2c(c3OC)OCO2)cc1 13309234 YGQRBIAAYNSDPC-CQSZACIVSA-N 314.293 2.692 0 1 DFAF biogenic C/C=C(\C)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 13397349 GPJALRVYVIPYKC-DYTZXZOESA-N 300.402 2.679 0 1 DFAF CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1 13738267 KXDIYSZQVVAYOA-OAHLLOKOSA-N 310.463 2.526 0 1 DFAF C[C@@H](NC(=O)C[C@](C)(O)CCO)c1cccc2ccccc12 2356411417 ORMXABYRHUTFFE-FZKQIMNGSA-N 301.386 2.541 0 1 DFAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC1 2356303525 XLTAJTCFMXOAAQ-SECBINFHSA-N 306.749 2.894 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 64539034 FYCNVEYUQQYGBN-BARDWOONSA-N 317.385 2.801 0 1 DFAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CC[C@@H]12 26387507 YHFQMWFGXWPJJT-CGFZMVONSA-N 303.446 2.987 0 1 DFAF FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12 28762941 BLPNNGLJLMTUHN-UHFFFAOYSA-N 320.318 2.916 0 1 DFAF Oc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)c(O)c1 28712186 ZPXVWGPPMJPIGF-UHFFFAOYSA-N 302.311 2.695 0 1 DFAF Cc1cccc(O[C@@H]2COCCN(Cc3ccc(F)cc3)C2)n1 2356571154 KJPUPXVBYIYEPM-KRWDZBQOSA-N 316.376 2.809 0 1 DFAF CNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 28395642 SYEDBQQYWDGLOO-UHFFFAOYSA-N 314.410 2.640 0 1 DFAF CS(=O)(=O)c1ccc2nn(-c3ccc4ccccc4c3)nc2c1 72176388 SPUKPQOQSXXMBQ-UHFFFAOYSA-N 323.377 2.977 0 1 DFAF COc1cc(O)c(-c2coc3cc(O)ccc3c2=O)cc1O 49032968 MPBPGCHGTKVWMR-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF CCO[C@@]1(c2ccccc2OC)SC=C(C)n2c1noc2=O 653888047 OVFFBAQMHHHKFL-HNNXBMFYSA-N 320.370 2.648 0 1 DFAF C[C@H](O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587827040 MWQACDTVGJMBCW-BFHDXFOESA-N 302.187 2.718 0 1 DFAF Nc1ncnc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c12 587087517 KOMJZDLGBQMMKG-UHFFFAOYSA-N 323.747 2.713 0 1 DFAF COC(=O)c1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587397640 YNSJMKYBGDVABV-KRWDZBQOSA-N 314.341 2.573 0 1 DFAF COc1ccc2c(c1)C[C@H](c1nc3cccc(C(N)=O)c3[nH]1)CC2 587945652 HDBUTOZLZYXDTF-GFCCVEGCSA-N 321.380 2.943 0 1 DFAF N=c1[nH]c2nc([C@@H]3C[C@]34CCc3ccccc34)nc-2c(Cl)[nH]1 586887969 VPUFMDHXKWLVJK-QFYYESIMSA-N 311.776 2.742 0 1 DFAF C[C@H](c1nc2ccc(C(=O)N(C)C)cc2[nH]1)n1cc(Cl)cn1 587080429 VEIAYZCNPHVZHA-SECBINFHSA-N 317.780 2.724 0 1 DFAF O=C(O)c1cccnc1SCc1nc2cncc(Cl)c2[nH]1 586967473 YVEWNJSCKQATPK-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](C(C)(C)C(=O)OC)CC2=O 587483458 WZGJFORAQYWCTE-CQSZACIVSA-N 306.358 2.878 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc4nc(O)[nH]c4cc3[nH]1)C2 586884405 HTNUXOCZNBJQGH-GUBZILKMSA-N 308.341 2.784 0 1 DFAF O=CN1c2c(O)cccc2[C@]23CCN4CC=CC5(CCC12CC5)[C@@H]43 13373738 HFJOOCCBBBHZDB-OAHAVBBTSA-N 322.408 2.563 0 1 DFAF biogenic Cc1ccccc1-n1nc(C(=O)CCc2ccccc2)c(=N)[nH]1 1857752699 WHGQHGAMAPKFGF-UHFFFAOYSA-N 306.369 2.804 0 1 DFAF COc1ccc(Cn2nc3c(c2C)N=C[C@@H]2CCCN2C3=O)cc1 27435390 NHFCMMBFJMHZBA-AWEZNQCLSA-N 324.384 2.569 0 1 DFAF CC(C)(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 100081524 PISFELLVHSVOPU-UHFFFAOYSA-N 307.353 2.768 0 1 DFAF O[C@H]1CC[C@@H](Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 101428687 XXMRNPKRZRAGHO-HAQNSBGRSA-N 309.373 2.735 0 1 DFAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)cc3)o2)cc1 27646089 PQMRTHBIHQTMLW-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF Cc1c(Cc2c(F)cccc2F)nc(N2CCCC2)[nH]c1=O 28866207 IFEPBHFKJIXJRP-UHFFFAOYSA-N 305.328 2.548 0 1 DFAF C[C@@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)[C@H](O)C[C@H]1CC[C@@H](O)C[C@]31C 2356660060 DAQGWKMOJQCPRA-OMJJDLASSA-N 306.446 2.930 0 1 DFAF C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 34319142 CRRIXCGMTAQVGA-NOLJZWGESA-N 305.809 2.951 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C 36271129 VFCHNFWPAVMKTN-LTIDMASMSA-N 302.418 2.581 0 1 DFAF CCCCCCC(=O)Nc1ccc([C@H](O)P(=O)(O)O)cc1 72106094 AYZRNPULEYYZGQ-CQSZACIVSA-N 315.306 2.764 0 1 DFAF Cc1ccccc1-c1nc(C(=O)OC[C@@H]2CCCN2C)co1 82075046 RFWAFBIUKJCYKS-ZDUSSCGKSA-N 300.358 2.901 0 1 DFAF COc1ccccc1[C@H]1C[C@H](CN2CCCCC2)C(=O)N1C 96248440 YPESDYBKONJEGI-GDBMZVCRSA-N 302.418 2.701 0 1 DFAF Cc1ccccc1N1CCN(Cc2ccccc2F)C(=O)C1=O 95566122 KCMAUKSGJQAJKJ-UHFFFAOYSA-N 312.344 2.510 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CN(C)C)N1 587741143 LYCINZKKJDNTGZ-OTYXRUKQSA-N 315.230 2.899 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cccn4nccc14)[C@@H](C2)C3=O 587436139 MIRMQCNLQASMSB-SCLBCKFNSA-N 306.321 2.832 0 1 DFAF COc1cc2c3c(c1)O[C@@](Cc1ccccc1)([C@@H](C)O)[C@@H](C2)C3=O 587451231 QOXCADHXKGQOHQ-QROBEVECSA-N 324.376 2.805 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CN(C)C(=O)OC(C)(C)C)O2 587386256 HWJBCKQQOYMQPT-LLVKDONJSA-N 320.389 2.778 0 1 DFAF Cc1cc(C)c([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)[nH]1 962905016 YDABRRMRPZTGQQ-WMLDXEAASA-N 302.349 2.633 0 1 DFAF COc1ccc(/C=C/C(=O)n2nnnc2-c2ccccc2)cc1 200057156 JOKXTJLZYMJWJF-FMIVXFBMSA-N 306.325 2.702 0 1 DFAF O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc(Cl)c1 14946043 STWYGLPNRVNBTD-UHFFFAOYSA-N 324.767 2.770 0 1 DFAF C[C@@]1(C(=O)O)C=C2CC[C@H]3[C@@](C)(C[C@H](O)C[C@@]3(C)CO)[C@@H]2CC1 1857583161 QCXVGHMPEJDENF-WGBOWRHLSA-N 322.445 2.983 0 1 DFAF O=c1ccc2c(O)c(-c3cc4ccc(O)cc4oc3=O)ccc2o1 13482042 HHZRJMQHKXTFLH-UHFFFAOYSA-N 322.272 2.978 0 1 DFAF biogenic CCOc1ccc2nc([S@@](=O)Cc3ccccc3N)[nH]c2c1 28229406 NXFRNOKEWVGKEI-JOCHJYFZSA-N 315.398 2.852 0 1 DFAF CCOC(=O)Cn1ccc2c(NCc3ccccc3)nc(C)nc21 45187948 HFHVHTFOLJYEPW-UHFFFAOYSA-N 324.384 2.915 0 1 DFAF c1ccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1 45349482 LIYFZZZVGPYDSR-UHFFFAOYSA-N 321.384 2.710 0 1 DFAF CC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 60027293 XSQDFRPRMRYUHM-CXAGYDPISA-N 309.413 2.562 0 1 DFAF in-vitro Cc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1 66066354 MHRRALTXJDWHCP-UHFFFAOYSA-N 307.357 2.785 0 1 DFAF CC(=O)Nc1cccc(Oc2cc(N3CC=CCC3)ncn2)c1 82067828 GUTQOJFODZKOQJ-UHFFFAOYSA-N 310.357 2.994 0 1 DFAF CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1N 100888161 VKJSXNLEPGNTHJ-UHFFFAOYSA-N 316.748 2.833 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4cccc(Cl)c43)[C@@H]12 101678783 CPDHISTXKSJSLT-ARLBYUKCSA-N 309.752 2.820 0 1 DFAF O=C(O)c1c(/C=C2/c3ccccc3C[C@H]2O)ccc2c1OCO2 103562764 SLQGUUWKGRSNCG-SVSAJMPUSA-N 310.305 2.571 0 1 DFAF in-vitro O=C1OC[C@H](Cc2ccccc2)N1c1ccnc(NC2CC2)n1 142104147 NVPYDZPXIRTNSW-AWEZNQCLSA-N 310.357 2.619 0 1 DFAF CN1C(=O)[C@@H](c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C 208563545 BIHSKGYQWXRSGG-MRXNPFEDSA-N 323.371 2.740 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCCCc1ccccc1 254086047 DHQYUPWRESNGBC-PPWCUHDFSA-N 307.437 2.770 0 1 DFAF Oc1cccc(CCCCc2nc3c(O)nc(S)nc3[nH]2)c1 586896759 XHBVQDFYQRIDDM-UHFFFAOYSA-N 316.386 2.618 0 1 DFAF CCn1cc(Br)c(Cc2nc3c(C)nccc3[nH]2)n1 586999966 GYOBITPOBFKZIX-UHFFFAOYSA-N 320.194 2.836 0 1 DFAF COC(=O)c1cc(Cl)c2[nH]c(CCOCC3CC3)nc2c1 587785180 YDXXLMTYPSCPNV-UHFFFAOYSA-N 308.765 2.972 0 1 DFAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc(C=O)o1 963054506 HLPXDHAFRUVNFG-SFHVURJKSA-N 308.337 2.884 0 1 DFAF COc1ccc([C@H]2NCCc3cnc4c(OC)cccc4c32)nc1 963054614 IMDMLAHZBIBAAT-LJQANCHMSA-N 321.380 2.882 0 1 DFAF O=c1c(Cc2ccccc2)c[nH]c2c(-c3cccnc3)cnn12 1772605171 ZZJXZTHAXMXXSZ-UHFFFAOYSA-N 302.337 2.675 0 1 DFAF CC[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccco1 427203 WYOOKLSNXMLIEY-LRDDRELGSA-N 312.369 2.891 0 1 DFAF O=C(O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 1860296 YDXHXRJBDDRQCU-UHFFFAOYSA-N 323.308 2.699 0 1 DFAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCO 4212781 FVYAKOYSEBOKLZ-IRXDYDNUSA-N 318.417 2.809 0 1 DFAF CCCn1c(C)nc2c(NCCN3CCCCC3)nc(C)nc21 7991879 OOVODHKZMBQUTG-UHFFFAOYSA-N 316.453 2.751 0 1 DFAF Cc1ccc([C@H]2OC[C@H](NC(=O)Cc3ccccc3)CO2)cc1 101101024 HNRSFBQFDNQHAF-IZAXUBKRSA-N 311.381 2.768 0 1 DFAF CCc1cc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)nc(N)n1 116641670 IVPOFDCEHKLJIL-UHFFFAOYSA-N 305.345 2.555 0 1 DFAF in-vitro COC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3[nH]2)cc1 27526784 JXIGIOAIZLJRQR-UHFFFAOYSA-N 324.336 2.590 0 1 DFAF CCCCCN1C(=O)c2ccc(OCCCC(=O)O)cc2C1=O 29474320 PTSDNZMEDSJNHR-UHFFFAOYSA-N 319.357 2.716 0 1 DFAF CCOC(=O)[C@@]1(c2ccc(O)cc2)CCCN(CC2CC2)C1 26280390 OUQNDBRUYCFAMM-SFHVURJKSA-N 303.402 2.699 0 1 DFAF N[C@H](C/C=C(\c1cccnc1)c1ccc(F)cc1F)C(=O)O 28770280 PXVJIHAGSDTPSO-FDYAIDJWSA-N 304.296 2.594 0 1 DFAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc3ccccc3c2)C1 61903559 XKWUZZPMWQEDKH-LJQANCHMSA-N 310.397 2.828 0 3 DFAF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13OC(=O)[C@@](C)(CC[C@@H]12)[C@H]3O 2356539642 VGAGKLJOUJNKQU-KCWYIBEASA-N 322.445 2.656 0 1 DFAF COc1cccc(/C=C/[C@H]2O[C@H](OC)[C@@H]3OC(C)(C)O[C@H]23)c1 29124856 OTZAURPIAFIGIT-MQKINNMXSA-N 306.358 2.600 0 1 DFAF CC[C@]12CC=CN3C(=O)C=C(c4ccccc4NC(=O)CC1)[C@@]32O 213565667 FEJHJZLLIABPMH-OALUTQOASA-N 324.380 2.647 0 1 DFAF C[C@H](NC1=NC(=O)[C@@](C)(C2(O)CCC2)S1)c1ccc(F)cc1 40392294 ITBTWAJBZMDXOD-BONVTDFDSA-N 322.405 2.779 0 1 DFAF CC(=O)N[C@H](Cc1nc2cccc(O)c2[nH]1)c1ccc(C)cc1 587216701 KCXDIPAOKSLFQD-OAHLLOKOSA-N 309.369 2.997 0 1 DFAF O=S(=O)(/C=C\c1nc2cc3cn[nH]c3cc2[nH]1)c1ccccc1 586924668 SVNVVAJNCLLTDW-SREVYHEPSA-N 324.365 2.884 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cncnc1 587587878 QIJZNUUKRUGKDB-MAUKXSAKSA-N 320.304 2.885 0 1 DFAF COC(=O)c1cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2cn1 586880376 PWNRGRUWBJLJSN-VOTSOKGWSA-N 323.308 2.613 0 1 DFAF O=C1CC(=O)c2c(c3ccccc3n(C3CCCCC3)c2=O)O1 957741127 IDUBHCJIEGUNAO-UHFFFAOYSA-N 311.337 2.999 0 1 DFAF COC(=O)[C@@]1(c2cccs2)NCCc2ccc(F)c(C)c21 962142048 DSMVFTNTWIQRTN-INIZCTEOSA-N 305.374 2.758 0 1 DFAF O=C(O)c1cnc(-c2ccccc2OCc2ccccc2)[nH]c1=O 169334196 KTJXOEVTXGPIHE-UHFFFAOYSA-N 322.320 2.714 0 1 DFAF C[C@H](c1ccccc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1 148192357 LWJWOABVATUQOC-LLVKDONJSA-N 309.325 2.823 0 1 DFAF CC(C)(C)C(=O)Oc1ccc2sc(S(N)(=O)=O)cc2c1 13475423 SWWNBZDTOZWWAB-UHFFFAOYSA-N 313.400 2.500 0 1 DFAF Cc1[nH]c2ccccc2c1CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18189009 FGBXCVAUZMVXQU-GGNLRSJOSA-N 320.392 2.826 0 1 DFAF c1ccc(Cc2ccc(OCCN3C[C@@H]4C[C@@H]3CN4)cc2)cc1 100845744 REUJCDWOSJZIMX-RBUKOAKNSA-N 308.425 2.702 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@H](Cc2ccccc2)N1 28867497 QTUPYWTZTWQBSD-JKSUJKDBSA-N 321.380 2.534 0 1 DFAF CCC(=O)Nc1ccc(OC[C@@H](O)[C@@H](C)NC(C)(C)C)cc1 28769623 QNPQGSUIPBQCCG-IUODEOHRSA-N 308.422 2.551 0 1 DFAF Cc1c[nH]c(-c2ccc(OC[C@H](O)CNC(C)(C)C)cc2)n1 28093097 QCOHQEFWHYJLRH-CQSZACIVSA-N 303.406 2.513 0 1 DFAF COc1cc2c(cc1O)CCN1CC=C3CC[C@H](OC)C[C@@]321 2356551808 TUTRXAPJZDEZAM-KBXCAEBGSA-N 301.386 2.593 0 1 DFAF C[C@@]1(C(F)(F)F)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O 28823992 ZNKDCFOGYMXTMF-FHZIFQAMSA-N 316.323 2.635 0 1 DFAF COc1c(C)c2c(c(O)c1CCCCCCC(=O)O)C(=O)OC2 27901029 HORSPWACBNPFML-UHFFFAOYSA-N 322.357 2.957 0 1 DFAF COc1ccc([C@](C)(O)c2nc(-c3cncnc3)cs2)cc1 61908698 AQPFRYBYTZJHLL-INIZCTEOSA-N 313.382 2.865 0 3 DFAF Cc1ccccc1C1=NO[C@@H]2CN(C(=O)c3ccsc3)C[C@H]12 74377594 JSEUTQKGWLXZHH-LSDHHAIUSA-N 312.394 2.932 0 3 DFAF CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1 36270527 WJKVURGGNRPOQA-LBPRGKRZSA-N 310.319 2.857 0 1 DFAF O=NN1[C@@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 71296382 NQYAWVYAHULNLU-SYMSYNOKSA-N 319.320 2.585 0 1 DFAF CO[C@@H](C)CC[C@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243224 PFKQKHCNLSGLJA-SCLBCKFNSA-N 302.418 2.948 0 1 DFAF COc1c(O)cc2c3c1-c1c(ccc4c1OCO4)C[C@H]3NCC2 85994930 PIOSARLJKPHTOB-LLVKDONJSA-N 311.337 2.539 0 1 DFAF C/C=C1\CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 256358173 AGZMFTKKLPHOMT-DXNQMGIISA-N 322.408 2.831 0 1 DFAF CCOC(=O)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587799919 VANKAKNSTHVZGF-JVXZTZIISA-N 316.170 2.727 0 1 DFAF OCCCCCCCCCCCc1nc2c(O)nc(O)nc2[nH]1 586894733 SDYFUCMYHSSBPU-UHFFFAOYSA-N 322.409 2.810 0 1 DFAF N=c1[nH]cc2nc(-c3ccccc3-c3ccc(O)cc3)nc-2[nH]1 586899398 VOGPACJVPZVVRW-UHFFFAOYSA-N 303.325 2.757 0 1 DFAF COc1cc2c3c(c1)O[C@@](CN)(c1ccc(C)cc1)[C@@H](C2)C3=O 587432846 NFEKIRZNLADVKC-KXBFYZLASA-N 309.365 2.605 0 1 DFAF CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1 587435001 CFSOMSDQVPJZLN-ACJLOTCBSA-N 311.337 2.978 0 1 DFAF CC(=O)O[C@@H]1CC2=C(CC(N3CCCCC3)C2)C[C@H]1OC(C)=O 169328620 YWUMLXFLXDLBDH-QZTJIDSGSA-N 321.417 2.589 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cncc(Br)c1)NCC2 963339746 BJBNDCIMQSDTIN-AWEZNQCLSA-N 305.175 2.785 0 1 DFAF COc1ccccc1OCCNC[C@@H]1COC2(CCCCC2)O1 1772603794 SCQOKSSITLYTJW-OAHLLOKOSA-N 321.417 2.739 0 1 DFAF COc1cc(OC)c([C@H]2NCC[C@]3(O)CCCC[C@H]23)cc1OC 5729754 SDRFMWNQZYYVQM-FSPWUOQZSA-N 321.417 2.668 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1 169351907 XHSWNAWNVXTEEN-BJJXKVORSA-N 313.353 2.583 0 1 DFAF O=C(NCCc1ccncc1)c1nccc(-c2ccccc2)n1 1857576608 SZSYZLLIBAZPKZ-UHFFFAOYSA-N 304.353 2.511 0 1 DFAF C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)OC[C@H](O)CO 27654246 TUDARVHBBDCAHK-GPZRYRNASA-N 312.365 2.653 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356428623 RPSMMZVJXWXNQX-BMQRDUIESA-N 306.446 2.930 0 1 DFAF Cc1cccc(NC(=O)NC2=NC(=O)[C@H](c3ccccc3)N2C)c1 49780029 SQOAMFJWMWCWLP-HNNXBMFYSA-N 322.368 2.686 0 1 DFAF CCCC[C@@H](O)C=C(C)C=CC=CC(=O)N1CCC[C@H]1CO 2356685751 DBHVIZGJTLWNTC-DLBZAZTESA-N 307.434 2.580 0 1 DFAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)[C@@H](C)c1cc(=O)cc(OC)o1 2356688841 OEFBQQFPQKKRJV-ONUSSAAZSA-N 322.401 2.632 0 1 DFAF Cc1cc(O)ccc1NC(=O)c1cc(NC(C)(C)C)ncn1 49032674 BIGFIHWLLJWDAA-UHFFFAOYSA-N 300.362 2.953 0 1 DFAF COCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1 82157993 IGBJSAIKLQCVLZ-UHFFFAOYSA-N 316.353 2.901 0 1 DFAF CC(=O)O[C@@H]1C/C(C(=O)O)=C/CC[C@](C)(O)/C=C/C(C)(C)C1 238740412 VKGWZSVUBOPCEY-VNMATJPVSA-N 310.390 2.837 0 1 DFAF CCc1ncc(C(=O)N2CCCN(C3CCCCC3)CC2)cn1 95359829 CUGKSULQBWWQNY-UHFFFAOYSA-N 316.449 2.520 0 1 DFAF c1ccc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@@H]3C2)cc1 96082363 OFWUCLJYNJLBEK-UYAOXDASSA-N 323.440 2.809 0 1 DFAF O=C1CSC[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)N1 587044570 ZBUNKZBOLZFVEW-VIFPVBQESA-N 302.186 2.774 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccccc1C(=O)O)[C@@H](C2)C3=O 587449944 KONCPIKEWDIULK-SUMWQHHRSA-N 310.305 2.882 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(CO)cc2[nH]1 587069996 ODOWVXDETYFXHN-CYBMUJFWSA-N 315.804 2.994 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(C)ncc31)O2 587394608 IVYJQPLRWPXDKJ-SFHVURJKSA-N 309.369 2.873 0 1 DFAF COC(=O)c1ccc(Oc2ccc3nc(CCO)[nH]c3c2)cc1 586894873 XDOCAUCRUASFRN-UHFFFAOYSA-N 312.325 2.677 0 1 DFAF OC1(c2nc3nc(Cl)c[nH]c-3n2)CCC(C(F)(F)F)CC1 587127089 RLUWGXDNKYSXQX-UHFFFAOYSA-N 320.702 2.898 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccnn1 587587565 OLJQTDDAKHEBQQ-QAPCUYQASA-N 320.304 2.885 0 1 DFAF O=C(/C=C\c1nc2cc(F)cnc2[nH]1)Nc1ccc(F)cc1 587167358 RGSIBLQHNMWOGL-WAYWQWQTSA-N 300.268 2.888 0 1 DFAF Cc1ccnc2c1CCN[C@H]2c1ccc(Br)c(N)c1 963066215 FWOUDQYTVQYJKX-AWEZNQCLSA-N 318.218 2.970 0 1 DFAF OCc1ccc(CN2CCC[C@@H](Nc3ccc(F)cc3)C2)o1 12003396 ZEYNICWQHYWFTP-OAHLLOKOSA-N 304.365 2.988 0 1 DFAF CCCCN=c1[nH]c(=N)[nH]c2cccc(OCc3cccnc3)c12 1857761912 VLUBTOWPSSUPGL-UHFFFAOYSA-N 323.400 2.650 0 1 DFAF CCC(C)(C)NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101506250 SLDMIGSIUMMIOY-JQWIXIFHSA-N 300.324 2.822 0 1 DFAF COCCNCc1cccn1-c1sc(C)c(C)c1C(=O)O 21935421 DUZSFRVMVHZJDO-UHFFFAOYSA-N 308.403 2.590 0 1 DFAF COc1ccc([C@H](CNC(=O)c2ccccc2)OC(C)=O)cc1 5166287 UARXESBXWOAPAK-KRWDZBQOSA-N 313.353 2.729 0 1 DFAF biogenic CN(C)C(=O)Oc1cccc([C@@H](O)CNc2ccccc2)c1 1911578496 GYWOOPZVNFQDNU-INIZCTEOSA-N 300.358 2.893 0 1 DFAF CC(C)NC(=O)C[C@@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373939 YGOXVNNMFXXMMU-HNNXBMFYSA-N 309.797 2.595 0 3 DFAF C[C@@H]1Sc2sccc2-c2nc(-n3cnn(C)c3=O)sc21 73156236 WFUJAJPHUHSQTE-LURJTMIESA-N 322.440 2.923 0 1 DFAF C[C@H](N)c1nc(O)c2oc3ccc(Br)cc3c2n1 84669850 LGRJHSGKEBRDHI-YFKPBYRVSA-N 308.135 2.864 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)[C@@H]3O 257545539 SSTASBUCOHAYRJ-LFJXIVIGSA-N 318.457 2.787 0 1 DFAF endogenous,in-man COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cncnc1 587868693 OTCWAJVWOQATMY-UHFFFAOYSA-N 321.262 2.752 0 1 DFAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(F)cnc2[nH]1 587175466 SMSRVDLCQZUVFB-LBPRGKRZSA-N 313.311 2.960 0 1 DFAF Nc1ccc(Cc2nc3cccc(OC(F)(F)F)c3[nH]2)cn1 587253467 AWJMYWLWVDXQHP-UHFFFAOYSA-N 308.263 3.030 0 1 DFAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(Cl)ncnc2[nH]1 587052529 DQGXEWVSNBZAMP-MRVPVSSYSA-N 324.171 2.608 0 1 DFAF COc1cc(O)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587440123 AKFMGNMELDCYBF-KDOFPFPSSA-N 312.321 2.898 0 1 DFAF CN[C@H](c1cccnc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587221777 IFXPZRPOMRFEMP-SNVBAGLBSA-N 308.172 2.969 0 1 DFAF COC(=O)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2n1 587108421 MHQSIRFDBNJJAM-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ncnn1CC)CC2=O 587482353 ZRIXHGXLBAAHOU-CQSZACIVSA-N 301.346 2.663 0 1 DFAF Cc1[nH]nc2c1[C@@]1(CC(C)(C)C2)NCCc2nc3ccccn3c21 962984596 NDSBQWWCNFSEDU-LJQANCHMSA-N 321.428 2.728 0 1 DFAF COc1ccc2[nH]cc3c(=O)n(-c4ccc(F)cc4)nc-3c2c1 141675390 ADSVKAAUQVLJMX-UHFFFAOYSA-N 309.300 2.966 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 13740274 KWHGMPGPUYLMAE-JJXSEGSLSA-N 322.836 2.926 0 1 DFAF CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 13740742 PNTYAMMBWDFQRG-UHFFFAOYSA-N 317.437 2.831 0 1 DFAF CN(C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 5002591 UQCWWDSDYUFGML-OPQOLIRYSA-N 321.376 2.683 0 1 DFAF CNc1ccc(/C=C/c2ccc(OCC(CO)CO)cc2)cc1 13673449 YUFJTFWICASDKA-NSCUHMNNSA-N 313.397 2.878 0 1 DFAF Cc1ccc([C@H]2C[C@@H]3C=C[C@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 26839261 IHNCWQSEFKFQIZ-JJTUDDRGSA-N 315.413 2.933 0 1 DFAF COc1ccc2cc(-c3ccccc3)c(N3CCNCC3)nc2n1 32063624 FBNPKPCDLAQFSH-UHFFFAOYSA-N 320.396 2.715 0 1 DFAF COC[C@H](C)C[C@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243219 SZNKWUZRWDXZNK-FZKQIMNGSA-N 302.418 2.805 0 1 DFAF CCN(CC)CC(CN(CC)CC)NCc1ccc(OC)cc1 66078340 QPXMYWRKKKEPFJ-UHFFFAOYSA-N 321.509 2.837 0 1 DFAF FC(F)(F)c1cccc(Cc2ncc3c(n2)CCNCC3)c1 71341249 VSAKTLIDVOIELQ-UHFFFAOYSA-N 307.319 2.774 0 1 DFAF COc1ccccc1Oc1cc(NC[C@H]2CCCO2)ncn1 82067801 VILXHMKYQFYTBJ-GFCCVEGCSA-N 301.346 2.868 0 1 DFAF CCCCCCc1cn(-c2cc3nnnn3c3ccccc23)nn1 84602739 VWLYEINPUYKCHR-UHFFFAOYSA-N 321.388 2.981 0 1 DFAF CC1(C)CC(=O)N(c2ncc(C#Cc3cccc(F)c3)cn2)C1 144836455 IVFOBHCPKAEMSH-UHFFFAOYSA-N 309.344 2.778 0 1 DFAF COc1cc(C(N)=O)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144912972 JYCMTGJJJXPRHA-HNNXBMFYSA-N 323.270 2.573 0 1 DFAF O=C(C1CCC1)N1CCC(=O)N(C2CC2)Cc2cc(F)ccc21 299852522 UBMDRJAQRLBECQ-UHFFFAOYSA-N 316.376 2.854 0 1 DFAF Oc1c(F)cc(F)cc1-c1nc2c(S)nc(S)nc2[nH]1 587133843 CXUWWSSEZPOQEW-UHFFFAOYSA-N 312.326 2.581 0 1 DFAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1 587190766 QUXYDVDERZNQTM-UHFFFAOYSA-N 315.354 2.900 0 1 DFAF COC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598344 XNIJLWXSKYNHJB-RHSMWYFYSA-N 300.310 2.759 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2ccc(Br)nc2[nH]1 587956052 RTJJFRVUTPJWLI-UHFFFAOYSA-N 312.167 2.764 0 1 DFAF Nc1ncc(C(F)(F)F)cc1[C@@H]1NCCc2ccc(O)cc21 963327856 APBCYQLPMJFVHB-CYBMUJFWSA-N 309.291 2.623 0 1 DFAF Cc1nnc2c(Nc3cccc(CN)c3)nc3ccccc3n12 1772637964 GRWUNBDNZJOIRQ-UHFFFAOYSA-N 304.357 2.788 0 1 DFAF Cn1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(O)n1 1857539764 KOARYAMSCZDPBF-UHFFFAOYSA-N 321.380 2.688 0 1 DFAF NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)n1 1857585325 NVCDBVFQEOUQBB-UHFFFAOYSA-N 320.352 2.980 0 1 DFAF C[C@H]1C[C@@H](C)[C@H](CC(=O)c2ccc(N)cc2)O[C@H]1[C@H](C)C(=O)O 2356452100 DUCJBKUWKFIECZ-QTLOGOPTSA-N 319.401 2.992 0 1 DFAF C[C@H](NC(=O)C[C@@H]1Nc2ccccc2NC1=O)c1ccccc1 3057939 BBXMKLXKJDMVCH-LRDDRELGSA-N 309.369 2.687 0 3 DFAF COC(=O)/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O 28862663 FZIIEFIOKMHHJM-ZHACJKMWSA-N 307.305 2.673 0 1 DFAF CC1=Nc2ncnn2[C@H](c2cccc(O)c2)/C1=C(\O)OC(C)C 103542866 OJIOYFZRGUFPAV-SXWSKBOKSA-N 314.345 2.874 0 1 DFAF Cn1cc(C(=O)NC(=S)Nc2ccc(C(C)(C)C)cc2)cn1 103170735 QXIJLSKOKSNKHM-UHFFFAOYSA-N 316.430 2.844 0 1 DFAF CN(C(=O)COc1cc(C(F)(F)F)no1)c1ccccc1 103191632 ZTDXFAHMKUJDGU-UHFFFAOYSA-N 300.236 2.735 0 1 DFAF COc1cc(F)ccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100807515 XRXLRNYUHCEXTM-CHWSQXEVSA-N 307.369 2.581 0 1 DFAF O=S(=O)(Nc1ccc2cccnc2c1O)c1cccs1 66103266 MFMOJGSREDPDOD-UHFFFAOYSA-N 306.368 2.803 0 1 DFAF C[C@@]1(c2cccc(NC(=O)C3CCCCC3)c2)COCC(N)=N1 117498722 PDHHJYGLWOXDCA-SFHVURJKSA-N 315.417 2.808 0 1 DFAF CCCN1CCO[C@H](c2cc(O)ccc2Br)C1 28957448 PNODKXMTGRNCSV-ZDUSSCGKSA-N 300.196 2.938 0 1 DFAF Cc1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)nc1 145268913 ROLYQILMGFXZHD-UHFFFAOYSA-N 310.361 2.543 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(Cn1cnc(C)c1C)[C@@H](C2)C3=O 587431339 OCMFQJWPGRGFJX-KBXCAEBGSA-N 312.369 2.715 0 1 DFAF N[C@@H](N=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587041449 ZAODGQRMFNEORS-ZDUSSCGKSA-N 312.358 2.587 0 1 DFAF Oc1nc(O)c2cc([C@@H]3CCOC3)c(-c3ccccc3)nc2n1 587563628 UPTPWGZMUPURCM-LLVKDONJSA-N 309.325 2.607 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@H](C)O)O2 587412708 KEIFCDGQYIIHCI-MGPLVRAMSA-N 303.383 2.880 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(F)cc(Cl)c1C3 587370027 SPPHRDBHHZIDMT-UHFFFAOYSA-N 303.680 2.800 0 1 DFAF CO/C(=C/N(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508784 BSMNXQLDLLHHRK-KTZOAPACSA-N 301.386 2.949 0 1 DFAF FC(F)(F)c1nc(Cl)[nH]c2nc(CCOCC3CC3)nc1-2 587784920 WDRHLJJQVBIDRY-UHFFFAOYSA-N 320.702 2.946 0 1 DFAF Cc1cc2c(cc1F)[C@]1(CCCC[C@@H]1[C@@H]1COCCN1)NCC2 962370705 DKBRJVBGSWEUOY-AYOQOUSVSA-N 318.436 2.654 0 1 DFAF CCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32 1772601442 KKJPOYFRBKGTJF-FXUDXRNXSA-N 321.465 2.843 0 1 DFAF CCCCO[C@@H]1CC[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N21 5821520 FDSPBNWXVRMSHO-MEDUHNTESA-N 318.373 2.864 0 1 DFAF Cc1ccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)cc1 12478274 SENXIRPSRRJQGJ-INIZCTEOSA-N 311.447 2.572 0 3 DFAF COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12 13681090 JTBHFVSMJCSNFC-HZMBPMFUSA-N 324.808 2.572 0 1 DFAF NNCCc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 169700534 QXVLHKVUKPFJAL-UHFFFAOYSA-N 322.412 2.745 0 1 DFAF N=c1ncc2cc(NC(=O)c3cc(F)cc(F)c3)ccc2[nH]1 1857579467 PTWYPZRDKGVTJN-UHFFFAOYSA-N 300.268 2.573 0 1 DFAF Cc1noc(C)c1-c1nc(O)c2c3c(sc2n1)CN(C)CC3 1857594595 UVMZHKDIDWRYKO-UHFFFAOYSA-N 316.386 2.657 0 1 DFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N(C)C 4054171 XGZCCCMIAWQQEO-WMZOPIPTSA-N 324.380 2.875 0 1 DFAF CNc1nc2ccc(C(=O)c3ccccc3)cc2n2cnnc12 6901637 ZTPBEGQJAOFUAV-UHFFFAOYSA-N 303.325 2.550 0 1 DFAF CCOc1nc(C(F)(F)F)c(C[S@](C)(=O)=NC#N)s1 103215625 XEESKBKUMNXYNW-IBGZPJMESA-N 313.326 2.639 0 1 DFAF CO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1cccs1 104092469 FZIHICIQQQCRQA-PGEKAQRJSA-N 319.342 2.603 0 1 DFAF COc1ccccc1-c1cc2nc(-c3ccco3)nn2c(N)n1 28108450 BLFOGUJARWOELP-UHFFFAOYSA-N 307.313 2.642 0 1 DFAF Cc1c([C@@H](C)OC(=O)Nc2cccnc2)sc2ncnn12 66058853 ZWCFEPUPFPLOML-SECBINFHSA-N 303.347 2.804 0 1 DFAF Cc1ccc(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)cc1 40973838 DDSZWZLUPIJTNH-DHDCSXOGSA-N 302.337 2.789 0 1 DFAF Cc1n[nH]c(C(=O)O)c1Cc1ccc(OC(F)(F)F)cc1 95555899 GSNMHPMOLHTGPQ-UHFFFAOYSA-N 300.236 2.906 0 1 DFAF CC(=O)OCc1ccc(C(C)C)c(OC(C)=O)c1OC(C)=O 238753960 PVGMLUBHHXKXMT-UHFFFAOYSA-N 308.330 2.724 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(N)=S)N1 587842497 FTMSJHUVGUXQLN-SREIQFSDSA-N 317.227 2.624 0 1 DFAF COc1cc2c3c(c1)O[C@](c1c[nH]ccc1=N)(C1CC1)[C@@H](C2)C3=O 587433648 SREWSTIJEZMVHC-ORAYPTAESA-N 322.364 2.556 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3cc(F)cnc3[nH]2)cc1 587934304 BXXIWGQISSEVLW-LKFCYVNXSA-N 301.321 2.943 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cn4cccc(F)c4n1)[C@@H](C2)C3=O 587430115 YEIZVJJLPWLXKR-APPDUMDISA-N 324.311 2.971 0 1 DFAF CSc1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587255541 KHOYRXSHVJNOTA-LLVKDONJSA-N 321.446 2.886 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(N)CC2)N1 587744605 HSEWFXKZNKFRSC-RTHLEPHNSA-N 311.198 2.954 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cccc(C(=O)O)c2[nH]1 587783222 ITMYBDNKEWKCJL-UHFFFAOYSA-N 310.309 2.644 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3c(F)ccc(F)c3OC)nc12 587133496 YMJXYMWFTCWPCN-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF Cc1cc(N2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@H](C4)[C@@H]3C2=O)no1 168091241 ZUKHTAIFRSERHP-BJMQQELFSA-N 322.364 2.912 0 1 DFAF O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccc1)C2 3955706 WAWYGFAPQWMFQR-UHFFFAOYSA-N 307.397 2.824 0 1 DFAF FC(F)(F)c1ccccc1-c1cc(N2CCNCC2)ncn1 4268481 DYRLTQRPYXRHIZ-UHFFFAOYSA-N 308.307 2.572 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cnoc1 1911573229 IVYLBDIDLMJYKC-OAHLLOKOSA-N 324.340 2.855 0 1 DFAF O=C1CS[C@@H](c2cccc(F)c2)N1CCN1CCCCC1 96928632 NKHUSNNOPDBRIE-INIZCTEOSA-N 308.422 2.886 0 1 DFAF CO[C@]12C[C@H]3[C@@H](OC(C)=O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 140263673 CWJWCSSMECXYLO-JQGSQVMASA-N 322.401 2.980 0 1 DFAF biogenic CC[C@@H]1CCCC[C@@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 146525965 YAFZSHQHJMLDSJ-DOMZBBRYSA-N 314.389 2.585 0 1 DFAF CC[C@@]12CCCN3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@]324 96905606 DUUKAPWRHRHNBO-GUDVDZBRSA-N 312.413 2.607 0 1 DFAF CN(Cc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1F 653728095 OTEQPCXYKUYMJO-UHFFFAOYSA-N 304.296 2.932 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1nonc1C)CC2=O 587480165 CMWWXELUBWEJRU-MRXNPFEDSA-N 302.330 2.917 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2COC2)N1 587836496 VYYLTHBKOTXTPJ-FUXBKTLASA-N 300.171 2.810 0 1 DFAF CC(=O)OCc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587404498 RGNMWZWHCUQULP-INIZCTEOSA-N 315.325 2.940 0 1 DFAF Oc1nc(O)c2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2n1 587174831 MDCKVKJDHIPOIG-UHFFFAOYSA-N 319.683 2.705 0 1 DFAF CC(C)(C)Oc1cc(-c2nc3cc(N)ncc3[nH]2)c(N)cc1F 587135951 IVGWLMIRJWDXAS-UHFFFAOYSA-N 315.352 3.106 0 1 DFAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(O)nc(O)nc2[nH]1 587952098 LVSMPMYGHKIEOU-UTLUCORTSA-N 306.366 2.811 0 1 DFAF Cc1oc(-c2ccsc2)nc1Cc1nc2ccnc(N)c2[nH]1 587026399 CXCDBINTLKUIBD-UHFFFAOYSA-N 311.370 3.156 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2cccc(I)c2[nH]1 587123986 MFBLZOISGXZTLC-SVGQVSJJSA-N 319.121 2.525 0 1 DFAF COc1cncc(OC)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587393631 JSVXQIZGJDKILO-ZDUSSCGKSA-N 314.341 2.696 0 1 DFAF COc1ccc(-c2nc3ccc(CCO)cc3[nH]2)c(Cl)n1 587084360 ZWKQWXFLFDCZFT-UHFFFAOYSA-N 303.749 2.822 0 1 DFAF O=C(NCc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587652430 DNQYMABJXIQUGT-UHFFFAOYSA-N 313.744 2.808 0 1 DFAF Cc1cc2c(cc1O)[C@@H](c1ccc(F)c(F)c1)N[C@H](C(=O)O)C2 963523327 HAWIKBPQDCLTGB-GOEBONIOSA-N 319.307 2.667 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@H]2c1ccc(Cc2ccc[nH]2)[nH]1 963127101 ZCMBTKQMDGMWBM-SFHVURJKSA-N 321.380 2.867 0 1 DFAF CNC(=O)c1cc(Oc2ccc(-c3noc(C)n3)cc2)ccn1 1857641276 WBQQHLLDUILVHP-UHFFFAOYSA-N 310.313 2.592 0 1 DFAF COc1ccccc1[C@H](C)NC(=O)Cc1ccc(C(=O)O)cc1 27623434 JHRYMUAFGATHGX-LBPRGKRZSA-N 313.353 2.813 0 1 DFAF O=C(O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1 6809372 CWDSAIKOVIWKFV-DOMZBBRYSA-N 323.414 2.728 0 1 DFAF Nc1nc(N[C@@H]2CCc3ccccc32)nc(N2CCCCC2)n1 13800840 PLNVWRIZQLUUQA-CQSZACIVSA-N 310.405 2.544 0 1 DFAF C[C@H]1CCc2onc(C(=O)NC3=NN(c4ccccc4)CC3)c2C1 20940853 QWAVXGLZFGTLRT-LBPRGKRZSA-N 324.384 2.753 0 1 DFAF CN1CCN(C[C@H](c2cccc(F)c2)C2(O)CCCCC2)CC1 34645676 YGOUOBPKDDZCPL-GOSISDBHSA-N 320.452 2.852 0 1 DFAF in-vitro NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2cccnc2)c1 73165876 SXBCEJKUOOKFTH-ZDUSSCGKSA-N 320.776 2.831 0 1 DFAF Nc1nc2cc3c(cc2s1)CCN(Cc1cscn1)CC3 95584294 KFUGNQAXLKYRFD-UHFFFAOYSA-N 316.455 2.936 0 1 DFAF NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F 95588905 ODAPZIQZQHNWJS-UHFFFAOYSA-N 321.251 2.683 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCc3ccccc3)=C[C@H]2N1 101426607 RHRWBOZSGIWRAX-UKRRQHHQSA-N 320.314 2.833 0 1 DFAF COc1ccc([C@@H]2CC(=O)Oc3cc(O)cc(O)c32)cc1OC 140701849 IJRIILUNNYWYSX-NSHDSACASA-N 316.309 2.556 0 1 DFAF COc1cc(C(N)=O)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144913176 JYCMTGJJJXPRHA-OAHLLOKOSA-N 323.270 2.573 0 1 DFAF COc1ccc2c(c1)[C@@]13CCNC[C@H]1[C@@H](C2)N(CC1CC1)CC3 150089428 UIBZEVKKIICJJV-ZCNNSNEGSA-N 312.457 2.583 0 1 DFAF COc1ccc2c(c1)[C@H](/C=C/c1ccccc1)[C@@H]([C@@H](O)CO)O2 169356301 UESHQFMAZLOOKG-VGHUHXENSA-N 312.365 2.606 0 1 DFAF C/C=C1/CN2CC[C@@]34c5ccccc5N[C@H]3[C@@H]2C[C@@H]1[C@@H]4C(=O)OC 238785317 UBWVEGSADBOAEC-YJNVSRKOSA-N 324.424 2.562 0 1 DFAF N=c1[nH]cc2nc(-c3cccc(-c4ccccc4)c3O)nc-2[nH]1 586896700 JYOYGHCULQHQES-UHFFFAOYSA-N 303.325 2.757 0 1 DFAF Sc1nc(S)c2nc(-c3cnc(Cl)s3)[nH]c2n1 587023298 MSEIKHNQKQQXSM-UHFFFAOYSA-N 301.809 2.707 0 1 DFAF Cn1nnc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1C(F)F 587128069 FKLPTGCCZDARIZ-UHFFFAOYSA-N 319.102 2.998 0 1 DFAF COC(=O)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2n1 587174132 NAZFXVYBIFBJIQ-ZDUSSCGKSA-N 313.288 2.560 0 1 DFAF CN(C)C(=O)Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587197657 RNJDQASRXBHTHB-UHFFFAOYSA-N 305.687 2.866 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(N(C)C)nc1)[C@@H](C2)C3=O 587430517 VEJULNBNLLSDLI-SCLBCKFNSA-N 310.353 2.645 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(N)CC2)N1 587746041 LFLCLVWYBZMBJG-RTHLEPHNSA-N 311.198 2.954 0 1 DFAF CCNc1nc(SC)ncc1[C@@H]1NCCc2ccc(O)cc21 963340825 ITFSQSQSFGMFPN-CQSZACIVSA-N 316.430 2.571 0 1 DFAF O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12 1857535169 HACCNYQVLMTKJL-UHFFFAOYSA-N 306.321 2.776 0 1 DFAF CC(=O)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 1911571381 MIZGXUKHBKBHPK-SNVBAGLBSA-N 318.181 2.905 0 1 DFAF O=C(O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43 2356497861 AZPTZMIACWMVSO-YLLORCDKSA-N 324.424 2.842 0 1 DFAF CCOC(=O)c1csc(NC(=O)Nc2cccc(OC)c2)n1 1509623 YNAATMAHFUYKSE-UHFFFAOYSA-N 321.358 2.972 0 3 DFAF COc1cccc(C(=O)N2C[C@@H]3ON=C(c4ccccc4)[C@H]3C2)c1 74377190 AGVYISPFIUIWRL-IRXDYDNUSA-N 322.364 2.570 0 3 DFAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)NC1CCC1 2356294185 NQNWTSAWNIGXIG-SECBINFHSA-N 304.321 2.816 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@]2(O)CO 2356586142 NINHPFOVRSVKMM-MTHXSQLBSA-N 302.414 2.972 0 1 DFAF C[C@@H]1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)C[C@@H](O)C[C@]43C)(C2)[C@H]1O 2356646125 QREBQWYCUWCRCL-WULGYMDASA-N 322.445 2.672 0 1 DFAF CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c2ccccc12 28125148 DFMZIXLLYVRHHY-AWEZNQCLSA-N 316.401 2.536 0 1 DFAF COC(=O)c1sc2cc(Nc3cccnc3)cnc2c1N 66259624 YDZCMRPBGXSCTD-UHFFFAOYSA-N 300.343 2.804 0 1 DFAF COc1ccc(-c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1 40860547 SMKRVAGTVDEXFZ-UHFFFAOYSA-N 318.336 2.989 0 1 DFAF O=C1CS[C@@H](c2c(F)cccc2F)N1C1[C@@H](F)C[C@@H]1F 42878751 QRUVBRLEOHZXEJ-RVBZMBCESA-N 305.296 2.987 0 1 DFAF CCCCc1nc2nc(N3CCC(C)CC3)ccc2[nH]c1=O 82231723 GNFVGPGPEXDBBE-UHFFFAOYSA-N 300.406 2.897 0 1 DFAF O=C(O)C[C@H](O)Cc1nc2ccc(SC(F)(F)F)cc2[nH]1 586893761 ZJCFUDJZUCFFJE-ZCFIWIBFSA-N 320.292 2.553 0 1 DFAF N[C@H]1CC[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1 587247360 ZLWSUTKZXQHKKL-NJGYIYPDSA-N 301.575 2.579 0 1 DFAF Cn1nc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(F)c1O 587156302 TXDUOXYYXRTBRY-UHFFFAOYSA-N 300.215 2.827 0 1 DFAF Cn1ccnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576193 IBTDNQNRONPZKD-YOEHRIQHSA-N 322.320 2.829 0 1 DFAF Oc1nc2cc3nc(Cc4c(F)cncc4Cl)[nH]c3cc2[nH]1 587175419 DDGYCXVKABCSEJ-UHFFFAOYSA-N 317.711 2.923 0 1 DFAF COCc1n[nH]c(C)c1-c1ccc2c(NC(=O)OC)noc2c1 1772625438 PAHFBRNNBBLIII-UHFFFAOYSA-N 316.317 2.851 0 1 DFAF C/C=C1\CN(C)C[C@H]2Cc3c(n(OC)c4ccccc34)C(=O)C[C@@H]12 1630583 LAXAPBLASXHNHX-ZQACOALXSA-N 324.424 2.953 0 1 DFAF C[C@H](C(=O)Nc1cccnc1)[C@H]1Sc2ccccc2NC1=O 386713 PJBJAPUBMBSHQR-IINYFYTJSA-N 313.382 2.769 0 3 DFAF CCOC(=O)[C@@H](C)c1nc2ccc(C(F)(F)F)cc2[nH]c1=O 1650213 XASNNFVQYWSPSR-ZETCQYMHSA-N 314.263 2.609 0 1 DFAF O=S(=O)(c1ccccc1)n1ccc([C@@H](O)c2ccccc2)c1 6581883 WLJCEQOZXUCHFH-KRWDZBQOSA-N 313.378 2.807 0 1 DFAF O=C1c2cccc3cccc(c23)N1CC(=O)N1C[C@H]2CC[C@H]1C2 102780825 SFWYDLMPHCAWOR-JSGCOSHPSA-N 306.365 2.811 0 1 DFAF NC[C@@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccsc1 29042654 QSSYRFOLGZMPLN-MAUKXSAKSA-N 312.438 2.944 0 1 DFAF C[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]23C)[C@H]1C(=O)O 2356419189 JLXAODOFGNQHBT-XZQNUXGNSA-N 322.445 2.838 0 1 DFAF O=C(c1cccs1)N1C[C@@H]2ON=C(c3ccc(F)cc3)[C@H]2C1 74376956 UGMZLCQFOZSOCY-STQMWFEESA-N 316.357 2.762 0 3 DFAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O)c(OC)c3O2)cc1 14728466 OEIMDRYTCVDDQH-CQSZACIVSA-N 316.309 2.822 0 1 DFAF biogenic C/C=C(\C)C(=O)NCCCCNC(=O)/C=C\c1ccccc1 95911788 GPJALRVYVIPYKC-JIVMUAAFSA-N 300.402 2.679 0 1 DFAF biogenic,in-vitro O=[S@]1N=C(Nc2cc(Cl)cc(Cl)c2)C(NC2CC2)=N1 253698773 HABWCNRZOJLYJT-LJQANCHMSA-N 317.201 2.547 0 1 DFAF CC(C)(C)[C@@H]1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 299809319 LZEOXRIMCHKIDG-RRFJBIMHSA-N 305.418 2.946 0 1 DFAF Cc1c(Br)cc2nc([C@]3(N)CCOC3)[nH]c2c1C 587245900 ATHNPSHICCHBLZ-ZDUSSCGKSA-N 310.195 2.517 0 1 DFAF COC(OC)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587793330 NNHHZMCMSKXWAE-KRTXAFLBSA-N 318.186 2.782 0 1 DFAF OCCc1nc2cc(Br)c(Br)cc2[nH]1 586894397 CMKJGIHVQLGHSG-UHFFFAOYSA-N 319.984 2.623 0 1 DFAF CC[C@]1(COC(C)=O)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962573056 MNQCZGKWZOJOKE-XIKOKIGWSA-N 321.417 2.749 0 1 DFAF CC(C)/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 5954627 PZSSHNWVJGSMGY-PNDVUPANSA-N 321.461 2.757 0 1 DFAF COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1ccco1 13489771 MKJYPPACECQDKN-UHFFFAOYSA-N 316.357 2.808 0 1 DFAF O=C(Nc1nnc(-c2ccncc2)s1)C(Cl)(Cl)Cl 1857553115 ZHAYZYLLFXKLMS-UHFFFAOYSA-N 323.592 2.909 0 1 DFAF CCOc1ccc(S(=O)(=O)NCCC(C)C)c2cccnc12 211229 NZAIQRMPFFQZPP-UHFFFAOYSA-N 322.430 2.958 0 1 DFAF COc1cc(C2=C(O)C=C3[C](O)C=C(O)C=C3O2)ccc1O 2356441258 LVYJSZMNOULQRF-UHFFFAOYSA-N 301.274 2.828 0 1 DFAF CCOC(=O)[C@@H](CC)n1cnc2c(oc3ccccc32)c1=O 3007522 WKECCXRFZFYJAR-LLVKDONJSA-N 300.314 2.657 0 3 DFAF C[C@@H]1SC(=O)NN=C1c1ccc2c(c1)C1(CCCC1)C(=O)N2 3787501 ZYBXJPINJBNMOE-VIFPVBQESA-N 315.398 3.000 0 1 DFAF CO[P@@]1(=O)O[C@@H](c2ccccc2)[C@H](O)[C@]1(O)c1ccccc1 6010162 QEPMUCMTLZPSSO-FENNVDPPSA-N 320.281 2.804 0 1 DFAF COc1c(N)c(OCCN2CCCCC2)c(OC)c2occc12 29402735 RLMAUTJUSFLYDJ-UHFFFAOYSA-N 320.389 2.897 0 1 DFAF CC1(C)C(=O)Nc2cc3[nH]c(CCc4ccncc4)nc3cc21 28265433 FDFDMMXSQNZXLU-UHFFFAOYSA-N 306.369 2.973 0 1 DFAF Cn1ccnc1[S@@](=O)Cc1nc2ccccc2n2cccc12 28639208 JWKZUNIUQWLFQV-JOCHJYFZSA-N 310.382 2.529 0 1 DFAF Cc1c(C(=O)O[C@@H](C)C(C)(C)C)cn2c1C(=O)N(CCF)CC2 28571816 QQMCDDWJVZYAPB-LBPRGKRZSA-N 324.396 2.813 0 1 DFAF O=S1(=O)N=C(Nc2ccccc2)Nc2c(O)cc(Cl)cc21 28822685 CSVFYLNVNAKVAF-UHFFFAOYSA-N 323.761 2.628 0 1 DFAF CCN(C)C(=O)N1C[C@@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899458 OZVGISLZEFJBLP-WCQYABFASA-N 316.232 2.792 0 1 DFAF CC(=CC=C[C@H]1[C@@H]2[C@H](C=C[C@H]1C)C[C@H](CO)[C@H](O)[C@H]2C)C(=O)O 2356532220 HOZHXCYISCFSFQ-ZZQMHMJKSA-N 320.429 2.637 0 1 DFAF COc1cc(O)ccc1/C=C/C(=O)OCCc1ccc(O)cc1 73240002 AKAIRMMKNJSGAT-WEVVVXLNSA-N 314.337 2.906 0 1 DFAF C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1 253684157 GNMQONOQCCJUIP-HBMYEMETSA-N 315.413 2.736 0 1 DFAF Nc1cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2cn1 587120496 LOUDTZLMPBZEGY-UHFFFAOYSA-N 318.262 3.102 0 1 DFAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(O)nc(O)nc2[nH]1 587952097 LVSMPMYGHKIEOU-GUBZILKMSA-N 306.366 2.811 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(C)nc(C)nc1C)[C@@H](C2)C3=O 587436251 OXYYCEPFEXVMAP-SCLBCKFNSA-N 310.353 2.899 0 1 DFAF CCO/C=C/[C@@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419383 BYZNHBJZKARWPX-FXBLSCKBSA-N 310.296 2.997 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CN(C(=O)OC(C)(C)C)C1)O2 587394760 IRVWHLQLLWSCHN-UHFFFAOYSA-N 318.373 2.532 0 1 DFAF COc1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cc1F 587962045 PYTXINSAFZQZRR-UHFFFAOYSA-N 314.316 2.929 0 1 DFAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586894310 ZWDWDHKTRMBECD-BZNIZROVSA-N 308.385 2.992 0 1 DFAF CCC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 1857608296 NTZREEWWCNFIMJ-UHFFFAOYSA-N 310.404 2.882 0 1 DFAF Cc1ccc2nc(C)c(C(=O)NCCOc3ccccc3)n2c1 1772580135 DVTVMKJZTRMAQC-UHFFFAOYSA-N 309.369 2.760 0 1 DFAF CC1(C)C(=O)c2ccc(Cl)cc2[C@@H](n2ccccc2=O)[C@@H]1O 13832206 GMKSJQQMOHIFTD-ZBFHGGJFSA-N 317.772 2.675 0 1 DFAF O=C(CNc1ccc(F)cc1)Nc1ccc2c(c1)COC2=O 1857758371 FLFLZACLRIHOMM-UHFFFAOYSA-N 300.289 2.547 0 1 DFAF NC(=O)c1c(F)ccc(OCc2cc(-c3ccco3)no2)c1F 1857764607 YDXUAOSNOJKMQR-UHFFFAOYSA-N 320.251 2.891 0 1 DFAF CN1[C@@H]2CC[C@@H]1[C@H](c1cncc(I)c1)C2 100056389 XHANNERZOZVNJM-GRYCIOLGSA-N 314.170 2.636 0 1 DFAF C[C@]1(O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 100775059 NICDFCNOCPZHTJ-HQPSDWMKSA-N 308.462 2.867 0 1 DFAF endogenous,in-man O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 101160016 RPKQGAUIYCEYFA-KKOKHZNYSA-N 312.152 2.660 0 1 DFAF Cc1noc(C)c1[C@H](c1ccccc1Cl)N1CCNCC1 28252389 IQQXGLDFHFEGKZ-INIZCTEOSA-N 305.809 2.939 0 1 DFAF O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1 63539198 AQZIXHSRFOGYHF-UHFFFAOYSA-N 307.353 2.702 0 1 DFAF Cc1c[nH]c(-c2ccc(OC[C@@H](O)CNC(C)(C)C)cc2)n1 28093092 QCOHQEFWHYJLRH-AWEZNQCLSA-N 303.406 2.513 0 1 DFAF CC1(C)C[C@](C)(C(N)=O)c2c1c(C=O)n(-c1ccccc1)c2C=O 28013798 PVZWICZVCNIDKU-IBGZPJMESA-N 324.380 2.527 0 1 DFAF COCC(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1 31198446 WJHQSJBSAUGXAK-UHFFFAOYSA-N 314.341 2.532 0 1 DFAF O=C(NCc1ccc(O)cc1)c1ccc2cccc(C(=O)O)c2n1 49115381 PSCRDQDTTGRZNO-UHFFFAOYSA-N 322.320 2.569 0 1 DFAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2n2cncn2)cc1 96916646 CCZOWPHUVWLEPF-AEFFLSMTSA-N 321.336 2.844 0 1 DFAF O=C1CS(=O)(=O)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 95784988 SNDKLBMNMJBOMT-HNNXBMFYSA-N 321.785 2.800 0 1 DFAF Cn1cc(C2=NC[C@]3(CCN4CCC[C@H]3C4)O2)c2ccccc21 253632496 FSAPAZYAWGKWEB-LIRRHRJNSA-N 309.413 2.810 0 1 DFAF Cc1cnc(Nc2ccc(O)c(F)c2)nc1NC[C@H]1CCCO1 299851809 KCONHJSSPGZOAN-GFCCVEGCSA-N 318.352 2.964 0 1 DFAF O=C(/C=C/c1nc2ccc(CO)cc2[nH]1)Nc1ccc(F)cc1 587167190 PCDLBMUNBRMAIC-BQYQJAHWSA-N 311.316 2.846 0 1 DFAF FC(F)COc1cccc(-c2nc3nc(Cl)c[nH]c-3n2)n1 587126299 WRXIQNWJYMAYEO-UHFFFAOYSA-N 311.679 2.664 0 1 DFAF COc1cc2c3c(c1)O[C@](CC(OC)OC)(C(C)C)[C@@H](C2)C3=O 587438477 FYSCUEJSWBLFAZ-SCLBCKFNSA-N 320.385 2.846 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(=O)N(C)C)c1)O2 587386841 LTBOIKSEHXEQGJ-QGZVFWFLSA-N 324.380 2.986 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C=O)ccc1O)[C@@H](C2)C3=O 587449230 IQBDMBQRXCMUPK-SCLBCKFNSA-N 310.305 2.702 0 1 DFAF Cc1ccc(C2(c3noc(CN(C)CCO)n3)CCCC2)cc1 12711463 BIWXYIQEVMAOLN-UHFFFAOYSA-N 315.417 2.662 0 3 DFAF CC(=O)c1c(C)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1 13778844 ZMYOHKLHEHZYEO-CMDGGOBGSA-N 312.325 2.876 0 1 DFAF Cc1cc2c(c(C(=O)OC3C[C@H]4CC[C@H](C3)N4C)c1)OCC2 100869992 VGWQTDMVHZIGBE-ZIAGYGMSSA-N 301.386 2.712 0 1 DFAF CCCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccs1 103176160 LODUQZIQNRLNTG-GFCCVEGCSA-N 310.444 2.884 0 1 DFAF O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(O)c4)c3)cc21 28645445 BEJGBKAIVFARDV-UHFFFAOYSA-N 305.337 2.735 0 1 DFAF COc1ccc2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1OC 14757270 BXOSIXISUBMZJP-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic Brc1cnc2c(NCCc3ccncc3)nccn12 74387906 WNWDJGANSWPZOY-UHFFFAOYSA-N 318.178 2.541 0 3 DFAF CC[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 148996232 HKWJLKHEENFSOT-HUUCEWRRSA-N 305.374 2.830 0 1 DFAF CCOc1ccccc1[C@H]1N(c2ccccn2)C(=O)[C@@H]2CCCN21 250521238 SPAHCAOHZNBQOI-MAUKXSAKSA-N 323.396 2.990 0 1 DFAF COc1cccc(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587650770 DCKDKOQIJOVCSC-UHFFFAOYSA-N 316.382 2.950 0 1 DFAF O=C(Cc1nc2cc3c(cc2[nH]1)OCO3)OCc1ccccc1 587783174 YSRGZQQYBNMCQF-UHFFFAOYSA-N 310.309 2.578 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cc3cn[nH]c3cc2[nH]1 587783350 PJQPMNMBBYHOOA-UHFFFAOYSA-N 306.325 2.822 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(Cn1cccn1)CC2=O 587475159 JTVXMFLCUOQNMF-KRWDZBQOSA-N 300.358 2.965 0 1 DFAF Clc1nccc(-c2nc3cnncc3[nH]2)c1Br 586979683 UMGKHEWTJRQJAX-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF COc1ccc([C@H]2c3nn(C)cc3CCN2C)c(OC)c1Cl 963956099 UUSXHEOYBRLBNL-HNNXBMFYSA-N 321.808 2.668 0 1 DFAF CCN1C[C@@H](CN(C)Cc2nc(-c3ccco3)oc2C)CC1=O 12473824 WITXXRXBHUBDOF-CYBMUJFWSA-N 317.389 2.543 0 3 DFAF COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1 13816376 UCVYWOAVOQDONY-CQSZACIVSA-N 316.313 2.586 0 3 DFAF CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 14419894 LKHKEQFLKWCGTG-BBWFWOEESA-N 303.487 2.585 0 1 DFAF in-vitro Cc1noc(NS(=O)(=O)c2ccc3c(N)cccc3c2)c1C 16703 HTJPEVDLBKGUQT-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF CC[C@@H]1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O 219965 RHKOCISEKXLRMP-AWEZNQCLSA-N 318.442 2.963 0 3 DFAF C[C@@H]1C[C@H](CCCCN2CCC[C@@H]2[C@@H]2C[C@@H](C)C(=O)O2)OC1=O 2356447547 VOZGUTOOTJYSLX-LJIZCISZSA-N 323.433 2.524 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccc(Cl)cc1)C2 100797973 OLUBFGKMXSPBNJ-DZKIICNBSA-N 323.820 2.584 0 1 DFAF COc1ccc2c(c1)NC(c1ccc3c(c1)OCO3)=C(CO)C2 102053285 SJDYMHGITBJYPA-UHFFFAOYSA-N 311.337 2.796 0 1 DFAF CO[C@]12CC[C@]3(C)[C@@H](CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2 100802274 GSPOUNBASDQSLS-TZNCUMHOSA-N 311.466 2.791 0 1 DFAF Nc1nc(N)c2c(OCc3cc4ccccc4cn3)cccc2n1 28971451 VXCYHAYRXJJMHI-UHFFFAOYSA-N 317.352 2.921 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1cc(-c2ccccc2)sn1 28523612 TUGCSSXNWNFFQS-HNNXBMFYSA-N 313.426 2.634 0 1 DFAF COc1ccc2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C=O 13366154 OMVGCWUXAMDNGG-OAHLLOKOSA-N 323.348 2.703 0 1 DFAF biogenic OCC[C@H]1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12 221382785 IWRXFAGPRZXORH-LLVKDONJSA-N 312.373 2.558 0 1 DFAF Sc1nnc(-c2cc(Br)c(Br)[nH]2)o1 95577772 FZBBDCVYOQGMJV-UHFFFAOYSA-N 324.985 2.878 0 1 DFAF FC(F)(F)CNCCSc1nnc(-c2ccccc2)o1 95755274 ULXXNUPKUQDLLR-UHFFFAOYSA-N 303.309 2.981 0 1 DFAF O=C(O)C[C@]1(c2ccc(F)cc2)[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 254128294 KOZSZPHYRMXVGE-VEQYHENESA-N 304.361 2.965 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 263591536 MSVWOZQPSNZAGP-GODJRVASSA-N 306.446 2.642 0 3 DFAF C[C@H](c1nc2cc3c(cc2[nH]1)OCCO3)n1cc(Cl)cn1 587082829 XRPKSDHKMAGSOB-MRVPVSSYSA-N 304.737 2.793 0 1 DFAF Nc1cnc(-c2nc3c(Br)c(F)ccc3[nH]2)nc1 587252966 VOUKDMCCDVGVEC-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895457 ICFJBJKFCAAOAF-UHFFFAOYSA-N 310.353 2.828 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(OC)cncc3[nH]2)cc1 587785115 LVGHWKNRPXJKEC-OLZOCXBDSA-N 323.352 2.910 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C)C2)N1 587770682 SOXIJJAEEHLBMH-XPTSAGLGSA-N 313.214 2.653 0 1 DFAF CCOCCOCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587778152 HXQPOKPNCOKFNI-UHFFFAOYSA-N 312.753 2.556 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1n[nH]c4cc(N)ccc14)[C@@H](C2)C3=O 587439109 JLLATUQERGAOCT-SGTLLEGYSA-N 321.336 2.642 0 1 DFAF CC[C@H](CCC(=O)OC)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442780 LSFVWRDDIWEMTG-ZEWFUEFWSA-N 318.369 2.791 0 1 DFAF O=C([C@@H]1Cc2ccccc2[C@H](CC[C@H]2CCO2)N1)C(F)(F)F 962760199 DMYSUQYMQSCTSQ-UBHSHLNASA-N 313.319 2.943 0 1 DFAF COc1ccc2c(c1)Cc1c-2[nH]c2cc3c(cc2c1=O)OCO3 5503261 RLPJHDJYTOUYGB-UHFFFAOYSA-N 307.305 2.837 0 1 DFAF CC(C)c1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1 13685435 IGZAACQYVCFMSJ-UHFFFAOYSA-N 312.325 2.626 0 1 DFAF COc1ccc(N(C)c2cc(OC)c(OC)c(OC)c2)cn1 169309715 COIDWQWKFQENKH-UHFFFAOYSA-N 304.346 2.884 0 1 DFAF COc1cccc([C@@H]2NC(=O)N=C3c4ccccc4C(=O)[C@H]32)c1 169726011 BNJTWXZNCKSAJY-GJZGRUSLSA-N 306.321 2.761 0 1 DFAF O=C(Nc1cccc(Cl)c1)Nc1cccc2c1C(=O)NC2=O 4072502 UNACDEANFGHUTH-UHFFFAOYSA-N 315.716 2.868 0 1 DFAF C[C@H](CN1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1 59185561 AVBOCDVCEVHKFZ-LLVKDONJSA-N 301.308 2.856 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(Cc2ccc3c(c2)OCO3)C1 61905263 CZLUYTCBEWWBFO-GOSISDBHSA-N 318.417 2.544 0 3 DFAF O=C(Nc1cnc(-c2ccncc2)c(-c2cnco2)n1)C1CC1 66097744 WIPKZBPVDCSZIB-UHFFFAOYSA-N 307.313 2.542 0 1 DFAF CC(C)[C@](O)(c1ccc2cc(C(N)=O)ccc2c1)c1c[nH]cn1 66066323 TYNRBNIVUWDJAR-SFHVURJKSA-N 309.369 2.554 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cnco1 1911578251 GKOCUWKOXITQPF-OAHLLOKOSA-N 324.340 2.855 0 1 DFAF COc1cc([C@H](Cc2ccccc2Cl)NC(C)=O)oc(=O)c1 1911572003 JIAFMZUPYCYKOC-AWEZNQCLSA-N 321.760 2.722 0 1 DFAF CCOC(=O)/C=C/c1cc(Br)c(O)c(OC)c1 40834625 GSCJRJQMNXDOFU-SNAWJCMRSA-N 301.136 2.740 0 1 DFAF CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)no1 147445238 ZGAFHVVCKSQXDH-ZDUSSCGKSA-N 321.421 2.554 0 1 DFAF CCOC(=O)[C@]1(C)[C@@H](C)NC(=S)N(C)[C@@H]1c1ccccc1 473159723 XNQALNDOPHDPGU-AXAPSJFSSA-N 306.431 2.506 0 1 DFAF COc1cccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c1 653699342 AZRJSJKAKKYRQE-GOSISDBHSA-N 321.380 2.924 0 1 DFAF COc1ccc(S(=O)(=O)Cc2nc3ccc(F)cc3[nH]2)cc1 586920340 IYIPBJIXCAQWFW-UHFFFAOYSA-N 320.345 2.685 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)nc1)[C@@H](C2)C3=O 587436000 LQWOPDVMKYLPJT-UGSOOPFHSA-N 311.337 2.762 0 1 DFAF Cn1ncc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587516910 GFRQZWIRGJZFCR-GOSISDBHSA-N 311.385 2.762 0 1 DFAF Brc1n[nH]c2ccc(-c3nc4cncnc4[nH]3)cc12 587006201 AVSGFGONIUAYQO-UHFFFAOYSA-N 315.134 2.659 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn(C(C)(C)C)nn1)[C@@H](C2)C3=O 587440451 ZSOMBQXGEDCWDB-ZBEGNZNMSA-N 313.357 2.530 0 1 DFAF COc1cc2c3c(c1)OC1(CCN(CC4CC4)CC1)[C@@H](C2)C3=O 587434556 APNQROJYNSIQDU-HNNXBMFYSA-N 313.397 2.687 0 1 DFAF COc1ccc2c(c1)[C@H](C)c1nc3nc(O)nc(O)c3cc1C2 587561299 NMOADMMZODRZDV-QMMMGPOBSA-N 309.325 2.501 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncccn1 587586623 KWBDDQSLCFTVJD-WMLDXEAASA-N 320.304 2.885 0 1 DFAF O=C(CNc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587652645 XJOJQOCUCUQURO-UHFFFAOYSA-N 313.744 2.802 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 586950295 FDZBPMYIQRBYMU-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF c1cncc(-c2cnc([C@H]3NCCc4nc5ccccn5c43)o2)c1 962981913 HIQCFOCMSKNEGZ-INIZCTEOSA-N 317.352 2.619 0 1 DFAF CC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21 12354865 QTJTZEQEKPLJHY-UHFFFAOYSA-N 318.425 2.556 0 1 DFAF N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc2ccccc2c1 169321748 CJQCTMJGAZVNFT-INIZCTEOSA-N 311.410 2.794 0 1 DFAF O=C1NN=C([C@@H]2CCc3nc(-c4ccccc4)oc3C2)[C@H]2C[C@H]12 168883229 SESDLRSMCXMCKI-AGIUHOORSA-N 307.353 2.568 0 1 DFAF C[C@H]1CN([C@H](C(=O)NCc2ccccc2)c2ccccc2)C1=O 28521158 HBLFSZGECJTOKZ-YOEHRIQHSA-N 308.381 2.522 0 1 DFAF N=C(N)c1ccc(-c2cc(-c3cccc(C(=N)N)c3)no2)cc1 28642787 KKVLGXSJZCNHHN-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF Cc1c(Br)sc2ncnc(SCC(=O)O)c12 113835528 CLPHGHQIGKEGSD-UHFFFAOYSA-N 319.205 2.939 0 1 DFAF CC(C)CCCn1cnc([C@@H](Cc2ccc(N)nc2)C(=O)O)c1 26271034 UFHFBHSKTSVCMN-CQSZACIVSA-N 316.405 2.707 0 1 DFAF CC(C)(C)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)cc1 28863953 FYCNVEYUQQYGBN-GBJTYRQASA-N 317.385 2.801 0 1 DFAF COc1c2c3c(c4c1OCO4)-c1c(O)cccc1C[C@H]3NCC2 15150810 OVYRGVPJGVCXJE-LLVKDONJSA-N 311.337 2.539 0 1 DFAF biogenic Cn1ccc(Nc2ncnc3ccc(Oc4ccncn4)cc23)n1 45284209 SKHAEWHXUGHODE-UHFFFAOYSA-N 319.328 2.689 0 1 DFAF Cc1ccc([C@H](C)NC2=NC(=O)[C@](C)(C(C)(C)O)S2)cc1 40834832 HGSBDCITWIZCAS-MEDUHNTESA-N 306.431 2.805 0 1 DFAF CN1C(=O)N(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C 144600284 VPGCEITXXWHIEU-UHFFFAOYSA-N 324.359 2.666 0 1 DFAF C=C(NC(C)=O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587202609 FQNUWVLQJIFFIN-UHFFFAOYSA-N 305.337 2.901 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587233917 BYLALIXNJUHJQE-PHDIDXHHSA-N 301.243 2.570 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nccn2C)N1 587757469 VSSVTBUQQGCLGQ-AMIZOPFISA-N 324.197 2.945 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)ncn3C)O2 587390778 NYHGPDCVAGETHS-OAHLLOKOSA-N 308.341 2.565 0 1 DFAF O=C(O)c1cc2c(nc1O)CCc1c-2nc2cccc3c2c1CC3 587213126 TZFIKSREKGNKTE-UHFFFAOYSA-N 318.332 2.898 0 1 DFAF COc1cncc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587172134 WQSPTTDUKJXWEH-UHFFFAOYSA-N 315.304 2.563 0 1 DFAF O=C(O)c1cccnc1SCc1nc2cc(Cl)cnc2[nH]1 586967477 YZGUBPYAIGQKKJ-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF CCOCCOCc1nc2cc(Br)c(C)nc2[nH]1 587777862 DEZGRBNDWXGQBD-UHFFFAOYSA-N 314.183 2.582 0 1 DFAF Cc1ncsc1CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587027318 BIUURWKBTJNGIB-AWEZNQCLSA-N 301.375 2.837 0 1 DFAF Nc1nccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c12 587108562 BJFMVTABAYEJII-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC(=O)NC[C@H]2CC)N1 962956505 YILPQXURBGMWKQ-VLXJIEOASA-N 311.429 2.834 0 1 DFAF Cc1nnc(N2C(=O)CS[C@H]2c2ccccc2[N+](=O)[O-])s1 206568780 PLZRUUUJLLFBIK-NSHDSACASA-N 322.371 2.533 0 1 DFAF NC1=N[C@@]2(c3ccccc3F)CO[C@@H](C3CC3)C[C@H]2CS1 209357670 FHXGFQTXPUMEKT-PEYYIBSZSA-N 306.406 2.898 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCC[C@@H]3C)CC2)cc1 427131 SZRBDWQUVIMHOP-AWEZNQCLSA-N 321.442 2.702 0 3 DFAF COc1ccc(-c2noc(CC(=O)N3CCC(C)CC3)n2)cc1 6859387 MJGZKYAMEGGAGT-UHFFFAOYSA-N 315.373 2.546 0 1 DFAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)C(C)(C)NC(=O)N2 29410701 QPXFTQQLTUIPMF-SSDOTTSWSA-N 304.375 2.606 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2C=C[C@H]1C2 100654141 JWPLOWRXWAAKTQ-ZIEJDFEHSA-N 314.385 2.735 0 1 DFAF C[C@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@@H]12 2356673714 NTGNMXPYTNTRBO-PIUMOCJPSA-N 306.446 2.930 0 1 DFAF C[C@H](CN1CCc2c(c(=O)oc3ccccc23)C1)N1CCCC1 27736160 OTQQXHIBRXXIRA-CQSZACIVSA-N 312.413 2.635 0 1 DFAF C[C@H](Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1 142462411 TZYYONJLTZXIHZ-LLVKDONJSA-N 312.369 2.693 0 1 DFAF CCOc1n[nH]c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1Cl 587065485 ROXGDWVCAHHOQQ-UHFFFAOYSA-N 320.736 2.776 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccnc(Cl)n1)[C@@H](C2)C3=O 587420540 ILEVJXSIQBUKGE-LKFCYVNXSA-N 302.717 2.627 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(Br)nc2[nH]1 587963326 MWUYSZFHAUUWDY-SFYZADRCSA-N 308.179 2.878 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3cccc(O)c3[nH]2)c1 586922528 VHDHKWLNARABIG-UHFFFAOYSA-N 316.382 2.653 0 1 DFAF COC(=O)c1scnc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587411244 CFQQVCDAYOPUMK-LLVKDONJSA-N 318.354 2.527 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1cc(C)no1)N(C)[C@H](C)C2 962571907 PFAGIZGMPMTOQH-PIGZYNQJSA-N 302.374 2.966 0 1 DFAF NC(=O)N1CCc2cc(-c3cnccc3C(F)(F)F)cnc21 1772592632 LXNJRZXMSULVIZ-UHFFFAOYSA-N 308.263 2.604 0 1 DFAF O=C(NCCCc1ccccc1)c1cc2cccc(O)c2oc1=O 1857566811 WHIMVRTZCXJNIM-UHFFFAOYSA-N 323.348 2.861 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CCNC3CCCC3)ccc12 1257345802 OIVWFNCGGYQMJL-UHFFFAOYSA-N 314.385 2.962 0 1 DFAF O=[S@@]1c2ccccc2Sc2ccc(C3=NCCN3)cc21 29485435 XEXZASBTNCQYHI-FQEVSTJZSA-N 300.408 2.668 0 1 DFAF CC[C@@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccco1 427202 WYOOKLSNXMLIEY-WBMJQRKESA-N 312.369 2.891 0 1 DFAF O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1 3955981 WGCBBOZAQHOPAP-IBGZPJMESA-N 322.412 2.609 0 1 DFAF Fc1ccc(Cc2nnc3ncc(-c4cccs4)nn23)cc1 6745209 WAHPXBKOUZHWJT-UHFFFAOYSA-N 311.345 2.978 0 1 DFAF O=c1cc(-c2ccncc2)nc(NCc2cc(F)cc(F)c2)[nH]1 63539496 HZGYSSZTTMUCJE-UHFFFAOYSA-N 314.295 2.722 0 1 DFAF N[C@@H]1CCCC[C@@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 63298166 XPHWIERLJBFPFV-HIFRSBDPSA-N 308.389 2.702 0 1 DFAF C[C@H]1C[C@H]2OC(C)(C)O[C@@]2(CS[C@H]2CCOC2=O)C1(C)C 27654070 CWSRXYPRYLCAQK-PVTKRXDGSA-N 314.447 2.991 0 1 DFAF CN(C)c1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 28244830 JVYANDNKVFAMFX-UHFFFAOYSA-N 307.279 2.876 0 1 DFAF CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@]13C[C@H](O)[C@@H](CC[C@@H]21)C3 2356660139 GCWAEXHKHIPFIQ-OCFMNNRRSA-N 308.462 2.722 0 1 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)[C@@H](O)CC[C@]5(C)[C@H]3C[C@H]1[C@H]2C4 2356689181 AFGDEAFJDXIVRK-HMLCPWEMSA-N 320.473 2.581 0 1 DFAF CC(C)=C(C)CC[C@]1(CO)Nc2ccc(C(=O)O)cc2C[C@@H]1O 2356803741 XJIQAMCSOZMCFH-FUHWJXTLSA-N 319.401 2.581 0 1 DFAF Cn1c(=O)c(C2=NN[C@H](c3ccccc3)C2)c(O)c2ccccc21 3846513 XAXYBVDFZCWZPM-AWEZNQCLSA-N 319.364 2.683 0 1 DFAF biogenic Cc1nc2c(c(N3CCNCC3)n1)[C@@H]1CC[C@@H](C)C[C@@H]1S2 1911570811 PWKVODIQHGNGSJ-RTXFEEFZSA-N 304.463 2.573 0 1 DFAF C[C@@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(N)=O 40449302 RNJIKXUNSNWFNJ-GGNCVXHSSA-N 318.461 2.609 0 1 DFAF CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cnccn2)O1 40631657 WQCNBWGEOHURGV-OVJPTDFGSA-N 306.362 2.728 0 1 DFAF N=C1N=C(O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1 84689451 ATKUMLMUBZNHEI-KMKOMSMNSA-N 305.135 2.766 0 1 DFAF CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)[C@H](C)CC 95636121 IBZYPBGPOGJMBF-FTWHGYAKSA-N 323.433 2.944 0 1 DFAF in-vitro COc1cccc([C@H](CN)C(=O)Nc2ccc3cnccc3c2)c1 653699344 AZRJSJKAKKYRQE-SFHVURJKSA-N 321.380 2.924 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@H](O)C2)N1 587832968 LOGFMEBCRMLBGS-PWZJLYFZSA-N 312.182 2.639 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCCCC[C@@H]1O)[C@@H](C2)C3=O 587449356 JJYSISBVGYNONV-DHSIGJKJSA-N 302.370 2.897 0 1 DFAF CC(=O)N[C@@H](Cc1nc2cncc(C)c2[nH]1)c1ccc(C)cc1 587216893 PSZIFRAXUWHTHJ-HNNXBMFYSA-N 308.385 2.995 0 1 DFAF Cc1cc(C)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587260242 OEUVRXBDCIBNFB-AWEZNQCLSA-N 308.385 2.521 0 1 DFAF Cc1c(-c2nc3c(C(N)=O)cccc3[nH]2)oc2c1[C@H](O)CCC2 586905334 LHQMZEGNJPNWPI-LLVKDONJSA-N 311.341 2.600 0 1 DFAF COc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1F 586924165 JTLVRGDSQDNKQJ-UHFFFAOYSA-N 312.366 2.568 0 1 DFAF N[C@@H](N=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566298 FMCYIZZLUXHOHI-KRWDZBQOSA-N 324.340 2.721 0 1 DFAF N[C@H](c1ccsc1)c1nc2ccnc(Br)c2[nH]1 587025276 KHAQCCGTNKAHEG-MRVPVSSYSA-N 309.192 2.830 0 1 DFAF CN[C@H](c1cccc(O)c1)C(C)(C)C(=O)NCc1ccccc1 13917992 DLVNXVNKPOZNAC-QGZVFWFLSA-N 312.413 2.995 0 1 DFAF COc1cccc(F)c1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 13986502 COCNIWDSGPEBCT-IRXDYDNUSA-N 317.360 2.943 0 1 DFAF COC(=O)C(C)(C)O[C@@](C)(C(=O)OC)c1ccc(Cl)cc1 169343450 BLXBYPOZYIJAIJ-OAHLLOKOSA-N 314.765 2.696 0 1 DFAF O=c1c2ccccc2c(-c2ccccc2)nn1CCn1ccnc1 13600454 IFJVWAVGCPYWJE-UHFFFAOYSA-N 316.364 2.960 0 1 DFAF Fc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1 6694803 IMLYAPYZPKBXLD-UHFFFAOYSA-N 311.360 2.973 0 1 DFAF CC(=O)C1(C(=O)c2ccccc2)SCC(N(C)C)CS1 103184235 JGPPCEDHWIJHHC-UHFFFAOYSA-N 309.456 2.565 0 1 DFAF COC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1 8610400 DDLACUZKZJJIGR-UHFFFAOYSA-N 310.357 2.827 0 1 DFAF CCOC(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cn1)C2 100049769 MJWGDGOSQKDIRC-RYUDHWBXSA-N 310.781 2.706 0 1 DFAF Cc1cccc(Cn2cc(Nc3ccccc3)c(=O)[nH]c2=O)c1 64559707 VKASPQNBCLRRTN-UHFFFAOYSA-N 307.353 2.637 0 1 DFAF C=Cc1cncc2c1C[C@H]1c3cc(O)c(OC)cc3CCN1C2=O 13309735 JWDQRUUCHPMNSY-INIZCTEOSA-N 322.364 2.735 0 1 DFAF biogenic O=C1OCC(OCCNCc2ccccc2)=C1c1ccccc1 72170754 VJSPIBAPQMOADB-UHFFFAOYSA-N 309.365 2.761 0 1 DFAF CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](CO)N1 85809643 DPSQDOCBOUVEOW-FGTMMUONSA-N 313.482 2.950 0 1 DFAF biogenic,in-vitro COc1ccccc1C[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587559164 FVQZZPLFRTZYND-NSHDSACASA-N 323.352 2.717 0 1 DFAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2c(O)nc(O)nc2[nH]1 587067775 OQXWYVOOPSOCBO-SSDOTTSWSA-N 320.736 2.866 0 1 DFAF Nc1cc(-c2nc3cccc(C(=O)O)c3[nH]2)c2ccccc2n1 587253937 NWZUZHXQFUBJHD-UHFFFAOYSA-N 304.309 3.059 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cncnc2[nH]1 587233030 HZLGLJMNGFQXAF-UWVGGRQHSA-N 303.366 2.514 0 1 DFAF CN1C(=O)C[C@H]2CN[C@H](c3cc(O)ccc3F)c3cccc1c32 963024792 LXZOIWZCSDBHTG-YPMLDQLKSA-N 312.344 2.674 0 1 DFAF Cc1cccc2c(C3=NC[C@@]4(CN5CCC4CC5)O3)cn(C)c12 13451810 RRKUMVTXGWOHMC-IBGZPJMESA-N 309.413 2.728 0 1 DFAF CCCC1=Nc2ncnn2[C@H](c2ccco2)[C@H]1C(=O)OCC 169690776 RDMYLTKVTJWXIS-QWHCGFSZSA-N 302.334 2.526 0 1 DFAF Cc1cnc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)cn1 4258516 PHCZIRICNOBDLD-UHFFFAOYSA-N 320.400 2.920 0 1 DFAF c1cncc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1 4258570 NIVGEZBXSVDFEA-UHFFFAOYSA-N 306.325 2.879 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C[C@H](O)[C@@H]12 118917911 QNVLAVBALZVBJN-HXUCXHOSSA-N 308.462 2.722 0 1 DFAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2nc(C)ccc2c1 61903347 WLQMDGFRDDPLTP-GOSISDBHSA-N 311.385 2.883 0 3 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)C(=CS(=O)(=O)O)CC1 2356556509 DGQQFMFGQBQZSD-KFWWJZLASA-N 300.420 2.912 0 1 DFAF COc1cccc2c1CN1C[C@@H](O)c3cc4c(cc3C1=C2)OCO4 2356817297 DJLMIELRZXYYLD-MRXNPFEDSA-N 323.348 2.785 0 1 DFAF CCCOC(=O)C(=Cc1ccncc1)NC(=O)c1ccccc1 3189494 XTGQAMBIEGIKFK-UHFFFAOYSA-N 310.353 2.806 0 1 DFAF biogenic O=S1(=O)N=C(c2ccc(Br)cc2)c2ccccc21 73161843 SLIIHOSZVREFRH-UHFFFAOYSA-N 322.183 2.989 0 1 DFAF CC[C@@H](C)[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 199199763 KPIOPKMARFPDTN-RDTXWAMCSA-N 324.424 2.755 0 3 DFAF O=C(NC1CCCCC1)Oc1ccc(O)c(C2=NCCO2)c1 95596264 LSSASESMHVDTHV-UHFFFAOYSA-N 304.346 2.590 0 1 DFAF O=C(c1ccoc1)c1c(CO)oc2cc(Br)cnc12 587276581 OGIZUNSQUDGHHT-UHFFFAOYSA-N 322.114 2.907 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)nsc1N)O2 587415332 REOFSPRBABTNGC-OAHLLOKOSA-N 303.387 2.805 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(OC)c(F)c1)[C@@H](C2)C3=O 587428226 YDCRKEQXNGMPJR-MEDUHNTESA-N 315.300 2.727 0 1 DFAF COC(=O)CC[C@H](N)c1nc2cc(Cl)c(Cl)cc2[nH]1 587258373 JARYEONJNISKIU-QMMMGPOBSA-N 302.161 2.823 0 1 DFAF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629601 DGOVFMZKMZHLHS-UHFFFAOYSA-N 316.663 2.627 0 1 DFAF CC[C@]1(c2cccc(N)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963030373 NMPQQRUHTBIEMM-RNODOKPDSA-N 321.424 2.976 0 1 DFAF CCc1ncc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cn1 963044816 DCQRFQSGFDWFCX-SFHVURJKSA-N 320.396 2.831 0 1 DFAF CC(C)n1cccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962896193 KRZZWMFFWXKQOX-XJKSGUPXSA-N 302.349 2.896 0 1 DFAF CCCC(=O)CC[C@@H]1OC(=O)c2c1cc(OC)c(OC)c2O 210571000 ZMZJTAURJHTVMU-NSHDSACASA-N 308.330 2.770 0 1 DFAF CN(C)c1cccc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1 5502604 PMTYBDLJRSCTJI-UHFFFAOYSA-N 308.337 2.990 0 1 DFAF CC(C)N(C(=O)C12C3C4C1C1C2C3C41[C@H](O)C(C)(C)C)C(C)C 5732497 RCQVUCUPTXPRIP-AHNXXFAYSA-N 317.473 2.777 0 1 DFAF CN1C(=O)[C@H](c2ccc(C#Cc3ccc(F)cc3)nn2)CC1(C)C 204406597 ABSPBXVLXKIHEO-INIZCTEOSA-N 323.371 2.740 0 1 DFAF CC(C)N(C(=O)C12C3C4C1C1C2C3C41[C@@H](O)C(C)(C)C)C(C)C 1626447 RCQVUCUPTXPRIP-KTFQFSGOSA-N 317.473 2.777 0 1 DFAF CC(=O)OC[C@@H]1O[C@H](c2cc(C)cc(C)c2)C=C[C@H]1OC(C)=O 7992546 ABCNEBFBABLZQF-KSZLIROESA-N 318.369 2.794 0 1 DFAF C[C@@H](CN1CCc2c(c(=O)oc3ccccc23)C1)N1CCCC1 27736157 OTQQXHIBRXXIRA-AWEZNQCLSA-N 312.413 2.635 0 1 DFAF C[C@H]1Cc2cc(F)cc(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c2O1 26950722 ITPCIXZLLSUVGL-ZEIJEMSESA-N 319.376 2.931 0 1 DFAF CC(C)(O)[C@@H](O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12 2356530125 DMPQDPLOVMIJQU-HNNXBMFYSA-N 313.353 2.514 0 1 DFAF C[C@H]1CCCN1c1ccc2[nH]c(=O)c(-c3ccccc3)nc2n1 82231384 HZALPAIJUDBPQU-LBPRGKRZSA-N 306.369 2.974 0 1 DFAF COc1cc(O)c2c(c1)C(=O)[C@]1(O)c3ccccc3C(C)(C)[C@H]1C2 13383522 WCFDSFKWIUXBOY-XLIONFOSSA-N 324.376 2.935 0 1 DFAF biogenic COc1cc2c3c4c1OCc1c5c(cc(c1-4)C[C@@H]3NCC2)OCO5 14765646 OJKAVHVPMYLHTE-LBPRGKRZSA-N 323.348 2.726 0 1 DFAF biogenic CCSCCNc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82203179 ASPMFNTWVJLCOL-CHWSQXEVSA-N 310.467 2.564 0 1 DFAF O=C(O)C1CN(Cc2ccc(OCc3ccccc3)c(F)c2)C1 145181904 ZDEFHTRBZNLZAD-UHFFFAOYSA-N 315.344 2.921 0 1 DFAF C[C@@H]1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 238773451 QREBQWYCUWCRCL-NOTQLNQBSA-N 322.445 2.672 0 1 DFAF O=C(O)C[C@H](NC(=O)c1ccncc1)c1ccccc1Cl 261190182 YVVWJSIGNPKQTQ-ZDUSSCGKSA-N 304.733 2.681 0 1 DFAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCc1ccccc1 299865605 NYKFOWIYHJJZSZ-KRWDZBQOSA-N 308.381 2.824 0 1 DFAF COc1cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2cn1 587123499 KEIJJEUQQUWJES-UHFFFAOYSA-N 306.272 2.672 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)c(C)nn1C)O2 587376976 FCJDNTDHLXOUOE-LBPRGKRZSA-N 305.765 2.979 0 1 DFAF O=C(O)c1cccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c12 586908237 RCOIYWOCBCNQGA-VIFPVBQESA-N 310.309 2.842 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587785391 OARYFGUZSGMYRB-NWDGAFQWSA-N 309.325 2.607 0 1 DFAF Cc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1F 586961307 HDHQJQXYYCTXFR-SSDOTTSWSA-N 319.365 2.942 0 1 DFAF COC(=O)C[C@]1(C2CCC2)CC(=O)c2cc(C)cc(N)c2O1 587401291 VUGHPYRHXSPTRK-KRWDZBQOSA-N 303.358 2.644 0 1 DFAF N[C@]1(c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)CCOC1 587248071 BULPEMHVIWLELQ-LLVKDONJSA-N 305.687 2.809 0 1 DFAF Oc1nc(O)c2ccc(-c3c(O)ccc4ccccc34)nc2n1 587560452 HYMZUFAQZDCTRT-UHFFFAOYSA-N 305.293 2.962 0 1 DFAF CNC(=O)[C@H]1C[C@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 587236393 VVWSBPKMYIDMIC-KGLIPLIRSA-N 321.380 2.991 0 1 DFAF CSC[C@]1(C(C)(C)C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963547920 CAZZLUFRKBRRQT-SJCJKPOMSA-N 323.458 2.904 0 1 DFAF Cc1ccnc2c1CCN[C@H]2c1coc2cc(F)ccc2c1=O 963067193 IDXVQFZEBWFSFK-KRWDZBQOSA-N 310.328 2.871 0 1 DFAF O=Cc1ccc2c(n1)N(C(=O)Nc1ccc(Cl)cn1)CCC2 1772608133 LRJXKQQRTXSQAR-UHFFFAOYSA-N 316.748 2.927 0 1 DFAF COc1ccc(CC2=NO[C@H](CNC(=O)CC(C)C)C2)cc1 11842067 RSBRZXHCQCXFIW-INIZCTEOSA-N 304.390 2.545 0 1 DFAF CCN1CCC[C@H]1CN1Cc2ccc(Br)cc2C1=O 13833679 SWOKTHSFQZNQHC-ZDUSSCGKSA-N 323.234 2.889 0 1 DFAF COc1ccc(Nc2nc(=Nc3cn[nH]c3)[nH]c3[nH]ccc23)cc1 1857544247 GAYALJQHJUYOGB-UHFFFAOYSA-N 321.344 2.599 0 1 DFAF O=C(NCCCCc1ccccc1)n1c(=O)oc2ccncc21 1857620356 HYPXTILUYDZQEW-UHFFFAOYSA-N 311.341 2.570 0 1 DFAF Nc1nc(N2CCCCC2)c2nc(-c3ccccc3)cnc2n1 13474483 WDQYBWDVNUOSGP-UHFFFAOYSA-N 306.373 2.659 0 1 DFAF CCOC(=O)c1cc2c(s1)[C@H]1C=CC=C[C@H]1N(CC)C2=O 2493947 NWTVOXLDRFISSD-CMPLNLGQSA-N 303.383 2.979 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]3C[C@H]4OC(=O)C=C4C=C3CC[C@@H]12 2356358909 ZRFNHBGRLCSQDP-BKHCRLDZSA-N 316.397 2.561 0 1 DFAF O=C(NCCC1=CCCCC1)[C@H]1CCCN(c2cnccn2)C1 6747284 OSTQIGHROBPPPA-INIZCTEOSA-N 314.433 2.700 0 1 DFAF CC[C@@H]1C/C=C\CCNC(=O)C[C@H](c2ccccc2)C(=O)N1 100084671 DLEFPFDIGJPMES-ATEGUMQPSA-N 300.402 2.521 0 1 DFAF O=C(NCC1CC1)[C@H]1Cc2c(-c3cccc(F)c3)ccnc2O1 61904814 KQLSMFJFDVZXIE-MRXNPFEDSA-N 312.344 2.717 0 3 DFAF CC(=O)NCc1ccc(CN2CCN(c3ccccc3)CC2)cc1 28005406 ZCHBUYAQIKDSED-UHFFFAOYSA-N 323.440 2.645 0 1 DFAF COc1ccc([C@@H]2CC(c3ccco3)=NN2C(C)=O)cc1OC 66073635 VQBGLWOCHSFBGI-AWEZNQCLSA-N 314.341 2.994 0 1 DFAF CCc1ccc2c(c1)OC(C)(C)[C@@H](O)[C@@H]2N1CCCCC1=O 26830692 SRSRUUQVYGNMII-SJORKVTESA-N 303.402 2.835 0 1 DFAF C[C@@H]1CCCCN1CCn1cnc2c([nH]c3ccccc32)c1=O 20438292 OQUMZLNFIRTXMY-CYBMUJFWSA-N 310.401 2.752 0 3 DFAF O=C(Nc1cccs1)c1nc(-c2cccs2)[nH]c(=O)c1O 28820268 VBGFNEQSLWFVHW-UHFFFAOYSA-N 319.367 2.518 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)cc1 36270857 AUIYTQCQFPAFCD-WEAIQAELSA-N 313.397 2.734 0 1 DFAF CCOc1cccc(-c2nc(CN3CCCN(C)CC3)co2)c1 72102695 XWNRIEYCWFSYDO-UHFFFAOYSA-N 315.417 2.878 0 1 DFAF O=NN1[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 195410638 NQYAWVYAHULNLU-VGWMRTNUSA-N 319.320 2.585 0 1 DFAF Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1 149954439 YIGHELMLGRDHAA-CYBMUJFWSA-N 308.744 2.674 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C=C[C@@](C)(CC[C@@H]21)[C@@H]3O 144498624 HUQJLDLNVNPKBC-ZQYNSNHWSA-N 320.473 2.889 0 1 DFAF Fc1nc(Cl)ccc1-c1nc2c(S)nc(S)nc2[nH]1 587178137 RIEAPQVRBCYTLC-UHFFFAOYSA-N 313.770 2.785 0 1 DFAF Cn1nnc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1C(F)F 587127933 CESCCWBSKBUGDJ-UHFFFAOYSA-N 318.209 2.710 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2cc3c(cc2[nH]1)OCO3 587239562 LKOYIACNBOOPBP-UHFFFAOYSA-N 310.313 2.758 0 1 DFAF N[C@H](N=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089372 CBJIAQCPRDGROC-GFCCVEGCSA-N 303.272 2.822 0 1 DFAF COCc1cnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587411552 DGPOWODIJWNXAK-CYBMUJFWSA-N 304.371 2.887 0 1 DFAF CC(=O)C[C@@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2C1=O 957820215 FESPFEROHMNCHN-GOEBONIOSA-N 324.332 2.873 0 1 DFAF CCCCSc1nc(=N)[nH]c(C)c1I 1857538997 WJJAGZDFQRBERH-UHFFFAOYSA-N 323.203 2.694 0 1 DFAF CN(C)C(=O)Cc1c(-c2cccc(F)c2)nc2ccc(F)cn12 1772639237 SYSHDXMCNRYIFW-UHFFFAOYSA-N 315.323 2.910 0 1 DFAF O=C1CC[C@]2(c3ccccc3)OC[C@H]([C@@H](O)c3ccccc3)N12 5809977 GTDYMQIQQZTEQW-NZSAHSFTSA-N 309.365 2.594 0 1 DFAF CCOC(=O)/C(=C/c1cccc(F)c1)CSc1nncn1C 169308081 NDFGGUPYXLPASQ-KPKJPENVSA-N 321.377 2.693 0 1 DFAF Cc1ccccc1Cn1cc(COC(=O)NCC(C)C)nn1 203462216 LDLGIYDQQNERHN-UHFFFAOYSA-N 302.378 2.517 0 3 DFAF COc1cccc(F)c1[C@H]1SCC(=O)N1c1nccc(C)n1 3626424 MYZMZBJUFMADMF-CQSZACIVSA-N 319.361 2.711 0 1 DFAF CCN(CC)CCNc1[nH]cnc2c3cc(OC)ccc3nc1-2 6499417 SXIFQGBDNMXJSD-UHFFFAOYSA-N 313.405 2.825 0 1 DFAF COc1c(C)c2c(c(O)c1C/C=C(C)/C=C/C(=O)O)C(=O)OC2 29042397 CDBFUCVJNKRICB-PGWPIGLESA-N 318.325 2.509 0 1 DFAF CNC[C@@H]1CCC[C@]12C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@@]1(O)C2 2356727156 IOUDAGLGHSEPTG-OZILUUJQSA-N 307.478 2.704 0 1 DFAF O=C(NCc1ccco1)c1cccc(-c2ccc3nncn3c2)c1 61898835 NCXNUIPPSPBRDQ-UHFFFAOYSA-N 318.336 2.919 0 3 DFAF CSc1ncnc2ncn([C@@H]3COc4ccccc4CO3)c12 40862799 JCSAYQPFRRPHHH-LBPRGKRZSA-N 314.370 2.656 0 1 DFAF O=C1CCc2c(cccc2NC(=O)Cn2cnc3ccccc32)N1 84687489 QIRJJRZSEUVFKS-UHFFFAOYSA-N 320.352 2.560 0 1 DFAF NCc1noc(-c2nn(CCc3ccccc3)c3ccccc23)n1 40891525 ZXTLABBYSGWDFY-UHFFFAOYSA-N 319.368 2.788 0 1 DFAF Cc1ccn2c(=O)c(NC(=O)OCc3ccccc3)cnc2c1 95573791 VGEMAXOFNQLNBN-UHFFFAOYSA-N 309.325 2.752 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)s1 253837709 CPVVACBPWSHEPT-CQNJNVBKSA-N 319.426 2.796 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccnc4c1OCCC4)[C@@H](C2)C3=O 587435208 CKBWJRNVOPXHFA-UGSOOPFHSA-N 323.348 2.904 0 1 DFAF N=c1[nH]c2nc([C@@H]3C[C@H]3c3cccc(F)c3)nc-2c(Cl)[nH]1 587162555 WZCXPAUBVIBVJO-DTWKUNHWSA-N 303.728 2.781 0 1 DFAF COC(=O)c1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cn1 587090719 WJWOTXUQIKCEDS-SECBINFHSA-N 311.622 2.668 0 1 DFAF CCOC(=O)[C@@H](CC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401257 VDNYNAKKQWPJMU-SJKOYZFVSA-N 305.374 2.890 0 1 DFAF CC(=O)OC1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587527134 YPWSHLOSKAHAQB-UHFFFAOYSA-N 300.354 2.995 0 1 DFAF CCn1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(=O)OC)n1 587635843 OCZDKNYTPKZELC-UHFFFAOYSA-N 315.304 2.546 0 1 DFAF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1coc(C)n1 961322977 LHXRYUXZIDWKRQ-GOSISDBHSA-N 316.401 2.976 0 1 DFAF C[C@@H](NC(=O)c1cc2c(s1)CS(=O)(=O)C2)c1ccccc1 5083915 ICHYIYRGUPPLGT-SNVBAGLBSA-N 321.423 2.668 0 3 DFAF Cc1ccc(N[C@@H]2CCCN(C(=O)c3cnsn3)C2)cc1C 11937013 LBVHXJANIDONRE-CQSZACIVSA-N 316.430 2.872 0 3 DFAF O=C(NCC1c2ccccc2-c2ccccc21)C1CCNCC1 13864098 YALLSPQJAUWZEO-UHFFFAOYSA-N 306.409 2.915 0 1 DFAF COc1cccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)[C@@H]32)c1 169726046 FKUBDRJBQVSISP-HUUCEWRRSA-N 322.389 2.926 0 1 DFAF Cc1nc(CN=c2[nH]c3ccccc3n2Cc2ccccc2)no1 1857554205 UUWPYAYLFKSJOR-UHFFFAOYSA-N 319.368 2.810 0 1 DFAF CCN1CCC[C@H]1CNC(=O)c1cccc2c1SCCC2=O 6841512 LKBWNFFROIBIID-LBPRGKRZSA-N 318.442 2.579 0 1 DFAF C[C@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@@H]1C=C[C@@H]2C1 103030734 CRFMMWPHMKFOIU-DZDCQFRTSA-N 304.349 2.936 0 1 DFAF O=C(O)CCCc1ccc(NC(=O)Cc2ccccc2O)cc1 26576191 LBQSEUOVOFLWMN-UHFFFAOYSA-N 313.353 2.981 0 1 DFAF N=C(N)Nc1cc(C(=O)O)ccc1SCc1ccccc1 28713008 ILIBSJWWTPTIMK-UHFFFAOYSA-N 301.371 2.982 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc(OC)cc2)C1 61905239 OEGQKCSHPYRWHE-QGZVFWFLSA-N 305.374 2.501 0 3 DFAF COc1ccc(C[C@]2(O)c3ccccc3C3=NCCCCN32)cc1 28954294 BHGNAUNBIBVKJD-FQEVSTJZSA-N 322.408 2.939 0 1 DFAF Cc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1 28379030 COIXTVPWHVHINJ-UHFFFAOYSA-N 317.348 2.956 0 1 DFAF CC(C)CC(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356578645 ZNTRFYBQZJQJRD-INIZCTEOSA-N 300.402 2.811 0 1 DFAF CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@H](C)CC 34301122 IBZYPBGPOGJMBF-WTKQXPPDSA-N 323.433 2.944 0 1 DFAF in-vitro COC(=O)c1cc2cc(NCc3cnc4[nH]ccc4c3)cnc2[nH]1 148958334 GIKOLBWSCQNXAE-UHFFFAOYSA-N 321.340 2.838 0 1 DFAF O[C@@H](c1nc2c(Cl)cnc(Cl)c2[nH]1)C1CCOCC1 586912314 BXWCMWCMPKEHIN-SNVBAGLBSA-N 302.161 2.725 0 1 DFAF N=C(N)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587108145 IADIBRKWNYYXGR-UHFFFAOYSA-N 305.263 2.928 0 1 DFAF Clc1cnc(Br)c(-c2nc3cccnc3[nH]2)n1 587005163 AFSXTOAVDZXUCP-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(Cc1c(C)n[nH]c1C)[C@@H](C2)C3=O 587438824 IBSNPFPMVPPDNQ-KBXCAEBGSA-N 312.369 2.784 0 1 DFAF Cc1cc2c(cc1F)[C@@H](c1cnc(C(C)C)nc1N)NCC2 962373675 IRCLIQWITNAFQI-HNNXBMFYSA-N 300.381 2.865 0 1 DFAF COc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1 1857567380 JAGBOHHKOLYECV-UHFFFAOYSA-N 314.750 2.965 0 1 DFAF COc1ccc2sc(C(=O)N(C)CCn3ccnc3)cc2c1 1772656470 CGVBYSOSBDGPKT-UHFFFAOYSA-N 315.398 2.879 0 1 DFAF Cc1cc(C2=NNC(=O)S[C@@H]2C)cc2c1NC(=O)C2(C)C 13447644 BXUHVBWGUQKRBG-MRVPVSSYSA-N 303.387 2.774 0 1 DFAF C#CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166451152 SXGHKSKWGJUPDT-UHFFFAOYSA-N 319.364 2.597 0 1 DFAF Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1 1857649401 NZRMHFYQBPOOHK-UHFFFAOYSA-N 310.748 2.918 0 1 DFAF CCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1N 1591450 KMMQGMSHFNRJFK-UHFFFAOYSA-N 300.410 2.665 0 1 DFAF O=C(Nc1ccc(Br)cc1)O[C@@H]1CN2CC[C@H]1C2 58598659 OXEQYIPQOXHENY-JOYOIKCWSA-N 311.179 2.702 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(Cl)nc1)CN32 100041737 GOJWRHCDABBPFH-JFIBHDIVSA-N 318.804 2.774 0 1 DFAF O=C(O)C=CC[C@@H]1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356760816 OQZUXJCULSDFGH-KGLIPLIRSA-N 324.332 2.885 0 1 DFAF O=C(O)c1cc2c(=O)n(-c3ccccc3)c3ccccc3n2c1 34216347 GUVOXYJJZHZQBU-UHFFFAOYSA-N 304.305 2.942 0 1 DFAF N[C@@]1(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21 1911583329 BQXSZFZFURVMET-OAHLLOKOSA-N 317.186 2.798 0 1 DFAF COc1cc2c3c(c1OC)[C@]1(CCC=C[C@@H]1O)C[C@H]3N(C)CC2 14559056 SWVBJVFCHJFRAZ-FRIZHTMISA-N 315.413 2.585 0 1 DFAF biogenic CN1CCN(c2ccc3[nH]c(C(=O)c4ccccc4)nc3c2)CC1 45299879 ROBSAPBLDQSRBH-UHFFFAOYSA-N 320.396 2.546 0 1 DFAF COc1ccc(-c2csc(NC(=O)CCN(C)C)n2)cc1 40899764 PPMBOKMWOOCIRQ-UHFFFAOYSA-N 305.403 2.709 0 1 DFAF CCc1cnc(NC(=O)C(C)(C)CC)cc1CN1CCOCC1 45259728 YUXHSFFVUBPHAA-UHFFFAOYSA-N 319.449 2.851 0 1 DFAF CC[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(C(C)C)c2=O)N1 82207951 HXKRNGJIVMILMT-GFCCVEGCSA-N 322.453 2.643 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)ncc2[nH]1 587095124 YFAHAZZCJQAHJQ-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@H](CCCSC(C)=O)[C@@H](C2)C3=O 587454483 ZYAJCTMFZNJQQP-CHWSQXEVSA-N 306.383 2.871 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@@H]2O 587606704 FKEMRQJTSUIQEV-RLFYNMQTSA-N 312.321 2.637 0 1 DFAF CN1CCN(c2ccc3nc([C@@H]4C[C@H]5C=C[C@@H]4C5)[nH]c3c2)CC1 587966394 FBUJBDDPGBDYFP-SQWLQELKSA-N 308.429 2.994 0 1 DFAF O=C(O)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025336 LOAVZUOYUHAZPZ-UHFFFAOYSA-N 324.412 2.694 0 1 DFAF Oc1nncc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12 587175439 UBYNKGLAGDPLOS-UHFFFAOYSA-N 303.684 2.999 0 1 DFAF CN(C)CCCNC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876177 MBEPMNOVBXCREN-UHFFFAOYSA-N 320.393 2.469 0 1 DFAF CCOC(=O)C1([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587441238 JLZNTGFWUHZZDT-SJKOYZFVSA-N 316.353 2.545 0 1 DFAF CC1(C)C[C@]2(CC(=O)N1)c1c(F)cccc1C[C@@H]1CCCN12 963106988 NPZJIQVQXVPLEW-SCLBCKFNSA-N 302.393 2.730 0 1 DFAF C[C@H](NC(=O)c1cc2c(s1)CS(=O)(=O)C2)c1ccccc1 5083902 ICHYIYRGUPPLGT-JTQLQIEISA-N 321.423 2.668 0 3 DFAF COC(=O)c1nn(C(=N)c2ccc(Cl)cc2)c2c1CCC2 5813529 DOXXTSWCXKANMT-UHFFFAOYSA-N 303.749 2.685 0 1 DFAF CC[C@@](O)(C(=O)NC1C2CC3CC(C2)CC1C3)C(F)(F)F 13804026 WNDQVYGCIFRESC-SUVMXPCQSA-N 305.340 2.631 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@@]3(O)c4ccccc4N(C)[C@@H]23)cc1 1857570471 PEZGUXRMFBFIPM-VQTJNVASSA-N 322.408 2.895 0 1 DFAF CCOC(=O)Nc1cc2ncc(-c3ccccc3)nc2c(N)n1 26827727 MJGZXQYSOYOKFE-UHFFFAOYSA-N 309.329 2.842 0 1 DFAF C[C@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(Cl)c(c32)S1 27096118 KNCDBTDQEPPSPB-YFKPBYRVSA-N 313.737 2.986 0 1 DFAF CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cn1)c1ccccc1 140783132 PBMXSWXNOLAVJN-HNNXBMFYSA-N 313.357 2.579 0 1 DFAF NC[C@@H]1C[C@]1(C(=O)N1CCCc2ccccc21)c1ccccc1 29128045 NUAPUMDPHIFPBC-PXNSSMCTSA-N 306.409 2.882 0 1 DFAF Cc1c(C(=O)NCC2CC2)sc(=O)n1Cc1cccc(F)c1 61897705 NCMIAMZETPMXLL-UHFFFAOYSA-N 320.389 2.545 0 3 DFAF O=C(c1ccccc1F)N1C[C@H]2C(c3ccccc3)=NO[C@H]2C1 74379329 PCRVFVZNTRSORZ-ZBFHGGJFSA-N 310.328 2.701 0 3 DFAF CN(C)C(=O)N[C@H](c1ccc(C(F)(F)F)cc1)c1cnccn1 72103266 DFZCPUIYHNUZDZ-CYBMUJFWSA-N 324.306 2.856 0 1 DFAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(C)c1O 85648705 UWOCAPHKEVQLDY-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic,in-vitro CN(C)c1ccc(-c2nc3cccc4c(=O)[nH]nc([nH]2)c34)cc1 299860620 JLIDBTZRYNIVJW-UHFFFAOYSA-N 305.341 2.532 0 1 DFAF COc1cc2c3c(c1)O[C@H](CCn1nc(C)cc1C)[C@@H](C2)C3=O 587432840 SEPHFUIWRFGAAH-HUUCEWRRSA-N 312.369 2.715 0 1 DFAF CC(=O)N[C@@H](Cc1nc2ccc(O)cc2[nH]1)c1ccc(C)cc1 587216742 LCJDKZAWYWLPOV-INIZCTEOSA-N 309.369 2.997 0 1 DFAF O=C(O)c1ccccc1/C=C/c1nc2cnc(Cl)[nH]c-2n1 586878932 ILTNZMYUDJDHCJ-AATRIKPKSA-N 300.705 2.827 0 1 DFAF O=[S@](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)CC1CC1 586960223 VFLPTWQSDUSLDW-SFHVURJKSA-N 304.202 2.923 0 1 DFAF COc1cncc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c12 587043712 UROVNQCHEICNMK-JTQLQIEISA-N 320.418 2.587 0 1 DFAF COc1cncc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091529 KURHPIOBJAHNPU-UHFFFAOYSA-N 324.262 2.970 0 1 DFAF Cc1nc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc2cc1Br 586907134 SLKIVLQUGMJCDS-ZETCQYMHSA-N 324.178 2.838 0 1 DFAF C[C@H]1CCc2nc([C@H]3c4c(cnn4C)CCN3C)sc2C1 963954968 NGBLPYLBGCHSIL-ZUZCIYMTSA-N 302.447 2.579 0 1 DFAF CC(=O)N[C@@H]1C(=O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 17140520 JDYAEPOVCTZWTD-RLLQIKCJSA-N 322.408 2.878 0 1 DFAF C[C@H](Oc1ccc(Cl)cc1)C(=O)O[C@@H]1CN2CCC1CC2 29462245 BWPLDGQUFBEEKZ-XHDPSFHLSA-N 309.793 2.745 0 1 DFAF CN1CCO[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 2356505315 AAXFWENLIKGYNS-QGZVFWFLSA-N 311.381 2.650 0 1 DFAF CN(C)CCCNC(=O)c1cccc2c1-c1ccccc1C2=O 28817499 ZJDKBVXHRQBZHN-UHFFFAOYSA-N 308.381 2.580 0 1 DFAF CN(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 36271121 CNOYGCOPXSTHED-CAOSSQGBSA-N 306.837 2.995 0 1 DFAF COc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 71317674 PNABLTRRQFJWPY-UHFFFAOYSA-N 320.352 2.987 0 1 DFAF CN1c2ccccc2[C@@H]2c3c(O)ccc(O)c3C=C([N+](=O)[O-])[C@H]21 254142566 FBORASWGOQAZHS-IAGOWNOFSA-N 310.309 2.679 0 1 DFAF COc1ccccc1[C@@H]1Cn2ccnc2CN1Cc1c[nH]nc1C 299850408 DBZUXHHWDPLNMS-INIZCTEOSA-N 323.400 2.680 0 1 DFAF CN(C)C(=O)Cc1nc2ccc(OCc3ccccc3)cc2[nH]1 587197117 JEEQCAVZLUYTSF-UHFFFAOYSA-N 309.369 2.773 0 1 DFAF COC(=O)c1cc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2cn1 586897616 HAGAXDKXQWEHQO-UHFFFAOYSA-N 323.352 2.996 0 1 DFAF O=C1CCc2cc3nc(Cc4csc5nccn45)[nH]c3cc2N1 587040003 JIKKMGGKXGCFFS-UHFFFAOYSA-N 323.381 2.748 0 1 DFAF Cc1ccc(NC2(c3nc4c[nH]c(=N)[nH]c-4n3)CCCC2)cc1 587237269 PLBPWUYEAGNPIK-UHFFFAOYSA-N 308.389 2.907 0 1 DFAF Cc1nc2nc(O)nc(O)c2cc1Cc1c(F)cccc1F 587367974 DRNFARCJYIKZAZ-UHFFFAOYSA-N 303.268 2.613 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(-n2cnnc2)cc1 587652759 INMUZCMZZFADAA-UHFFFAOYSA-N 323.743 2.620 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc(Cl)cn1)O2 587380974 ZCGHNNAABJVKQN-HNNXBMFYSA-N 303.749 2.901 0 1 DFAF COC(=O)C[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400745 SQOKEQSHKGLVEN-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF O=c1[nH]c2cc(Cl)c(Cl)c(Br)c2nc1O 13743965 TZUFMHIHPVXUGD-UHFFFAOYSA-N 309.934 2.698 0 1 DFAF COc1nc2c3c(ccc2c(OC)c1CC(=O)C(C)C)OCO3 14618559 JNSVENVWIBKRQR-UHFFFAOYSA-N 317.341 2.748 0 1 DFAF biogenic,in-vitro CC[C@H](C)NC(=O)CN1C(=O)[C@@H](CC)Sc2ccccc21 220028 WFKAWVDIHYILGQ-WCQYABFASA-N 306.431 2.819 0 3 DFAF Nc1ncc2ncnc(Nc3cccc(Br)c3)c2n1 3815100 SJVLDEFAHRZRJJ-UHFFFAOYSA-N 317.150 2.508 0 1 DFAF CCOC(=O)[C@H]1[C@@H](c2ccc3c(ccn3C)c2)C[C@@H]2CC[C@H]1N2 27551416 BJTGUIKOBLWLCF-LHHMISFZSA-N 312.413 2.966 0 1 DFAF O=c1c2c3c(sc2nnn1-c1ccc(F)cc1)CCCC3 64521197 SLRWKEFHAZFTPZ-UHFFFAOYSA-N 301.346 2.860 0 1 DFAF NC1CCC(C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1 58583499 WHXKGHDWNQPZNP-UHFFFAOYSA-N 319.792 2.638 0 1 DFAF in-vitro CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H]2CCCN2)n1 27518859 IDFVNPSHFXIKMI-WBVHZDCISA-N 324.428 2.745 0 1 DFAF CC(=CC(=O)O)C=C(C)CCCCCC[C@@H]1OC(=O)[C@@H]1CO 2356817253 DJCXVFBEHFTGPG-CABCVRRESA-N 310.390 2.838 0 1 DFAF Nc1ccc2c(-c3ccccc3)cc(N3CCOCC3)nc2n1 32063607 VPFLCXVZVOLILN-UHFFFAOYSA-N 306.369 2.716 0 1 DFAF NC(=O)c1ccc(NCc2cccc(Cl)c2)c2cncnc12 143808062 WSEAJWAXWQGKPA-UHFFFAOYSA-N 312.760 2.994 0 1 DFAF CCC[C@H]1C2=C(CCC3=C(C[C@H]1CC)C(=O)OC3)[C@@H](O)OC2=O 141804437 FRFYHTXSRJUMDP-HSOHIQCKSA-N 320.385 2.638 0 1 DFAF CC(C)C[C@H](O)c1nc2c(F)cnc(Br)c2[nH]1 586900738 KPRUVXYWMCEFIA-ZETCQYMHSA-N 302.147 2.939 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cncc(Cl)n1)[C@@H](C2)C3=O 587420811 JGQNDTUOLYOTPV-BJOHPYRUSA-N 302.717 2.627 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(OC)ncc3[nH]2)cc1 587937553 PFUSDSRRGJQCLT-QFYYESIMSA-N 313.357 2.812 0 1 DFAF CSc1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587027864 ILLVJFRXVGUVBZ-UHFFFAOYSA-N 304.400 2.671 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)N(C)C[C@@H]1C)[C@@H](C2)C3=O 587435396 GCOMVRIIZZTODK-KSSIRIBKSA-N 301.386 2.542 0 1 DFAF CCC[C@@]1(C2CCNCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438722 HKZLIFNJQOTIMV-BEFAXECRSA-N 315.413 2.981 0 1 DFAF O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1 1772576212 XGBWNQAIFWUOON-HJWRWDBZSA-N 307.309 2.809 0 1 DFAF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccccc2)[C@H]1C 169714783 YBSGHBBOEYZGSD-XHDPSFHLSA-N 315.369 2.904 0 1 DFAF Cc1nc2ccc(C(=O)N3CCNCC3)cc2n1C1CCCC1 206496189 OGBCUQGEFGFIBP-UHFFFAOYSA-N 312.417 2.505 0 3 DFAF COc1ccc(O)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 13474161 UGZSOJRBUSIFTA-UHFFFAOYSA-N 318.325 2.658 0 1 DFAF CN(C)CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O 28228322 ZPQWYCVXUYTDRO-UHFFFAOYSA-N 302.761 2.651 0 1 DFAF CCOC(=O)c1cc2cc(N(C(C)=O)C(C)=O)ccc2s1 1655814 YWCWYJPBSQOIBT-UHFFFAOYSA-N 305.355 2.977 0 1 DFAF O=C1CC[C@@]2(c3ccccc3)OC[C@@H]([C@@H](O)c3ccccc3)N12 6575590 GTDYMQIQQZTEQW-WDSOQIARSA-N 309.365 2.594 0 1 DFAF CCC1=Nc2ncnn2[C@@H](c2ccc(F)cc2)/C1=C(/O)OC 103886952 OWUUVQKYSCUGFH-BSHRGCEOSA-N 302.309 2.919 0 1 DFAF CCC(=O)Nc1ccc(OC[C@@H](O)[C@H](C)NC(C)(C)C)cc1 28769626 QNPQGSUIPBQCCG-SWLSCSKDSA-N 308.422 2.551 0 1 DFAF C[C@]12C[C@H](O)[C@H](N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356474407 QPRBHGIRKWZUFJ-KNLOAGOXSA-N 305.462 2.896 0 1 DFAF CCN1C[C@@H](C)O[C@@H]2Cc3c(SC)ccc(OC)c3C[C@@H]21 27548873 NLMWDRHENFXPFG-DIOULYMOSA-N 307.459 2.994 0 1 DFAF CC(C)(C)[C@](O)(C[C@@H](O)c1ccc(Cl)cc1)Cn1cncn1 2356856678 SCQIVKOIYXXGEW-ZBFHGGJFSA-N 323.824 2.832 0 1 DFAF COc1cc([C@H]2CC(=O)c3c(cc(O)c(C)c3O)O2)ccc1O 213830512 OITGKZXQKMPATO-CYBMUJFWSA-N 316.309 2.827 0 1 DFAF CCOC(=O)[C@H]1c2[nH]c3ccc(OC)cc3c2[C@@H]2CCN1C2 40776029 RFZWVABYIIVIJU-QLJPJBMISA-N 300.358 2.584 0 1 DFAF CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccsc1 40872505 VTPJJZUROQPVKN-CYBMUJFWSA-N 314.428 2.705 0 1 DFAF Cc1cc(N2CCCN(c3nc(C)nc(C)c3C)CC2)ccn1 91486467 HVLLXKABRSFYDI-UHFFFAOYSA-N 311.433 2.822 0 1 DFAF Cc1ccc(N2CCn3c2nnc(-c2cccs2)c3=O)cc1 473084682 TXUIIGDJOZYKPA-UHFFFAOYSA-N 310.382 2.827 0 1 DFAF CCN(CC)Cc1nc(O)c2c(C)nn(-c3ccccc3)c2n1 653820986 CVZHFLWZATXHKW-UHFFFAOYSA-N 311.389 2.671 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CCCCN(C)C)[C@@H](C2)C3=O 587427680 FCCYAXDQQACGMP-KBXCAEBGSA-N 303.402 2.933 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(C(C)=O)n1)[C@@H](C2)C3=O 587436693 UJBMXFNAXFQQNR-DJJJIMSYSA-N 323.348 2.956 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(N)sc31)O2 587413298 GPRIEQPCVOQAGO-INIZCTEOSA-N 315.398 2.813 0 1 DFAF C[C@]1(c2ccc(F)c(O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962891534 BYAHOFAVEHEKPD-WMLDXEAASA-N 319.307 2.533 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(C)Cn1ccc(=O)c2ccccc21 963074990 YXXYAZUIQQWKOP-FQEVSTJZSA-N 319.408 2.766 0 1 DFAF NCc1cnc(S(=O)(=O)c2ccc3ccccc3c2)s1 1857534785 KZRWEQFGGQHQBJ-UHFFFAOYSA-N 304.396 2.588 0 1 DFAF Cc1ccc(NS(C)(=O)=O)c2c1[C@H](c1c[nH]cn1)CCC2 13580210 KOIYXDHDIOIQBW-LBPRGKRZSA-N 305.403 2.558 0 1 DFAF CS[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)S[C@@H]3C)cc21 13885756 WCUCXBDHUGVLOF-UOWDBTKRSA-N 321.427 2.766 0 1 DFAF CN(CCN1CCN(c2ccccc2)CC1)c1cccc(O)c1 169339898 JJMOUOBHGDGIIT-UHFFFAOYSA-N 311.429 2.651 0 1 DFAF C[C@@]12Cc3ccccc3[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1 1857557873 WKEZJMJNKWJEEV-RVKKMQEKSA-N 308.337 2.694 0 1 DFAF O=c1c2ncnn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1 1857755573 DYNRWBUPOPGYFI-UHFFFAOYSA-N 321.315 2.580 0 1 DFAF CS[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)S[C@@H]3C)cc21 1488558 WCUCXBDHUGVLOF-NXSYQRQQSA-N 321.427 2.766 0 1 DFAF CC[C@@H](C)CCCCCCCCC(=O)N[C@@H]1CC(=O)NC1=O 2356323455 LCKMULXMUGZXNI-ZIAGYGMSSA-N 310.438 2.685 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2CC[C@@H]1C2 3787780 GCEUBBGDHJJDSY-AEIGPULVSA-N 316.401 2.959 0 1 DFAF CC(C)CCCc1nc2c([nH]1)C(=O)N(C)C1=N[C@H](C(C)C)CN12 3916031 KKECCKBNNBKYMQ-LBPRGKRZSA-N 317.437 2.675 0 1 DFAF Cc1ccccc1[S@](=O)Cc1ccc(C(=O)NC2CC2)o1 6895387 VABCCLFMIYIJCK-NRFANRHFSA-N 303.383 2.788 0 3 DFAF CN(C)CC[C@H]1CN(C)C(=S)c2cc3ccccc3nc2O1 26277561 OQUUZFCNXVZURW-ZDUSSCGKSA-N 315.442 2.555 0 1 DFAF COc1ccc2c3ncn(Cc4ccccn4)c(O)c-3nc2c1 101960874 NZTNQFXKRJASEH-UHFFFAOYSA-N 306.325 2.694 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C)c(F)c2)C1 61907171 XUYVPMKCSNZFLM-KRWDZBQOSA-N 307.365 2.940 0 3 DFAF CNc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 210699100 AUNUSCYKJZETFS-SNVBAGLBSA-N 310.361 2.882 0 1 DFAF O=c1cnnc2n1-c1ccc(Oc3ccccc3F)cc1CC2 40901467 TYIBUGIBVXYGQI-UHFFFAOYSA-N 309.300 2.658 0 1 DFAF Cc1nsc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1 96178151 KPLCNCWETOEINY-UHFFFAOYSA-N 312.354 2.854 0 1 DFAF CCN(CC)c1nc(Nc2cccc(OC)c2)c2cn[nH]c2n1 96928457 HGLBJEIAVUCWNG-UHFFFAOYSA-N 312.377 2.951 0 1 DFAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(N)ncc2[nH]1 587927508 RVTMHFNXWZVZCW-NSHDSACASA-N 312.373 3.099 0 1 DFAF CCn1cc(Br)c(Cc2nc3cccnc3[nH]2)n1 587000691 PJKQKUBVGRNMHP-UHFFFAOYSA-N 306.167 2.528 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CCn1nc(C)cc1C)[C@@H](C2)C3=O 587432839 SEPHFUIWRFGAAH-CABCVRRESA-N 312.369 2.715 0 1 DFAF Cc1cc(F)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586966280 DMQXQKMTHMOLQY-UHFFFAOYSA-N 306.322 2.504 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4nc(C)nn14)[C@@H](C2)C3=O 587437016 VLVPZRMOGIHZLH-KPZWWZAWSA-N 321.336 2.535 0 1 DFAF Clc1c(-c2nc3cncnc3[nH]2)ccnc1Br 587007236 OTVRPYIEKBNSPA-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)nsc1N)O2 587415331 REOFSPRBABTNGC-HNNXBMFYSA-N 303.387 2.805 0 1 DFAF CN1CCN(C2=Nc3cccnc3Sc3ccccc32)CC1 13734580 QWVMUCNKNQTBRW-UHFFFAOYSA-N 310.426 2.872 0 1 DFAF O=C(CSc1nc2ccccc2[nH]1)c1cc(O)cc(O)c1 13782386 UXXUSVXWDNXADV-UHFFFAOYSA-N 300.339 2.949 0 1 DFAF CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21 13824780 PPSWAMSRKUPOBQ-UHFFFAOYSA-N 314.776 2.840 0 1 DFAF CN1[C@H]2Cc3c([nH]c4ccccc34)[C@@H]1Cc1c(CO)cncc12 14584562 XRKAIHKLHVEHOM-ROUUACIJSA-N 305.381 2.882 0 1 DFAF CC(C)(CO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 169700019 TTXRSZTUJKVNSM-UHFFFAOYSA-N 300.358 2.733 0 1 DFAF C[C@H](Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccncc1 1857561949 IMKBLHYHDBBTHT-NSHDSACASA-N 317.356 2.983 0 1 DFAF Cc1cccc(-c2nc(N=c3cc[nH]cc3F)c3cccn3n2)n1 1857763211 SLMLHNHQKOPWPC-UHFFFAOYSA-N 320.331 2.799 0 1 DFAF O=C(O)/C(=C/c1ccc(Cl)cc1)CCCP(=O)(O)O 1857770497 UQPIBMDOCDHGNQ-CSKARUKUSA-N 304.666 2.766 0 1 DFAF COc1ccc(C[C@@H]2Cc3ccccc3CC(=O)N2)cc1OC 1650711 NISMXJKFRUYLNV-MRXNPFEDSA-N 311.381 2.530 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)C[C@@H]2Nc3ccccc3NC2=O)[C@@H]1C 13147283 KXUMMGRAULKKMW-ZWUHOBOKSA-N 315.417 2.750 0 1 DFAF O=C1C[C@@](O)(c2nccc3c2[nH]c2ccccc23)c2ccncc21 14638076 DVZQCYRQASRYPN-IBGZPJMESA-N 315.332 2.933 0 1 DFAF biogenic CC(C)N1CCC(c2nc3c(C(N)=O)cc(Cl)cc3[nH]2)CC1 40391465 ZSACYEJSTFTIBG-UHFFFAOYSA-N 320.824 2.903 0 1 DFAF Cc1cccc(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)c1 40430056 SSUJOPIJDWYBRA-DHDCSXOGSA-N 302.337 2.789 0 1 DFAF CCC(C)(C)NC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101506247 SLDMIGSIUMMIOY-CMPLNLGQSA-N 300.324 2.822 0 1 DFAF O=C1NN=C([C@H]2CCc3nc(-c4ccccc4)oc3C2)[C@@H]2C[C@H]12 139405032 SESDLRSMCXMCKI-XQQFMLRXSA-N 307.353 2.568 0 1 DFAF COc1ccccc1[C@H]1NC(=S)N=C2c3ccccc3C(=O)[C@@H]21 169726042 OFBNPRPBRGQWLE-GOEBONIOSA-N 322.389 2.926 0 1 DFAF COCc1cccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c1 299826253 ZUYZYWJEYWDGSL-UHFFFAOYSA-N 322.368 2.891 0 1 DFAF N[C@@H](N=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883304 AROFQONDGIMHGM-HDINQQKLSA-N 310.357 2.925 0 1 DFAF N=C(N)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587084733 RZXKYQAJDICTEK-UHFFFAOYSA-N 311.776 2.975 0 1 DFAF Fc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587127803 AXGIMAHOGDJYJM-UHFFFAOYSA-N 304.235 2.744 0 1 DFAF Cc1ccc(/C=C/c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1F 587146476 MZKAXDFEDBBUNX-SNAWJCMRSA-N 303.728 2.988 0 1 DFAF Cc1nc(N(C)C)ncc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587195298 SYHXNJKFCCZBTJ-UHFFFAOYSA-N 322.294 2.808 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587235699 QDQZONXQEWMFBB-UONOGXRCSA-N 319.364 2.643 0 1 DFAF CCOC(=O)[C@@H]1[C@H]2C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@H]21 587397909 BXXFFEIGDYZDFX-UIZQKCRPSA-N 315.369 2.500 0 1 DFAF CCC[C@]1([C@@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443329 ONDZBQYKCUYLPV-CRPGXEFLSA-N 318.369 2.791 0 1 DFAF COC(OC)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587793324 NNHHZMCMSKXWAE-JMCQJSRRSA-N 318.186 2.782 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(CO)cc3[nH]2)cc1 587937144 NJYACBSVCHUBNW-DIFFPNOSSA-N 312.369 2.901 0 1 DFAF C=CS(=O)(=O)N1CCN(c2ccc(C3CCC3)cc2)CC1 618020284 YKFNRRYZRLBPTK-UHFFFAOYSA-N 306.431 2.549 0 1 DFAF CN1CCC[C@@]2(C1)c1cccc(Br)c1CCN2C 963279694 IXXUTYSIJIHPQV-OAHLLOKOSA-N 309.251 2.858 0 1 DFAF CNC(=S)NC[C@@H]1CCc2ccc3ccc(OC)cc3c21 1857648030 BFMFHHBVYCVTTH-ZDUSSCGKSA-N 300.427 2.972 0 1 DFAF NC(=O)CN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21 253113 BIDBOHKVBCSAHN-OAHLLOKOSA-N 312.394 2.742 0 1 DFAF COc1ccccc1CNC(=O)c1cc(C)c2cnccc2n1 6522109 UMJCHFUQCWKZQE-UHFFFAOYSA-N 307.353 2.877 0 1 DFAF c1ccc2sc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2c1 114086243 VUSUESCSIUWQMT-INIZCTEOSA-N 314.414 2.559 0 1 DFAF C1CC[C@H]([C@]23C[C@@H]4NCCC[C@@H]4[C@H](C[C@@H]4CCCN[C@@H]42)C3)NC1 2356491396 JOSSASDJERAIAI-QEXSQPQCSA-N 317.521 2.665 0 1 DFAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C[C@@H](C)N 114100120 ARNSSMCWKURDRH-CQSZACIVSA-N 320.433 2.570 0 1 DFAF CN[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 66065862 PPPXYPPFQFAPMY-RRQVMCLOSA-N 301.430 2.807 0 1 DFAF COc1cc2c(cc1O)-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 13451324 NWCGFAYLTGJNLQ-GFCCVEGCSA-N 311.337 2.539 0 1 DFAF biogenic COc1ccc([C@@H]2C[C@@H](O)c3c(O)cc(OC)cc3O2)cc1 238789567 LEJOTQCXYGTEDX-CABCVRRESA-N 302.326 2.967 0 1 DFAF COC(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566623 WOCNIDVDNMVIQU-UHFFFAOYSA-N 324.336 2.784 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccnn1 587587564 OLJQTDDAKHEBQQ-MAUKXSAKSA-N 320.304 2.885 0 1 DFAF O=C(CCCc1nc2ncc[nH]c-2n1)c1ccc(Cl)cn1 587081324 NXFFZWNAMBETJC-UHFFFAOYSA-N 301.737 2.559 0 1 DFAF CCOC(=O)C(C)(C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444512 ZYDJZXGIWORGDU-KZULUSFZSA-N 318.369 2.791 0 1 DFAF COc1c(F)ccc(F)c1-c1nc2ccc(C(N)=O)cc2[nH]1 587133403 VJNXMKWUZZTJMB-UHFFFAOYSA-N 303.268 2.616 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1ccnn1C)N(C)[C@@H](C)C2 962625022 LKXLDTCBWRITCV-SGTLLEGYSA-N 315.417 2.577 0 1 DFAF CC[C@@H](C)n1nccc1[C@H]1NCCc2c1c(C(C)C)nn2C 962915895 VYADJVUXZZJHJH-SJKOYZFVSA-N 301.438 2.946 0 1 DFAF CN1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1 207513683 SHCJBNSBCOTTNS-UHFFFAOYSA-N 322.334 2.914 0 1 DFAF Cc1cc(C)nc(NN/C=C2\C=NN=C2c2ccc(F)cc2)n1 13132446 RJAVQQUMKBIPCN-UKTHLTGXSA-N 310.336 2.522 0 3 DFAF O=C(NC1CC1)c1ccc2c(c1)Oc1ccccc1S2(=O)=O 13606063 WTDQBJOLASHHIR-UHFFFAOYSA-N 315.350 2.517 0 1 DFAF O=C(O)c1ccc(-n2cc(C(=O)O)c(C(F)(F)F)c2)cc1O 200827348 RXHHOWHOELYBLZ-UHFFFAOYSA-N 315.203 2.598 0 1 DFAF COc1cccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1N 13474162 AZVCYRZQSOTKPI-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF O=C1NC(=O)[C@]2(CCSc3c(Cl)cc(Cl)cc32)N1 26497613 LTLGHSPLGIWALR-LLVKDONJSA-N 303.170 2.524 0 1 DFAF Cc1ccc(C(=O)N[C@H]2CCN3[C@H](C)CCC[C@@H]3C2)c(O)c1 26277426 RNSTVLCUPMLURT-QLFBSQMISA-N 302.418 2.836 0 1 DFAF COc1ccc(NC(=O)COc2ccc3[nH]c(=O)ccc3c2)cc1 28867836 NTADNXYOBNCWPR-UHFFFAOYSA-N 324.336 2.554 0 1 DFAF COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@@H](C2)N(C)CC3 14948101 VRFVDWALYCNYTM-GFCCVEGCSA-N 313.353 2.984 0 1 DFAF biogenic C[C@@]1(O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)CO 49601509 NICDFCNOCPZHTJ-XTZSBGGHSA-N 308.462 2.867 0 1 DFAF in-man COc1ccc2c(c1)[C@H](/C=C\c1ccccc1)[C@H]([C@@H](O)CO)O2 195488265 UESHQFMAZLOOKG-GYLGZGIHSA-N 312.365 2.606 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)C=C[C@H]1CCN3CCC2 238743747 RGJYHDWYZZGGRV-DOXZYTNZSA-N 315.413 2.839 0 1 DFAF CCOC(C)(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1OC 238737502 FDSZVBRTPOKINN-OAHLLOKOSA-N 306.358 2.520 0 1 DFAF O=c1nc(N2CCOCC2)oc2ccc(-c3cccs3)cc12 653687098 OMZKKEUUUYOPBM-UHFFFAOYSA-N 314.366 2.753 0 1 DFAF COc1nc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1C 587380666 WYSSFVAWOWSTOM-LLVKDONJSA-N 321.764 2.679 0 1 DFAF O=C(O)c1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1F 587090729 WRDUKSLVKDOVIB-UHFFFAOYSA-N 307.231 2.935 0 1 DFAF CS(=O)(=O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587054172 MCOINPCHKKPTAE-UHFFFAOYSA-N 322.773 2.992 0 1 DFAF COc1cccc(C)c1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587786220 JGAPRZJPNVUVST-UHFFFAOYSA-N 309.325 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cn1nnc3ccccc31)O2 587390370 GWLJJPCAYVXHMW-SFHVURJKSA-N 322.368 2.746 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2c(Cl)ccnc2[nH]1 587783341 PAFXOMMHQXXFBN-UHFFFAOYSA-N 301.733 2.994 0 1 DFAF COC(=O)C(=O)C[C@@]1(C(C)(C)C)NCCc2c1sc(C)c2C 963029246 RGTLCBNNIYGMQC-QGZVFWFLSA-N 323.458 2.884 0 1 DFAF Cc1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1 28391119 DCSBXOVVLXDJFF-UHFFFAOYSA-N 317.348 2.956 0 1 DFAF COc1cc2c(cc1O)-c1cc3cc(O)c(OC)cc3c[n+]1CC2 14682005 JINZPDPFJUIUQY-UHFFFAOYSA-O 324.356 2.779 0 1 DFAF biogenic,in-vitro CC(C)(CO)CCCCNC(=O)CCCCC(C)(C)CO 28567659 YZALCABZQQRLJS-UHFFFAOYSA-N 301.471 2.870 0 1 DFAF O=C(O)c1cn(C/C=C/c2cccnc2)c2c(F)cccc2c1=O 71331722 KQIYXIDUQYTXCE-HWKANZROSA-N 324.311 2.947 0 1 DFAF C[C@]1(c2cccc(NC(=O)C3CCCCC3)c2)COCC(N)=N1 117498719 PDHHJYGLWOXDCA-GOSISDBHSA-N 315.417 2.808 0 1 DFAF O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1COc2ncccc21 205620614 AUTYGILTJMPOGA-ZDUSSCGKSA-N 322.286 2.893 0 1 DFAF OCC[C@@H]1CCCCN1c1ncnc2[nH]c3ccc(O)cc3c12 221382847 IWRXFAGPRZXORH-NSHDSACASA-N 312.373 2.558 0 1 DFAF COc1ccc(O)c(-c2cc(=O)c3c(O)cc(O)cc3o2)c1 225379305 QVWMWAQFMBMYAB-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF Brc1ccc(NCCc2nc3ncc[nH]c-3n2)cc1 586995416 GSSQTNWOUHLFED-UHFFFAOYSA-N 318.178 2.722 0 1 DFAF NC(=O)c1cccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587175500 UYYKWWCPELMTCA-UHFFFAOYSA-N 308.316 2.873 0 1 DFAF C[C@@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)N(C)C 587191948 PNDYBXDYYLZNOF-LURJTMIESA-N 317.618 2.866 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccn(CC(F)F)n1)O2 587383606 UAIYEHPCFPOIFG-CYBMUJFWSA-N 307.300 2.745 0 1 DFAF COC(=O)C[C@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443865 QCSFFOVDMLVJES-ZEWFUEFWSA-N 316.353 2.545 0 1 DFAF COC(=O)c1coc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587451950 CDBKNMHAGRDEEK-BDJLRTHQSA-N 314.293 2.564 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@](C)(CC(=O)C3(C)CC3)c3cccc1c32 963017638 DBSHGKDHUGJQMY-BUXKBTBVSA-N 312.413 2.714 0 1 DFAF O=C(c1ccccc1)N1CCC(O)(c2cc3ncccc3[nH]2)CC1 1857613586 REZSJZHHCDZQGR-UHFFFAOYSA-N 321.380 2.687 0 1 DFAF CC(=O)c1ccc([C@H](O)C(F)(F)C(=O)c2ccccn2)cc1 1857767844 IFXHTEGDCFOFMO-AWEZNQCLSA-N 305.280 2.836 0 1 DFAF CO[C@@H]1Oc2cc(O)ccc2[C@H]2Oc3cc(OC=O)ccc3[C@@H]21 2356494448 DOEDQEULWVUKQY-GVDBMIGSSA-N 314.293 2.510 0 1 DFAF C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1CCC2=O 2356695142 VKBJORLECFCFBA-JZWNXDISSA-N 306.446 2.930 0 1 DFAF CC1(C)CC(O)CC(C)(C)N1C[C@H](O)COCc1ccccc1 4263233 ZZPQREZTAFKUBA-KRWDZBQOSA-N 321.461 2.578 0 3 DFAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1 61926235 WPZYGTIRLAZZQH-HNNXBMFYSA-N 318.417 2.558 0 3 DFAF CC1(C)CC(O)CC(C)(C)N1C[C@@H](O)COCc1ccccc1 4263234 ZZPQREZTAFKUBA-QGZVFWFLSA-N 321.461 2.578 0 3 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=O)NC2=O 6482530 IECROBYLYFHSPC-HVVPCYGRSA-N 317.429 2.563 0 1 DFAF COc1ccc([C@@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2C=C[C@H]1C2 100654124 JWPLOWRXWAAKTQ-ATVPRXPUSA-N 314.385 2.735 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2 28099545 CQUQLNPTLBKCDF-HJIFLFLRSA-N 309.793 2.934 0 1 DFAF C[C@H](O)CCCCC[C@@H]1C[C@@H](O)[C@H](Cc2ccccc2)N1C 2356806568 AGVBGMYMFOZECS-WZGPROSRSA-N 305.462 2.994 0 1 DFAF CC(=O)[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@@H]32 15149021 LOCVFDBBZXICKW-UHOSZYNNSA-N 310.397 2.804 0 1 DFAF biogenic N=[S@](=O)(O)c1ccc(-c2nnc(-c3ccncc3)o2)cc1 1911575978 XONMMNCKPYGFRZ-UHFFFAOYSA-N 302.315 2.677 0 1 DFAF O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 194970039 WYFRGINYFOBUFE-IDENBPMYSA-N 309.409 2.705 0 1 DFAF COc1ccc([C@H]2COc3cc(OC)c(O)cc3[C@@H]2O)cc1 238775305 OWZQLGWYJGXUMM-DYVFJYSZSA-N 302.326 2.619 0 1 DFAF C[C@@H]1CC[C@@H](C(C)(C)O)[C@H]2C=C(COC(=O)CC(=O)O)CC[C@@H]12 238776941 KNMTVSXNKQTBFZ-UQOMUDLDSA-N 324.417 2.774 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCc4nc(O)ccc41)[C@@H](C2)C3=O 587437362 YWGSVMLQCUABRC-DJJJIMSYSA-N 323.348 2.775 0 1 DFAF Fc1ccc2c(c1)C[C@@H](c1nc3c(S)nc(S)nc3[nH]1)O2 587173593 FVPTZAXYGKTAKW-QMMMGPOBSA-N 320.374 2.746 0 1 DFAF CN(C)c1ccc(-c2nc3cnc(Br)cc3[nH]2)nc1 587194707 LQQCKXXXBFZWOB-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF O[C@@H]1C=C[C@@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962718198 XRSQJLCTWNLCDV-PBFPGSCMSA-N 305.418 2.705 0 1 DFAF O=C(NCCCCc1ccccc1)Nc1nnc(S)s1 13796921 BFEUMQAVESBAEM-UHFFFAOYSA-N 308.432 2.971 0 1 DFAF COc1ccc(C(=O)[PH](O)(O)CCc2ccccc2)cc1 169687505 OIUZPNPBWMBVGD-UHFFFAOYSA-N 306.298 2.643 0 1 DFAF O[C@@H]1c2ccccc2CC[C@@H](NCCCc2ccccc2)[C@H]1O 1857535765 JUAZZRRYMHLYAE-VAMGGRTRSA-N 311.425 2.618 0 1 DFAF CN(C)CCN1CCN(c2ccccc2)c2ccccc2C1=O 1845113 NVEYRGKNUKKVBD-UHFFFAOYSA-N 309.413 2.842 0 1 DFAF CC(C)(C)CNC1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 101108337 RWUHTAFMFMYAGU-CMPLNLGQSA-N 300.324 2.679 0 1 DFAF COc1ccc(S(=O)(=O)Nc2cccc3cc(O)[nH]c23)cc1 28232079 UFGRZZIPFMECGJ-UHFFFAOYSA-N 318.354 2.683 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(CCOc2ccc(Cl)cc2)C1 61898473 QTBUVKNBSHMUKB-KRWDZBQOSA-N 324.852 2.957 0 3 DFAF Cc1cccc(NC(=O)c2c(C)nn(-c3ccccn3)c2O)c1 73221227 DUUBAVXCVSZPPM-UHFFFAOYSA-N 308.341 2.842 0 1 DFAF CN1C(=O)CC[C@]1(C)C(=O)NCc1ccc(Cl)cc1Cl 95565246 QEELUSNJLBZXND-CQSZACIVSA-N 315.200 2.621 0 1 DFAF CSCCCNc1ccc(F)c([C@]2(C)COCC(N)=N2)c1 143087789 HCGNKVLPKJMANG-HNNXBMFYSA-N 311.426 2.593 0 1 DFAF N#CN1CC[C@@H](C(=O)Nc2ccc(C(F)(F)F)c(F)c2)C1 618017872 RGXRRUHKUFLJKE-MRVPVSSYSA-N 301.243 2.586 0 1 DFAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc3ncccc3c2[nH]1 587250239 QVCXDCRARRXCNE-UHFFFAOYSA-N 318.336 2.982 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccn(C)n2)N1 587764778 QWFGHRKZRNUAEA-CLAHSXSESA-N 324.197 2.945 0 1 DFAF Fc1c(F)c(-c2nc3cncnc3[nH]2)c(F)c(F)c1S 587134172 JVAGHRCCKRPIIW-UHFFFAOYSA-N 300.240 2.865 0 1 DFAF Cc1ncsc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587653786 KZJUVAHQKGJUPO-UHFFFAOYSA-N 305.746 2.503 0 1 DFAF COCC(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC 587862444 OAWKGIJSEVVYBH-UHFFFAOYSA-N 314.263 2.864 0 1 DFAF COc1cccc(Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587932962 XQQHJSUWEBRTIJ-UHFFFAOYSA-N 309.369 2.864 0 1 DFAF COc1cccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586963027 WTRGUHPLOPOYNO-SSDOTTSWSA-N 317.374 2.503 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(C)cc(O)n1 587872393 XAJOAAWHUUEMNP-UHFFFAOYSA-N 314.320 2.881 0 1 DFAF COC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455663 PFXQZHRSNAJONW-QLJPJBMISA-N 314.293 2.564 0 1 DFAF Nc1ccc(C(=O)CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1 587251687 LOFIILPHJUHDOI-UHFFFAOYSA-N 309.325 2.659 0 1 DFAF O=C(c1cccs1)N1[C@H]2CC[C@@H]1CC(O)(c1cccnc1)C2 13116543 AZGZTHFXQSREDM-VMZNBEPHSA-N 314.410 2.798 0 1 DFAF CC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C\[C@@H](O)[C@@H]2C1 169354515 CADUJKRDAXBXOW-GWQSZPHSSA-N 322.401 2.533 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3ccc(F)cc3F)[C@@H]12 1857591119 NZCJUUCXGRWASY-OLZOCXBDSA-N 318.283 2.956 0 1 DFAF O=C1c2cccc(-c3nc4ccccc4[nH]c3=O)c2[C@@H]2CCCN12 27545 UTZHCLURYBFIGI-HNNXBMFYSA-N 317.348 2.881 0 1 DFAF CCOC(=O)[C@@]12C[C@@]1(C1CC1)c1cc(Cl)ccc1NC2=O 101396235 KTUQAHRDGZXTES-CVEARBPZSA-N 305.761 2.893 0 1 DFAF CN1CCN(C(=O)c2cc3c(cn2)sc2ccccc23)CC1 26837973 LQPQKSWPFYCUKJ-UHFFFAOYSA-N 311.410 2.837 0 1 DFAF C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@@H]1CC(=O)C2 2356651198 FTLGXPIVXUBWLV-RZUBKWGMSA-N 306.446 2.930 0 1 DFAF CC(C)n1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2 66099545 CKWOZHIVNRGMQI-QGZVFWFLSA-N 324.428 2.667 0 1 DFAF COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1O 4175520 WDHLJEOPUWGKKG-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic,in-vitro Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3N)c(O)c2c1 42922738 GTOZSPSZJAVPBL-UHFFFAOYSA-N 310.309 2.642 0 1 DFAF CC(C)(C)OC(=O)NC[C@H](NO)c1c[nH]c2cc(F)ccc12 71340805 CKTBGTPUJHKZBC-ZDUSSCGKSA-N 309.341 2.852 0 1 DFAF COc1cc(O)cc2c1C(=O)C[C@@H](c1c(O)cccc1O)O2 14728097 LUSOAMBDAXTEBX-AWEZNQCLSA-N 302.282 2.519 0 1 DFAF biogenic C[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4C[C@@]2(O)[C@@H]2C[C@H](O)[C@H]5CCCC[C@@H]5[C@@]42N31 255227999 LRLHCPGABATAKK-UKZCORSRSA-N 317.473 2.550 0 1 DFAF C=CS(=O)(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 618018326 XECXKSLXFFROCH-UHFFFAOYSA-N 321.229 2.589 0 1 DFAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2ncncc2[nH]1 587147968 DPJUIPAEQZXQBG-UHFFFAOYSA-N 312.283 2.699 0 1 DFAF CCN(CC)C(=O)C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387857 TWFGGJNJEQMEPH-QGZVFWFLSA-N 304.390 2.560 0 1 DFAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12 587069104 BZWUVVHVSFFRNF-UHFFFAOYSA-N 307.762 2.531 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc(Cl)cn1)O2 587380975 ZCGHNNAABJVKQN-OAHLLOKOSA-N 303.749 2.901 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3c(Cl)ncnc3[nH]2)cc1 587934100 AXTGVWLPXGGBCG-PELKAZGASA-N 318.764 2.852 0 1 DFAF CCn1nccc1C(=O)c1c(C(=O)OC)[nH]c2cc(F)ccc12 587635549 KGVJWCJDPKMLKQ-UHFFFAOYSA-N 315.304 2.541 0 1 DFAF Cc1ccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)cc1 17254407 LWPPFBUBCNZRPY-UHFFFAOYSA-N 319.364 2.861 0 1 DFAF C[C@H]1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1 5148262 PPLLCVXNZPOPEG-JTQLQIEISA-N 305.328 2.925 0 3 DFAF O=C(N/C=C/c1ccc(O)cc1)c1cc(O)c2cccc(O)c2n1 14650004 KWKWBUHGGDKPDV-CMDGGOBGSA-N 322.320 2.752 0 1 DFAF O=C(Nc1cc2ccc(O[C@H]3CCC[C@H]3O)cc2cn1)C1CC1 169700049 FSLNTPWBGLDJGV-CVEARBPZSA-N 312.369 2.876 0 1 DFAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1 204614267 HBCOPUFXVGPTPG-KRWDZBQOSA-N 307.353 2.621 0 1 DFAF Clc1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1 1629413 XKOGPZMSQJGTRV-UHFFFAOYSA-N 323.787 2.938 0 1 DFAF COc1ccc2[nH]c(-c3ccc[nH]3)c([C@@H]3CC(=O)N(C)C3=O)c2c1 102992474 XEJQZTWXIPCOEY-LBPRGKRZSA-N 323.352 2.644 0 1 DFAF CN1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 2356419398 QYBGEUDXQJVALS-KRWDZBQOSA-N 319.364 2.803 0 1 DFAF C[C@H]1Cc2ccccc2C(=O)Cc2cc(O)cc(O)c2C(=O)O1 2356567852 BMBJOTSBVCXPMP-JTQLQIEISA-N 312.321 2.625 0 1 DFAF Cn1cc2c(c1)S(=O)(=O)c1cc(Cl)ccc1NC2=S 33818774 FCSVZJCTQHZPHN-UHFFFAOYSA-N 312.803 2.612 0 1 DFAF COc1cc(C(N)=O)ccc1-n1cc(C(C)=O)c2ccccc21 34985612 DDTRIWBRPKCGJY-UHFFFAOYSA-N 308.337 2.941 0 1 DFAF O=C(NC[C@@H](O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1 199392559 GAYNDWRDCXLYRE-MRXNPFEDSA-N 320.352 2.508 0 3 DFAF C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1 474608487 MIISUCGGVANLKC-UHFFFAOYSA-N 300.343 2.510 0 1 DFAF Clc1ccc(Br)nc1-c1nc2cncnc2[nH]1 587005633 NRTFPEWVPOORIC-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF CN(C)CCOc1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587088877 DPFVQLRDPIWMNL-UHFFFAOYSA-N 305.275 2.860 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1ccnc1)CC2=O 587470102 ICLKLWNEPQTGTN-QGZVFWFLSA-N 300.358 2.965 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Cl)nn1)O2 587383331 WADBSPNQBSZRCY-OAHLLOKOSA-N 303.749 2.901 0 1 DFAF CC[C@]1(Cn2cncn2)CC(=O)c2ccc3c(c2O1)CCCC3 587517354 LNSGOVYEGLPIDR-GOSISDBHSA-N 311.385 2.971 0 1 DFAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(C)nc2[nH]1)C(C)C 586932182 BYISVXYZVDQAFD-CYBMUJFWSA-N 324.450 2.683 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cc(CO)ccc3F)nc2c1 587140529 MGNJOFPCBKXADX-UHFFFAOYSA-N 302.305 2.879 0 1 DFAF CCC(CC)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491169 CNLPIIUKXYDGCM-UHFFFAOYSA-N 321.855 2.898 0 1 DFAF COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O 13828774 BDBHQNKKHVJBTE-UHFFFAOYSA-N 315.332 2.982 0 1 DFAF COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)cc1OC 14811623 SDVPVQSRXRGBGT-ZDUSSCGKSA-N 300.310 2.768 0 1 DFAF biogenic CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1/C=C/c1ccccc1 169690560 DUMIKLKETUSBKO-LWLVDVGCSA-N 310.357 2.818 0 1 DFAF COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1ccccc1)c1ccccc1 6145314 ACRQUHIUPAZNMP-YESZJQIVSA-N 309.365 2.967 0 3 DFAF CNC[C@@H](C)CN1c2ccccc2S(=O)(=O)c2ccccc21 2356384730 WNTACAASBIZZQK-CYBMUJFWSA-N 316.426 2.826 0 1 DFAF COc1cc(O)c([C@H]2COc3cc(O)ccc3C2)cc1OC 59729506 URROMFHEVDBJIW-LLVKDONJSA-N 302.326 2.834 0 1 DFAF C[C@@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2 102079559 CQUQLNPTLBKCDF-WXHSDQCUSA-N 309.793 2.934 0 1 DFAF CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1nccs1)(C3)C2 101462813 PTRYZAWRJXRCJV-CPWXYTRJSA-N 319.430 2.557 0 1 DFAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2c(F)ccc(C)c2F)C1 61904396 RUPUECRHSQJZMR-QGZVFWFLSA-N 324.371 2.652 0 3 DFAF Cn1cnc2nc(-c3ccc(C(F)(F)F)cc3)nn2c1=S 26751749 RCOYWBFAFZZVFK-UHFFFAOYSA-N 311.292 2.878 0 1 DFAF Cc1ncc(C)n2nc(CCc3c[nH]c(-c4ccoc4)n3)nc12 72315152 KUVVDXMKMASGOM-UHFFFAOYSA-N 308.345 2.509 0 1 DFAF COc1cc(O)c2c(c1)O[C@H]1c3cc(OC)c(O)cc3OC[C@@H]21 14763332 AUNLBMBIPNNEDJ-BTDLBPIBSA-N 316.309 2.725 0 1 DFAF biogenic Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Cl 222356301 XTGFWKBHSZHXMC-UHFFFAOYSA-N 312.760 2.873 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cc(O)ncn1)CC2=O 587488772 JOVGWOALRHQZSQ-AWEZNQCLSA-N 300.314 2.547 0 1 DFAF Sc1nc(S)c2nc(CCOCc3ccccc3)[nH]c2n1 587566621 WLYGOBKTXIVKEM-UHFFFAOYSA-N 318.427 2.690 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCOc4ccc(N)cc41)[C@@H](C2)C3=O 587434715 ZIUHUXJKAKZOSJ-LIRRHRJNSA-N 323.348 2.703 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOc3cc(O)ccc31)O2 587413639 TZHYLJMIQNYLMT-GOSISDBHSA-N 311.337 2.926 0 1 DFAF Cc1c(F)ccc2c1[C@H](c1cnn(-c3cccnc3)c1)NCC2 962147734 QEDIBPBNIXPGRD-SFHVURJKSA-N 308.360 2.950 0 1 DFAF COc1ccc([C@@H]2CC(=O)Oc3ccc(O)cc32)cc1OC 199128722 KHSMGTGMAKODQR-LBPRGKRZSA-N 300.310 2.850 0 1 DFAF CC(=O)Nc1ccc(C(=O)Sc2cccnc2C(=O)O)cc1 169323709 QLMRZSQDLJSDMW-UHFFFAOYSA-N 316.338 2.671 0 1 DFAF CO[C@@H]1C[C@@H]2CN(C(=O)c3cc4cccc(F)c4[nH]3)C[C@@H]2C1 1857617000 BESBQIJIEPKXJN-CLLJXQQHSA-N 302.349 2.804 0 1 DFAF CS(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1 1857645453 VCHMWBBLYSHIKA-NSCUHMNNSA-N 317.366 2.957 0 1 DFAF C[C@@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)NC1CCC1 2356303362 SCRLAJBLSMXQSN-SECBINFHSA-N 304.321 2.816 0 1 DFAF CCOC(=O)c1c(-c2ccccc2)c(C(C)=O)c(=O)n(C)c1C 3901012 OBZHVDLZKSBVGW-UHFFFAOYSA-N 313.353 2.740 0 3 DFAF aggregator c1ccc(CC[C@H]2CNCCN2c2ccc3[nH]ncc3c2)cc1 53276630 OOXRIQOVBUMMQG-SFHVURJKSA-N 306.413 2.974 0 1 DFAF in-vivo Cc1cccn2nc(CCc3nc(-c4cccnc4)cn3C)nc12 117866531 DFPKLQIAJPTEOY-UHFFFAOYSA-N 318.384 2.618 0 1 DFAF NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc2ccccc2o1 64527515 SGPLQOPFUJALQT-UHFFFAOYSA-N 319.324 2.566 0 1 DFAF CCOC(=O)c1s/c(=N\C(=O)c2ccccc2C)oc1C 1911570931 XFGZAUCJPXGJRM-NXVVXOECSA-N 305.355 2.876 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ncc[nH]c-2n1 586915169 BOORIMKGEVAWTN-YVEFUNNKSA-N 308.341 2.521 0 1 DFAF Nc1c(-c2nc3ccc(CO)cc3[nH]2)cnc2c(F)cccc12 587176824 UIEXDDFOBVKHHD-UHFFFAOYSA-N 308.316 2.992 0 1 DFAF O=C(Cc1ccc2c(O)nc(O)nc2n1)c1ccc(Cl)cc1 587368466 KKSUJNWGCMOTRH-UHFFFAOYSA-N 315.716 2.515 0 1 DFAF CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CC=C[C@@]2(C)[C@@H]13 14594176 UGIMLHRNXYTEFO-DZLVSBGCSA-N 314.381 2.948 0 1 DFAF Nc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 169316122 DDHXUJKATWIMHK-UHFFFAOYSA-N 309.760 2.854 0 1 DFAF COc1cc(/C(C)=C(\C)C(=O)NC2CC2)cc(OC)c1OC 169339181 BSTIFIYNUJIEBI-ZHACJKMWSA-N 305.374 2.784 0 1 DFAF CCOC(=O)c1ccc(-n2c(O)cc3ccccc3c2=O)cc1 169693760 MEETWZRPECSIEF-UHFFFAOYSA-N 309.321 2.873 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3ncccc3F)cc2)CO1 169701163 VLOXRJNDYRUVCY-ZDUSSCGKSA-N 300.337 2.610 0 1 DFAF COc1cc2c(c(OC)c1Br)C(=O)O[C@H](C)C2 2356382397 ZCKXTYZQQWIKEA-ZCFIWIBFSA-N 301.136 2.568 0 1 DFAF O=S1(=O)CCCc2nc3cc(Cl)c(Cl)cc3nc21 28951241 OEFSHHVWJGFWJX-UHFFFAOYSA-N 303.170 2.657 0 1 DFAF c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCC1)O2 26643545 KBUPSGWETRVTGS-MRXNPFEDSA-N 301.434 2.532 0 1 DFAF CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@](C)(C(=O)O)C=C3CC[C@H]12 2356630871 HXFBBHLEAOYWHB-QMWCDGKBSA-N 322.445 2.982 0 1 DFAF COCCNc1nc2cc(-c3ccsc3)sc2c(=O)n1C 61904017 GOQOFDNBAXNKJF-UHFFFAOYSA-N 321.427 2.782 0 3 DFAF COc1cc2c(cc1O)O[C@@H]1c3ccc(OC)c(O)c3OC[C@@H]21 14763397 VZIKGICBEBXIRX-MGPLVRAMSA-N 316.309 2.725 0 1 DFAF biogenic CC[C@@]1(C)CC(=O)N(Nc2ccc(Br)cc2)C1=O 40412834 RINRXHUFVMHVFI-ZDUSSCGKSA-N 311.179 2.951 0 1 DFAF COc1cc(OC)c2c(c1)O[C@H](Cc1ccccc1O)C2=O 84588944 KWMAMMFWLXJXNN-OAHLLOKOSA-N 300.310 2.596 0 1 DFAF N=C(Nc1ccc2c(c1)CCN2[C@@H]1CCNC1)c1cccs1 95563333 BRSFLOUTQGEAHB-CQSZACIVSA-N 312.442 2.910 0 1 DFAF CC[C@@H]1C/C=C\C[C@@H](c2ccccc2)NC(=O)CCC(=O)N1 95663171 SRVHLIXJHICTLS-UWUBPMADSA-N 300.402 2.869 0 1 DFAF CN(C)C(=O)OCC[C@H](CC[C@@H](O)c1ccccc1)N(C)C 473090051 UKDDGECBQDAWQV-JKSUJKDBSA-N 308.422 2.519 0 1 DFAF Cn1ncc(-n2nc3cc2Oc2ccc(F)cc2-3)c(Cl)c1=O 587874150 QVEKTLWNDFHBFI-UHFFFAOYSA-N 318.695 2.531 0 1 DFAF COC(=O)c1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2cn1 587173543 DIOHKHHUXGGYRC-AWEZNQCLSA-N 313.288 2.560 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(C)c1Cl)[C@@H](C2)C3=O 587421869 NYPLWVCUXSAWOZ-ZUZCIYMTSA-N 318.760 2.879 0 1 DFAF CC(=O)N[C@H](Cc1nc2c(C)ccnc2[nH]1)c1ccc(C)cc1 587216601 GWCXDDMXZVXBQD-OAHLLOKOSA-N 308.385 2.995 0 1 DFAF COC(=O)C1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444124 RVFBJROAXAYWDF-RMHQAKAESA-N 316.353 2.545 0 1 DFAF CCOC(=O)c1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2c1 587962286 CSIJBGHWPZSUQB-SNVBAGLBSA-N 304.346 2.783 0 1 DFAF CC(=O)c1ccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1 586927814 XTADOKNOVFEIQX-UHFFFAOYSA-N 314.366 2.836 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccnc(Br)c2[nH]1 587963804 TXLOLDJQDVXJAJ-HTQZYQBOSA-N 308.179 2.878 0 1 DFAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 586906637 DSJKLFSGIXZFJB-MRVPVSSYSA-N 322.324 2.726 0 1 DFAF C=C(NOCCCCCC(=O)O)c1cccc(C(=O)OC)c1 957684351 AXWDFBQKKKBNNR-UHFFFAOYSA-N 307.346 2.610 0 1 DFAF Cn1cc(-c2cc[nH]c(=N)n2)c2ccc(Br)cc21 1857538017 KJHPMGXXJIGQNU-UHFFFAOYSA-N 303.163 2.810 0 1 DFAF Cc1cccc(Nc2n[nH]c3c2CN(C(=O)C(F)(F)F)CC3)c1 1772612871 WEEMZVVFOKDDLI-UHFFFAOYSA-N 324.306 2.909 0 1 DFAF Cc1cccc(OCC2=NS(=O)(=O)c3ccccc3N2)c1 5067588 RVCSTTIDJFZASY-UHFFFAOYSA-N 302.355 2.587 0 3 DFAF NC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1 13864446 HIWXBVVIOFUFNV-UHFFFAOYSA-N 300.339 2.680 0 1 DFAF CN1CC[C@]2(CCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 169342889 ZGCQQNOSHCIHEN-JKSUJKDBSA-N 304.777 2.562 0 1 DFAF COC(=O)[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccccc1 169560430 DHVYNXNFGIFYMA-LRDDRELGSA-N 310.353 2.815 0 1 DFAF Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1 1857546615 ZVKWPGKFSDNUEQ-UHFFFAOYSA-N 323.352 2.503 0 1 DFAF Cc1cccc(C(=O)N2CCC[C@@]3(O)c4ccccc4N(C)[C@@H]23)c1 1857607253 FVTSRFFUFRDZGC-VQTJNVASSA-N 322.408 2.895 0 1 DFAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1C 773576 NUTCLANHZGARCS-YGRLFVJLSA-N 320.364 2.926 0 1 DFAF CCCOC(=O)/C(C(=N)NCc1ccccc1)=C(/O)OCCC 6552854 JSFLKVPIMOJFEW-PEZBUJJGSA-N 320.389 2.903 0 1 DFAF C[C@@]12CCC[C@@](C)(O)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3 100775055 NICDFCNOCPZHTJ-BVEBGUDASA-N 308.462 2.867 0 1 DFAF endogenous,in-man CO/C(O)=C1\C(C)=NC=C([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1 101853895 RDFNJEXJLPGJKS-MRPLLJTBSA-N 304.302 2.787 0 1 DFAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@@H]2c2ccc(F)cc2)no1 58047716 GEORGDCCIGXKRE-HIFRSBDPSA-N 301.321 2.632 0 1 DFAF CC(C)(C)CNC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 101422858 AYEYUXDYCZBHQM-JQWIXIFHSA-N 300.324 2.679 0 1 DFAF O=P(O)(O)Cc1cc(O)nc2cc(Cl)cc(Cl)c12 26151159 AYZOKXYLOAJUTJ-UHFFFAOYSA-N 308.057 2.925 0 1 DFAF CCCCCn1ncc2c(N)c(C(=O)N(C)CCC)cnc21 26571396 LBWKDISMHKBCDE-UHFFFAOYSA-N 303.410 2.686 0 1 DFAF CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@H]2C1 38317122 QLRNTKYYDKUMQG-HZPDHXFCSA-N 319.412 2.623 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)nn1 49037384 YAAICMUDFYIZAV-GJZGRUSLSA-N 306.369 2.783 0 1 DFAF O=C(Nc1cc[nH]n1)Nc1cccc2c1[C@@H]1CCCCN1C2=O 95572242 LDICMBYRLCNQPK-LBPRGKRZSA-N 311.345 2.735 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCN5CC[C@@]34[C@H]5O)[C@@H]1CC(=O)C2 238746010 LRUMKNAUAUCYRL-IMUHJHIWSA-N 303.446 2.822 0 1 DFAF N[C@@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccccc1 98208231 QVFYBMULUDUABA-INIZCTEOSA-N 319.426 2.745 0 1 DFAF in-vitro O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc(O)cc1 148501568 YFCCNGFWSYXYKD-UHFFFAOYSA-N 306.224 2.602 0 1 DFAF Cc1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12 653805765 IORIPXRYROCUAR-UHFFFAOYSA-N 310.332 2.590 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Sc1ccccc12 653915697 ZWQQKQUROAWFED-IWBURCCVSA-N 300.379 2.942 0 1 DFAF CCOc1n[nH]c(-c2nc3cc4c(cc3[nH]2)OCO4)c1Cl 587065757 YNRISPAMFVZRBU-UHFFFAOYSA-N 306.709 2.734 0 1 DFAF CCN1CC[C@]2(C[C@@H]1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438095 MYZFKWLMBFAJDI-UCMVZMLTSA-N 301.386 2.686 0 1 DFAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cnnc(O)c2[nH]1 587928239 ZDYHELUEZNEXTG-JTQLQIEISA-N 314.345 2.618 0 1 DFAF CC(C)COc1cc2nc(CCO)[nH]c2cc1Br 586894758 UAVMSEVHUSJRPY-UHFFFAOYSA-N 313.195 2.895 0 1 DFAF COP(=O)(OC)[C@@](C)(COC(C)=O)NCC1CCCCC1 1857602390 JPUZQEGTHVNXOD-AWEZNQCLSA-N 321.354 2.922 0 1 DFAF [O-][n+]1nc2c(-c3cccs3)cnn2c2cc(Cl)ccc21 13798219 VIEGAHRWPYVFIV-UHFFFAOYSA-N 302.746 2.898 0 1 DFAF Cc1nnc(Sc2cncc3sc(C(N)=O)cc23)s1 13862355 AWXAYFPYWJWJIZ-UHFFFAOYSA-N 308.413 2.706 0 1 DFAF CC(C)S(=O)(=O)Nc1nc(C(F)(F)F)nc2ccccc12 14945714 MNPYHSXNBDXCIY-UHFFFAOYSA-N 319.308 2.799 0 1 DFAF O=S(=O)(Cc1ccccc1)NCc1ccc2[nH]ccc2c1 1857620796 JEYBYLDPCITHAT-UHFFFAOYSA-N 300.383 2.788 0 1 DFAF CCN1C[C@H](C)OC(=O)[C@@H]1CC(=O)Nc1ccc(C(C)C)cc1 117781488 DTWPPXHGGMVPSD-BBRMVZONSA-N 318.417 2.774 0 1 DFAF CCOc1nc(C(F)(F)F)c(C[S@@](C)(=O)=NC#N)s1 103215627 XEESKBKUMNXYNW-LJQANCHMSA-N 313.326 2.639 0 1 DFAF CCC[C@H](C)OC(=O)N1CCC[C@@](O)(c2ccccc2)C1=O 26170609 LBICOVJKZOJWMI-SUMWQHHRSA-N 305.374 2.822 0 1 DFAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2cc(C)nc2CC)cc1 28765906 GCYJWUZTMSDYFW-UHFFFAOYSA-N 324.384 2.553 0 1 DFAF CCOC(=O)[C@@]1(c2cccc(O)c2)CCCN(CC2CC2)C1 26281002 OXUKUIWKYBCOTM-SFHVURJKSA-N 303.402 2.699 0 1 DFAF C[C@@H]1Oc2cc(O)c(Br)cc2C(=O)[C@H]1n1ccnc1 27407177 XGEUVUCXEGQMOB-MADCSZMMSA-N 323.146 2.556 0 1 DFAF O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 28713160 UCEVYDVOUKTNMU-UHFFFAOYSA-N 308.337 2.692 0 1 DFAF COc1ccc(-c2csc([C@](C)(O)c3cccnc3)n2)cn1 61908758 NIKJZFXKIQJCPD-MRXNPFEDSA-N 313.382 2.865 0 3 DFAF COc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1 34372259 AVVKTEHJYRDLLI-UHFFFAOYSA-N 307.313 2.666 0 1 DFAF Clc1ccccc1C[C@H](c1cncs1)N1CCNCC1 36093236 XEWUKTSZOJWBEW-CQSZACIVSA-N 307.850 2.986 0 1 DFAF CCOc1ccc2c(c1)[C@H]1N=CN(Cc3ccccc3)C(=O)[C@H]1N2 40980445 PGCLWGGJKBJFDF-MSOLQXFVSA-N 321.380 2.991 0 1 DFAF COc1nc(C)c(C(=O)c2ccc(Cl)cc2)c(O)c1OC 49033797 ZSNQDXOLTIPMEC-UHFFFAOYSA-N 307.733 2.997 0 1 DFAF Oc1c(Br)cc(Br)c2nccnc12 653865350 NQWMAHCSGZAKTC-UHFFFAOYSA-N 303.941 2.860 0 1 DFAF C[C@@H]1C(=O)[C@]2(C=CN1C)CC(=O)c1ccc3c(c1O2)CCCC3 587517482 OBMJZJRWWLPEPO-BLVKFPJESA-N 311.381 2.686 0 1 DFAF CCOC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868714 PSICOCRWKFBJDW-UHFFFAOYSA-N 315.251 2.977 0 1 DFAF Cc1ccc(Cc2nc3c(O)nc(O)nc3[nH]2)cc1C(F)(F)F 587095605 MNPOMQARGPYFMX-UHFFFAOYSA-N 324.262 2.682 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccnc(SC)n1)[C@@H](C2)C3=O 587450401 FVTDJDAVFMWVEP-BONVTDFDSA-N 314.366 2.696 0 1 DFAF COc1cc2c3c(c1)O[C@@](CC(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587447627 UGKXAVDNSZJMTK-LIRRHRJNSA-N 324.332 2.813 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C)c2)N1 587761194 TVTZUUFFSKFLSI-XLKFXECMSA-N 324.197 2.945 0 1 DFAF COC(=O)CC[C@H](N)c1nc2cc(Cl)cc(Cl)c2[nH]1 587258599 PBVUXAFROMHECZ-QMMMGPOBSA-N 302.161 2.823 0 1 DFAF OCc1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587035891 VUOHSQKYJRMZPG-AWEZNQCLSA-N 300.383 2.973 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(C)n1 587873349 XOCGQYODHZQYFI-UHFFFAOYSA-N 314.320 2.510 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1csc(N)n1 963609588 NPGCJZGXNYWZIE-XXFAHNHDSA-N 319.430 2.540 0 1 DFAF CCCCN(c1ccccc1)c1ccc2[nH]c(=N)[nH]c(=N)c2n1 1857541947 HBUSZFNDYRWBGK-UHFFFAOYSA-N 308.389 2.788 0 1 DFAF C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccc(F)cc1 427005 OZRNAOAMAXNMAM-SFHVURJKSA-N 318.392 2.766 0 1 DFAF Cc1onc(-c2ccccc2F)c1C(=O)N[C@@H]1CCCC[C@H]1O 775003 VMQVRXUALYYFPT-ZIAGYGMSSA-N 318.348 2.822 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cc(O)nc3ccccc13)C2 100643198 XCTVBULSHAYUDI-VXGBXAGGSA-N 312.369 2.722 0 1 DFAF FC1(F)CCN(CCCOc2ccc3c(c2)CCNCC3)CC1 103246016 FWDVKDASAFTDAN-UHFFFAOYSA-N 324.415 2.875 0 1 DFAF CC(C)(O)[C@@H](O)Cc1c(O)cc(/C=C/c2ccccc2)cc1O 103211710 ZMJDIHCVQGTOAF-BLGFXRMMSA-N 314.381 2.943 0 1 DFAF COc1cccc([C@]23CN(C)C[C@@H]2CC32OCC(C)(C)CO2)c1 27657847 QBZZNJGAAYTCBH-MAUKXSAKSA-N 317.429 2.668 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC2CC2)on1 29232322 NFAYBKQKODCAMD-YXMGTMDOSA-N 314.385 2.645 0 1 DFAF CC[C@@H]1OC(=O)CCCCCCCC=C[C@@H]2[C@H](O)[C@@H](O)C[C@H]12 2356634541 HHGGSGYLANSCRF-DNCCFGNJSA-N 310.434 2.967 0 1 DFAF CCN(Cc1ccncc1)[C@@H]1CCCN(Cc2ccncc2)C1 39413468 JDXDCPBJXMCYMR-LJQANCHMSA-N 310.445 2.963 0 1 DFAF COc1cc2c(cc1OC)[C@@]13C=C[C@H](OC)C[C@@H]1N(CC3)C2 14587204 WFMPBYKDVOTCEI-KKXDTOCCSA-N 301.386 2.504 0 1 DFAF biogenic COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1C 14761195 HCRLNUIDURQGLT-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic CN1CCCN(C(=O)c2cc3c(F)c(Cl)ccc3[nH]2)CC1 84758544 LORHFJNUVYGRQK-UHFFFAOYSA-N 309.772 2.738 0 1 DFAF CS(=O)(=O)c1cccc(-c2nc3cc(Cl)cnc3[nH]2)c1 586925108 FJWRGKMBRQXJRU-UHFFFAOYSA-N 307.762 2.682 0 1 DFAF Nc1nc(O)c2nc(Cc3ccccc3-c3ccccc3)[nH]c2n1 587960233 ZMOYWFHUWXRLBQ-UHFFFAOYSA-N 317.352 2.899 0 1 DFAF C[C@@H]1OC(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1C 587536846 XFUJUVXXQXPKRX-DDBGAENHSA-N 300.354 2.851 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2ccc(I)cc2[nH]1 587123390 ITOGPCUYGODBOU-SSDLBLMSSA-N 319.121 2.525 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccnc(O)c2[nH]1 587233960 XXDCQBIKPFUENI-UWVGGRQHSA-N 318.377 2.824 0 1 DFAF Cc1cccc(N=c2cc(Cl)nc(SCC(=O)O)[nH]2)c1 1857576126 HPEGNYGHOQOEET-UHFFFAOYSA-N 309.778 2.781 0 1 DFAF CCCCc1nc2[nH]cnc2c2nc(Cc3ccccc3)nn12 13475510 ISDAJHAVMKDUBO-UHFFFAOYSA-N 306.373 2.934 0 1 DFAF C1CC[C@@H]([C@@]23C[C@@H](C[C@@H]4CCCN[C@@H]42)[C@@H]2CCCCN2C3)NC1 14618564 YUKCLPPRYNXRAF-XSEPRYCASA-N 317.521 2.761 0 1 DFAF O=C(NCc1ccncc1)Nc1nc(-c2ccncc2)cs1 165947503 KIEAJAPUCCLWRD-UHFFFAOYSA-N 311.370 2.922 0 1 DFAF CCCCCCC1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCO 4213677 BRGJVKNHBNMOAK-HUUCEWRRSA-N 324.446 2.871 0 1 DFAF C[C@H](C(=O)N[C@H]1CCc2ccccc21)n1nc2ccccc2n1 6746910 YPWAGZGKAIKRLL-DOMZBBRYSA-N 306.369 2.796 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](O)C[C@@]43C)[C@@H]1CCC2=O 61924478 HILNXGBHRIVSOD-PPMYXAGCSA-N 306.446 2.930 0 3 DFAF COc1ccc(-c2ccc(N(C)C)c(=O)cc2)c(OC)c1OC 27546570 BILNFWGPDIULQW-UHFFFAOYSA-N 315.369 2.806 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 61946881 PBLALJOWRGPTAX-JFOPXFRTSA-N 306.446 2.930 0 3 DFAF C[C@H](N)C(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1 49112489 FGMUSSGCWQFDSW-ZDUSSCGKSA-N 306.369 2.825 0 1 DFAF CCOC(=O)CC[C@H]1CNc2cccc(OC(=O)N(C)CC)c21 95564747 OMYUVLKSTFNCJN-LBPRGKRZSA-N 320.389 2.990 0 1 DFAF CC[S@](=O)C(=O)N(CCCC[S@@](C)=O)c1ccccc1 96931512 SAMDQYGUXJXMJX-VQTJNVASSA-N 315.460 2.540 0 1 DFAF COc1ccc2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1 473090013 UIIFTXRSHDVSOK-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF NS(=O)(=O)c1ccc(-c2n[nH]c3cccc(Cl)c23)cc1 299831677 QECFNUDMQVWNDX-UHFFFAOYSA-N 307.762 2.531 0 1 DFAF O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1 653885998 RZJWWNGMYMUPLH-AABGKKOBSA-N 314.473 2.886 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccnn1 587587567 OLJQTDDAKHEBQQ-YJBOKZPZSA-N 320.304 2.885 0 1 DFAF CC[C@H]1CNC(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587521426 CCWIPDNBRQWOQN-ORAYPTAESA-N 313.397 2.816 0 1 DFAF C[C@@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)n1cc(Cl)cn1 587079759 NBHYRNSMURNAPH-LURJTMIESA-N 308.700 2.859 0 1 DFAF C[C@@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCCO4)s1 587022845 ZZLQEZQUWWSGMN-SSDOTTSWSA-N 303.343 2.511 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587065443 QRKKYFCWAJHFFM-UHFFFAOYSA-N 309.734 2.525 0 1 DFAF COc1cc2c3c(c1)OC1(CCN(C(C)C)CC1)[C@@H](C2)C3=O 587438289 OGBGKHJYOJJEBG-AWEZNQCLSA-N 301.386 2.686 0 1 DFAF COc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cn1 587126899 OLNHDNZZLBFJET-UHFFFAOYSA-N 315.295 2.907 0 1 DFAF FC(F)c1c(-c2nc3cncc(Cl)c3[nH]2)cnc2ncnn12 587129370 XCINKXAMLINHEU-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF COCCNc1nc(-n2nc(C)cc2C)nc2sccc12 1772569925 VAKHYPFRKGWSEW-UHFFFAOYSA-N 303.391 2.552 0 1 DFAF CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@@H]1C(=O)O 13514093 XXZCJMWSTWCVLY-SECBINFHSA-N 308.384 2.727 0 1 DFAF CC(=O)[C@H](C)C=C(C)CC[C@H](O)Cc1cc(O)c(C)c(=O)o1 2356348929 LZKCMVGTLBRSAM-RISCZKNCSA-N 308.374 2.509 0 1 DFAF COc1cc2c(cc1OC)[C@@]13CC[C@H](OC)C[C@H]1N(CC3)C2 2356452928 IFGLXSNEVZPIMD-VHSSKADRSA-N 303.402 2.728 0 1 DFAF C[C@@H](c1cccc(Cl)c1F)S(=O)(=O)c1cccc[n+]1[O-] 27546443 BDRWGMWZBONJID-VIFPVBQESA-N 315.753 2.647 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H]4C[C@@](O)(C1)[C@H]4C[C@H]32 2356597912 YNBJIQXDEGKJLG-HRAFKTCNSA-N 318.457 2.930 0 1 DFAF COc1ccc([S@@](=O)c2cc(OC)c(OC)c(OC)c2)cc1 43075496 HTDALNILKMJESX-QFIPXVFZSA-N 322.382 2.888 0 1 DFAF CN1CCN(C(=O)[C@@]2(c3ccccc3)C[C@@H]2c2ccccc2)CC1 95556034 MLIHDSVHTICHFF-TZIWHRDSSA-N 320.436 2.886 0 1 DFAF O=C(Nc1ccc(-c2cn[nH]c2)cc1)N[C@H](CO)c1ccccc1 95591330 WMVYJMKZRNNBMQ-QGZVFWFLSA-N 322.368 2.932 0 1 DFAF COc1cc2c3c(c1)O[C@]1(Cc4ccccc4C1=O)[C@@H](C2)C3=O 587448185 ZZFNTTZYJKMYLO-IFXJQAMLSA-N 306.317 2.620 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](CNC(=O)C1CCC1)CC2=O 587471432 STMMPKPQQLNCDN-GFCCVEGCSA-N 317.385 2.595 0 1 DFAF O=C(/C=C\c1nc2cc3nc(O)[nH]c3cc2[nH]1)Nc1ccccc1 587244560 PNDOZQBEIWWBFW-SREVYHEPSA-N 319.324 2.797 0 1 DFAF C[C@@H]1CCc2nc([C@H]3c4c(cnn4C)CCN3C)sc2C1 963954967 NGBLPYLBGCHSIL-MEBBXXQBSA-N 302.447 2.579 0 1 DFAF COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1 214545920 MYBSYTVJQVSHCK-UHFFFAOYSA-N 315.402 2.601 0 1 DFAF CC(C)=CC(=O)O[C@@H](CO)COC(=O)C=C(C(C)C)C(C)C 13862900 LGDVAJMMQSPBGB-AWEZNQCLSA-N 312.406 2.638 0 1 DFAF CC(C)(CCO)Nc1ncnc2onc(-c3ccc(F)cc3)c12 15942815 UHJNCWRGJBAYPD-UHFFFAOYSA-N 316.336 2.997 0 3 DFAF COC(=O)CCC1=CC[C@]2(SC)C(=O)Nc3cccc1c32 6482221 UMLVMDMCOQEKIT-MRXNPFEDSA-N 303.383 2.937 0 1 DFAF Oc1ccc(C(=S)NC2=NN(c3ccccc3)CC2)c(O)c1 103194534 AUAWLLHZYMJVSY-UHFFFAOYSA-N 313.382 2.587 0 1 DFAF CCCOC(=O)N(CC)S(=O)(=O)c1ccc(Cl)cc1 28763826 VIJHTJJNMXCYIS-UHFFFAOYSA-N 305.783 2.897 0 1 DFAF COc1ccc2c(c1)C(=O)C(c1ccc(N(C)C)c(C)c1)=[N+]2[O-] 59181940 VHHGCEXJLDRNDZ-UHFFFAOYSA-N 310.353 2.897 0 1 DFAF O=C(O)c1cn2c3c(ccc(C(F)(F)F)c3c1=O)SCC2 27525462 ZWDJIADZMHUBEZ-UHFFFAOYSA-N 315.272 2.824 0 1 DFAF Nc1nc(-c2ccco2)c2ncn(CCc3ccccc3)c2n1 28523098 LOCNLYLIABVQFH-UHFFFAOYSA-N 305.341 2.911 0 1 DFAF in-vivo NC(=O)c1coc(C=CC=CCCCCCCC(=O)O)cc1=O 2356737287 IGOIDGWJMMAZDD-UHFFFAOYSA-N 319.357 2.733 0 1 DFAF COC(=O)CSC[C@H]1CNCC[C@H]1c1ccc(Cl)cc1 28463027 QJCSFENQSHMLKU-OCCSQVGLSA-N 313.850 2.939 0 1 DFAF C[C@H](C1CC1)[C@@](O)(Cn1cnc(O)n1)c1ccc(Cl)cc1 2356834693 KDVNSJWEDNCKDY-BMIGLBTASA-N 307.781 2.571 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 61946847 CXGDRQWRJUSSAR-AMKIGGIASA-N 308.462 2.722 0 3 DFAF O=C(Nc1cnccn1)c1ccccc1NCc1ccncc1 40567844 UAJNNGZDLAQTJG-UHFFFAOYSA-N 305.341 2.736 0 1 DFAF CCC[C@@H](Nc1nc(Cl)ncc1Br)C(=O)O 82060736 BOMDIDMOZXQODJ-ZCFIWIBFSA-N 308.563 2.558 0 1 DFAF Nc1nc(-c2ccc(O)cc2)nc2cn(-c3ccccc3)nc12 653753175 VODHKSMILPNXHY-UHFFFAOYSA-N 303.325 2.770 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2c(Cl)cncc2[nH]1 586966474 FJFMCWQRJYPLFI-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOc3c(N)cccc31)O2 587389778 MEHXLTWKTURUEF-GOSISDBHSA-N 310.353 2.803 0 1 DFAF COc1cncc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c12 587051372 CGMSNNBXAAASDX-SNVBAGLBSA-N 318.764 2.568 0 1 DFAF O=C(Cc1ccccc1)NCCc1nc2ccc(F)c(F)c2[nH]1 587228554 NWWKPRGLKFETMJ-UHFFFAOYSA-N 315.323 2.743 0 1 DFAF CCN1CC[C@@]2(CC1=O)c1c(F)cccc1C[C@@H]1CCCN12 963110505 VNPGIEIUWALTAC-KBXCAEBGSA-N 302.393 2.684 0 1 DFAF Cc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)nn1C 11816099 FKZXPVRPBKDWHI-UHFFFAOYSA-N 312.373 2.923 0 3 DFAF CN(C)Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1 13492943 ODYWEDXOLLNDIN-UHFFFAOYSA-N 320.396 2.508 0 1 DFAF Nc1cc(F)ccc1S(=O)(=O)Nc1cccc2cccnc12 13817991 LPEGIGUGFFBLBT-UHFFFAOYSA-N 317.345 2.757 0 1 DFAF COc1cc(F)c(-c2nn(C(C)C)c3ncnc(N)c23)cc1F 8581951 OUQOXXMJLDQZQC-UHFFFAOYSA-N 319.315 2.943 0 1 DFAF COc1cccc(CNc2nc3ccccc3c3nncn23)c1 20177919 FNHGKKRCJCEODU-UHFFFAOYSA-N 305.341 2.898 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(OC)cc1 100854073 AUIYTQCQFPAFCD-BEWMOIABSA-N 313.397 2.734 0 1 DFAF COC(=O)CSC[C@@H]1CNCC[C@@H]1c1ccc(Cl)cc1 28463019 QJCSFENQSHMLKU-GXTWGEPZSA-N 313.850 2.939 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(CCOc2ccccc2)C1 61908761 NDTWAYRLHWGQGV-GOSISDBHSA-N 304.434 2.694 0 3 DFAF COc1cccc(/C=C/[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@H]23)c1 29124855 OTZAURPIAFIGIT-ZBTCLFPNSA-N 306.358 2.600 0 1 DFAF Cc1ccc(C(N)=O)cc1NC(=O)c1cnc(NC(C)C)s1 29041387 HUOOCINGGPARSK-UHFFFAOYSA-N 318.402 2.623 0 1 DFAF CCOC(=O)/C=C/c1c(O)ncnc1Oc1cccc(OC)c1 72176130 KHGNJLNSBJVYFR-BQYQJAHWSA-N 316.313 2.559 0 1 DFAF Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1 63539181 AUDNGNGLLRZLDR-UHFFFAOYSA-N 308.385 2.613 0 1 DFAF CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@@H]23)OC1=O 33700283 KHSREFIWULNDAB-VRAKLUJMSA-N 316.353 2.778 0 1 DFAF in-man CCOc1ccc2nc(-c3ccc(OCCOC)cc3)cn2n1 72174792 AELWFMFSTYPYCZ-UHFFFAOYSA-N 313.357 2.820 0 1 DFAF COc1cccc(-c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)c1 40379035 GARQBBNLFNDLEJ-UHFFFAOYSA-N 318.336 2.989 0 1 DFAF COc1cccc(-c2cccc([C@]3(C)N=C(N)CN3C(C)=O)c2)c1 96906037 SQWQHNDHYHUWMQ-LJQANCHMSA-N 323.396 2.754 0 1 DFAF Cc1cc(C)c(OCCOCCN[C@@H]2CCCC[C@H]2O)c(C)c1 653729589 NCJPCUCIAOPNGA-QZTJIDSGSA-N 321.461 2.900 0 1 DFAF O=C(O)C[C@H](O)Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 586893622 YKYRDBNEPAYMQI-LLVKDONJSA-N 312.325 2.733 0 1 DFAF CCOC(=O)Cc1[nH]c2c(C(=O)O)cccc2c1N1CCCC1 587639521 YTVCPIXKMPTPCF-UHFFFAOYSA-N 316.357 2.572 0 1 DFAF CCOc1ccc(O)n1-c1nc(N2CCCCC2)ncc1F 587946731 ZYULBPHHAZXOKB-UHFFFAOYSA-N 306.341 2.501 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C)cnc1OC)[C@@H](C2)C3=O 587436254 OYGQQZSJVCDCAP-YVEFUNNKSA-N 311.337 2.896 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(CCO)cc1)[C@@H](C2)C3=O 587452821 VHGXYYFNMBKVFV-HNAYVOBHSA-N 310.349 2.719 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(OC)ncc3[nH]2)cc1 587937554 PFUSDSRRGJQCLT-QLJPJBMISA-N 313.357 2.812 0 1 DFAF OCc1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177436 JHYSWRCVHUYYSY-UHFFFAOYSA-N 312.348 2.857 0 1 DFAF Cc1nc(C)c(Cc2nc3cc4c(cc3[nH]2)OCCO4)s1 587010838 DRHGAPCUIBNXBA-UHFFFAOYSA-N 301.371 2.998 0 1 DFAF Cc1ccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2c1 586937183 WQAAEVXIHYYWMX-UHFFFAOYSA-N 318.402 2.553 0 1 DFAF CCOc1n[nH]c(-c2nc3c(C)nccc3[nH]2)c1Br 586980450 ZPQAVUPLTUNEJZ-UHFFFAOYSA-N 322.166 2.818 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1C(=S)NCC1CCC1 587654591 MCTJJYQUINZNDU-UHFFFAOYSA-N 307.806 2.573 0 1 DFAF CCOC(=O)[C@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1C)CC4 587213278 YZESZECZTIQDAK-BMLIUANNSA-N 309.365 2.741 0 1 DFAF COCCC1(CCOC)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963640512 WFERMWFGRDSCDO-ZDUSSCGKSA-N 323.433 2.506 0 1 DFAF COc1cc2cc[n+](C)c(C(=O)c3ccc(O)cc3)c2cc1OC 15251845 IHHBRKDXEUOKSY-UHFFFAOYSA-O 324.356 2.618 0 1 DFAF CC(C)(CCO)NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1 150221072 DAHYYWCTSZJDEC-UHFFFAOYSA-N 318.417 2.639 0 1 DFAF Cc1onc(C(C)(C)C)c1C(=O)N[C@H](CO)Cc1ccccc1 775747 VYGCIGQBAPFXHL-AWEZNQCLSA-N 316.401 2.614 0 1 DFAF Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1 3955916 REAHWWXSZUQOCQ-IBGZPJMESA-N 324.428 2.553 0 1 DFAF CC=C1CN2CC[C@@]34C(=C(C(=O)O)[C@H]1C[C@@H]23)Nc1ccccc14 2356347354 OABMTVQEVWVWGC-HGQUKEQDSA-N 308.381 2.743 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@H]1NC(=O)C[C@H]1c1ccccc1 4928669 VDELVQOVXHYZNZ-YJBOKZPZSA-N 308.381 2.914 0 3 DFAF CCCC[C@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 26010349 SBUDRZGQCZUKHG-HNNXBMFYSA-N 307.781 2.736 0 1 DFAF O=C1[C@@H]([C@H](O)c2ccc(O)cc2)CCCN1Cc1ccccc1 103282547 OPASFTVNCUXXQU-QZTJIDSGSA-N 311.381 2.864 0 1 DFAF COc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1 28108186 HFLCAKJGXXQTNC-UHFFFAOYSA-N 307.313 2.642 0 1 DFAF CCCCOC(=O)c1ccc(NC(=O)N2CCCC[C@@H]2O)cc1 26818637 PACWZFBTGZMDLF-HNNXBMFYSA-N 320.389 2.980 0 1 DFAF C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 71319201 XWODEDHTMYVLNJ-SNVBAGLBSA-N 323.404 2.563 0 1 DFAF Cc1cc(N2CCC(N3CCOCC3)CC2)nc2ccccc12 72136623 ACVREOIJKPFGOD-UHFFFAOYSA-N 311.429 2.844 0 1 DFAF COc1cc2c(cc1O)[C@H]1Oc3cc4c(cc3[C@@H]1CO2)OCO4 14763362 GDUBLLYLIZLLNX-DYZYQPBXSA-N 314.293 2.739 0 1 DFAF biogenic N=C1N=C(O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1 84690585 YTYPKXGCVRKLLN-KMKOMSMNSA-N 305.135 2.766 0 1 DFAF Cc1nc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144376365 WCWAUISFUISMIF-UHFFFAOYSA-N 319.368 2.931 0 1 DFAF CN1C(=O)N(c2cnc(C#Cc3cccc(F)c3)cn2)CC1(C)C 144728644 WGBUELOVOPBXDJ-UHFFFAOYSA-N 324.359 2.666 0 1 DFAF CC(=O)O[C@@]12CCCN(C1)/C(=C/c1cccc(N(C)C)c1)C2 96018827 YJFYBKVBISUXEO-ZKTNYTPDSA-N 300.402 2.895 0 3 DFAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)cc1 253632593 AUIYTQCQFPAFCD-LJNITKHHSA-N 313.397 2.734 0 1 DFAF CC(C)Cc1noc([C@H]2CCc3c(nnn3C(C)(C)C)C2)n1 653761914 QRGMPDLSQNWAOC-NSHDSACASA-N 303.410 2.887 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(N)ccnc2[nH]1 586917013 QSZNLBMJCZKMJJ-KPZWWZAWSA-N 322.368 2.757 0 1 DFAF O=C1CSC[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)N1 587042282 CLDHLPCLTVDOPV-MRVPVSSYSA-N 302.186 2.774 0 1 DFAF Clc1nccnc1N1CCC(c2nc3cnccc3[nH]2)CC1 587085505 WYMITABOHSNRIT-UHFFFAOYSA-N 314.780 2.785 0 1 DFAF Nc1ccc(C(=O)CCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 587251722 MAURCFLDYSUCOK-UHFFFAOYSA-N 323.352 2.732 0 1 DFAF Cc1c(F)ccc2c1[C@@]1(CCCc3nc(N)sc31)NCC2 962092212 LZOWVFHPZXOLRR-MRXNPFEDSA-N 303.406 2.898 0 1 DFAF O=C(O)c1csc(-n2nc(-c3ccc(F)cc3F)cc2O)n1 1772625485 SDKJZBQEODPXEQ-UHFFFAOYSA-N 323.280 2.678 0 1 DFAF COc1ccc(C[C@H]2COc3cc(OC)cc(O)c3C2=O)cc1 13327505 HLUBAGIRQBMMAQ-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF biogenic N=c1c2ccccc2c(-c2ccccc2)nn1Cc1cc(O)no1 13728902 QQXJSYFEJVOQLZ-UHFFFAOYSA-N 318.336 2.925 0 1 DFAF CN(C)C(C)(C)CNc1nc(-c2ccncc2)nc2cnccc12 1857541667 DKTKSNOAXMCFTA-UHFFFAOYSA-N 322.416 2.839 0 1 DFAF C[C@H]1Cc2cccc(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 100872762 WNVNMRCHAVYYBZ-UBHSHLNASA-N 301.386 2.792 0 1 DFAF CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1 29221561 HVHMXXAMOLMCIX-UHFFFAOYSA-N 312.797 2.572 0 1 DFAF COc1ccc2nc(CO[C@@H]3CN(C(C)C)C[C@@H]3F)[nH]c2c1 2356301423 ALYMILDMMLBVFC-SWLSCSKDSA-N 307.369 2.519 0 1 DFAF NC[C@@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccccc1 29128043 NUAPUMDPHIFPBC-FXAWDEMLSA-N 306.409 2.882 0 1 DFAF Cc1nnc2n1-c1ccc(Cl)cc1CN=C2N1CCCC1 27998558 GJGXJADZIAWFGS-UHFFFAOYSA-N 301.781 2.585 0 1 DFAF Cc1nc2c(c(N3CCNCC3)n1)[C@@H]1CC[C@@H](C)C[C@H]1S2 1911570808 PWKVODIQHGNGSJ-RAIGVLPGSA-N 304.463 2.573 0 1 DFAF COc1cccc(NC(=O)c2c(C)nn(-c3ccccn3)c2O)c1 73221229 ZKPRFZOVLGYLDK-UHFFFAOYSA-N 324.340 2.542 0 1 DFAF Nc1c2c(=O)cc(-c3ccccc3)[nH]c2nn1-c1ccccc1 40836528 PNZUJSKKBJJHBQ-UHFFFAOYSA-N 302.337 2.963 0 1 DFAF NC(=O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)c(N)c1 40834796 ZPRXETVPDIMQCY-UHFFFAOYSA-N 319.364 2.831 0 1 DFAF COc1ccc([S@](=O)c2cc(OC)c(OC)c(OC)c2)cc1 43075499 HTDALNILKMJESX-JOCHJYFZSA-N 322.382 2.888 0 1 DFAF c1ccc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2c1 96282673 FVWQPWJWXDUYOX-UHFFFAOYSA-N 323.396 2.941 0 1 DFAF COC(=O)[C@@H]1c2ccoc2C[C@@]2(C(=O)OC)[C@H](C)CC[C@@]12C 238738688 NWEBPPVRKQYLGF-RBKFWEOPSA-N 306.358 2.688 0 1 DFAF CN(Cc1cn([C@H]2CCCC[C@H]2O)nn1)CC1CCCCC1 254119904 MKHAMIMFRFFINU-DLBZAZTESA-N 306.454 2.766 0 1 DFAF Cc1ccnc2[nH]c(-c3cccc(-c4cnc(N)nc4)c3)nc12 587254560 MZALFMRYIXHDAQ-UHFFFAOYSA-N 302.341 2.973 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccnc4nccnc14)[C@@H](C2)C3=O 587435648 HXCHAPGBAILBHT-YVEFUNNKSA-N 319.320 2.522 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(CO)cc3[nH]2)cc1 587937143 NJYACBSVCHUBNW-APPDUMDISA-N 312.369 2.901 0 1 DFAF Oc1nncc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587230388 UGBFMZBJOCKVMY-UHFFFAOYSA-N 318.340 2.733 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3csc4c3CCOC4)nc12 587031961 NVVBDKNFQADPSQ-UHFFFAOYSA-N 315.354 2.546 0 1 DFAF CC1(C)COc2c(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc21 586912496 USKJILSGTXYYDR-UHFFFAOYSA-N 315.764 2.707 0 1 DFAF Cc1c(-c2nc3nc(Cl)c[nH]c-3n2)oc2c1[C@H](O)CCC2 586905466 PWSPDIJYSXQRGR-SSDOTTSWSA-N 304.737 2.896 0 1 DFAF COCCCNC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876854 UVTXLJHMLBBWLK-UHFFFAOYSA-N 307.350 2.554 0 1 DFAF Cc1cc2[nH]c(-c3ncc(N)cn3)nc2cc1Br 587252840 PNMGUPSPYLZMDX-UHFFFAOYSA-N 304.151 2.673 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1C(=S)NC1CCCC1 587654098 HVDPXGZNPSIIPP-UHFFFAOYSA-N 307.806 2.715 0 1 DFAF CCOC(=O)[C@H](Sc1ncnc2sc(C)c(C)c12)C(C)=O 958066013 QCEVQKPALYNQHB-LLVKDONJSA-N 324.427 2.921 0 1 DFAF C[C@]1(c2ccc3[nH]c(O)cc3c2)NCCc2c(C(=O)O)cccc21 963128984 CKCYJVAIMNDENB-LJQANCHMSA-N 322.364 2.981 0 1 DFAF C/C=C\[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCCC1 5954588 AAGWGNWTWBWIPB-CLVDDSEASA-N 307.434 2.511 0 1 DFAF Brc1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1 13560802 AYHUEUBUKFKZNU-NSHDSACASA-N 320.190 2.647 0 1 DFAF O=C(O)CN1C(=O)S/C(=C\c2ccc3ccccc3c2)C1=O 13782022 YZVJEOFUHCSOJF-JYRVWZFOSA-N 313.334 2.961 0 1 DFAF C[C@@H](N=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 169694290 SZIYSHXCRQJLNX-SNVBAGLBSA-N 319.328 2.645 0 1 DFAF CCCN1CCC[C@@]1(C)c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857571234 YQOSZBMTUUFTBT-INIZCTEOSA-N 304.369 2.522 0 1 DFAF CC(C)(C)OC(=O)N1CCC[C@H](c2cn3cccnc3n2)C1 1857614341 CERVUBMJZFSELI-LBPRGKRZSA-N 302.378 2.844 0 1 DFAF CNc1nnc(CCCCCCCCc2nnc(NC)o2)o1 1859709 OAJANXSNPYVORD-UHFFFAOYSA-N 308.386 2.662 0 1 DFAF CC[C@@H](C(=O)C(=O)OC)[P@@]1(=O)OC(C)(C)CN1C(C)(C)C 6002095 RSSKYYXCEHZKFI-CHNSCGDPSA-N 319.338 2.610 0 1 DFAF CN1CC[C@@]2(CCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 58541743 ZGCQQNOSHCIHEN-HZPDHXFCSA-N 304.777 2.562 0 1 DFAF Oc1cccc([C@]23CC[C@H](O)C[C@H]2CN(CC2CC2)CC3)c1 27630510 NLOOOINXAGOPMV-YTQUADARSA-N 301.430 2.907 0 1 DFAF Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(F)cc(F)c1 28524536 VJOLOIGVTVHWOF-UHFFFAOYSA-N 308.313 2.984 0 1 DFAF O=CN1c2c(O)cccc2[C@]23CCN4CC=CC5(CCC12CC5)[C@H]43 14857184 HFJOOCCBBBHZDB-FVELJTHGSA-N 322.408 2.563 0 1 DFAF biogenic COc1cccc(C2=NCCc3cc4oc(=O)n(C)c4cc32)c1 45366450 BYTOMYWWODISLF-UHFFFAOYSA-N 308.337 2.534 0 1 DFAF CCCc1nc(C)c2c(NC(C)=O)nc3ccc(OC)nc3n12 49110625 ZZFTYHKMONNQIW-UHFFFAOYSA-N 313.361 2.505 0 1 DFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C)C[C@H]23)cc1 95875357 PLLFDQZGYNETRY-UXAGTLSVSA-N 300.446 2.574 0 1 DFAF COCCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(C)cc1 617980981 LUAGMRSOWBOGAL-JNINTMOKSA-N 320.414 2.818 0 1 DFAF CCCc1sc(N)nc1-c1nc2ccc(C(=O)O)cc2[nH]1 587012713 FPWBPVZUFXJJBA-UHFFFAOYSA-N 302.359 2.919 0 1 DFAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587233909 BUXLTNUFPYWHJA-BQBZGAKWSA-N 301.243 2.570 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)cn1 587245055 MYGHBZVWGKXGJB-UHFFFAOYSA-N 312.285 2.501 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@H]2O 587606708 FKEMRQJTSUIQEV-VKJFTORMSA-N 312.321 2.637 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1[nH]c2ccc(F)cc2c1C3 587368828 AFKGTRHKFTXUSI-UHFFFAOYSA-N 308.272 2.628 0 1 DFAF COC[C@@H](C)NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876648 SKZUHFSFHAHEHH-MRVPVSSYSA-N 307.350 2.552 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1ccncn1)N(C)[C@@H](C)C2 962570055 MYIDTPQSEWAKFS-KPZWWZAWSA-N 313.401 2.634 0 1 DFAF NCC1CCC([C@H](NC(=O)c2ccccn2)c2ccccn2)CC1 19401003 VFTUAQFKYAPTTO-JMLCCBQJSA-N 324.428 2.713 0 1 DFAF O=C(O)c1ccnc(-n2nccc2-c2ccc(F)c(F)c2)c1 146715723 HMFDIJHBCQAEDL-UHFFFAOYSA-N 301.252 2.911 0 1 DFAF Cc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1Cl 169687496 DBAPOUONWZJLLU-PAPVNZJLSA-N 305.761 2.785 0 1 DFAF COCCN(C)c1ccc2c(-c3ccccc3OC)noc2n1 206057676 FALXMAKOTMVQLE-UHFFFAOYSA-N 313.357 2.981 0 3 DFAF O=C(NC[C@H]1CCCO1)c1noc2c1CSc1ccccc1-2 6817378 IMZTXFRYSKMCSA-SNVBAGLBSA-N 316.382 2.856 0 1 DFAF CCNC(=O)[C@]1(C)CCCN(CCOc2ccc(Cl)cc2)C1 61898100 DMFPGCWXVLCDHD-QGZVFWFLSA-N 324.852 2.957 0 3 DFAF C[C@@H]1CCCC=C[C@]2(C)C[C@H](O)C[C@]2(C)[C@H](O)C=CC(=O)O1 2356450152 JUMGSHROWPPKFX-JAPOXJDPSA-N 308.418 2.743 0 1 DFAF CCN(CC)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1 28866202 TXCDCUWVIPUGSM-UHFFFAOYSA-N 307.344 2.794 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CC[C@H]2O 2356649020 XBVMKNINHWDETP-RFJGBGFLSA-N 306.446 2.930 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@@H](C2CCCCC2)N1 28867456 WHGYQERBPKUQRY-LSDHHAIUSA-N 313.401 2.872 0 1 DFAF CC(=O)Sc1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1 26980434 JXMBUSRWVOZFCK-UHFFFAOYSA-N 321.398 2.795 0 1 DFAF Clc1ncn2c1Cn1ncnc1-c1cc(NC3CC3)ccc1-2 35905863 DRZUDAIPBYGUPA-UHFFFAOYSA-N 312.764 2.720 0 1 DFAF COc1ccc(-c2ccc(O)cc2CO)c2c1CNC(C)(C)C2 42887324 KFJFZYKLMBZLLG-UHFFFAOYSA-N 313.397 2.984 0 1 DFAF O=C(Nc1cc2ccc(O[C@@H]3CCC[C@@H]3O)cc2cn1)C1CC1 144274835 FSLNTPWBGLDJGV-JKSUJKDBSA-N 312.369 2.876 0 1 DFAF C[C@H]1CN(Cc2ccccc2)Cc2nc3nc(O)nc(O)c3cc21 587556690 CMYDSFDAQBQDIM-NSHDSACASA-N 322.368 2.555 0 1 DFAF O=c1c2cc(Cl)ccc2cnn1-c1cc(C(F)(F)F)[nH]n1 587651699 OCDFZPNZILSKHV-UHFFFAOYSA-N 314.654 2.781 0 1 DFAF Cc1ncoc1-c1ccc(NC(=O)C(=O)NC(C)(C)C)cc1 13441270 QBCKNJRUWGSXDR-UHFFFAOYSA-N 301.346 2.503 0 1 DFAF CC1CCN(c2ncc3c(=O)n(-c4ccccc4)cc-3[nH]2)CC1 1857602059 NBYGRKFGYRPQSJ-UHFFFAOYSA-N 308.385 2.902 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@@H]1CC(=O)[C@@]13C[C@@H]4[C@@H](C[C@@H]21)[C@@]4(C)[C@H]3O 100782861 SSTASBUCOHAYRJ-OBOUDFNISA-N 318.457 2.787 0 1 DFAF endogenous,in-man O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(F)c2)s1 103224306 RSRRPKZUFPEGEY-YRNVUSSQSA-N 304.371 2.899 0 1 DFAF O=C1c2ccc(O)c(Br)c2CC[C@H]1n1ccnc1 27416217 ZNSDGJJCTZTEGI-SNVBAGLBSA-N 307.147 2.721 0 1 DFAF C[C@](O)(C(=O)Nc1cccc(C(F)(F)F)c1)C(F)(F)F 26377539 SCSWJMPLJGRIGD-VIFPVBQESA-N 301.186 2.957 0 1 DFAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCC(N)CC1 28379627 WIQKUJASFBFQQE-SDXDJHTJSA-N 322.865 2.973 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)CO 2356586140 NINHPFOVRSVKMM-HVMFNXBNSA-N 302.414 2.972 0 1 DFAF C[C@]12CC[C@@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 61946947 VFPMCLQMAUVEHD-MPLWEPMBSA-N 306.446 2.930 0 3 DFAF COc1cc2c(cc1O)CCN1CCC3=CC[C@@H](OC)C[C@@]321 13460510 MELHWYMSUKVKFK-RDTXWAMCSA-N 301.386 2.593 0 1 DFAF biogenic CO[C@H](C)CC[C@@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243222 PFKQKHCNLSGLJA-ACJLOTCBSA-N 302.418 2.948 0 1 DFAF O=[S@](Cc1nc2cccc(Br)c2[nH]1)CC1CC1 586959363 NMSDPWXGJJVEAE-KRWDZBQOSA-N 313.220 2.984 0 1 DFAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cnncc4[nH]1)(C3)C2 587950377 KYLGASOFDRFRNY-GKUGFIGPSA-N 312.373 2.506 0 1 DFAF C[C@H](CCc1nc2ccc(OCCN(C)C)cc2[nH]1)CC(=O)O 587962625 HODLRJAPDXRUTB-GFCCVEGCSA-N 319.405 2.547 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(=O)O)ccc1O)O2 587405148 UVUUWINMFWFBEU-HNNXBMFYSA-N 313.309 2.688 0 1 DFAF COC(=O)c1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587442351 KHYNGUBRSXQNIK-RDTXWAMCSA-N 324.332 2.971 0 1 DFAF CN(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)nc1 587195537 WVLQCVKKTTVRFO-UHFFFAOYSA-N 310.357 2.852 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN[C@H]4CCCC[C@@H]41)[C@@H](C2)C3=O 587442420 WPUZSTWOYPWWLF-XLPNERPQSA-N 313.397 2.734 0 1 DFAF O=C(Nc1ccccc1Cl)c1nc2nc(Cl)c[nH]c-2n1 587060754 UCKPXXPDEXIWSN-UHFFFAOYSA-N 308.128 2.864 0 1 DFAF Oc1nc(O)c2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2n1 587087538 KUMXSYGNQBQZCA-UHFFFAOYSA-N 301.693 2.566 0 1 DFAF COc1ccc2c(c1)[C@H](c1cccc(C(=N)N)c1)N[C@H]1CC[C@@H]21 962990861 CCKLWNHUEUROBD-SZMVWBNQSA-N 307.397 2.918 0 1 DFAF COc1cc(Cl)ccc1-c1nnc(SCCC(=O)O)o1 1857554152 MUXQFVRAWXKYNZ-UHFFFAOYSA-N 314.750 2.965 0 1 DFAF O=C(O)c1cccc(S(=O)(=O)[C@@H]2CCc3ccccc3C2)c1 1772606122 NFNPNOYGNGMUCX-MRXNPFEDSA-N 316.378 2.716 0 1 DFAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 13132279 ATMGIUWACRWJMB-HGTKMLMNSA-N 303.450 2.949 0 3 DFAF O=C1[C@H]2[C@@H]3C=C[C@@H](CCC3)[C@@H]2C(=O)N1CCCCc1ccncc1 13889712 BHPDPZBEKYGROF-MHORFTMASA-N 324.424 2.992 0 1 DFAF C[C@H](O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21 13915660 AISZCNMKDDGRKC-ZDUSSCGKSA-N 321.384 2.600 0 1 DFAF Cn1cc(CN2CCC[C@H](CO)C2)c(-c2cccc(Cl)c2)n1 15063051 WQIPMOKQYKADSL-ZDUSSCGKSA-N 319.836 2.945 0 1 DFAF N=C(CCc1ccccc1)[PH](O)(O)[C@@H](N)Cc1ccccc1 169719865 MGAYSHSVONPYGL-QGZVFWFLSA-N 318.357 2.688 0 1 DFAF C[C@H](O)CNCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204425253 GSPBPMIJDPVEKE-JTQLQIEISA-N 311.307 2.633 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@@H]2N[C@H]1CN2CCC1CC2 27864872 RJMNODQBBOUNLZ-PXNSSMCTSA-N 321.424 2.747 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2c(F)ccc(C)c2F)C1 61904398 RUPUECRHSQJZMR-KRWDZBQOSA-N 324.371 2.652 0 3 DFAF CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cc(Cl)cc23)C1=O 28527633 PDLNSNCGIUDDSR-JTQLQIEISA-N 312.156 2.567 0 1 DFAF CCC(=O)Nc1nc(-c2ccc(OCC(=O)O)cc2)cs1 20340594 IMUMUNHMDJFORM-UHFFFAOYSA-N 306.343 2.622 0 1 DFAF CC(=O)Nc1ccccc1Cn1cc(C(F)(F)F)ccc1=O 73312284 NSINKWCLKRKUOM-UHFFFAOYSA-N 310.275 2.874 0 1 DFAF COc1cccc(O)c1-c1cc(=O)c2c(O)cc(O)cc2o1 14756891 DXCJDOXICXPVHQ-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic CC(C)C[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)O 253634551 PXTTUPHZZUMXDB-UONOGXRCSA-N 313.334 2.531 0 1 DFAF CC(=O)Nc1nc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1 587414738 VIIZZPHNTCQCEP-ZDUSSCGKSA-N 317.370 2.699 0 1 DFAF Oc1nc(S)nc2[nH]c(CNc3ccccc3Cl)nc12 587062903 XZPQDZLSGIRICU-UHFFFAOYSA-N 307.766 2.613 0 1 DFAF Clc1ncc(Br)c2nc([C@@H]3CCOC3)[nH]c12 586911378 HXASHEZPOQZIMU-RXMQYKEDSA-N 302.559 2.878 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnco1 587872304 TZQHDQGULWCBIJ-UHFFFAOYSA-N 301.277 2.764 0 1 DFAF NC(=O)c1ccc(-c2ccc(-c3ccc(C(N)=O)cc3)o2)cc1 2178317149 NOMWTBWFQRYGCX-UHFFFAOYSA-N 306.321 2.811 0 1 DFAF Cn1nccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582352 ORUMPEPLQWWMBZ-CRAIPNDOSA-N 322.320 2.829 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@@H]2O 587606700 FKEMRQJTSUIQEV-MPGHIAIKSA-N 312.321 2.637 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1F 587136567 KQIYZDVGIOGXHX-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF Cc1cccc(OCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1C 587564180 MQLVDNIDDRUZQV-UHFFFAOYSA-N 320.356 2.734 0 1 DFAF COCCNc1ncnc2oc(-c3ccccc3Cl)nc12 1857745188 VMRRJQDYRNBPMX-UHFFFAOYSA-N 304.737 2.997 0 1 DFAF CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 102823 QPSWBMRDDUUCPR-UHFFFAOYSA-N 312.300 2.702 0 1 DFAF O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NC1CC1 1329409 OMRPWRORQRCNGM-UHFFFAOYSA-N 324.409 2.996 0 3 DFAF CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)c2ccccc21 101787759 PVLJAKPVNWWVDA-WDNDVIMCSA-N 312.417 2.630 0 1 DFAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCCCc1ccccc1 101591966 DHQYUPWRESNGBC-WWCBCKROSA-N 307.437 2.770 0 1 DFAF CNC(=S)/N=c1/sc(NC)nc2sc3c(c12)CCCC3 102977965 ULKPFYREADBJAG-MHWRWJLKSA-N 324.500 2.683 0 1 DFAF COc1cccc([C@@]23CN(C)C[C@@H]2CC32OCC(C)(C)CO2)c1 27657845 QBZZNJGAAYTCBH-YJBOKZPZSA-N 317.429 2.668 0 1 DFAF COCCN1CCOc2cc(COc3ccccc3)cnc21 66077431 PAFVVVJOWYXHTF-UHFFFAOYSA-N 300.358 2.506 0 1 DFAF COc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1 48998889 WLUGHEQVBSMPNH-UHFFFAOYSA-N 307.313 2.666 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 85589778 GUGSXATYPSGVAY-WNEWIDNNSA-N 306.446 2.642 0 1 DFAF endogenous,in-man C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@@H]2O 90711973 GUGSXATYPSGVAY-GODJRVASSA-N 306.446 2.642 0 3 DFAF Cc1nccn1Cc1cc(=O)n2c(-c3ccccc3)csc2n1 621431091 NPCAODJSURUFOE-UHFFFAOYSA-N 322.393 2.976 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc[nH]2)N1 587796028 ZLTPQJJUXSKSBX-FUXBKTLASA-N 310.170 2.935 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N)ccnc1Cl)O2 587379699 KCZVMKRJCMQGPS-GFCCVEGCSA-N 303.749 2.914 0 1 DFAF CC(C)[C@](C)(O)c1nc2c(F)cnc(Br)c2[nH]1 586892248 WEBCYLILHFFZFX-NSHDSACASA-N 302.147 2.723 0 1 DFAF COC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587789408 CLBJLGCMQAWWMG-AMIZOPFISA-N 302.187 2.984 0 1 DFAF O=S(=O)(/C=C/c1nc2cc3cn[nH]c3cc2[nH]1)c1ccccc1 586924672 SVNVVAJNCLLTDW-VOTSOKGWSA-N 324.365 2.884 0 1 DFAF Nc1cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1CC(=O)O 587249846 OEBKRBSRKQZDDI-UHFFFAOYSA-N 321.258 2.857 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@H]1COC(C)(C)O1)CC2=O 587481485 CEKJQZHTUGFKJY-LSDHHAIUSA-N 306.358 2.830 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccnn1CC1CC1)[C@@H](C2)C3=O 587432951 TUIZLTKJKWEIFA-SCLBCKFNSA-N 310.353 2.790 0 1 DFAF Cc1ccc(Cc2nc3cnnc(O)c3[nH]2)cc1C(F)(F)F 587095601 MEVUJMCSJQUREY-UHFFFAOYSA-N 308.263 2.977 0 1 DFAF O=C(O)/C(=C/c1ccc(F)cc1)CCCCP(=O)(O)O 1857771703 UBFWUDJWOKNWOB-PKNBQFBNSA-N 302.238 2.642 0 1 DFAF CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@@H]1C(=O)c1ccco1 169720084 FTGUDSHMMPMKBB-ZIAGYGMSSA-N 314.366 2.874 0 1 DFAF CN1C(=O)[C@@H](c2ccc(C#Cc3cccc(F)c3)nn2)CC1(C)C 204404892 WDRFNNXGDSWLEL-MRXNPFEDSA-N 323.371 2.740 0 1 DFAF CCOC(=O)c1cn(CC(=O)Nc2ccccc2)c2ncccc12 1857773103 JJXUWDMYQNTCRR-UHFFFAOYSA-N 323.352 2.852 0 1 DFAF N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)O)C(=O)O 13808455 SMOYAGNGDQVXBT-XSXXPSGLSA-N 313.353 2.746 0 1 DFAF CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1 61958688 WDESYZHWXMXEOQ-UHFFFAOYSA-N 312.373 2.534 0 3 DFAF COc1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1 28468068 QWXKCINLVOVRJQ-QRQLOZEOSA-N 311.381 2.743 0 1 DFAF Fc1c(-c2nnnn2Cc2cccnc2)cccc1C(F)(F)F 35941633 ZAXJPUCTNCZGQN-UHFFFAOYSA-N 323.253 2.941 0 1 DFAF COc1c(C)c(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1O 14761201 RVLOIIGSNFSDSH-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic CON/C=C(\C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 214724417 VGMAGZYHPLSLFU-RMKNXTFCSA-N 303.145 2.556 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4ccc(Cl)cc43)[C@H]12 195372699 UKJJKBLWMYINRP-YHUYYLMFSA-N 309.752 2.820 0 1 DFAF O=C(c1ccsc1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299843737 XGFRPKXGMSLSFY-UKRRQHHQSA-N 313.426 2.742 0 1 DFAF CC[C@@H](C)[C@@H](CNC)N1CCN(CCc2ccc(C)cc2)CC1 653918512 LJHGXDLZLWXVIQ-UYAOXDASSA-N 317.521 2.789 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCc4[nH]c(O)cc41)[C@@H](C2)C3=O 587437685 JEHQFGQYBMIPAE-SGTLLEGYSA-N 311.337 2.708 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CCN3CCC[C@@H]31)CC2=O 587484409 OVESTPMBGZJSNT-AEFFLSMTSA-N 301.386 2.917 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)CC(=O)OC)CC2=O 587484143 YENZWHNFCVJHLV-ZUZCIYMTSA-N 306.358 2.878 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccn(C)n2)N1 587764782 QWFGHRKZRNUAEA-XLKFXECMSA-N 324.197 2.945 0 1 DFAF CC(C)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610757 RMKHUHPETPIULU-YJBOKZPZSA-N 314.337 2.741 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)c(F)cc2[nH]1 586961441 JBTCPAYWEJUVBS-YFKPBYRVSA-N 323.328 2.772 0 1 DFAF O=C([C@@H]1Cc2ccccc2[C@@H](CC[C@H]2CCO2)N1)C(F)(F)F 962760203 DMYSUQYMQSCTSQ-YUTCNCBUSA-N 313.319 2.943 0 1 DFAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1cccc(O)c1 167092082 ICLJCKFICCZLEK-QGZVFWFLSA-N 307.353 2.621 0 1 DFAF COc1ccc2c(=O)n([C@@H]3CN4CCC3CC4)cc3c2c1CCC3 13832781 OJWRKJHAFNNPEK-QGZVFWFLSA-N 324.424 2.766 0 1 DFAF CC1=C/C(=C/CCCN2CCCC[C@@]23C=C(C)C(=O)O3)OC1=O 14636754 IMWDTVAWMRQOGN-CFQIGZHASA-N 317.385 2.839 0 1 DFAF endogenous,in-man CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@@H]2CC[C@@H]1C2 101596129 LPYMOKHINZPBSQ-LALPHHSUSA-N 323.400 2.910 0 1 DFAF CC[C@@]12CCN(C[C@@H]3CCCO3)C[C@@H]1Oc1ccc(O)cc12 26290125 VCYHVPRHWQVSQR-WBAXXEDZSA-N 303.402 2.686 0 1 DFAF COC[C@@]12CNC[C@H](OC)[C@]1(c1ccc(Cl)c(Cl)c1)C2 53297150 XPEGTFDNPKUQMC-RRFJBIMHSA-N 316.228 2.886 0 1 DFAF O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1ccc2ccccc2c1 28863961 NAXZAHFPAICETF-XUWVNRHRSA-N 311.337 2.657 0 1 DFAF CCOC(C)(C)[C@@H](O)Cc1cc2ccc(=O)oc2cc1OC 2356482011 FDSZVBRTPOKINN-HNNXBMFYSA-N 306.358 2.520 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356527027 TYHNGTCXXWHNPE-VVRPDOGRSA-N 306.446 2.930 0 1 DFAF CCS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1 35905665 OBWNDLABSGHHAC-UHFFFAOYSA-N 301.371 2.606 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)CC1=O 38441053 PPDKREUWZVYRDT-SKDRFNHKSA-N 315.200 2.573 0 1 DFAF Cc1cc(C)c2c(N)c(C(=O)NCc3ccncc3)sc2n1 70454754 LBKLLQGQTKISDB-UHFFFAOYSA-N 312.398 2.820 0 1 DFAF Cc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12 223686726 JJGKGBHFMUFMDN-GFCCVEGCSA-N 311.414 2.836 0 1 DFAF CN[C@H]1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1 49067826 FPSQDZNIPDQGKA-JTQLQIEISA-N 302.765 2.828 0 1 DFAF Cc1ccccc1-c1cn(CC(=O)NCc2ccccc2)nn1 473150905 NFZOMTDVRLPGOT-UHFFFAOYSA-N 306.369 2.570 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1nc[nH]n1)O2 587397132 TTYIDEOHZNSKIO-SFHVURJKSA-N 320.352 2.604 0 1 DFAF CN(C)/C=C/[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571573 LZLOKTGAAGXPRH-OOCSTFOJSA-N 311.337 2.798 0 1 DFAF N[C@H]1CC[C@@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1 587246129 DIYPMACUZCBLFG-NJGYIYPDSA-N 302.122 2.808 0 1 DFAF COc1ccc2occ(-c3ccc4c(O)nc(O)nc4n3)c2c1 587560190 DATNIQGIDLLXAC-UHFFFAOYSA-N 309.281 2.858 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)NC(C)=O)CC2=O 587470008 KLRCBKZEAPHXMZ-BTDLBPIBSA-N 305.374 2.593 0 1 DFAF N=C(N)c1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1 587162646 JYRHXDYORVYJTE-UHFFFAOYSA-N 310.332 2.802 0 1 DFAF CC[C@H](C)n1nccc1[C@@H]1NCCc2c1c(C(C)C)nn2C 962915894 VYADJVUXZZJHJH-SJCJKPOMSA-N 301.438 2.946 0 1 DFAF COC(=O)[C@H](C)C[C@@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C 962568912 LQDXUDPWEWTKLQ-MBNYWOFBSA-N 321.417 2.821 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=COC(C(=O)O)=C2)N1 962949175 PMIOETVDUSBKLK-VOJFVSQTSA-N 310.353 2.800 0 1 DFAF CN1C(=O)C[C@H](c2nc3cccc(O)c3[nH]2)[C@H]1c1ccccc1 1772573950 TUISNCURZNGDOL-YVEFUNNKSA-N 307.353 2.956 0 1 DFAF CNC1CN([C@@H]2c3ccccc3CCc3ccc(OC)cc32)C1 19367452 VIDUWIVCTNAZSQ-HXUWFJFHSA-N 308.425 2.787 0 1 DFAF COc1ccnc(C[S@](=O)c2nc3c(F)cc(F)cc3[nH]2)c1 13603894 DIEUMUPLDKSAPI-JOCHJYFZSA-N 323.324 2.553 0 1 DFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)NCc1ccccc1Cl 103965687 ARWGOBZZNZFYHQ-BZPMIXESSA-N 319.788 2.712 0 1 DFAF CCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 101236162 VSMSPNOOUZZGMO-ZIAGYGMSSA-N 303.406 2.832 0 1 DFAF COc1ccc(Cn2cc[n+](Cc3ccc(OC)cc3)c2)cc1 58541262 IUGOTNGRIGXJFD-UHFFFAOYSA-N 309.389 2.889 0 1 DFAF CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403197 ONALMBFBMOZHSN-ISTRZQFTSA-N 310.388 2.872 0 1 DFAF CC(C)c1noc(COc2ccc(Cl)cc2OC2CNC2)n1 118527394 UDEKHKDBDDWZMI-UHFFFAOYSA-N 323.780 2.776 0 1 DFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@H]2[C@@H](C5)N3[C@H]1O 2356647855 ISOYOLNBQRJHFB-XVGLKXJOSA-N 310.441 2.584 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@H]1CC[C@@H]2O 2356649019 XBVMKNINHWDETP-CNDKDYJWSA-N 306.446 2.930 0 1 DFAF Nc1ccc(Cl)cc1C(=O)NCCCCCn1ccnc1 26382161 GUPPTGSIFUHKOF-UHFFFAOYSA-N 306.797 2.719 0 1 DFAF O=C(NC1CC1)c1cc(Cc2ccc(C(F)(F)F)nc2)c[nH]1 1911571686 OGTJHCLOYICNNZ-UHFFFAOYSA-N 309.291 2.912 0 1 DFAF Cn1ccc(Nc2ncnc3ccc(Oc4cnccn4)cc23)n1 45284207 VDNZMIFVFXYAMK-UHFFFAOYSA-N 319.328 2.689 0 1 DFAF CNc1ccc(N2C(=O)c3ccc(OCCF)cc3C2=O)cc1 40410074 YNOCXPFCFLITKO-UHFFFAOYSA-N 314.316 2.877 0 1 DFAF CN1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1 96909244 ZHMNAZUWWAHUOT-UHFFFAOYSA-N 301.308 2.885 0 1 DFAF Cc1ccc(C)n2nc(CCc3c[nH]c(-c4nccs4)n3)nc12 147975632 MUGWQIUDYXTTIH-UHFFFAOYSA-N 324.413 2.978 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O 25542102 VFPMCLQMAUVEHD-QOUWSBASSA-N 306.446 2.930 0 1 DFAF biogenic COc1ccccc1CC(=O)c1cn(Cc2ccccc2)nn1 96932331 OZAITOIWYLVYJA-UHFFFAOYSA-N 307.353 2.760 0 1 DFAF O=[S@@](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)CC1CC1 586960221 VFLPTWQSDUSLDW-GOSISDBHSA-N 304.202 2.923 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3nc(C)ccc3[nH]2)cc1 587224842 KOALYTRJUWWYNP-UHFFFAOYSA-N 310.357 2.908 0 1 DFAF Cc1nc(-c2ccccc2)sc1Cc1nc2c(N)ncnc2[nH]1 587011956 OSTUHLDLDCPLPE-UHFFFAOYSA-N 322.397 2.958 0 1 DFAF CCOC(=O)C[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440292 FXLOZLGVQWKIPL-FZKQIMNGSA-N 316.353 2.545 0 1 DFAF Cc1nccn1-c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587559503 YWPBUIGWZCSCIR-UHFFFAOYSA-N 319.324 2.597 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nccnc1Cl)O2 587380071 PUPCGVYWTNRWIM-HNNXBMFYSA-N 303.749 2.901 0 1 DFAF CC(C)[C@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21 587827703 PXMTVZNYBGZCJG-OTYXRUKQSA-N 316.214 2.966 0 1 DFAF O=C(O)c1cc2nc(Cc3csc4nccn34)[nH]c2cc1F 587041483 ZXYXMVKUBBCBAS-UHFFFAOYSA-N 316.317 2.700 0 1 DFAF CN(C)c1ccc(-c2nc3c(Br)cncc3[nH]2)nc1 587195444 VGSBALYZWNRJGS-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C=O)n(C)c1)[C@@H](C2)C3=O 587431708 QLRKBDFKKOGQTM-KSSFIOAISA-N 311.337 2.509 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1ncn(C)c1C)N(C)[C@@H](C)C2 962642196 YRLIVVASNHNEEP-BBATYDOGSA-N 315.417 2.712 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1nocc1C)N(C)[C@@H](C)C2 962558940 AXESWUWEDDQTLH-GTNSWQLSSA-N 302.374 2.966 0 1 DFAF Cc1ccc(CNC(=O)[C@H]2CC(c3ccccc3F)=NO2)cc1 13478510 KTAMFCNUEDTRIK-QGZVFWFLSA-N 312.344 2.944 0 3 DFAF Cc1ccc(C(=O)CN[C@@H](C)CCc2ccc(C(N)=O)cc2)cc1 14958629 CUDFVFHWGNLDHN-HNNXBMFYSA-N 324.424 2.888 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13CC(=O)[C@@H](CC[C@@H]12)C3 2356381096 AEWXPTPDMUDJQX-NJBCJBTCSA-N 306.446 2.932 0 1 DFAF O=C(/C=C/c1ccccc1)N1Cc2ccccc2-n2nncc2C1 61924146 LBEASWSTQVVJAM-ZHACJKMWSA-N 316.364 2.823 0 3 DFAF O=c1[nH]c(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)no1 118365172 DHGWYBBUILQBHX-UHFFFAOYSA-N 309.112 2.794 0 1 DFAF CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@@H]2c2ccccc2)cc1 26579741 PHCFUFKRCHEUTJ-HZPDHXFCSA-N 316.378 2.514 0 1 DFAF CCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1 71317294 YQATZRMIXKASMD-UHFFFAOYSA-N 311.433 2.621 0 1 DFAF C[C@H]1CN(C(=O)Oc2ccc(Br)cc2)C[C@@H](C)N1 96307612 KQGFUXLWVVOQMR-AOOOYVTPSA-N 313.195 2.630 0 1 DFAF c1ccc(OCc2cc3n(n2)CCC[C@@H]3N2CCOCC2)cc1 299840660 YGWIOKFZGOJWKC-KRWDZBQOSA-N 313.401 2.629 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H](O)C2)N1 587826402 APYVTCRCOUKWPZ-IPURGOFSSA-N 314.198 2.863 0 1 DFAF c1ccc2c(c1)C[C@@H](c1nc3ccc(-n4cnnn4)cc3[nH]1)S2 587040897 JEYFMEZUZHQVDW-HNNXBMFYSA-N 320.381 2.928 0 1 DFAF CC[C@@]1(COC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760461 FALNRGCXQAIGNM-OCCSQVGLSA-N 301.308 2.584 0 1 DFAF O=C(O)[C@](F)(Cc1cccc(-c2ccccc2)c1)P(=O)(O)O 1772625389 MINFCJQIERTJJR-HNNXBMFYSA-N 324.244 2.824 0 1 DFAF O=C(Nc1ccc(OCc2ccccc2)cc1)P(=O)(O)O 13441076 OMHJMOZRXKICGW-UHFFFAOYSA-N 307.242 2.975 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3cc(F)ccn3)cc2)CO1 169701164 NPWQVVLFTBUROZ-AWEZNQCLSA-N 300.337 2.610 0 1 DFAF Nc1ccc2oc(N3CCN(CCc4ccccc4)CC3)nc2c1 1857579177 VJAGVFWJPAWBKZ-UHFFFAOYSA-N 322.412 2.775 0 1 DFAF Clc1cc(-n2ccnc2)cnc1-c1ccc(-c2nn[nH]n2)cc1 1857649272 BSZAWRUQZWTMAV-UHFFFAOYSA-N 323.747 2.768 0 1 DFAF Cc1cccc(-c2nc(N=c3cc[nH]cc3)c3cccn3n2)n1 1857762809 BYPWTZRGWLOOAC-UHFFFAOYSA-N 302.341 2.660 0 1 DFAF C[C@H]1CN(C(=O)CCC(=O)N2CCCCC2)c2ccccc2O1 6798235 FDWVPBVGGYDFRP-AWEZNQCLSA-N 316.401 2.593 0 3 DFAF O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(Cc2ccccc2)CC1 28765238 LOTBQJOSUYUTOG-QZTJIDSGSA-N 313.445 2.987 0 1 DFAF CCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O 61931205 WPDCODFKWPPISQ-UHFFFAOYSA-N 301.383 2.788 0 3 DFAF COc1cc2c(cc1O)[C@H]1Oc3c(ccc(OC)c3O)[C@@H]1CO2 3200801 VAQJBUHMKPFSRD-MGPLVRAMSA-N 316.309 2.725 0 1 DFAF biogenic O=S(=O)(NO)c1cc(-c2nc3ccccc3s2)cs1 38219812 UVJUJLBCHMCLPX-UHFFFAOYSA-N 312.397 2.692 0 1 DFAF C/C=C1/[C@@H]2N3CC[C@H]1C(C(=O)OC)=C1Nc4ccccc4[C@@]12CC3 85975308 BJAFGFIFFFKGKA-GJPFUNSRSA-N 322.408 2.831 0 1 DFAF O=C(O)c1ccc2c3c1C(=O)N(c1ccccc1)[C@]3(O)CCC2 40940561 UCXWFNHFTDRULH-SFHVURJKSA-N 309.321 2.527 0 1 DFAF COc1cc(O)c(-c2cc3ccc(O)cc3oc2=O)cc1OC 238760668 RWSMGEUAEMTDMR-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF Cn1c(-c2ccc(Cl)c(C(F)(F)F)c2)ncc(O)c1=O 145028159 BESHXQPCRPHKTJ-UHFFFAOYSA-N 304.655 2.825 0 1 DFAF COc1ccc([C@@](C)(O)c2nc(N(C)C)nc3ccccc23)cc1 299862831 KBMXYKCJVFIVGE-LJQANCHMSA-N 323.396 2.960 0 1 DFAF CCOC(=O)[C@]1(C)[C@H](C)NC(=S)N(C)[C@H]1c1ccccc1 473159741 XNQALNDOPHDPGU-DETPVDSQSA-N 306.431 2.506 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(OC)nn1 587871480 IPERKFSRCNBGHM-UHFFFAOYSA-N 314.320 2.876 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc[nH]2)N1 587789157 CMTKISQNZAUMEQ-JMCQJSRRSA-N 310.170 2.935 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C2CC2)N1 587825965 IUIWBLBFZIIGAI-CLAHSXSESA-N 314.198 2.720 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C(=O)O)nc1)O2 587392968 ABDYBAZXYUZLCZ-KRWDZBQOSA-N 312.325 2.551 0 1 DFAF CCOC(=O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587777524 OVLWEACFPPTOPM-UHFFFAOYSA-N 323.221 2.718 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(C)(C)O)nc1)O2 587393460 GWSCQJACEVJLOL-HNNXBMFYSA-N 312.369 2.906 0 1 DFAF COc1cc2c(cc1OC)[C@@H](c1cc(C)no1)N(C)[C@H](C)C2 962571905 PFAGIZGMPMTOQH-DIFFPNOSSA-N 302.374 2.966 0 1 DFAF Cc1cc2c(cc1F)[C@H](c1cnc(C(C)C)nc1N)NCC2 962373678 IRCLIQWITNAFQI-OAHLLOKOSA-N 300.381 2.865 0 1 DFAF O=C(NCC(=O)N1C2CCC1CC2)Nc1ccc2cnccc2c1 1772597527 QSVULMAXJZKPDA-UHFFFAOYSA-N 324.384 2.510 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)s1 13674080 CRWSPYDTBBFVCM-UHFFFAOYSA-N 306.314 2.705 0 1 DFAF COc1ccc(CCN[C@H]2CCCc3c2ccc(=O)n3C)cc1 13743272 SBRBJWYQOXCHCR-KRWDZBQOSA-N 312.413 2.604 0 1 DFAF CCN(CC)CCOC(=O)C1(c2ccc(N)cc2)CCCC1 13824757 OLFHMLWLWPTTSG-UHFFFAOYSA-N 304.434 2.966 0 1 DFAF Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21 14959805 PAMZHNHIZCTSRT-UHFFFAOYSA-N 317.654 2.798 0 1 DFAF COc1cccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)[C@H]32)c1 169726047 FKUBDRJBQVSISP-GJZGRUSLSA-N 322.389 2.926 0 1 DFAF Cc1ccc(O)c([C@@]2(O)C(=O)Nc3cc(C(F)(F)F)ccc32)c1 29306848 NJBBCPKVYZWBGH-OAHLLOKOSA-N 323.270 2.907 0 1 DFAF CCOCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12 72323127 YSYBKOXYJJMPCW-UHFFFAOYSA-N 303.406 2.948 0 1 DFAF CCC/C(=C\c1ccccc1OC[C@H](O)CNC(C)C)CO 40466724 BHKMQOUEAZCGNV-IUYQLWOBSA-N 307.434 2.600 0 1 DFAF COc1cnc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C 141641621 GONMKGVNDZCXFL-UHFFFAOYSA-N 315.764 2.827 0 1 DFAF CC[C@H](C)Nc1nccc(-c2cnc3sc(C)cn3c2=O)n1 299850280 XSBCOEJEPFUKAF-VIFPVBQESA-N 315.402 2.732 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C(=O)O)[C@H](C)C1)O2 587407777 KXBYLSBAIDXIRP-CZIZLABSSA-N 303.358 2.802 0 1 DFAF O=C1C[C@@H](c2c[nH]nc2C(=O)O)Oc2c1ccc1c2CCCC1 587523235 HTHFXVCXLRCHPT-AWEZNQCLSA-N 312.325 2.693 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587444127 SICHWRBETKLZLC-SGTLLEGYSA-N 312.321 2.898 0 1 DFAF FC(F)(F)c1ncc2nc(Cc3csc4nccn34)nc-2[nH]1 587040388 KJERIRBCPUXGBG-UHFFFAOYSA-N 324.291 2.623 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN)(c1ccc(F)cc1)O2 587384511 LOUNUTDDAYKTSO-QGZVFWFLSA-N 300.333 2.536 0 1 DFAF CCN(/C=C(\F)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3)CC 587423303 WMTIMZKKWKFOQU-WLBDENLKSA-N 305.349 2.964 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc4ccc(F)cn14)[C@@H](C2)C3=O 587428108 NJZGJUAHVXIXED-KPZWWZAWSA-N 324.311 2.971 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587087417 PWWURFIJYPIUCI-UHFFFAOYSA-N 314.658 2.669 0 1 DFAF Cc1nc2cc(C(=O)N3CCNCC3)ccc2n1C1CCCC1 206496129 UDUPOTICPSTLOM-UHFFFAOYSA-N 312.417 2.505 0 3 DFAF Cc1cnc(NC(=O)CCCOc2cccc(CO)c2)s1 1857583772 ANHCELCWAGAMTP-UHFFFAOYSA-N 306.387 2.742 0 1 DFAF CC(C)=CCn1c2ccc(NC(=O)OCCF)cc2c(=O)n1C 1857603470 PDHWPKGMYXJFQP-UHFFFAOYSA-N 321.352 2.824 0 1 DFAF N#Cc1cccc(CC(=O)Nc2ccc([C@@H]3CCNC3)cc2)c1 117722787 HXADVBSYFGDARE-QGZVFWFLSA-N 305.381 2.816 0 1 DFAF O=C1c2ccc3ccccc3c2C(=O)N1[C@@H]1CN2CCC1CC2 29341865 IJXPPGBIYBCBLS-MRXNPFEDSA-N 306.365 2.530 0 1 DFAF CNc1ccc2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1 28562944 DHTWZYKYIXSKDM-UHFFFAOYSA-N 301.371 2.502 0 1 DFAF CNc1cccc2c1ccn2S(=O)(=O)c1ccc(N)cc1 28529044 HSPIDKMVFPAJCH-UHFFFAOYSA-N 301.371 2.502 0 1 DFAF CCNC(=S)Nc1ccc2c(c1)c(=O)n(C)n2CC=C(C)C 61896223 ZEBCANONJWDSSU-UHFFFAOYSA-N 318.446 2.613 0 3 DFAF COc1cc2c(cc1O)[C@H]1Oc3cc(OC)c(O)cc3[C@@H]1CO2 14763349 RIVCVLWKSXZCKZ-DYZYQPBXSA-N 316.309 2.725 0 1 DFAF biogenic OCc1ccc(-c2ccc3ncc(-c4cccnc4)n3n2)cc1 74385938 WRZRTJZTIMUWBR-UHFFFAOYSA-N 302.337 2.951 0 1 DFAF C[C@@H]([C@H](O)c1cccc(O)c1)N(C)CCc1cccc(O)c1 85486975 MIYFZRQLMPFNSJ-UGSOOPFHSA-N 301.386 2.694 0 1 DFAF biogenic,in-vitro CC(C)(NC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 95578759 KPPHXSVTHKCLAG-UHFFFAOYSA-N 310.357 2.913 0 1 DFAF COC(=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587041107 VLLUZSNAAIJXCE-UHFFFAOYSA-N 312.354 2.650 0 1 DFAF O=C1O/C(=C/c2nc3cccc(C(=O)O)c3[nH]2)c2ccccc21 586907230 VFHJDPJWEJRLST-MDWZMJQESA-N 306.277 2.930 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2c(C)nccc2[nH]1)C(C)C 586932833 JLOOEHHMLZYCLA-ZDUSSCGKSA-N 324.450 2.683 0 1 DFAF O=C(Nc1ccccn1)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873959 QMPSPMXPBIUBJU-UHFFFAOYSA-N 324.271 2.469 0 1 DFAF Nc1ccc(/C=C/c2nc3nc(Br)c[nH]c-3n2)cc1 587251248 DHMKRAKWPZVNTK-ZZXKWVIFSA-N 316.162 2.820 0 1 DFAF COc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1C 587228184 IDSJMJPCUDZPRC-UHFFFAOYSA-N 323.396 2.781 0 1 DFAF CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2O 169316819 ZTUJLHLCHXMBLQ-QRVBRYPASA-N 301.430 2.831 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1 169351905 XHSWNAWNVXTEEN-JGGQBBKZSA-N 313.353 2.583 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@]1(C)c1ccccc1 169723396 ZGXJMBYNJXMZKL-KSSFIOAISA-N 315.369 2.655 0 1 DFAF O=C(NC1C[C@H]2CC[C@H](C1)N2C[C@@H]1CCCO1)c1ccccc1 101444606 MKDFWWSSCBFLQD-KURKYZTESA-N 314.429 2.591 0 1 DFAF Cn1c(=N)n(C[S@@](=O)c2ccc(Cl)cc2)c2ccccc21 29127570 VTIZQFVZBLLQAD-NRFANRHFSA-N 319.817 2.878 0 1 DFAF Cc1ccccc1C(=O)[C@](O)(Cn1cncn1)c1ccccc1C 26007395 PIKNGUXIZKFPKE-IBGZPJMESA-N 321.380 2.666 0 1 DFAF N=C1N=C(O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1 38603510 YTYPKXGCVRKLLN-XCVCLJGOSA-N 305.135 2.766 0 1 DFAF C[C@@H](CSc1ccc(F)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587171534 OAEDDLOWBMDAJV-QMMMGPOBSA-N 303.366 2.752 0 1 DFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3nc(OC)ccc3[nH]2)cc1 587787386 VEHLDDMNNFBBQG-OLZOCXBDSA-N 323.352 2.910 0 1 DFAF N[C@]1(c2nc3ccc(SC(F)(F)F)cc3[nH]2)CCOC1 587248115 DIYWXIHHOGRULW-LLVKDONJSA-N 303.309 2.749 0 1 DFAF CC(=O)N[C@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514205 VYCYGJUCBLNMSD-ADLMAVQZSA-N 301.386 2.814 0 1 DFAF O=C1c2ccc(O)cc2OC2(COC2)[C@H]1c1ccc(F)cc1 587355940 HGAJVQBURXGLRC-HNNXBMFYSA-N 300.285 2.659 0 1 DFAF COC(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2c1OC 587963868 UZXHJBBAUTVYIC-UWVGGRQHSA-N 316.357 2.516 0 1 DFAF COC(=O)c1csc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587412605 JNQMTTCXAPXLHL-LBPRGKRZSA-N 318.354 2.527 0 1 DFAF Cc1cc(Br)c2[nH]c([C@H](O)C(C)(C)CO)nc2c1 586901910 JDMLPNGXCIYUEL-NSHDSACASA-N 313.195 2.686 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1cccc(O)c1 19418882 FDOCXSFXXSHWOF-WSTOHFRZSA-N 317.341 2.813 0 1 DFAF CN(C)CCN1C(=O)[C@H](Cc2ccccc2)Oc2ccccc21 169324450 YUZVRKZAGPJIGQ-SFHVURJKSA-N 310.397 2.585 0 1 DFAF O=C(O)c1ccc2nc(-c3cc4ccc(O)cc4oc3=O)[nH]c2c1 4370967 BTZWQRDXXRSNHO-UHFFFAOYSA-N 322.276 2.740 0 1 DFAF O=C(NC[C@@H]1CCCO1)c1noc2c1CSc1ccccc1-2 6817376 IMZTXFRYSKMCSA-JTQLQIEISA-N 316.382 2.856 0 1 DFAF Oc1ccc2c(-c3ccccc3)cc(N3CCOCC3)nc2n1 102231254 RXBPQAOQTQSZCZ-UHFFFAOYSA-N 307.353 2.839 0 1 DFAF CCc1cc(O)n2nc(NCc3ccccc3Cl)nc2n1 21178401 QMLLBYGEUDGNLE-UHFFFAOYSA-N 303.753 2.658 0 1 DFAF COC(=O)[C@@H]1Cc2c([nH]c3ncc(C)cc23)[C@H](c2ccccc2)N1 28867652 PTNVDZVVXRODCI-HOTGVXAUSA-N 321.380 2.648 0 1 DFAF CC1(C)[C@H]2CC[C@@]34CC[C@H](C[C@H]3[C@@]2(C)CC[C@H]1O)[C@@H](O)C4=O 2356596844 QSZGCWBXURYWIN-BPNSTGNWSA-N 306.446 2.930 0 1 DFAF O=C(Nc1ccc2ccccc2c1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863959 NAXZAHFPAICETF-FZKCQIBNSA-N 311.337 2.657 0 1 DFAF CC1(C)C[C@H](N)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@H]12 2356820130 FIMGMQVVWXBPBW-PDWMJMLSSA-N 322.493 2.684 0 1 DFAF Cc1c(Cc2cnc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1 1911575990 YEXOLNZPCPKTAD-UHFFFAOYSA-N 324.306 2.615 0 1 DFAF COc1c(Cl)cnn(-c2cccc(Br)c2)c1=O 45352508 AFFCHAJTDYUUQL-UHFFFAOYSA-N 315.554 2.657 0 1 DFAF COc1ccccc1-c1c[nH]c2ncnc(N3CCC[C@@H](O)C3)c12 224874211 PLQIAEXRNLFVCU-GFCCVEGCSA-N 324.384 2.595 0 1 DFAF Cc1cnn2c1[nH][n+](=O)c1ccc(NCc3ccccc3)cc12 377845082 AEVRHEGSHPWTEG-UHFFFAOYSA-N 306.349 2.651 0 1 DFAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccc(Cl)cc1 473154569 IPEJAFUVRYMJOQ-YNZJMPHRSA-N 324.808 2.994 0 1 DFAF COc1cncc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587058644 HVQNCVXFTFSZCR-NSHDSACASA-N 302.765 2.862 0 1 DFAF O=C(/C=C/c1nc2cc(F)cnc2[nH]1)Nc1ccc(F)cc1 587167357 RGSIBLQHNMWOGL-AATRIKPKSA-N 300.268 2.888 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(N)c(O)c1)[C@@H](C2)C3=O 587432417 LSJLZSNITUIRPA-KPZWWZAWSA-N 311.337 2.646 0 1 DFAF COc1ccc(C[C@H](C)c2nc3c(N)ccnc3[nH]2)cc1OC 587926890 PQMVJKFBSOQZEG-JTQLQIEISA-N 312.373 2.904 0 1 DFAF O=[S@](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)CC1CC1 586959699 PKPJAGUZAQYZGA-SFHVURJKSA-N 304.202 2.923 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc(C(C)(C)C)no1)O2 587395827 UNDCJDIJFLXXJO-GFCCVEGCSA-N 301.346 2.964 0 1 DFAF C[C@@H]1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1 5148259 PPLLCVXNZPOPEG-SNVBAGLBSA-N 305.328 2.925 0 3 DFAF O=C(c1cc(-c2cc(F)cc(F)c2)co1)N1C[C@@H]2CNC[C@@H]2C1 169711201 VQARKUIJPANZHP-BETUJISGSA-N 318.323 2.516 0 1 DFAF COc1ccc([C@@H]2C[C@@H](c3ccco3)n3nc(N)nc3N2)cc1 803152 MDNRQIXZXGSFLN-STQMWFEESA-N 311.345 2.608 0 1 DFAF CCN(C)[C@@H](C)CN1CCc2c(c(=O)oc3cc(C)ccc23)C1 27735980 HVVWUWQWZONEDI-AWEZNQCLSA-N 314.429 2.800 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccccc2)c1Br 26484753 WAIXPTZIWAKDPT-UHFFFAOYSA-N 317.164 2.546 0 1 DFAF CC(C)=CC(=O)OCc1cc(=O)oc2cc3c(cc12)OCO3 26398135 IMJWMTQUQAGGCA-UHFFFAOYSA-N 302.282 2.531 0 1 DFAF Oc1ccc(-c2nnc([C@H](O)c3ccccc3)s2)c(O)c1 28712200 DJPASDAVXAJVGJ-CYBMUJFWSA-N 300.339 2.698 0 1 DFAF CC=C1CN2CC[C@@]34C(=Nc5ccccc53)[C@H]2C[C@H]1[C@H]4C(=O)OC 2356552302 LITYYRLWHAQJQS-PJKMLTEKSA-N 322.408 2.854 0 1 DFAF O=C(O)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 35517380 WVELGJHDATYXHR-GFCCVEGCSA-N 317.370 2.576 0 1 DFAF O=c1sc(Nc2ccc(Br)cc2)nc2n[nH]cc12 34532177 HBRXTNRMKOFFHA-UHFFFAOYSA-N 323.175 2.886 0 1 DFAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccnc3)cc2C1 35857188 JYFFQMUEOPGGBU-KRWDZBQOSA-N 316.426 2.544 0 1 DFAF CC(=O)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 1911571380 MIZGXUKHBKBHPK-JTQLQIEISA-N 318.181 2.905 0 1 DFAF COC(=O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO 14810851 RPJKCXYNOLKCID-CVEARBPZSA-N 318.454 2.555 0 1 DFAF biogenic CCn1cnc2ccc3nc(C(=N)OC(C)C)sc3c2c1=O 40379717 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587255304 CRLGDWSJAJTNBW-SNVBAGLBSA-N 313.142 2.577 0 1 DFAF Cc1nc2ccc(O)c3c2c(c1CCO)-c1ccccc1C3=O 586989724 CYUKVAKBLYTCJR-UHFFFAOYSA-N 305.333 2.995 0 1 DFAF O=C(/C=C/c1nc2c(Cl)ncnc2[nH]1)Nc1ccc(F)cc1 587167160 OEDWWXVZLCSHBW-AATRIKPKSA-N 317.711 2.797 0 1 DFAF CC(C)(C)OC(=O)N1CCC[C@](O)(c2cc3ncccc3[nH]2)C1 1857559362 MXRSKNWDXWWICO-QGZVFWFLSA-N 317.389 2.781 0 1 DFAF CC(C)N/C(=C1/N=CN(C(C)C)C1=O)c1cc2cccnc2[nH]1 148845869 NICQZSCLZSTGOQ-CCEZHUSRSA-N 311.389 2.508 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NC3CCCCC3)=C[C@H]2N1 101109500 XRCRSWYNICPEKY-TZMCWYRMSA-N 312.335 2.966 0 1 DFAF CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1 103242174 BQWLIDAUTKRGNB-UHFFFAOYSA-N 301.394 2.545 0 1 DFAF COc1c(C)c2c(c(O)c1C/C=C/CCCC(=O)O)C(=O)OC2 27977576 VCPBZJIJUCNNMZ-HWKANZROSA-N 320.341 2.733 0 1 DFAF CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2)[C@@H]1C 100877706 RHYWXBNKDLNMDH-VIZZQPHQSA-N 312.457 2.980 0 1 DFAF Cc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](C)N2)cc1 103245062 NQJZLTOUVJMHIB-LBPRGKRZSA-N 304.353 2.895 0 1 DFAF CC(C)N1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O 28528334 QPTMZOPSAVWQIH-GFCCVEGCSA-N 305.765 2.693 0 1 DFAF NC(=O)[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O 26567688 SPDAMHBPHFBPIR-SJORKVTESA-N 311.381 2.664 0 1 DFAF CCc1cc2n(c1C(=O)c1ccc(F)cc1)CC[C@@H]2C(=O)O 27903030 FSMLPSCEDRWLEO-ZDUSSCGKSA-N 301.317 2.993 0 1 DFAF OC1([C@@H](CN2CCNCC2)c2ccc(F)cc2)CCCCC1 34442917 IQHHTOSZORUSLE-KRWDZBQOSA-N 306.425 2.510 0 1 DFAF in-vitro COc1cc2ccc(OC3C[C@@H]4CC[C@H](C3)N4C)cc2oc1=O 72317190 AEBQVERLXFKJNU-NNQSOWQGSA-N 315.369 2.806 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1 49050592 PRASMQLZOLEZGH-HOTGVXAUSA-N 306.369 2.783 0 1 DFAF CN1CC[C@@]2(CCCC2=O)[C@]12C(=O)Nc1ccc(Cl)cc12 49112571 ZGCQQNOSHCIHEN-CVEARBPZSA-N 304.777 2.562 0 1 DFAF COc1cc2c(cc1CC/C=C/C(=O)N1CCCC1)OCO2 146755695 SXMGPVCNUOXFBE-XVNBXDOJSA-N 303.358 2.535 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(N3CCc4ccccc43)n2)CC1 299845554 GPOWPOIXOOBZKA-SHTZXODSSA-N 310.401 2.886 0 1 DFAF Cc1cc(Cc2nc3ncc[nH]c-3n2)ccc1Br 586975557 DWXIBWJZEABDTP-UHFFFAOYSA-N 303.163 2.966 0 1 DFAF O=S(=O)(Cc1nc2cc(F)c(F)cc2[nH]1)C1CCCC1 586925155 WIVMSIGTHSXDAS-UHFFFAOYSA-N 300.330 2.699 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(CCO)cc1)[C@@H](C2)C3=O 587452824 VHGXYYFNMBKVFV-KXBFYZLASA-N 310.349 2.719 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C)C2)N1 587770283 SGLKUJLADGDFIW-XPTSAGLGSA-N 313.214 2.653 0 1 DFAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 587069881 LQSXWAZZADBWKO-MRVPVSSYSA-N 315.764 2.965 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(O)cc2[nH]1 587043500 RRTSTXPPULTNHA-GFCCVEGCSA-N 305.403 2.889 0 1 DFAF O=C(/C=C/c1nc2cc3c(cc2[nH]1)OCO3)Nc1ccccc1 587243117 ARKKIRUFPPQXNJ-VOTSOKGWSA-N 307.309 2.944 0 1 DFAF N[C@H](N=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782666 WKVIUCNJEPUMPY-QGZVFWFLSA-N 324.340 2.573 0 1 DFAF Oc1ccc(C2(c3nc4c(S)nc(S)nc4[nH]3)CC2)cc1 586898005 DTEUNMRDQCRJFR-UHFFFAOYSA-N 316.411 2.716 0 1 DFAF N=c1cc[nH]cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 587248813 FLONJFWTCCKKIP-UHFFFAOYSA-N 324.569 2.848 0 1 DFAF CN[C@H](c1cccnc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587222446 LBAZYZPBDYHWNW-LLVKDONJSA-N 307.279 2.681 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(CC3CC3)CC1)O2 587392846 DTLQFMKBTFTMHZ-UHFFFAOYSA-N 300.402 2.787 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587224966 UBPCGDHQWSJISD-VIFPVBQESA-N 308.172 2.969 0 1 DFAF Cc1nnc2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nn12 587876994 YVZOMHCYZFEVAF-UHFFFAOYSA-N 308.276 2.530 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C(=O)OC)(C(C)C)CC2=O 587478165 IDUZJAGCUODBCP-QGZVFWFLSA-N 306.358 2.878 0 1 DFAF CC[C@@H](C)n1nccc1[C@@H]1NCCc2c1c(C(C)C)nn2C 962915893 VYADJVUXZZJHJH-PXAZEXFGSA-N 301.438 2.946 0 1 DFAF NC(=O)N1CCc2cc(-c3cncc(C(F)(F)F)c3)cnc21 1772654533 QMEZWRDIWSKWAM-UHFFFAOYSA-N 308.263 2.604 0 1 DFAF COc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C(=O)O 1772638120 LGKJTUWSEPMJHP-UHFFFAOYSA-N 321.354 2.503 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@H]2CC[C@@H]1CN2C 13586862 ODPKAIDRLKQEGE-GPCCPHFNSA-N 324.808 2.570 0 1 DFAF COc1cc(Cc2ccccc2)cc(C(=O)CC(=O)C(=O)O)c1 13675101 DURCHZYKXQAPKN-UHFFFAOYSA-N 312.321 2.513 0 1 DFAF O=C1c2cc3c(cc2N[C@@]1(O)c1ccc(Cl)cc1)OCO3 169326346 QTKYGXKQJDWPRP-OAHLLOKOSA-N 303.701 2.522 0 1 DFAF CCCC1=Nc2ncnn2[C@@H](c2cccs2)[C@@H]1C(=O)OCC 169690758 GTMKYTATFZTZSE-OLZOCXBDSA-N 318.402 2.995 0 1 DFAF O=C1NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@@H]2C[C@H]12 168854274 ZESFDYAOVCZMFJ-OLZOCXBDSA-N 303.321 2.965 0 1 DFAF Cc1cc(O[C@H]2CCCOC2)cc(C(=O)Nc2ccccn2)n1 1857544463 PLBWBQFOCOXEBG-ZDUSSCGKSA-N 313.357 2.595 0 1 DFAF Cn1nc(C2CC2)c2ccc(N=c3[nH][nH]c4ncccc34)cc21 1857651152 BOBGBFGRCGCNSE-UHFFFAOYSA-N 304.357 2.888 0 1 DFAF O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCCC1 211872 UDDDJUKLGADQMK-UHFFFAOYSA-N 306.749 2.684 0 1 DFAF CC(=CC=C[C@H]1[C@@H]2[C@H](C=C[C@H]1C)C[C@H](CO)[C@H](O)[C@@H]2C)C(=O)O 2356532215 HOZHXCYISCFSFQ-GDRNJXFJSA-N 320.429 2.637 0 1 DFAF CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCCC2)C[C@@H]1C(C)C 2356606722 BNSMMNRZIPYKAB-OKZBNKHCSA-N 320.477 2.990 0 1 DFAF CCCc1cc(=O)c([C@H]2OC(=O)c3cc(O)cc(OC)c32)co1 2356825721 HFGKCTXQIBTIJJ-MRXNPFEDSA-N 316.309 2.566 0 1 DFAF c1c2c(cc3c1OCO3)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 39291516 DEXCWVBNPJKCOQ-HNNXBMFYSA-N 323.348 2.800 0 1 DFAF C[C@@H]1C[C@@H](O)CC[C@@H]1NC(=O)NCCCCc1ccccc1 1911574376 RNXIGHSJBVOLTC-PVAVHDDUSA-N 304.434 2.858 0 1 DFAF CN1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(N)nnc21 73295906 PHGFUINWXWRJLN-UHFFFAOYSA-N 324.775 2.705 0 1 DFAF NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12 45390193 RSVUNKKDIROCQS-UHFFFAOYSA-N 300.383 2.502 0 1 DFAF in-vivo CCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)O 49035074 GXDVHWJUYDHZKB-UHFFFAOYSA-N 313.357 2.765 0 1 DFAF in-vitro CN(c1cccnc1)c1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1 145223832 MAFLUZXIYFUXOK-UHFFFAOYSA-N 324.388 2.649 0 1 DFAF Fc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@H]1CNCCO1 149996637 KMOOSEYITTVKFL-MRXNPFEDSA-N 314.364 2.898 0 1 DFAF COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@@H](C)CC[C@H](O)C1(C)C 257385317 BGEVVKDFAMDZGO-GYOIFBIXSA-N 304.386 2.964 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@](C)(C(=O)CCO)[C@H]1C(=O)O 257540252 SFTQDPVLDKOILY-ZOIUENGPSA-N 308.418 2.903 0 1 DFAF endogenous,in-man c1ccc(N2C[C@@H]3C[C@H]2CN3c2ccnc3nsnc23)cc1 299820667 IBADELDOVNBXQP-STQMWFEESA-N 309.398 2.554 0 1 DFAF O=C(NCCCO)c1ccc(-c2ccc(Br)cc2)o1 2178320111 HYVMXETZUJTDLA-UHFFFAOYSA-N 324.174 2.821 0 1 DFAF COCc1cnc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 587452196 RFTLDVGWLNNFLQ-IAQYHMDHSA-N 317.366 2.787 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC[C@H]1CC)CC2=O 587479805 CSNRQUMCYRJFLS-ZMZPIMSZSA-N 317.385 2.595 0 1 DFAF CN(C)c1ccc(-c2nc3ncc(Br)cc3[nH]2)nc1 587194513 HIZAUQDCDKCUMR-UHFFFAOYSA-N 318.178 2.848 0 1 DFAF FC(F)COc1cccc(-c2nc3ncnc(Cl)c3[nH]2)n1 587123533 KKEFTWHIBJSIAV-UHFFFAOYSA-N 311.679 2.712 0 1 DFAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3c(N)ncnc3[nH]2)c1 587241678 FZXWCFAGCQQIEK-UHFFFAOYSA-N 324.388 2.977 0 1 DFAF Cc1nn(Cc2nc3c(C)nccc3[nH]2)c(C)c1Br 586978846 KQFRFFBZEBEUHD-UHFFFAOYSA-N 320.194 2.890 0 1 DFAF CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895755 XDJKJJCQGFUFKH-UHFFFAOYSA-N 316.382 2.516 0 1 DFAF COc1cncc(OC)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587393630 JSVXQIZGJDKILO-CYBMUJFWSA-N 314.341 2.696 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccnn1C 587872426 LSRNDGPQNADBQR-UHFFFAOYSA-N 314.320 2.510 0 1 DFAF COc1ccccc1N1CCN(Cc2ccc(C=O)s2)CC1 13445373 NZGIGUXZZCUKJN-UHFFFAOYSA-N 316.426 2.891 0 1 DFAF c1ccc(CNCCCNCCCNCc2ccccc2)cc1 13550519 MOLRREGQYFAARJ-UHFFFAOYSA-N 311.473 2.936 0 1 DFAF N#CN1CC[C@@H](NC(=O)Nc2cccc(Cc3ccccc3)c2)C1 1857544369 ZLVROHQQCMMBIY-GOSISDBHSA-N 320.396 2.954 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)[C@H]1C 5148495 ATMGIUWACRWJMB-HOSILWTGSA-N 303.450 2.949 0 1 DFAF O[C@@]12COc3cc4occc4cc3[C@H]1Oc1cc3c(cc12)OCO3 14612775 QVTNCCTYKIEOIS-QZTJIDSGSA-N 324.288 2.875 0 1 DFAF biogenic C[C@@H]1CC[C@H](C(C)(C)O)[C@@H]2C=C(COC(=O)CC(=O)O)CC[C@H]21 14918623 KNMTVSXNKQTBFZ-BEAPCOKYSA-N 324.417 2.774 0 1 DFAF biogenic C[C@@H]1Cc2cc(F)cc(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c2O1 26950712 ITPCIXZLLSUVGL-FMVWZJFZSA-N 319.376 2.931 0 1 DFAF COc1cc2c(c(OC)c1)C(=O)[C@](C)(c1ccccc1)C(=O)N2 28978343 JAZAKAQKSVJPJP-SFHVURJKSA-N 311.337 2.797 0 1 DFAF O=C(O)CCC/C=C/CCCNS(=O)(=O)c1ccccc1 29473196 OUMPGEOOYZYXNI-OWOJBTEDSA-N 311.403 2.556 0 1 DFAF O=C(Nc1ccc(Br)cc1)O[C@@H]1CN2CC[C@@H]1C2 43079348 OXEQYIPQOXHENY-BXKDBHETSA-N 311.179 2.702 0 1 DFAF NCCC(=O)c1cccc(Oc2cccc(C(=O)CCN)c2)c1 89455741 JPOWNRBIZIPOQL-UHFFFAOYSA-N 312.369 2.542 0 1 DFAF O=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1 95585663 MWKAFWOLSRTBHM-UHFFFAOYSA-N 306.391 2.630 0 1 DFAF C[C@@H](O)CCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2CO1 103239319 ZEGJDKBUPYCRTG-PWSUYJOCSA-N 324.373 2.569 0 1 DFAF CC[C@H](O)c1nc2cccc(I)c2[nH]1 586901148 PFEUFBWJAFOFBB-QMMMGPOBSA-N 302.115 2.611 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587242223 JTYXHURHJHUUDR-KRWDZBQOSA-N 323.356 2.836 0 1 DFAF CC(=O)Nc1cnccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587390661 PMGHQSHEDYGAJI-INIZCTEOSA-N 311.341 2.637 0 1 DFAF COC(=O)c1ccc2nc(COc3cc(C)cc(C)c3)[nH]c2n1 587564227 GPDFALFNPXVRFX-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cncnc1 587587879 QIJZNUUKRUGKDB-QAPCUYQASA-N 320.304 2.885 0 1 DFAF CC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603374 MXMDUSSRQBHYSE-DYVFJYSZSA-N 314.293 2.587 0 1 DFAF Nc1cnc(F)cc1NC(=O)Nc1cc(C(F)F)ns1 1857766048 SFJREJRCVVEJQX-UHFFFAOYSA-N 303.269 2.841 0 1 DFAF COc1ccc(C=C[C@@H](c2ccc(OC)cc2)[C@@H](O)CO)cc1 2356421336 GNGDIGOWXGOJPI-OALUTQOASA-N 314.381 2.854 0 1 DFAF C[C@@H](c1c(F)cccc1Cl)S(=O)(=O)c1cccc[n+]1[O-] 27527248 MJFXLVYMKMDKIX-VIFPVBQESA-N 315.753 2.647 0 1 DFAF CCOC(=O)[C@@]1(C)CCCCN1C(=O)c1ccccc1OC 61895796 VAGIDEPQRZKZGW-QGZVFWFLSA-N 305.374 2.643 0 3 DFAF CC=C1CN2CC[C@@]34C[C@H]2[C@H]1C(C(=O)OC)=C3Nc1ccccc14 2356539258 IHNSJWNRRVPFCE-FTRWYGJKSA-N 322.408 2.831 0 1 DFAF C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4C[C@@]2(O)[C@@H]2C[C@H](O)[C@@H]5CCCC[C@H]5[C@]42N13 2356571975 LRLHCPGABATAKK-JCMXYPKNSA-N 317.473 2.550 0 1 DFAF CC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 149099853 HKWJLKHEENFSOT-LSDHHAIUSA-N 305.374 2.830 0 1 DFAF Cc1c(Br)ccc2nc(/C=C/S(C)(=O)=O)[nH]c12 586923503 NYXIVCHZEGCNBB-AATRIKPKSA-N 315.192 2.649 0 1 DFAF CS(=O)(=O)c1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 586926363 OOPODKHKWGDRTN-UHFFFAOYSA-N 307.762 2.682 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)OCC1(C)C 587482178 CGXXDTWGNPOUCJ-KRWDZBQOSA-N 304.342 2.632 0 1 DFAF O=C(O)c1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1F 587140232 JVBQJQMTHWARPZ-UHFFFAOYSA-N 304.252 2.699 0 1 DFAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cccnc2[nH]1 587040682 QWGHVWYKSNJQNH-JTQLQIEISA-N 306.391 2.940 0 1 DFAF C[C@]1([C@]2(F)CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508978 UUYNSSAUNISVTR-MSOLQXFVSA-N 318.344 2.945 0 1 DFAF O=C(O)COCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587563202 PKMUDRVYOYIGJF-UHFFFAOYSA-N 308.643 2.836 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587963864 UVXQKHZDZMJIEB-OLZOCXBDSA-N 315.417 2.661 0 1 DFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@@H]3C=C[C@H]2C3)N1 963226212 KQRXFSQAQPTENY-XHUIJJHTSA-N 306.365 2.625 0 1 DFAF CC(C)[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(F)cc1 13816972 SSMSROWTPHVUAJ-QGZVFWFLSA-N 304.409 2.723 0 1 DFAF Cc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1 150004263 MBUMJWNHWGAIBT-AWEZNQCLSA-N 304.781 2.843 0 1 DFAF O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=O)[nH]1 2466196 YGWUGLJJUZXZLF-UHFFFAOYSA-N 304.305 2.939 0 1 DFAF Cc1ccc([C@@H]2C[C@H]3C=C[C@@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 58601912 IHNCWQSEFKFQIZ-MZBWOGCUSA-N 315.413 2.933 0 1 DFAF CC(C)(C)[C@H]1CC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 101736223 LZEOXRIMCHKIDG-KKUMJFAQSA-N 305.418 2.946 0 1 DFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)NCc1ccccc1Cl 103965700 ARWGOBZZNZFYHQ-YRGRVCCFSA-N 319.788 2.712 0 1 DFAF CCNCC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccccc1 28219369 ZHOUQFXQGZXTBY-QGZVFWFLSA-N 323.440 2.812 0 1 DFAF CCN(c1ccccc1OC)S(=O)(=O)c1ccc(O)cc1 28568709 HRWABXYGLHQBHB-UHFFFAOYSA-N 307.371 2.616 0 1 DFAF CCOc1ccccc1-c1nc2c(nc3cccc(C)n32)c(=O)[nH]1 28523655 BLNPMBSMPIBJGY-UHFFFAOYSA-N 320.352 2.945 0 1 DFAF COc1ccc2c(c1O)-c1c(cc(O)c(OC)c1OC)CC2 197144608 PVNGHWXRMDPLRN-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCCc1cccc(F)c1 261104607 HDZWTAJVYGVJEQ-HXMKDPELSA-N 311.400 2.519 0 1 DFAF Cn1nnc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1C(F)F 587128215 HOWYQJXHYLWGGS-UHFFFAOYSA-N 306.320 2.989 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](c1ccnc(OC)n1)CC2=O 587488847 KQGUDAOEBQHCTP-OAHLLOKOSA-N 314.341 2.850 0 1 DFAF Cc1cc(O)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12 1772576167 RQPCCQZZYVZMOW-UHFFFAOYSA-N 314.385 2.825 0 1 DFAF COc1cnc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1 13781752 DXYPUTBSRFNDDU-UHFFFAOYSA-N 309.369 2.917 0 1 DFAF CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2ccccc21 13985202 BTVJQTZRSLQKDY-MSOLQXFVSA-N 300.377 2.510 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@H](O)[C@H](O)[C@@H]4O)cc1 15044661 SPLDXWBMWDTALK-CEXWTWQISA-N 308.333 2.654 0 1 DFAF endogenous,in-man Cc1cc(OC[C@H]2CCO2)cc(C(=O)Nc2nc(C)cs2)n1 1857620771 BDYJCHZQOQJZMD-LLVKDONJSA-N 319.386 2.575 0 1 DFAF O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccco1 4982781 OIUUJKNSBVBZHG-SMDDNHRTSA-N 303.339 2.621 0 3 DFAF COc1cc2c(cc1I)[C@H](C)CNCC2 28119623 IIXFGYNBVWNWNL-MRVPVSSYSA-N 317.170 2.549 0 1 DFAF C[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1 68203556 XZRKXJFOALQBID-UHFFFAOYSA-N 316.408 2.584 0 1 DFAF COc1ccc([C@H]2CC(=O)N(C(C)=O)C2)cc1OC1CCCC1 34820557 PHVDTFJIZIEPPO-AWEZNQCLSA-N 317.385 2.879 0 1 DFAF CCCCCCOc1cccc(CCNCC(=O)N(C)C)c1 140545810 IMFFKOWDBWQFOM-UHFFFAOYSA-N 306.450 2.866 0 1 DFAF O=C(O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 238757210 LUAUXSOIIMAYIM-IGGMLHCZSA-N 322.408 2.618 0 1 DFAF Clc1c[nH]c2nc(C[C@@H]3OCCc4ccsc43)nc-2n1 587037149 SPCLRKAIQCYPRJ-QMMMGPOBSA-N 306.778 2.876 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CSc1nncs1)O2 587411232 BZOJJGVARYTUQU-AWEZNQCLSA-N 321.427 2.945 0 1 DFAF COc1cc2nc(-c3c(OC)ccc(OC)c3OC)[nH]c2cn1 587927010 MYWXFCXCKZAMGR-UHFFFAOYSA-N 315.329 2.659 0 1 DFAF Cc1cc(Br)c2[nH]c(/C=C\S(C)(=O)=O)nc2c1 586923596 RMQCFEHXDVFWBU-ARJAWSKDSA-N 315.192 2.649 0 1 DFAF C[C@H](CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)CC(=O)O 587962592 HBTIXVCMWZSHDU-SNVBAGLBSA-N 316.336 2.931 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](Cc2ccccc2F)N1 962898838 OYKJWUWLKFYLDO-HOTGVXAUSA-N 303.308 2.848 0 1 DFAF O=C(O)c1cccc2c1CCN[C@H]2c1ccc(Cl)nc1F 963136072 XPGWVYAPTUPVBZ-CYBMUJFWSA-N 306.724 2.807 0 1 DFAF CO[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C 5857755 FIYHNDVUQSMJKI-HZPDHXFCSA-N 318.325 2.583 0 1 DFAF CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)c2cccnc12 211215 MQYBBXWJQBUNMJ-NSHDSACASA-N 308.403 2.710 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccc(C)cc1 103209108 JPNJWFGAOCLRPD-LLVKDONJSA-N 302.263 2.749 0 1 DFAF CCC(=O)N(c1ccc(OC)c(OC)c1)[C@@H]1CCC[C@H]1N(C)C 28237798 WFCICURBVARYAI-HUUCEWRRSA-N 320.433 2.930 0 1 DFAF Cn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O 28219933 AGVLLPFEQYUZHM-ZYSUWKAZSA-N 308.378 2.671 0 1 DFAF CCOc1ccc2nc([S@](=O)Cc3ccccc3N)[nH]c2c1 28229410 NXFRNOKEWVGKEI-QFIPXVFZSA-N 315.398 2.852 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@H]1C[C@@H](O)C2 2356443803 ZCOQUXXSLIHNGG-SCPVOWCOSA-N 306.446 2.930 0 1 DFAF CC[C@@H]1OC(=O)CCCCCCCC=C[C@@H]2[C@H](O)[C@@H](O)C[C@@H]12 2356634542 HHGGSGYLANSCRF-IWSXDTNSSA-N 310.434 2.967 0 1 DFAF CCC(=O)N1CC[C@](C)(C(=O)Nc2nccc3ccccc23)C1 61897054 BYAKOCLJXKHXNJ-SFHVURJKSA-N 311.385 2.822 0 3 DFAF COC(=O)[C@]1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1 32240218 ZBPZVOKACTVJJJ-LJQANCHMSA-N 324.332 2.667 0 1 DFAF CCOc1ccc(-c2nc(CN(C)CC3OCCO3)co2)cc1 72181434 XCGHHJZRIBEUKK-UHFFFAOYSA-N 318.373 2.545 0 1 DFAF CC(C)OC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 34817197 PFPGBGLIJQDPIN-QMTHXVAHSA-N 324.174 2.611 0 1 DFAF C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3C[C@@H]4[C@@H]5C[C@@]3(C(=O)C[C@H]12)[C@@H](O)[C@@]54C 238734836 SSTASBUCOHAYRJ-NWZGIUJNSA-N 318.457 2.787 0 1 DFAF Cc1cccc(O)c1C(=O)Cc1c(C=O)cc(O)c(C)c1O 473106920 ZMZPITSTVITQFD-UHFFFAOYSA-N 300.310 2.658 0 1 DFAF Clc1ccc2[nH]c(CCC[C@H]3NC[C@H]4CNC[C@H]3C4)nc2c1 299828074 GYSWBWVMVDPUOL-YRGRVCCFSA-N 318.852 2.737 0 1 DFAF Cc1nc(C)c(Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)s1 587012051 MDZFDIRBUUNXNK-UHFFFAOYSA-N 314.414 2.929 0 1 DFAF N[C@H](N=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587139999 CRCYCCNIRWQJOS-CQSZACIVSA-N 300.293 2.585 0 1 DFAF CCOC(=O)[C@H](C)n1nc(-c2ccc(Cl)cc2)ccc1=O 5388432 KFFSHFUVHAHEMB-JTQLQIEISA-N 306.749 2.688 0 1 DFAF O=C1C[C@@H](O)c2c(Br)sc(Br)c21 5851536 LHDVRMUFRJUZPP-UWTATZPHSA-N 311.982 2.893 0 1 DFAF Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1 5974036 XHWJTTUZCGFEJM-UHFFFAOYSA-N 318.793 2.530 0 1 DFAF COc1ccc(CCNCc2cccc(-n3cccn3)n2)cc1 13782309 KAPWBDLNKJIWQN-UHFFFAOYSA-N 308.385 2.608 0 1 DFAF CC(C)NC[C@H](O)COc1ccc(/C=C/c2ccncc2)cc1 169318864 FXUBWDWWHRYBAU-WHLIDYPQSA-N 312.413 2.990 0 1 DFAF Cc1ccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)C(F)(F)F)cc1 169334273 OXQBZPMJWXHGLL-VHSXEESVSA-N 319.304 2.585 0 1 DFAF Cc1ccc(C)c(Cn2nc(C)c3ncc(-c4nn[nH]n4)cc32)c1 203702317 MCWXHSAWTMREQD-UHFFFAOYSA-N 319.372 2.585 0 1 DFAF Cc1ccc(C(=O)N2CCC[C@]3(O)c4ccccc4N(C)[C@H]23)cc1 1857570470 PEZGUXRMFBFIPM-UXHICEINSA-N 322.408 2.895 0 1 DFAF NC(=S)CCCCCn1nc(-c2ccccc2)ccc1=O 28109236 ZNNMDNVXSLQRPV-UHFFFAOYSA-N 301.415 2.757 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(SC)cc1 28227153 NABKKMUQVSVLQR-SXQSXHJWSA-N 318.442 2.886 0 1 DFAF CCCn1ccc2cc(N3CCOCC3)cc(Cl)c2c1=O 66074188 RPLPGRIRLNMVSG-UHFFFAOYSA-N 306.793 2.902 0 1 DFAF NC(=O)c1coc(C=CCCCCCCCCC(=O)O)cc1=O 2356621476 CFCNZKAZHHLTLD-UHFFFAOYSA-N 321.373 2.957 0 1 DFAF Cc1c(O)ccc2c(O)c(NC(=O)c3ccccc3)c(=O)oc12 2356802935 WOQFJDWSFXARRE-UHFFFAOYSA-N 311.293 2.765 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccc(F)cc1F 38248247 JLKWVZVEDXWTOT-MRVPVSSYSA-N 324.216 2.719 0 1 DFAF O=C1[C@@H]2CCCN2[C@@H](c2ccccc2)C(=O)N1Cc1ccccc1 73141496 KLNGGEMZKPTPGJ-ROUUACIJSA-N 320.392 2.761 0 1 DFAF CCCCCN1CCCC[C@H](NC(=O)Cc2ccccc2)C1=O 199408276 SDLOFOWHUNATJL-KRWDZBQOSA-N 316.445 2.917 0 3 DFAF Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1 45368926 FVDUVCFSJXSAFT-UHFFFAOYSA-N 322.773 2.528 0 1 DFAF Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 143794594 YXNKLABYTKPQJO-UHFFFAOYSA-N 307.357 2.981 0 1 DFAF O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CNCC3 143390558 AGJMBLMVRSXPOC-UHFFFAOYSA-N 313.378 2.911 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCN5CC[C@]43[C@H]5O)[C@H]1CC(=O)C2 238768037 LRUMKNAUAUCYRL-QRDWVXBESA-N 303.446 2.822 0 1 DFAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 253634715 UQARHYGLZSIVTP-RYDMAMILSA-N 301.361 2.865 0 1 DFAF CN(C)CCCCCCn1c(S)nc2ccc(F)cc2c1=O 653782541 AYURNALWLAUMKW-UHFFFAOYSA-N 323.437 2.946 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](OCC)[C@@H]1OC 587481205 QBBIMUKYIGBUBU-BPQIPLTHSA-N 320.385 2.873 0 1 DFAF Cc1ccc(Cc2nc3c(N)ncnc3[nH]2)cc1C(F)(F)F 587095582 LSSROXJAFHSECV-UHFFFAOYSA-N 307.279 2.853 0 1 DFAF CN[C@H](c1cccnc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587222490 LFRAJRPCPITGDW-SNVBAGLBSA-N 308.172 2.969 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H](C)Nc2ccccc21 587401565 SHXOBADHIRYUTN-NSPYISDASA-N 322.364 2.821 0 1 DFAF O=C1c2ccoc2CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCCO3 586908568 RYKVQBPSQIEPTL-JTQLQIEISA-N 324.336 2.915 0 1 DFAF FC(F)(F)c1nc2ccncc2cc1-c1nc2cnncc2[nH]1 587115971 HPEUNNCQBGDXJV-UHFFFAOYSA-N 316.246 2.982 0 1 DFAF Fc1c(F)c(-c2nc3cnncc3[nH]2)c(F)c(F)c1S 587134217 KKWLDPYIPJHOJM-UHFFFAOYSA-N 300.240 2.865 0 1 DFAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cncnc4[nH]3)cc2N1 587122748 DDKKSKAWZXPQKB-MUWHJKNJSA-N 323.282 2.524 0 1 DFAF Cc1cc2c(cc1F)[C@H](c1cccc(S(C)(=O)=O)c1)NCC2 962142932 HIDOPMRFXAWTFV-KRWDZBQOSA-N 319.401 2.773 0 1 DFAF CCn1ncc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1C 963608383 KWWCMXDNVYMAAF-ADLMAVQZSA-N 315.417 2.852 0 1 DFAF CCn1ccnc1[C@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963607697 JZTKXJKOCKZUGY-BZNIZROVSA-N 301.390 2.544 0 1 DFAF CCOC(=O)[C@H](C)n1cccc1[C@@H]1NCCc2c(C)ccnc21 963078504 XWMPLUIUMKGDER-GUYCJALGSA-N 313.401 2.551 0 1 DFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cccc3cc[nH]c23)N1 962761963 IMGVCAXWNVXZDU-RDJZCZTQSA-N 310.328 2.995 0 1 DFAF CCS(=O)(=O)Nc1cc(F)cc2c1CCC[C@@H]2c1c[nH]cn1 13580192 WOXNVRYEUPHYNH-LBPRGKRZSA-N 323.393 2.779 0 1 DFAF COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1 13761044 FWYSFXFCGNZNMX-UHFFFAOYSA-N 322.412 2.503 0 1 DFAF C[C@H](c1ccc(-c2cc(N3CCCC3)nc(=N)[nH]2)cc1)N(C)C 1857559421 COVFMXOAIKDPII-CYBMUJFWSA-N 311.433 2.779 0 1 DFAF COc1ccc2nc3n(c2c1)[C@H](CNCC(C)(C)C)COC3 2356301537 BBNBKDAYGRZVON-GFCCVEGCSA-N 303.406 2.752 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)CC2=O 1561070 QZJVBGCZOLNWHW-CQSZACIVSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro O=C1CS[C@H](c2ccccn2)N1Cc1cn2ccccc2n1 3253296 QWROAVUJKDEXBU-MRXNPFEDSA-N 310.382 2.504 0 3 DFAF COc1cc([C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 6403612 WZHMXZXYQNKDGX-INIZCTEOSA-N 318.325 2.523 0 1 DFAF Clc1ccc([C@@H]([C@H]2Cc3ccccc3O2)n2cnnn2)cc1 26186426 GXEUBSDSOQUBMV-CVEARBPZSA-N 312.760 2.920 0 1 DFAF CC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c([C@@H](C)O)cccc21 29462321 IIJKSRXOHAISPV-QGHHPUGFSA-N 303.358 2.874 0 1 DFAF CCOC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCO 103226342 LVRTXZOTRDCFHT-UHFFFAOYSA-N 310.353 2.872 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2O 2356624583 ZCXLTIZTHGOSFH-IFMQCPPASA-N 306.446 2.932 0 1 DFAF COc1ccc(C2=C(NC3CCCCC3)COC2=O)cc1OC 66075939 FEKOHWMBBOFHDA-UHFFFAOYSA-N 317.385 2.894 0 1 DFAF COC(=O)c1cc(CCc2cc(OC)ccc2O)ccc1O 40977025 IRYSXFAVYPCZRC-UHFFFAOYSA-N 302.326 2.678 0 1 DFAF COc1cc(O)c(C)c(O)c1C(=O)CCc1ccc(O)cc1 96923438 GMWFZJUAFVHBCA-UHFFFAOYSA-N 302.326 2.936 0 1 DFAF NCCCn1c2c(c3ccc(N)cc3c1=O)Cc1ccccc1-2 95581588 HGZDHMCFMOAUAP-UHFFFAOYSA-N 305.381 2.504 0 1 DFAF C[C@H]1CN[C@H](C)CN1C(=O)Oc1ccc(Br)cc1 96307611 MIKIVVXHMFOLQJ-ZJUUUORDSA-N 313.195 2.630 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@](C)(C(=O)CCO)[C@@H]1C(=O)O 257540250 SFTQDPVLDKOILY-JVQUBZSFSA-N 308.418 2.903 0 1 DFAF endogenous,in-man COc1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2cc1F 587093896 HYFLBRGQWHBPQL-LURJTMIESA-N 319.258 2.840 0 1 DFAF C[C@]1(c2cc[nH]n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591144 BILDYVWODUQQMT-CRAIPNDOSA-N 322.320 2.992 0 1 DFAF Cc1cc2[nH]c([C@@H](C)Sc3nc(N)cc(O)n3)nc2c(C)n1 586961720 LICZUAYUGUXYCF-MRVPVSSYSA-N 316.390 2.506 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1cccn1 587871684 BGOIHAQIHIJXDP-UHFFFAOYSA-N 314.320 2.625 0 1 DFAF COc1ccc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c2n1 587216802 NAXUWQWMWLQMSW-OAHLLOKOSA-N 324.384 2.695 0 1 DFAF COc1cccc(C)c1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587786550 HIMDJIOUHPHVBE-UHFFFAOYSA-N 318.354 2.794 0 1 DFAF O=C(O)c1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)[nH]1 963109564 VCKXASPHPALOHU-LRDDRELGSA-N 300.333 2.962 0 1 DFAF CCn1ccc([C@@H]2NCCc3cc4cccc(OC)c4nc32)n1 963050352 XZWSTWJIYWOMHD-SFHVURJKSA-N 308.385 2.695 0 1 DFAF CN1CCN(C2=Nc3cccnc3Nc3ccc(F)cc32)CC1 13832138 TVZGDHUGBYQWPQ-UHFFFAOYSA-N 311.364 2.603 0 1 DFAF COC(=O)C(C)(C)NC(=O)c1cccc(C2CCCCC2)n1 150276365 DZGKWTMIOHTIAJ-UHFFFAOYSA-N 304.390 2.811 0 1 DFAF Cc1ccc(Cn2cc(COC(=O)NCC(C)C)nn2)cc1 203462204 ZEUJBMCMLFLVAJ-UHFFFAOYSA-N 302.378 2.517 0 3 DFAF COC(=O)[C@H](C)NC(=O)/C=C/C1=C(Cl)c2ccccc2CC1 1857573520 NKXUEIHULYYBSJ-USKTWTLRSA-N 319.788 2.817 0 1 DFAF c1ccc(C2(c3ccccc3)OC[C@H](Cn3cncn3)O2)cc1 4076699 WIBCMIWKROEWQX-KRWDZBQOSA-N 307.353 2.595 0 3 DFAF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)NCc1ccccc1Cl 103965705 ARWGOBZZNZFYHQ-OUCADQQQSA-N 319.788 2.712 0 1 DFAF CCCc1nnc2n1N=C(c1ccccc1)[C@H](OCC)S2 103174239 LMGRSDDXRVOIBR-CQSZACIVSA-N 302.403 2.951 0 1 DFAF O=C(c1ccc(Cl)cc1)[C@](O)(Cn1cncn1)C1CCCC1 26008945 XTBBDTROSJNCDT-INIZCTEOSA-N 319.792 2.736 0 1 DFAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O 31490067 CXGDRQWRJUSSAR-ZUFLAUTESA-N 308.462 2.722 0 1 DFAF COc1cc(-c2cc(NC3CCCC3)nc3[nH]ccc23)nc(N)n1 72166970 AHEUMOPDGLNHKY-UHFFFAOYSA-N 324.388 2.965 0 1 DFAF NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2ccccn2)c1 73165873 FVABGZPHEGQAJK-LBPRGKRZSA-N 320.776 2.831 0 1 DFAF COc1cc2c(cc1O)O[C@H]1c3ccc(OC)c(O)c3OC[C@@H]21 14763394 VZIKGICBEBXIRX-QFYYESIMSA-N 316.309 2.725 0 1 DFAF biogenic COc1cc(O)c2c(c1)C[C@H](C[C@@H]1CCC[C@@H](C)O1)OC2=O 14927378 VAYRODPQQZHYSC-SCDSUCTJSA-N 306.358 2.830 0 1 DFAF biogenic Cc1nc(NCCSc2nnc(C)s2)c2cccnc2n1 95391204 ZYNVMPODSZZHDJ-UHFFFAOYSA-N 318.431 2.697 0 1 DFAF CCCS(=O)(=O)N1CCC(c2nc3cccc(C)c3[nH]2)CC1 586952791 NOTVGVAKRHUQTI-UHFFFAOYSA-N 321.446 2.791 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc[nH]n2)N1 587795872 OXTLFMPOMDOXFC-CPFSXVBKSA-N 310.170 2.935 0 1 DFAF CSc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587410077 KQONFTYFCFULDL-CYBMUJFWSA-N 301.371 2.796 0 1 DFAF O=C1COc2cc3[nH]c([C@](F)(Cl)C(F)(F)F)nc3cc2N1 587090780 XMVDJUCSEUOUIA-SNVBAGLBSA-N 323.633 2.817 0 1 DFAF COc1cc(OC)c2[nH]c([C@@H](N)c3ccc(F)cc3F)nc2c1 587148944 BWKURCGPFPFNGV-AWEZNQCLSA-N 319.311 2.906 0 1 DFAF C/C=C(/C)C(=O)Oc1cc(C)ccc1[C@]1(COC(C)=O)CO1 12153378 XRTYDFQPBORLIK-AVHYGJPMSA-N 304.342 2.655 0 1 DFAF biogenic CN1OCC(=O)N(C(c2ccccc2)c2ccccc2)C1=S 3152 BAOSEJLCHMETJG-UHFFFAOYSA-N 312.394 2.767 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(F)c(F)c1)[S@]2=O 101079311 JLFVUZCFZROFLE-RBVIKWMHSA-N 314.353 2.521 0 1 DFAF Cn1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21 64574035 FOEUPKDQBBKJIV-UHFFFAOYSA-N 313.378 2.813 0 1 DFAF CCCN1CCO[C@@H](c2cc(O)ccc2Br)C1 28957447 PNODKXMTGRNCSV-CYBMUJFWSA-N 300.196 2.938 0 1 DFAF COc1c(OC)c(O)c2c(=O)c(-c3ccccc3)coc2c1O 14759305 UVXOGFPTDCVNDC-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic Cc1ccccc1NC(=O)c1c(C)n(O)c2ccccc2[n+]1=O 139316689 LSQQPEXBHXZNSM-UHFFFAOYSA-O 310.333 2.662 0 1 DFAF CC1(C)OC(=O)c2c1ccn(CCc1c[nH]c3ccccc13)c2=O 84668606 KBCYSHODFHCABF-UHFFFAOYSA-N 322.364 2.978 0 1 DFAF Cn1c2c(c3ccccc31)[C@H]1CCCC[C@H]1[C@H]1C(=O)NC(=O)[C@H]21 195490372 SKKYVSNEQAPJDQ-TZCMFKBTSA-N 308.381 2.822 0 1 DFAF Cc1cccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1 96258092 ZMEUVTPLLWLBNJ-UHFFFAOYSA-N 323.356 2.971 0 1 DFAF CC(=O)Nc1cc2c(cc1O)[C@H](c1ccccc1)CN(C)CC2 299836358 ZAWHSSDPGDMUJG-KRWDZBQOSA-N 310.397 2.970 0 1 DFAF CC(C)NC(=O)NCc1cc(-c2cccc(Cl)c2)nn1C 299849384 BMNCUHAVMRZBBT-UHFFFAOYSA-N 306.797 2.948 0 1 DFAF Clc1cnc(Br)c(-c2nc3cnccc3[nH]2)n1 587005600 MJAIADCXIXIQQU-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF NC(=O)c1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1 586896212 LTIHUIMSNHADIV-UHFFFAOYSA-N 309.369 2.933 0 1 DFAF COC(=O)c1cc2[nH]c([C@H](C(C)C)N(C)C)nc2cc1OC 587199175 YKMXMHFAQPTJBN-AWEZNQCLSA-N 305.378 2.617 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4nc(O)[nH]c4c1)[C@@H](C2)C3=O 587438309 NGIFMYKXKFPUEK-APPDUMDISA-N 322.320 2.766 0 1 DFAF O=c1ccc2cc(-c3nc4cc(CCO)ccc4[nH]3)ccc2o1 586919066 YJXCYBHDZAPDFA-UHFFFAOYSA-N 306.321 2.871 0 1 DFAF COCCOc1ccc([C@]2(C)NCCc3ccc(O)cc32)cc1 963340876 JSUZFANFSXDLMB-IBGZPJMESA-N 313.397 2.827 0 1 DFAF CCCC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1 13533267 JNZVVBSYCDVBHB-UHFFFAOYSA-N 311.385 2.937 0 1 DFAF CCc1cc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccn12 13681097 VWWKIYWKIUKZEW-YOEHRIQHSA-N 311.429 2.716 0 1 DFAF COc1cccc(-c2nc(-c3ccccc3)nc(N)c2CN)c1 14948309 SKVPIYLYAOJOHK-UHFFFAOYSA-N 306.369 2.860 0 1 DFAF O=C(NC1CCC1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1 205712723 SVLOCIUXNRIVNH-DHSIGJKJSA-N 320.433 2.979 0 3 DFAF CCN(CC)CCn1nc(N)c2nc3cc(Cl)ccc3nc21 1860048 DVFBARQYSUHULQ-UHFFFAOYSA-N 318.812 2.557 0 1 DFAF C[C@H](NC(=O)COC(=O)c1ccccc1F)[C@@H]1C[C@@H]2CC[C@@H]1C2 101842131 CLQZHPGGLYTJNT-JLNYLFASSA-N 319.376 2.923 0 1 DFAF CC(C)NC[C@H](O)COc1cccc2c1[C@@H]1CCCCC[C@]21O 27887550 GMXOAHHIMFPHDD-YZVOILCLSA-N 319.445 2.673 0 1 DFAF O=C1OC(=Cc2ccc(O)cc2O)C(O)=C1c1ccc(O)cc1 2356571031 DQRCGWGRLNVJTL-UHFFFAOYSA-N 312.277 2.670 0 1 DFAF CCS(=O)(=O)c1ccc2nn(-c3ccc(Cl)cc3)nc2c1 72175271 YVQCPJOAJPHLKK-UHFFFAOYSA-N 321.789 2.868 0 1 DFAF CC[C@@H](C(N)=O)N1C[C@@H](c2ccc(-c3ccccc3)cc2)CC1=O 34020166 QTCQXVMHJZYYCE-ROUUACIJSA-N 322.408 2.933 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1cn[nH]c1 1911585376 HGVBOSLUGFBMKS-OAHLLOKOSA-N 323.356 2.590 0 1 DFAF COc1ccc2[nH]c(-c3ccc[nH]3)c([C@H]3CC(=O)N(C)C3=O)c2c1 84669721 XEJQZTWXIPCOEY-GFCCVEGCSA-N 323.352 2.644 0 1 DFAF COc1nc(OC)c(C(=O)c2ccc(Cl)cc2)c(O)c1OC 49033034 SYBAOEZXSHBOBX-UHFFFAOYSA-N 323.732 2.697 0 1 DFAF Cc1ccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)cc1 96258097 GIHRXZIOYXHBBA-UHFFFAOYSA-N 323.356 2.971 0 1 DFAF Cc1nc(-c2ccccc2)[nH]c1-c1ccc2c(O)nc(O)nc2n1 587554193 FSASSLURGMJQGL-UHFFFAOYSA-N 319.324 2.802 0 1 DFAF CCCc1c(O)ccc2c1O[C@](CC)(c1ncnn1C)CC2=O 587475930 NQHDQSJLOFQHDJ-KRWDZBQOSA-N 315.373 2.744 0 1 DFAF NCc1nc2cccc3c2c(c1CC(=O)O)-c1ccccc1C3=O 587103813 JLBBSXFIYDNHLV-UHFFFAOYSA-N 318.332 2.532 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2CO)N1 587826741 LMXMIUNSLGZYDF-PJCOJXEDSA-N 314.198 2.720 0 1 DFAF CCOCCOCc1nc2c(C)c(Br)cnc2[nH]1 587778033 FYIXTISWNSLAIG-UHFFFAOYSA-N 314.183 2.582 0 1 DFAF COc1cc2c3c(c1)O[C@](c1cccs1)([C@@H](C)O)[C@@H](C2)C3=O 587452651 SKEQQBLFSBPYKJ-CIBPLQMKSA-N 316.378 2.780 0 1 DFAF Nc1cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cn1 587075646 GIEZEKWFQBPDOS-CYBMUJFWSA-N 313.748 2.811 0 1 DFAF CC[C@@H](Oc1ccccc1Cl)c1nc2c(O)nc(N)nc2[nH]1 587061646 HFFDADQVQLFHFX-MRVPVSSYSA-N 319.752 2.824 0 1 DFAF N[C@@]1(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCOC1 587248725 VADOFTUFGLNYNN-SFHVURJKSA-N 309.369 2.716 0 1 DFAF N=c1n(CO)c2ccccc2n1CCOc1ccc(Cl)cc1 1772585803 WWXHARFYWFCKHN-UHFFFAOYSA-N 317.776 2.604 0 1 DFAF CC(=O)C[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21 15043917 PKONROABJCPGSC-SZEHBUNVSA-N 308.330 2.647 0 1 DFAF C[C@@H]1[C@@H](c2ccccc2O)c2cc3c(cc2O[C@H]1O)OCO3 16958617 NCLNBERWMRBQDE-XQYJLFIXSA-N 300.310 2.600 0 1 DFAF CCN(CC)C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857593447 RPIHTBZQSWWEIN-YLXFBTCYSA-N 323.477 2.693 0 1 DFAF CC[C@@H]1Oc2ccccc2N(CC(=O)NCc2ccccc2)C1=O 218892 PAIMRIPKNJZXNA-INIZCTEOSA-N 324.380 2.507 0 1 DFAF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 118931530 AECDEEAQXMHYHE-FXEBDIHOSA-N 306.446 2.930 0 1 DFAF COc1cc(O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1 14728399 YNYGAMJOLICYES-AWEZNQCLSA-N 302.282 2.519 0 1 DFAF biogenic Cc1nc2cc(OCc3cc(C(=O)N(C)C)no3)ccc2s1 45253764 PFDSSINRYBZVMP-UHFFFAOYSA-N 317.370 2.874 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 195382009 KOZSZPHYRMXVGE-XXSXPCMDSA-N 304.361 2.965 0 1 DFAF COc1cc2c(c3c1C=C[C@H]([C@H](C)CCC(=O)O)O3)C(=O)OC2 238744491 BCCLPBUIGXPEGF-BXKDBHETSA-N 318.325 2.641 0 1 DFAF NC(=O)c1sc2cncc(-c3ccc4c(c3)CCO4)c2c1N 621429373 RYBORCOQECIXRH-UHFFFAOYSA-N 311.366 2.579 0 1 DFAF C[C@@]1(c2ncc[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586539 CQRXKNUBXUVYEY-KBXCAEBGSA-N 322.320 2.992 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC=Cn3ncnc31)CC2=O 587483463 MKGGQIBKNQCFPN-KRWDZBQOSA-N 311.341 2.671 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccn(C)n2)N1 587764188 OTWYTJRQMVPNJU-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF COc1nccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c12 586880898 CSKUSOZOYWVJSK-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(F)cc(F)c2[nH]1 587094865 VAOSVLIRGQPJGV-YFKPBYRVSA-N 307.222 2.971 0 1 DFAF COc1ccc(C)cc1C(=O)CCc1nc2c(N)ccnc2[nH]1 587787839 RQEPSRYTPKXHPG-UHFFFAOYSA-N 310.357 2.673 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(Cl)nc2[nH]1 587094296 OZCZHBOBVOMQBA-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccn4nccc4c1)[C@@H](C2)C3=O 587435049 BDDYPQOSLRSVRJ-KSSFIOAISA-N 306.321 2.832 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc[nH]n1 587595427 NXSWDJWSWWAOLK-YOEHRIQHSA-N 308.293 2.818 0 1 DFAF COCOC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587810713 VRVKGHMKVWEOKW-GZMMTYOYSA-N 318.186 2.784 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cccc(Cn3ccnc3)c1)NCC2 963329812 UVNIEOIFCINUFJ-IBGZPJMESA-N 305.381 2.872 0 1 DFAF O=C(O)C(=O)CC(=O)c1cc2ccccc2n1Cc1ccccc1 13584168 QMWTZYRYDWPKQN-UHFFFAOYSA-N 321.332 2.916 0 1 DFAF COC(=O)c1sc(CO)cc1NC(=O)Nc1ccc(C)cc1 26666313 GZHUMEPCJIYGOG-UHFFFAOYSA-N 320.370 2.979 0 1 DFAF c1cc(Nc2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1 114772802 COODSPVYQINDHE-UHFFFAOYSA-N 311.345 2.654 0 1 DFAF CNC[C@@H](O)c1ccc(O)c2c1C[C@H](Cc1ccco1)CC2 2356473050 RCGDGVVEDKLWSN-KPZWWZAWSA-N 301.386 2.586 0 1 DFAF CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccccc12 72178073 VXWPSSSJFRCHBI-UHFFFAOYSA-N 324.336 2.910 0 1 DFAF Nc1ccccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1 33829714 SXTXQVMUQRQUDL-UHFFFAOYSA-N 310.313 2.834 0 1 DFAF COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccccc2)cc1 40939189 XNWYZGGTEDTUGE-WBVHZDCISA-N 315.413 2.656 0 1 DFAF CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4cc(C)[nH]n4)nc3cc21 40395743 QRFIOQPCVMNZPT-UHFFFAOYSA-N 309.373 2.906 0 1 DFAF Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)on1 145285745 UFPBWPYHBZNKQD-UHFFFAOYSA-N 314.349 2.526 0 1 DFAF COc1cc(C=O)cc(Oc2cc(C=O)cc(OC)c2O)c1O 653861672 GITUVXPBSRKGRO-UHFFFAOYSA-N 318.281 2.532 0 1 DFAF Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCCO1 653698657 WFUROAHWMBOUQI-HNNXBMFYSA-N 321.380 2.825 0 1 DFAF O=C1CC2(CCS(=O)CC2)Oc2c1ccc1c2CCCC1 587531413 JYPKIANVOZYKMI-UHFFFAOYSA-N 304.411 2.812 0 1 DFAF CCOC(=O)Cc1ccc2[nH]c(-c3cccnc3N(C)C)nc2c1 587195484 IEONODIDTLCMHR-UHFFFAOYSA-N 324.384 2.797 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2cc3c(cc2[nH]1)OCO3 586964173 XHRPTJOUAPIRBB-QMMMGPOBSA-N 300.343 2.935 0 1 DFAF COc1cccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c12 586925025 DWUNCRRAJISITB-UHFFFAOYSA-N 302.355 2.642 0 1 DFAF C[C@@H]1C(=O)[C@]2(C=CN1C)NCCc1c(Cl)cc(Cl)cc12 963111768 SBWWKENHRXNZAK-RFAUZJTJSA-N 311.212 2.751 0 1 DFAF Cc1cccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)c1 12479346 VPPMQZVASFMPOD-INIZCTEOSA-N 311.447 2.572 0 3 DFAF CCCCNc1ncnc2c1cnn2C[C@H](O)c1ccccc1 13682899 YGPOTVYHOWUFMB-HNNXBMFYSA-N 311.389 2.772 0 1 DFAF CC1(C)OCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1 14947633 IZGKGABELDQRQG-SFHVURJKSA-N 324.424 2.818 0 1 DFAF COc1ccccc1NC(=O)COc1cc(C)nc(C(C)C)n1 2636206 QRMXIBWFDMPHLB-UHFFFAOYSA-N 315.373 2.935 0 3 DFAF N#CN1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857611326 NCJZSHMEHQBYCP-MRXNPFEDSA-N 306.369 2.880 0 1 DFAF CO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1cccs1 104092475 FZIHICIQQQCRQA-LMRAXHDRSA-N 319.342 2.603 0 1 DFAF CCc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3C)n2ccccc12 101225984 VRGYEWTUFMDEEG-HZPDHXFCSA-N 311.429 2.857 0 1 DFAF COCCNC(=O)[C@H]1CCCN(Cc2cccc(Cl)c2)CC1 61903298 XGFHSKJNTMOFDI-HNNXBMFYSA-N 324.852 2.705 0 3 DFAF O=c1cc(-c2cn[nH]c2)nc(NCc2cccc3ccccc23)[nH]1 101560416 NXZMZFBQTZXXQV-UHFFFAOYSA-N 317.352 2.925 0 1 DFAF Cc1cccc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1 118270574 MQJNIJYRBOZJEB-UHFFFAOYSA-N 307.313 2.620 0 1 DFAF C[C@H](NCc1ccc(OCCCc2ccccc2)cc1)C(N)=O 26508637 KYGCCDPEFAOIFA-HNNXBMFYSA-N 312.413 2.662 0 1 DFAF CNC(=S)NCCCNc1ccnc2cc(Cl)ccc12 64436749 MVWCYWKGBJTWTK-UHFFFAOYSA-N 308.838 2.784 0 1 DFAF CC(C)Nc1c(C(N)=O)nnc2cc(-c3ccncc3)ccc12 95587083 INDQWOOKLCAIBK-UHFFFAOYSA-N 307.357 2.611 0 1 DFAF COc1ccc(/C=C\Cc2nc3ccnc(O)c3[nH]2)c(OC)c1 587930725 UPYMCPALXHAFEJ-ARJAWSKDSA-N 311.341 2.937 0 1 DFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587194845 CDZNWTWYQRRSKA-LLVKDONJSA-N 308.385 2.880 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2nc(Cl)c[nH]c-2n1 587071268 YXARTDJAVWCIJZ-VIFPVBQESA-N 322.199 2.896 0 1 DFAF N[C@@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CCOC1 587248482 QUJWQLNLZNGZDA-NSHDSACASA-N 321.686 2.689 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CCCCC(=O)O)[C@@H](C2)C3=O 587447967 XFLRYYIUPPPFNZ-SJCJKPOMSA-N 304.342 2.846 0 1 DFAF C[C@@]1(c2cc[nH]n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591148 BILDYVWODUQQMT-QAPCUYQASA-N 322.320 2.992 0 1 DFAF Nc1ncc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c(O)n1 587254253 XTVRELSATQLYRK-UHFFFAOYSA-N 319.324 3.100 0 1 DFAF COc1cnc(-c2ccccn2)nc1NC(=O)c1ccccc1 68267934 UYURMBYMADOFPW-UHFFFAOYSA-N 306.325 2.800 0 1 DFAF COc1nc2c(C)cccc2cc1C(=O)C1C(=O)CCCC1=O 1772620668 VHMZGSGJYNNMBE-UHFFFAOYSA-N 311.337 2.673 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CCCCCCN)ccc12 1772605972 KRNOYYRLCBUPLQ-UHFFFAOYSA-N 302.374 2.949 0 1 DFAF CC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O 15263351 HDCYLHJYUHYIQL-UHFFFAOYSA-N 314.381 2.578 0 1 DFAF biogenic COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(OC)s1 169358456 CPVVACBPWSHEPT-QMQNWXMTSA-N 319.426 2.796 0 1 DFAF C/C1=C/[C@H]2OC(=O)[C@@H](CN3CC[C@@H](O)C3)[C@@H]2CC/C(C)=C/CC1 169360288 ADEOYAGFYMBCAE-PMLNLXSESA-N 319.445 2.677 0 1 DFAF C[C@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 169698774 OMGSNJPCQBNRPB-TTZDDIAXSA-N 307.438 2.863 0 1 DFAF CCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2ncccn2)C1 203475560 QOQUWBRKCCMTKR-KRWDZBQOSA-N 324.428 2.742 0 3 DFAF COc1ccc(-c2nn(-c3ccccc3)cc2-c2nn[nH]n2)cc1 103195359 MWQOBKPEIAFPNA-UHFFFAOYSA-N 318.340 2.728 0 1 DFAF CCc1c(C)nc2nc(NCc3cc(F)cc(F)c3)nn2c1O 21523614 WOJVETLKRXKDQM-UHFFFAOYSA-N 319.315 2.591 0 1 DFAF Clc1ccc2c(c1)CCc1cccnc1[C@@H]2N1CCNCC1 22862791 LBFVXHPJYBTANV-GOSISDBHSA-N 313.832 2.828 0 1 DFAF COc1ccc(C[C@@H]2COc3cc(O)cc(OC)c3C2=O)cc1 2356465823 IXTNEOKXBVGDAS-GFCCVEGCSA-N 314.337 2.843 0 1 DFAF CC[C@]12CC[C@H](O)N3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@@H]32 2356568154 GPZAAEDJFTXBIR-ISARSNTHSA-N 312.413 2.944 0 1 DFAF COc1cc(C=Cc2cc3c(cc2OC)OCO3)oc(=O)c1 2356663353 BTTXDVKDWXJEBE-UHFFFAOYSA-N 302.282 2.556 0 1 DFAF CCCc1cc(O)n2nc(NCc3cc(F)cc(F)c3)nc2n1 21523610 BXRXFDQMSPIZEM-UHFFFAOYSA-N 319.315 2.673 0 1 DFAF Cc1c/c(=N\C(=O)Nc2ccccc2C(N)=O)c2ccccc2[nH]1 66111617 VANPLDCXPWOHQL-UHFFFAOYSA-N 320.352 2.708 0 1 DFAF COc1cccc2c1-c1c3c(cc4c1[C@@H](C2)N(C=O)CC4)OCO3 14683253 XQPDUALKHKBXCH-CYBMUJFWSA-N 323.348 2.703 0 1 DFAF biogenic COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1N 45354659 DRQWJTIHAHFXLM-UHFFFAOYSA-N 303.358 2.894 0 1 DFAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(CO)cc2[nH]1 587174446 JJQNIKAEEWNQKX-CQSZACIVSA-N 324.359 2.918 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)C(=O)OCC)CC2=O 587486227 YTRSLYRCQQBFMG-BMIGLBTASA-N 306.358 2.878 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nccn2C)N1 587757472 VSSVTBUQQGCLGQ-OQPBUACISA-N 324.197 2.945 0 1 DFAF COP(=O)(OC)C(O)(c1ccccc1)P(=O)(OC)OC 5997990 MIEJEPCMQVNQGH-UHFFFAOYSA-N 324.206 2.761 0 1 DFAF CCCn1c(=O)c2[nH]c(C3CCCCC3)nc2n(CCC)c1=O 5844948 QXHRGKKEMOXVOR-UHFFFAOYSA-N 318.421 2.754 0 1 DFAF COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC 13675620 JWXFRYYGVKMUTL-UHFFFAOYSA-N 322.324 2.667 0 1 DFAF CSc1cccc(N2CCN([C@@H]3CN4CCC3CC4)C2=O)c1 13765745 SHZHPNYJAOSQKN-MRXNPFEDSA-N 317.458 2.745 0 1 DFAF C[C@](O)(C(=O)N1CCC(Cc2ccccc2)CC1)C(F)(F)F 13804000 PRRDZNDKWXWTAQ-HNNXBMFYSA-N 315.335 2.781 0 1 DFAF FC(F)(F)c1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 150000265 IZVLGWFAACSWFH-CYBMUJFWSA-N 324.306 2.900 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@@H]2CC[C@@H]1CN2C 169368812 ODPKAIDRLKQEGE-BFVZDQMLSA-N 324.808 2.570 0 1 DFAF CS(=O)(=O)c1ccc(Nc2n[nH]c3cccnc23)cc1Cl 167036129 KYMRUCZMRSMLET-UHFFFAOYSA-N 322.777 2.758 0 1 DFAF CC1(N=c2[nH]c(-c3ccc4n[nH]cc4c3)nc3cnccc23)CC1 1857596746 JVKXGULJDKFZRM-UHFFFAOYSA-N 316.368 2.954 0 1 DFAF CCCCc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 29314739 LZVHSBJWXOAQBQ-UHFFFAOYSA-N 322.372 2.857 0 1 DFAF O=[S@@]1CCc2nn(-c3ccc(Cl)c(Cl)c3)c(O)c21 100839988 VVJWQWZLXLRFRP-SFHVURJKSA-N 303.170 2.548 0 1 DFAF CC(C)(C)c1ccc(NC(=O)/C=C/[C@@H]2C[C@H](O)[C@H](O)C2)cc1 102839067 YRHFVXAOXCLHRN-IFHVYBPXSA-N 303.402 2.611 0 1 DFAF Oc1ccc(C[C@@H]2CNCCN2CCc2cccc(F)c2)cc1 61711191 JGTFNNPGLIHJGF-GOSISDBHSA-N 314.404 2.590 0 3 DFAF CO[C@@H]1C=C[C@@H]2CCN3C[C@@H](OC)c4ccc(O)cc4[C@]23C1 14558650 NUUYSVVQANCQCR-FOZNTRSISA-N 301.386 2.585 0 1 DFAF biogenic COc1cc(O)cc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3 14619663 NAKVSDLBZXEYAW-UHFFFAOYSA-N 321.288 2.889 0 1 DFAF biogenic CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1CC 40421708 RNKILHLIGQKYMU-UHFFFAOYSA-N 321.764 2.546 0 1 DFAF Fc1ccc(Cc2nn3c(-c4cccnc4)nnc3s2)cc1 299829662 UYXZOJAPFMKCRC-UHFFFAOYSA-N 311.345 2.978 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 587243849 RVWMWXQPBUEOAZ-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF COC(=O)Nc1ccc(-c2nc3c(Cl)ccnc3[nH]2)cn1 587245774 XLKJMCBCCFOBIQ-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF Cc1ccc2c(c1)NC(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587401200 QSLWMDXIBIBXEE-SFHVURJKSA-N 308.337 2.698 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=CO[C@H](C)C1=O)CC2=O 587486398 XPWGWSSREWZYHT-BMLIUANNSA-N 302.326 2.550 0 1 DFAF OCc1ccc(-c2nc3nccc(Br)c3[nH]2)cc1 586895438 HGHQVEKZUQMHGR-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cocn1 587871926 QAGSYUMAKQSCOS-UHFFFAOYSA-N 301.277 2.764 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cccc(N)c3C(=O)O)nc2c1 587248284 LPXATINVXDTHBM-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF CNc1nccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587510118 FPBOZNSNHSZMFQ-INIZCTEOSA-N 309.369 3.104 0 1 DFAF Cc1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1C 586929519 DVURWRFKALYFSG-UHFFFAOYSA-N 315.398 2.635 0 1 DFAF COC(=O)[C@]1(C2CCSCC2)NCCc2cc(C)c(F)cc21 962088098 CKJVPOBWSPDVHT-QGZVFWFLSA-N 323.433 2.791 0 1 DFAF CC(=O)[C@H]1C(=O)c2ccccc2[C@@]12NCCc1cc(C)c(F)cc12 962370993 FWGJJBUWQHLNKF-ICSRJNTNSA-N 323.367 2.925 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@H](C(=O)c3ccccc3)c3cccc1c32 963035117 ZBRHABPTUGQFJA-ACJLOTCBSA-N 306.365 2.664 0 1 DFAF CC[C@@H]1CC[C@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)[C@@H](N)C1 963612687 TUQKQPLEUGNTPS-OMIIGZTASA-N 318.461 2.971 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccsc2)c1Br 13815541 DYJPRYOZZBRIGG-UHFFFAOYSA-N 323.193 2.608 0 1 DFAF COc1ccc(-c2cnc3cnc(-c4cnn(C)c4)cn23)cc1 1857583598 SALHAIBRRGMFOM-UHFFFAOYSA-N 305.341 2.805 0 1 DFAF c1ccc(CO[C@@H]2C[C@@H]3CN(Cc4cncnc4)C[C@@H]3C2)cc1 1857592228 BLERBFPQQIUFQV-REPLKXPHSA-N 309.413 2.904 0 1 DFAF CCOC(=O)C1=C(O)/C(=C\c2ccc(C(=O)OC)cc2)N=C1C 103541720 HCZPFGKJPIFZJA-UKTHLTGXSA-N 315.325 2.664 0 1 DFAF c1ccc(CC[C@@H]2CNCCN2c2ccc3[nH]ncc3c2)cc1 53276627 OOXRIQOVBUMMQG-GOSISDBHSA-N 306.413 2.974 0 1 DFAF in-vivo CCNC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(C)c2C)C1 61929054 NYDKBXMCQVDPGN-SFHVURJKSA-N 302.418 2.682 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 61946562 CXGDRQWRJUSSAR-XSPGUGMASA-N 308.462 2.722 0 3 DFAF CC1(C)N[C@@H]2C(=O)c3c([nH]c4ccccc34)[C@@]3(C)C[C@@H](O)[C@H]1C[C@@H]23 2356679198 JWYJMGVPHSPVOT-VZEZOOLRSA-N 324.424 2.759 0 1 DFAF CC(=O)OCc1cc(Br)c(O)c(Br)c1 13450317 UAIGGQBWXKBWOB-UHFFFAOYSA-N 323.968 2.980 0 1 DFAF biogenic Brc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1 49112355 MKMZTQOPEVDRJL-UHFFFAOYSA-N 302.135 2.691 0 1 DFAF O=C1C[C@@H]2O[C@@H](C=C[C@@H]2O)C/C=C\C[C@H](c2ccc(F)cc2)O1 96915229 WHEAWNHIUDARSW-RGZSYJDHSA-N 318.344 2.835 0 1 DFAF CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc(O)c(OC)c1 617981669 GXBIJYVJIANARP-REQDGWNSSA-N 322.386 2.597 0 1 DFAF CS(=O)(=O)n1c(CCc2ccccc2)nc2cc(F)ccc21 299866364 ORYOSNINCWBINQ-UHFFFAOYSA-N 318.373 2.768 0 1 DFAF O=C(NCc1cccs1)[C@H]1CC[C@H]2[C@@H](CCN2C2CCC2)O1 299842296 FROCOGXIWXANMU-ARFHVFGLSA-N 320.458 2.539 0 1 DFAF O[C@H](c1nc2c(Cl)cnc(Cl)c2[nH]1)C1CCOCC1 586912312 BXWCMWCMPKEHIN-JTQLQIEISA-N 302.161 2.725 0 1 DFAF CO[C@H]1C[C@@H](c2ccccc2)Cc2cc3c(O)nc(O)nc3nc21 587560912 IXWVRDNJNZXAEI-FZMZJTMJSA-N 323.352 2.854 0 1 DFAF COc1cc(C)ccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587925325 MATNXCLMYMFHSQ-UHFFFAOYSA-N 309.325 2.878 0 1 DFAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587162793 LOCULLSGDWSDCU-ZIAGYGMSSA-N 320.331 2.949 0 1 DFAF CC(=O)NCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587512746 PCCBTENMYWYYQN-AWEZNQCLSA-N 301.386 2.816 0 1 DFAF COC(=O)c1ccnc2[nH]c(C3(c4ccccc4O)CC3)nc12 586896650 HCNDBALFFRUGBO-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF CCc1cc(CC)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857554600 RRHVSLPCGGQIGW-UHFFFAOYSA-N 310.444 2.559 0 1 DFAF Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 13589733 MYSWGJASKRUDKS-UHFFFAOYSA-N 302.341 2.519 0 1 DFAF O=c1oc(Oc2ccc(Cl)cc2)nn1-c1cccc(O)c1 169326832 TWCKZIVJSXDUQK-UHFFFAOYSA-N 304.689 2.977 0 1 DFAF c1ccc(OCc2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1 1857608237 WALGDSJFTAVPAC-UHFFFAOYSA-N 320.352 2.665 0 1 DFAF O=C1C[C@@H](CN2CCN(c3ccccn3)CC2)c2ccccc21 13471604 WFNOTNPRCDADTF-HNNXBMFYSA-N 307.397 2.574 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O 13518403 FOGNTSQLMUDWFX-HTCPCDBNSA-N 316.397 2.920 0 1 DFAF Cc1n[nH]c2c1[C@H](c1ccc(Br)cc1)CC(=O)N2 88603 CFZWPQHKKZGYIJ-JTQLQIEISA-N 306.163 2.955 0 1 DFAF CN(CC(=O)NC(=O)NCCC1=CCCCC1)C1CCCCC1 7786482 NZQFPTLZZMXXLR-UHFFFAOYSA-N 321.465 2.967 0 1 DFAF CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100949838 CNOYGCOPXSTHED-FPCVCCKLSA-N 306.837 2.995 0 1 DFAF Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl 28948816 NRMWWURWZRGVIQ-INIZCTEOSA-N 308.853 2.991 0 1 DFAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1cc(F)ccc1C 61908609 IABKQXYJSBOJFF-QGZVFWFLSA-N 306.381 2.655 0 3 DFAF Nc1nn(Cc2cccnc2)c(N)c1-c1nc2ccccc2s1 114400822 GYQMPRYTZXCXIH-UHFFFAOYSA-N 322.397 2.768 0 1 DFAF CC1(C)CN2C(=O)c3ccccc3[C@](O)(c3ccccc3)C2=N1 27083490 SXRXRPFGHHOKQH-LJQANCHMSA-N 306.365 2.569 0 1 DFAF CN(Cc1coc(-c2ccccc2Cl)n1)CC1OCCO1 72180902 KWGNHVIXAMMEIG-UHFFFAOYSA-N 308.765 2.800 0 1 DFAF O=C(c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC1 143263457 WQXXJBXJKIDUHR-INIZCTEOSA-N 319.282 2.921 0 1 DFAF CNC(=O)c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144688282 ARIUUWPXLHWASG-HNNXBMFYSA-N 307.271 2.825 0 1 DFAF CCOc1cccc(C2(N3CCNCC3)[C@H]3CC(C)C[C@H]32)c1 96272389 MJPGIDDVWJVRLS-KOCGSPDRSA-N 300.446 2.862 0 1 DFAF Nc1nc2cc3c(cc2s1)CCN(Cc1ccncc1)CC3 95585239 BRTSZCMNYQGHSJ-UHFFFAOYSA-N 310.426 2.874 0 1 DFAF COc1ccc(S(=O)(=O)Nc2c(C)cc(CO)cc2C)cc1 299840228 WCDFNEUFUAEEGR-UHFFFAOYSA-N 321.398 2.605 0 1 DFAF Nc1nc(-c2ccco2)nc2cn(CCc3ccccc3)nc12 653856257 OSXDDRGDAACEIA-UHFFFAOYSA-N 305.341 2.911 0 1 DFAF Oc1cccc([C@@H](O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 586892562 RTOIUCNDHPNWMS-CYBMUJFWSA-N 320.251 2.672 0 1 DFAF CCc1ccccc1NC(=O)c1nc2cc(C(=N)N)ccc2[nH]1 587240208 ASUIXBGEZAAKBF-UHFFFAOYSA-N 307.357 2.662 0 1 DFAF CC[C@]1(C)C[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586888429 JECOZOOORNNFBX-MEBBXXQBSA-N 307.419 2.717 0 1 DFAF O=S(=O)(Cc1nc2cc(F)c(F)c(F)c2[nH]1)C1CCCC1 586924114 HUQCRMQALDMPKC-UHFFFAOYSA-N 318.320 2.838 0 1 DFAF Nc1cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2cn1 587109766 UFEORZNSNLEAJF-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(O)nc(S)nc2[nH]1 587151996 WKOIWKQXZYSDOE-RXMQYKEDSA-N 324.312 2.765 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(Cl)cc1N)[C@@H](C2)C3=O 587421557 PYBUXUWMVAWUBO-XXFAHNHDSA-N 316.744 2.815 0 1 DFAF O=C(O)[C@@]1(c2ccco2)c2c(F)cccc2C[C@@H]2CCCN21 963099546 HXZCYIGETAAIIS-YVEFUNNKSA-N 301.317 2.767 0 1 DFAF COC(=O)c1cnc(Cl)nc1Oc1cccc2ocnc12 1857759623 YYLITUBBVMDXIS-UHFFFAOYSA-N 305.677 2.850 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@@H]2CC[C@@H]1N(C)C2 169369316 FHXPPFXANSSYNK-DYQSUWPFSA-N 324.808 2.570 0 1 DFAF COC(=O)c1cc(C)c(OC)c(C/C=C(\C)CCC(=O)O)c1O 27633276 RKHZLZSQMHHVNR-BJMVGYQFSA-N 322.357 2.849 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356609250 SVVBAQWKVKIHDH-IWYSFSABSA-N 306.446 2.642 0 1 DFAF CC1(C)C[C@H](O)C(=O)[C@]2(C)[C@@H]3C[C@@]4(CO)C=C[C@@H](C4)[C@@H]3CC[C@H]12 2356659920 YGCQQHCIEPDPBO-RBBQMPMOSA-N 318.457 2.954 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 38420359 UFGLFVVFQFFPSV-ZWPGJAPDSA-N 308.462 2.722 0 1 DFAF COc1cc([C@H](Cc2ccc(Cl)cc2)NC(C)=O)oc(=O)c1 1911573989 DPKRQEFVVQXCOE-AWEZNQCLSA-N 321.760 2.722 0 1 DFAF Cc1cccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)c1 40576514 MZDWYYXRRNBPBM-UHFFFAOYSA-N 323.352 2.991 0 1 DFAF C[C@@H](C[C@H](N)C(=O)N1CCCCC1)NCc1ccc(Cl)cc1 84623699 FXXJNNWOYBQHCC-BBRMVZONSA-N 323.868 2.548 0 1 DFAF Cc1cccc(N[C@@H](C(=O)N2CCCCN2C#N)C(C)C)c1 40954075 OCNRYIRRTPOMKW-MRXNPFEDSA-N 300.406 2.752 0 1 DFAF CC(C)[C@@H](CO)NC(=O)c1csc(Nc2ccccc2)n1 82082234 FZKIZDJURXJIGQ-GFCCVEGCSA-N 305.403 2.633 0 1 DFAF OCCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144789182 KYIXECAZENOFPQ-OAHLLOKOSA-N 310.271 2.836 0 1 DFAF Cc1cc(C)cc(N2C(=O)CS(=O)(=O)[C@H]2c2ccccc2)c1 95784953 LSNQJVRPDPDVTB-KRWDZBQOSA-N 315.394 2.764 0 1 DFAF COc1ccc([C@H](O)[C@H](c2ccc(OC)cc2)[C@H](C)O)cc1 257464537 KKTBJMXEKPXZHK-IGNZVWTISA-N 302.370 2.902 0 1 DFAF endogenous,in-man Oc1nc2cc3nc([C@H](O)c4ccccc4Cl)[nH]c3cc2[nH]1 587059451 QMVXTTVWCZEKSF-CYBMUJFWSA-N 314.732 2.880 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc3c(cc2[nH]1)OCCO3 587928908 DNDJXDQKYOEICY-UHFFFAOYSA-N 324.336 2.768 0 1 DFAF O=C1CCc2cc3nc(CCc4cccc(O)c4)[nH]c3cc2N1 586896845 ZQISTSRGBBSBGV-UHFFFAOYSA-N 307.353 2.938 0 1 DFAF O=C(O)COCc1nc2cccc(OCc3ccccc3)c2[nH]1 587563835 XPUAIBHOXUFREM-UHFFFAOYSA-N 312.325 2.743 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(CO)cc3[nH]2)cc1 587937145 NJYACBSVCHUBNW-GTNSWQLSSA-N 312.369 2.901 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc[nH]2)N1 587789572 DVSQTFDPZBNZBI-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc(Cl)cnc3[nH]2)cn1 587244808 KXYYQPZNWUROMO-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF CCCCCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 169334194 VERBUCJILKZSRA-UHFFFAOYSA-N 302.330 2.704 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]1N(C)C)N(C)[C@H](C)C2 962559254 BQUCKIPRGWZQQZ-ACWOFJMJSA-N 318.461 2.890 0 1 DFAF C/C(=C\[C@H](C)C[C@H](C)[C@@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 14420105 ZFJQEOCQSGFKLB-FSLIKAIZSA-N 319.401 2.896 0 1 DFAF CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2c2ccccc2)O1 17255915 UJSIRMJMPVXSDV-OXGONZEZSA-N 320.385 2.798 0 1 DFAF CC[C@@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1ccccc1 203475538 CTSZCSOFNWPUBW-IAGOWNOFSA-N 324.428 2.961 0 3 DFAF CN1C(=O)[C@H](c2ncc(C#Cc3ccccc3)cn2)CCC1(C)C 204407773 QMCKUCRUSDEOOY-KRWDZBQOSA-N 319.408 2.991 0 1 DFAF COc1cc(/C=C/c2ccc(S(N)(=O)=O)cc2)cc(OC)c1 1663214 NZYUKAPUIFBGJP-ONEGZZNKSA-N 319.382 2.522 0 1 DFAF CC(C)N(CC[C@@](C(N)=O)(c1ccccn1)C(C)C)C(C)C 27521981 OEVAXPDBAAJZCK-SFHVURJKSA-N 305.466 2.970 0 1 DFAF C[C@@H](C(=O)Nc1cccnc1)[C@@H]1Sc2ccccc2NC1=O 386712 PJBJAPUBMBSHQR-YGRLFVJLSA-N 313.382 2.769 0 3 DFAF COc1ccc([C@H]2C[C@@H](c3ccco3)n3nc(N)nc3N2)cc1 803151 MDNRQIXZXGSFLN-OLZOCXBDSA-N 311.345 2.608 0 1 DFAF Cc1ccc([C@H](C)n2cc(C(=O)NCc3cccnc3)nn2)cc1 4093118 YREJISSWTWARSS-AWEZNQCLSA-N 321.384 2.521 0 3 DFAF N=C(N)c1cccc(-c2cc(-c3cccc(C(=N)N)c3)on2)c1 28643186 UHJYIWYKTCFGJU-UHFFFAOYSA-N 305.341 2.577 0 1 DFAF O=c1cc(-c2cccc3cccnc23)oc(N2CCOCC2)c1 101075512 GJFZIARIYRYNDJ-UHFFFAOYSA-N 308.337 2.692 0 1 DFAF in-vivo Cc1occc1-c1nnc2sc(-c3ccnc(F)c3)nn12 28712881 NPJGRCINCDLSDQ-UHFFFAOYSA-N 301.306 2.955 0 1 DFAF CN(CCc1ccc(NS(C)(=O)=O)cc1)C1CCCCC1 26263445 QSHBFPBGNBGDMY-UHFFFAOYSA-N 310.463 2.865 0 1 DFAF CCn1nc(C)c2c(nc(C)n3nc(-c4ccccc4)cc23)c1=O 36476586 QSJWLEVLSRUYCX-UHFFFAOYSA-N 319.368 2.743 0 1 DFAF CC(=O)N1N=C(c2ccncc2)O[C@H]1c1ccc(Cl)cc1 72178863 ZNCMDFNYYJAFKI-HNNXBMFYSA-N 301.733 2.974 0 1 DFAF CCOc1ccccc1-c1nc(C(=O)OCCN(C)C)cs1 82075140 QCMYWLNKAPBBMB-UHFFFAOYSA-N 320.414 2.927 0 1 DFAF CCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1 261178702 VMVCKKNFEIDAEX-JOCQHMNTSA-N 313.405 2.686 0 1 DFAF O=C(O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1 587653435 WCTNYPRTCDNUGY-UHFFFAOYSA-N 300.701 2.737 0 1 DFAF CCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368972 YUIGEQMASNDDNN-UHFFFAOYSA-N 301.277 2.641 0 1 DFAF CO[C@@H](C)COC1CCC(c2nc3cc(N)c(N)cc3[nH]2)CC1 587950326 BCRGMQUGFMOTNV-UNXYVOJBSA-N 318.421 2.805 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOc3ccc(N)cc31)O2 587390590 NZGOQMYIRLSSBV-GOSISDBHSA-N 310.353 2.803 0 1 DFAF OC1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)CCOCC1 586912286 BOXSZIIKGYGVCN-UHFFFAOYSA-N 304.243 2.719 0 1 DFAF COc1cc2c3c(c1)O[C@H]([C@H]1N[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587437918 BIVPQKXJPIOQAA-CZANMRCUSA-N 307.349 2.524 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12 586889182 LFKDVCUJKOOOCD-UYMFXIDASA-N 302.403 2.815 0 1 DFAF O=S(=O)(Cc1nc2cnc3ccccc3c2[nH]1)C1CCCC1 586925111 VQVOPASTDKYXSX-UHFFFAOYSA-N 315.398 2.969 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccnnc1 587588679 ULZUIOIMGADWNM-CRAIPNDOSA-N 320.304 2.885 0 1 DFAF COC(=O)c1cccc2nc(CCOc3ccc(C=O)cc3)[nH]c12 587566446 NAOAQEIVHJREIT-UHFFFAOYSA-N 324.336 2.784 0 1 DFAF Cc1nnsc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875386 DOMFFHBWOWLCOB-UHFFFAOYSA-N 302.290 2.643 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(N)=COc4ccccc41)[C@@H](C2)C3=O 587431321 DHMQUZROQPIMAF-DJJJIMSYSA-N 321.332 2.531 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C(C)=O)cn1C)[C@@H](C2)C3=O 587432003 STTFSRTZGZKJRD-SCLBCKFNSA-N 311.337 2.725 0 1 DFAF Oc1ccc2c(c1)[C@@H](c1cccc(Cn3ccnc3)c1)NCC2 963329813 UVNIEOIFCINUFJ-LJQANCHMSA-N 305.381 2.872 0 1 DFAF O=C1O[C@@]23C[C@@H](C=CC2=C1[C@H](O)c1ccccc1)N1CCCC[C@@H]13 1772639973 GUUXNTATLNGRPW-ODZKNYGOSA-N 323.392 2.509 0 1 DFAF COc1ccnc2c1C(=O)[C@@H]1N=CC=C(c3ccccc3)[C@@H]1C2=O 1857617656 YPKMYAMUVWXBPQ-GOEBONIOSA-N 318.332 2.622 0 1 DFAF c1ccc(-n2cnc3cc(OCCN4CCOCC4)ccc32)cc1 21290081 MGIAPSWVYILGFG-UHFFFAOYSA-N 323.396 2.737 0 1 DFAF Cc1cc([C@@H](C(N)=O)c2ccc3c(c2)OCO3)c2ccccc2n1 26815670 HBEHERBGDLPFGC-SFHVURJKSA-N 320.348 2.889 0 1 DFAF c1ccc(Oc2cccc(-n3nnc(-c4ccccn4)n3)c2)nc1 28456548 MLNOVGHRIBQQSW-UHFFFAOYSA-N 316.324 2.912 0 1 DFAF CC(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccccc3)no2)C1 61895627 UURCXRZSCWNFRT-CYBMUJFWSA-N 313.357 2.653 0 3 DFAF COc1ncc(/C=C\c2cc(OC)c(OC)c(OC)c2)cn1 26997640 HIQKGTPXXOYPMY-WAYWQWQTSA-N 302.330 2.681 0 1 DFAF COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C 15216174 BGEVVKDFAMDZGO-POHZPAGDSA-N 304.386 2.964 0 1 DFAF biogenic O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccc(F)cc2)C1 40428841 YHUHIHBDSCJIJB-JKSUJKDBSA-N 312.388 2.649 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc4nc(O)[nH]c4cc3[nH]1)C2 586884407 HTNUXOCZNBJQGH-LPEHRKFASA-N 308.341 2.784 0 1 DFAF CCOC(=O)[C@@H]1[C@@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400972 SSKYOFMENALSCN-GEWABHDNSA-N 317.385 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc4cncn14)[C@@H](C2)C3=O 587434740 AIVZXBCUOJAWQC-SCLBCKFNSA-N 306.321 2.832 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C)c2)N1 587761192 TVTZUUFFSKFLSI-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587238993 KQSYEENBIXJTFV-UHFFFAOYSA-N 322.328 2.611 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccn(C(F)F)n1 963629195 AQJCJZPFAPJGGK-VFZGTOFNSA-N 323.343 2.919 0 1 DFAF O=C(O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 1772576972 FTYFIFKVCSOYCK-OAHLLOKOSA-N 308.337 2.710 0 1 DFAF O=c1n(Cc2ccccc2)nc2n1-c1cc(Cl)ccc1OC2 13828345 SHWBBYXWIMJSDW-UHFFFAOYSA-N 313.744 2.628 0 1 DFAF CC(=O)NC1=NN(C(C)=O)[C@]2(CCCC[C@H]2C(C)(C)C)S1 1857648611 SZJHDSZHQQYNNH-SWLSCSKDSA-N 311.451 2.921 0 1 DFAF Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1 13812850 GARJEJNVEZULKF-UHFFFAOYSA-N 313.382 2.646 0 1 DFAF CCCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C 410506 MTFWJRMJNYKNOW-UHFFFAOYSA-N 322.434 2.813 0 3 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)s1 100969732 CPVVACBPWSHEPT-OMRUBUKFSA-N 319.426 2.796 0 1 DFAF O=C1O[C@H](c2ccccc2)C(=O)N1CCNc1ccc(O)cc1 103210074 ISFOFTMWFRCYAH-OAHLLOKOSA-N 312.325 2.524 0 1 DFAF COc1ccc(-c2cn(-c3cc(OC)cc(OC)c3)nn2)cc1 28567668 QUUUNDORFHNTQN-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF CC=C1CN2CC[C@@]34C[C@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14 2356539259 IHNSJWNRRVPFCE-YRNRMSPPSA-N 322.408 2.831 0 1 DFAF c1ccc(CC2CCN(CCSc3ncn[nH]3)CC2)cc1 27621034 MSJYIZYVCUYMCU-UHFFFAOYSA-N 302.447 2.852 0 1 DFAF COc1ccc2c(c1)[C@H](/C=C/c1ccccc1)[C@H]([C@H](O)CO)O2 66157602 UESHQFMAZLOOKG-HOXUIDFYSA-N 312.365 2.606 0 1 DFAF C[C@@]1(Cc2cccc(C(N)=O)c2)C(=O)Nc2c(Cl)cccc21 61904832 QRFWTFOICBDVOG-KRWDZBQOSA-N 314.772 2.891 0 3 DFAF COc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1 36383171 YDXODKWAKAPSTM-ZIAGYGMSSA-N 323.458 2.797 0 1 DFAF CNC[C@@H](O)[C@H](c1cccc(F)c1)N1c2ccccc2C[C@H]1C 38219842 LXDDMNMCPHMWJN-ZNOIYHFQSA-N 314.404 2.898 0 1 DFAF Clc1ccccc1-c1nccc(NCCN2CCOCC2)n1 33362324 IXXGHQIWFRZYAB-UHFFFAOYSA-N 318.808 2.541 0 1 DFAF O=C1N[C@@H](Cc2ccc(O)cc2)CO[C@H]1c1c[nH]c2ccccc12 14618906 WFTQEKLALHHTOX-UGSOOPFHSA-N 322.364 2.672 0 1 DFAF biogenic CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c(CO)c1 45258544 VQEMFMLRSUWWRL-SFHVURJKSA-N 315.413 2.529 0 1 DFAF CC[C@@]12CCCN3C(=O)C=C4c5ccccc5N(C(=O)CC1)[C@@]432 49049912 LUXCFVAZXZITNG-RTBURBONSA-N 308.381 2.939 0 1 DFAF CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1 144502753 UOHWZGBOKNSMCI-WAYWQWQTSA-N 306.753 2.603 0 1 DFAF OCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](O)C1)[C@H]32 238753990 BEOISZGDGSWYCY-WDSOQIARSA-N 312.413 2.598 0 1 DFAF CN(Cc1ccccc1)c1ccc2cc(C(=N)N)c(=O)oc2c1 473123247 UPJRRJRADVHORR-UHFFFAOYSA-N 307.353 2.713 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(Cl)cn1)[C@@H](C2)C3=O 587419351 FXJLVMZNESQYFI-BJOHPYRUSA-N 302.717 2.627 0 1 DFAF OCc1ccccc1-c1cccc(-c2nc3c(O)ncnc3[nH]2)c1 586895180 SPILAMOTWBZMEG-UHFFFAOYSA-N 318.336 2.885 0 1 DFAF CCN(CC)C(=O)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387854 TWFGGJNJEQMEPH-KRWDZBQOSA-N 304.390 2.560 0 1 DFAF O[C@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)C1CCOCC1 586914232 XWIJRYBLEYNWKJ-LBPRGKRZSA-N 302.708 2.955 0 1 DFAF CCn1ccnc1[C@@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963607695 JZTKXJKOCKZUGY-BDJLRTHQSA-N 301.390 2.544 0 1 DFAF CC1=C(C)n2c(noc2=O)[C@](O)(c2ccc(Cl)cc2)S1 13475247 OBETWQDICQPKRT-ZDUSSCGKSA-N 310.762 2.638 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C=N[C@](C(=O)O)(C2)c2ccccc21 1619700 NSUDYULBWAJZPC-AUUYWEPGSA-N 323.348 2.756 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13CC(=O)[C@@H](CC[C@@H]12)C3 2356381098 AEWXPTPDMUDJQX-RDHBQNTISA-N 306.446 2.932 0 1 DFAF NC(=O)c1cc(-c2ccc(Br)cc2)nnc1Cl 25965558 GMHRNVGOQRUVJY-UHFFFAOYSA-N 312.554 2.658 0 1 DFAF N=C(N)c1ccc(-c2sc3ccc(C(=N)N)cc3c2N)cc1 27867925 PRJODRDINXZSJT-UHFFFAOYSA-N 309.398 2.719 0 1 DFAF COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSC2 28233406 KBJXKMWUDONBPD-UHFFFAOYSA-N 311.366 2.716 0 1 DFAF CN1[C@@H]2CC[C@@H](OC(=O)c3cc(=O)c4ccccc4o3)[C@H]1CC2 29473812 TVDBTMAYKPTBJX-NORZTCDRSA-N 313.353 2.575 0 1 DFAF CCOC(=O)c1ccc(-c2cc(OC)c(O)c(OC)c2)cc1O 64553577 QEFNNKPAJVRSMJ-UHFFFAOYSA-N 318.325 2.959 0 1 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@H]1O)[C@H]32 2356477922 MLUWIHFRNPEMDX-WJFTUGDTSA-N 312.413 2.596 0 1 DFAF O=c1cc(-c2ccc(OCCCN3CCCCC3)cc2)cn[nH]1 73296749 ZSXVTCQOHADCFY-UHFFFAOYSA-N 313.401 2.692 0 1 DFAF O=C(Nc1ccc([C@H]2CCNC2)cc1)c1nc2ccccc2[nH]1 117725482 DYKAAAMXDNVBQZ-ZDUSSCGKSA-N 306.369 2.892 0 1 DFAF CC(C)(C)[C@@](O)(C[C@@H](O)c1ccc(Cl)cc1)Cn1cncn1 2356856675 SCQIVKOIYXXGEW-GDBMZVCRSA-N 323.824 2.832 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 61946559 CXGDRQWRJUSSAR-MZQFQAKHSA-N 308.462 2.722 0 3 DFAF CCCNC(=O)[C@@]1(C)CCCN(Cc2ccccc2N(C)C)C1 61902883 QWCIVAUSGYFEJW-IBGZPJMESA-N 317.477 2.881 0 3 DFAF O=C(O)[C@@H](O)CCCCCCCCCCCCCC(O)O 33820353 IJBFCIWULVHRPT-AWEZNQCLSA-N 304.427 2.814 0 1 DFAF COc1ccc2c3c1O[C@H]1C[C@@H](OC)C=C[C@@]31CCN(C)C2 85797139 HPOIPOPJGBKXIR-YEWWUXTCSA-N 301.386 2.504 0 1 DFAF Cc1n[nH]c(C(=O)O)c1Cc1cccc(OC(F)(F)F)c1 95556958 UGMWJJLQKVUTMJ-UHFFFAOYSA-N 300.236 2.906 0 1 DFAF C[C@]12C[C@H](O)[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 255259308 PIXFHVWJOVNKQK-NGUVMQQOSA-N 306.446 2.930 0 1 DFAF Cc1ccc(-c2cn(CC(=O)NCc3ccccc3)nn2)cc1 473153090 YMYWYRNWHUYKAP-UHFFFAOYSA-N 306.369 2.570 0 1 DFAF CCS(=O)(=O)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1 587141086 WZGKGQKMEICVTD-UHFFFAOYSA-N 319.361 2.745 0 1 DFAF Cc1ccc(CCc2nc3c(S)nc(S)nc3[nH]2)cc1N 587250817 QAYLECGUDOWUJJ-UHFFFAOYSA-N 317.443 2.606 0 1 DFAF Clc1ncnc2[nH]c(-c3csc([C@H]4CCCO4)n3)nc12 587015753 AQNLCFCTNWCFEK-SSDOTTSWSA-N 307.766 2.981 0 1 DFAF COc1cc2c3c(c1)O[C@@]1([C@@H](C)[C@H](OC)C1(C)C)[C@@H](C2)C3=O 587440161 AVUNJOPXHQLFBH-HOCXDVTRSA-N 302.370 2.872 0 1 DFAF COc1cc2nc(-c3cccc(N)c3C(=O)O)[nH]c2cc1F 587248310 MIJLJJYJAYIXEJ-UHFFFAOYSA-N 301.277 2.658 0 1 DFAF COC(=O)c1ccnc2[nH]c(C3(c4ccc(O)cc4)CC3)nc12 586898728 MIDHMRGOFMIPHN-UHFFFAOYSA-N 309.325 2.530 0 1 DFAF COC(=O)[C@@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400183 OXFXYTKBYLAEHN-PIGZYNQJSA-N 303.358 2.644 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CC(=O)NC[C@H]2CC)N1 962956511 YILPQXURBGMWKQ-VPZZIHKRSA-N 311.429 2.834 0 1 DFAF COc1ccc2c(c1)[C@H](N1CCN(C(=O)C3CC3)CC1)CCC2 13488642 JLZABXYKBSYAFM-GOSISDBHSA-N 314.429 2.627 0 1 DFAF Cn1cc(CN2CCC[C@@H](CO)C2)c(-c2cccc(Cl)c2)n1 15063050 WQIPMOKQYKADSL-CYBMUJFWSA-N 319.836 2.945 0 1 DFAF C[C@@]12CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@]13C=C(C(=O)O)[C@H](CC[C@@H]21)C3 1857631337 DVGQWGJOLHYMKB-UUFFJORLSA-N 320.429 2.736 0 1 DFAF Cc1ccc(-c2cc(C(C)C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29317894 IUQNBKZMYMUHNL-UHFFFAOYSA-N 322.372 2.946 0 1 DFAF N=C(N)SCc1ccc2c(c1)S(=O)(=O)c1ccccc1O2 1858299 BLEYJQAHUQXBMS-UHFFFAOYSA-N 320.395 2.752 0 1 DFAF Cc1cc2ncn(-c3ccc4c(N)nc(N)nc4c3)c2cc1C 103249562 VWSBJGRZGAULGR-UHFFFAOYSA-N 304.357 2.750 0 1 DFAF O=C(Nc1ccncc1F)C1=C(O)CCn2c1nc1ccccc12 52604772 FYPMWPRVWVYDPK-UHFFFAOYSA-N 324.315 2.882 0 1 DFAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@H]4[C@H](C[C@@H]21)[C@]4(C)[C@H]3O 101384956 NWOOYBPWWPOWNL-DZBGFFAJSA-N 316.441 2.994 0 1 DFAF CC(=O)N[C@H](Sc1ccccc1)C(=O)NCc1ccccc1 26495694 IQAJTNCANRMXFL-QGZVFWFLSA-N 314.410 2.557 0 1 DFAF COP(=O)(OC)c1c(C)nc2c(c1N)c1ccccc1n2C 29568446 KWOJSIXMUONPOC-UHFFFAOYSA-N 319.301 2.728 0 1 DFAF CN(C)C(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O 27862508 DVNYHLLDVLCWNP-UHFFFAOYSA-N 303.321 2.543 0 1 DFAF O=C(O)CCCC(=O)N1CCC(CCCC2CCNCC2)CC1 29206034 VHTMQJOHFQLUOV-UHFFFAOYSA-N 324.465 2.650 0 1 DFAF Cc1nc(-c2c[nH]c(=O)c(Cl)c2)n(-c2ccc(F)cc2)n1 67654662 ZALGEOPJUDTSFF-UHFFFAOYSA-N 304.712 2.724 0 1 DFAF COc1ccc2c(c1O)O[C@H]1c3ccc(O)c(OC)c3OC[C@@H]21 14763454 SQRZLVUKAGAFFX-HZMBPMFUSA-N 316.309 2.725 0 1 DFAF biogenic C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H](O)C2 238734536 OFQPAMJJKUDBSN-SWBZIKIXSA-N 308.462 2.722 0 1 DFAF C[C@H](Oc1cc(=O)oc2ccccc12)C(=O)NCc1ccccc1 95573746 IDAUGRYGLSYGLK-ZDUSSCGKSA-N 323.348 2.877 0 1 DFAF O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2 299824281 AITPFQDSQQWBJY-UHFFFAOYSA-N 307.353 2.791 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cncc(Cl)c2[nH]1 587783325 OFXKPKHLNJTWDP-UHFFFAOYSA-N 301.733 2.994 0 1 DFAF Cc1c(Br)cnc2[nH]c([C@H]3CC(=O)OC3(C)C)nc12 586907757 WOXJCMNAMKESTN-SSDOTTSWSA-N 324.178 2.838 0 1 DFAF COc1cc(OC)c2[nH]c(Cc3cc(N)ccc3F)nc2c1 587141092 KZKMKOPCHHIAEG-UHFFFAOYSA-N 301.321 2.892 0 1 DFAF COC(=O)c1ccnc2[nH]c(COc3cc(C)cc(C)c3)nc12 587563985 DITYLUCNALYKDO-UHFFFAOYSA-N 311.341 2.940 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)ncn1)[C@@H](C2)C3=O 587422901 VUXXXESCUBNIFP-QFYYESIMSA-N 316.744 2.801 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCO)N1 587825856 ITXGQYIIJXJADH-SDBXPKJASA-N 302.187 2.720 0 1 DFAF O=S1(=O)N=C(NC2CCC2)Nc2cc(Cl)c(Cl)cc21 13648643 FWEWSAZHNTVYFX-UHFFFAOYSA-N 320.201 2.606 0 1 DFAF CCN1CCC[C@H]1CNc1nncc2ccc(OC)c(OC)c12 169324477 HSRIVLACNJBPQF-ZDUSSCGKSA-N 316.405 2.543 0 1 DFAF COc1ccc([C@@H]2C(=O)OC[C@H]2c2ccc3c(c2)OCO3)cc1 1857631846 WWDHONSVDQPTAU-YOEHRIQHSA-N 312.321 2.848 0 1 DFAF COc1cccc(/C=C/C(=O)NCc2ccc(O)c(OC)c2)c1 492213780 KPIVBOVUOUYWDJ-VQHVLOKHSA-N 313.353 2.739 0 1 DFAF COc1ccccc1[C@H]1C[C@@H](c2ccc(O)cc2)NN1C(C)=O 28137163 GJLBMGFVFZXQTH-DLBZAZTESA-N 312.369 2.940 0 1 DFAF CC(C)NC[C@H](O)COc1ccc(CCOC2CCCC2)cc1 25966886 SCYPZOOXJIXOSC-KRWDZBQOSA-N 321.461 2.926 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 26741476 YMCWOAZGWMZGQT-DWQYQCALSA-N 304.430 2.850 0 1 DFAF CO[C@@H]1CC=C2N(c3ccccn3)C(=O)C[C@]2(c2ccccc2)O1 64274553 YKJSOUNREHWJNA-RBUKOAKNSA-N 322.364 2.991 0 1 DFAF COc1ccc(C(=O)C2=NCCc3cc(OC)c(O)cc32)cc1 6018190 ASTOIWBYEXCYLL-UHFFFAOYSA-N 311.337 2.638 0 1 DFAF biogenic O=C1N[C@@H](Cc2ccc(O)cc2)CO[C@@H]1c1c[nH]c2ccccc12 14618908 WFTQEKLALHHTOX-SCLBCKFNSA-N 322.364 2.672 0 1 DFAF biogenic COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1 49807691 SSJCYIYLFOYNBK-UHFFFAOYSA-N 306.365 2.984 0 1 DFAF Cc1cnc(N(C)CCN(C)C)nc1NC1CCC(C)CC1 82202132 ZAHJNQUKLAVOJC-UHFFFAOYSA-N 305.470 2.773 0 1 DFAF Cc1noc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1 45302126 BPNJEMFERBFYRB-UHFFFAOYSA-N 319.324 2.687 0 1 DFAF O=C(O)[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1 40380431 PXCIQTJROANBGV-INMHGKMJSA-N 320.291 2.767 0 1 DFAF N[C@]1(c2nc3cc4c(cc3[nH]2)OCO4)C[C@H]1c1ccccc1F 587155672 JXXIINLCZHAHIN-DYZYQPBXSA-N 311.316 2.772 0 1 DFAF CS(=O)(=O)c1ccc2[nH]c(C3CC3)c(C(=O)C(F)F)c2c1 587650479 XJDYYSHIKBQGFE-UHFFFAOYSA-N 313.325 2.897 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C)C2)N1 587770683 SOXIJJAEEHLBMH-YMTOWFKASA-N 313.214 2.653 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(-c3ccncc3)c1)O2 587390906 KBFKZCWOOAXEGL-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF COC(=O)c1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2n1 587252965 VOLNRQRFWJRIRB-UHFFFAOYSA-N 308.297 2.740 0 1 DFAF Cc1cc2nc(/C=C/S(C)(=O)=O)[nH]c2cc1Br 586923587 RDHROKSIRUFIAN-ONEGZZNKSA-N 315.192 2.649 0 1 DFAF COc1ccc2c(c1)[C@@](CN)(c1ccncc1)N(C(C)C)CC2 962088921 HARJYYPLILULGA-LJQANCHMSA-N 311.429 2.559 0 1 DFAF CCN(C(=O)NCCc1ccccc1)c1nnc(S)s1 13797006 OAIBNFSRNNTWCO-UHFFFAOYSA-N 308.432 2.605 0 1 DFAF CN(C)C[C@H]1CCC[C@H](CN(C)C)C1OC(=O)c1ccccc1 1620433 UEZMSPFEZNNVJU-IAGOWNOFSA-N 318.461 2.752 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(F)c2s1 3816768 JLAFOFXKTDQTAV-ZDUSSCGKSA-N 304.390 2.864 0 1 DFAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 100809434 UQARHYGLZSIVTP-YMGBCCQXSA-N 301.361 2.865 0 1 DFAF O=C1c2ccccc2C(=O)N1CCCCNCCc1ccccc1 29561486 STJYUDOHLYFSEN-UHFFFAOYSA-N 322.408 2.895 0 1 DFAF CC[C@H](C)C=C(C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O 2356586117 MBDAHWFPBNSYRC-PIAMENMFSA-N 308.374 2.753 0 1 DFAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1cccnc1SC 2356851683 QINOZAOVSQJDTE-IHRRRGAJSA-N 319.474 2.654 0 1 DFAF Cc1ccc([C@@]23OCCN2CCn2nc4ccccc4c23)cc1 36389440 KJPRRYLWRCCZJP-IBGZPJMESA-N 305.381 2.892 0 3 DFAF Cc1nn(-c2ccc3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2 84615638 KXPMFHBHSVJEJF-UHFFFAOYSA-N 321.384 2.861 0 1 DFAF CS[C@@H]1NC(=O)[C@@H]2[C@@H](N1)c1ccccc1CC21CCCC1 221467353 LFCPVFZPDWNTAE-DZKIICNBSA-N 302.443 2.826 0 1 DFAF COc1cc(/C=C/c2cc3c(cc2OC)OCO3)oc(=O)c1 95913550 BTTXDVKDWXJEBE-ONEGZZNKSA-N 302.282 2.556 0 1 DFAF biogenic,in-vitro Cc1ncsc1CN1C[C@H](N(C)C(C)C)[C@@H]2OCCC[C@@H]2C1 299842605 UZVUVTWASZJZSS-HLLBOEOZSA-N 323.506 2.771 0 1 DFAF O=C(O)c1cc(O)c2c3c(ccc2n1)[S@@](=O)c1ccccc1-3 299846613 HDNONQYJQMSKJO-QFIPXVFZSA-N 311.318 2.786 0 1 DFAF O=C(O)Cc1ccc2c(c1)C=Cc1ccccc1S2(=O)=O 139073460 WUJJVXWQKCBXCP-UHFFFAOYSA-N 300.335 2.630 0 1 DFAF OCC12CCC(c3nc4cc5c(cc4[nH]3)OCO5)(CC1)CC2 586895327 FFOGMXDYLVQJNX-UHFFFAOYSA-N 300.358 2.876 0 1 DFAF NC(=O)c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081423 VRTQGTLFFQYRRG-AWEZNQCLSA-N 313.744 2.991 0 1 DFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1 587232504 YCWUKFPEKWDCBR-CHWSQXEVSA-N 319.380 2.738 0 1 DFAF CCOc1ccncc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435941 KQYDXBPCJJYLBQ-XIKOKIGWSA-N 311.337 2.978 0 1 DFAF Cc1cc2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc2c(C)n1 586961724 LICZUAYUGUXYCF-QMMMGPOBSA-N 316.390 2.506 0 1 DFAF CCc1ccccc1NC(=O)c1nc2nc(Cl)c[nH]c-2n1 587241569 WRAIIOLOJOQXBD-UHFFFAOYSA-N 301.737 2.773 0 1 DFAF O=C(CN1C(=O)CCSc2ccccc21)NC1CCCCC1 5051941 QWYZBZPWWMNNMS-UHFFFAOYSA-N 318.442 2.964 0 3 DFAF O=S(=O)(Nc1cccc2c1CCC[C@H]2c1c[nH]cn1)C1CC1 13580162 UVQRVHVFXJDEEN-CQSZACIVSA-N 317.414 2.782 0 1 DFAF CC(C)CNC(=O)OCc1cn(Cc2ccc(Cl)cc2)nn1 203462224 HJQDPOITIDOSHC-UHFFFAOYSA-N 322.796 2.862 0 3 DFAF NC1=N[C@@]2(c3ccc(F)cc3)CO[C@@H](C3CC3)C[C@H]2CS1 209346276 FTTYFEBEIFPZEG-JGGQBBKZSA-N 306.406 2.898 0 1 DFAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1C 773574 NUTCLANHZGARCS-QMTHXVAHSA-N 320.364 2.926 0 1 DFAF CCOC(=O)c1ncn2c1Cc1cnc(C)nc1-c1ccccc1-2 1486038 HSMLCIRBBPNDOJ-UHFFFAOYSA-N 320.352 2.719 0 1 DFAF CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N 28870441 CFBLMCGUBGGURK-UHFFFAOYSA-N 318.442 2.853 0 1 DFAF COc1cc2c(c(OC)c1C(=O)C[C@H](C)O)C=CC(C)(C)O2 14444694 VMUZHLRZTBFODD-JTQLQIEISA-N 306.358 2.842 0 1 DFAF biogenic C[C@H](C(=O)O)[C@H]1O[C@@H](CC(=O)c2ccc(N)cc2)[C@H](C)C[C@H]1C 83920979 DUCJBKUWKFIECZ-FRDNIWNGSA-N 319.401 2.992 0 1 DFAF in-vitro C/C=C1/[C@H]2CCN3CC[C@@]4(c5ccc(O)cc5N(C(C)=O)[C@H]4C2)[C@H]13 238762489 NCTWPRZCDIIISP-QAQVYQQTSA-N 324.424 2.809 0 1 DFAF O=C(O)c1c(/C=C2\c3ccccc3C[C@@H]2O)ccc2c1OCO2 95920888 SLQGUUWKGRSNCG-GUNGLEHYSA-N 310.305 2.571 0 1 DFAF in-vitro COc1cccc(C)c1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587787858 ZNIZVSSEOAEHEM-UHFFFAOYSA-N 306.329 2.523 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@H]1C[C@H]1C(=O)OCC)CC2=O 587486712 ZMEKQCJFNXFDPO-ZENOOKHLSA-N 318.369 2.878 0 1 DFAF C[C@H](NC(=O)COC(=O)Cc1ccsc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101936381 ZNUWNITWYXPFOL-MXYBEHONSA-N 321.442 2.775 0 1 DFAF CN[C@H]1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 26149407 OQQRUPCBZDSHGG-OAHLLOKOSA-N 301.777 2.659 0 1 DFAF COc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)O)n1 103188412 MCEVAYIVQAIABV-UHFFFAOYSA-N 309.709 2.589 0 1 DFAF CC(C)n1nc(-c2ccc3nccc(N)c3c2)c2c(N)ncnc21 64479882 GDPCGYDMVIPGLD-UHFFFAOYSA-N 319.372 2.787 0 1 DFAF C[C@@H](CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1 26381215 FWQVRNKYLGBUSI-NSHDSACASA-N 302.765 2.898 0 1 DFAF COc1c2ccc(OC[C@H](O)C(C)(C)O)cc2nc2occc12 5114354 HBAURZDCJUZLMR-AWEZNQCLSA-N 317.341 2.500 0 1 DFAF biogenic CCOC(=O)c1cnc(-c2ccccc2O[C@@H](C)CC)[nH]c1=O 39243751 AHAGEEUUCQBNLW-NSHDSACASA-N 316.357 2.791 0 1 DFAF CNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12 45287900 KHLYWWLUEXYFFI-UHFFFAOYSA-N 323.348 2.661 0 1 DFAF O=c1oc2ccccc2cc1CSc1nc2ncncc2[nH]1 40848232 GUISOCDRQYSDTC-UHFFFAOYSA-N 310.338 2.752 0 1 DFAF CC(C)n1nc(-c2cnc(N)nc2-c2ccccc2)ccc1=O 142574920 QECZSUGQZHURLI-UHFFFAOYSA-N 307.357 2.530 0 1 DFAF CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](O)[C@@]4(CO)C=C[C@@]3(C4)[C@@H](O)C[C@H]12 95579157 AQCWXXFWDZMZFD-XDKCKUNGSA-N 320.473 2.889 0 1 DFAF O=C(c1cnc2nc[nH]c2c1)N1CCC[C@@H]2c3ccccc3C[C@@H]21 96169424 BGOCOIIJHLDYJU-WBVHZDCISA-N 318.380 2.902 0 1 DFAF C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)c1cc(=O)cc(OC)o1 238754747 OEFBQQFPQKKRJV-NHTUBFMCSA-N 322.401 2.632 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(CO)cc2[nH]1 587043652 SHAFNQSTXAABOP-CYBMUJFWSA-N 319.430 2.675 0 1 DFAF Nc1nccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077528 VRYUHSQEAGPKQY-LBPRGKRZSA-N 313.748 2.811 0 1 DFAF O=C(/C=C\c1nc2cnc(Cl)[nH]c-2n1)Nc1ccc(F)cc1 587167529 UBGLQWGZZWWAKG-WAYWQWQTSA-N 317.711 2.749 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)O[C@H](C)C1)CC2=O 587493195 SXZDBGSFMJXLDB-BMLIUANNSA-N 304.342 2.774 0 1 DFAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(CCO)cc2[nH]1 587164339 SPMYKIDHSZICAS-QGZVFWFLSA-N 313.376 2.888 0 1 DFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N(C)C)c2cn1)c1ccccc1 1772624926 GLYACRHXQCJXSW-LLVKDONJSA-N 324.388 2.907 0 1 DFAF CC(C)c1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2 169335519 SKLUJJWNNONMAY-UHFFFAOYSA-N 316.792 2.986 0 1 DFAF O=Cc1c(-c2nc(=O)c3ccc(O)cc3[nH]2)[nH]c2ccccc12 200475349 TZHXMGGMLBMELJ-UHFFFAOYSA-N 305.293 2.590 0 1 DFAF COCC(C)(C)N=c1cc(-c2ccncc2)[nH]c2cnccc12 1857570601 CJCIAJLUIUTRGE-UHFFFAOYSA-N 308.385 2.951 0 1 DFAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCc3ccccc3)=C[C@@H]2N1 101426609 RHRWBOZSGIWRAX-HIFRSBDPSA-N 320.314 2.833 0 1 DFAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1cccc2c1CCCC2 61909003 BDGQFDDWONUDBN-SFHVURJKSA-N 300.402 2.905 0 3 DFAF CCc1c(C)[nH]c(=O)c(NC(N)=S)c1Cc1cccc(C)c1 28106046 PPBGWSQJARMISQ-UHFFFAOYSA-N 315.442 2.800 0 1 DFAF CC(C)NC1=NS(=O)N=C1Nc1cc(Cl)cc(Cl)c1 26277314 CYJLRANDSKDHDP-UHFFFAOYSA-N 319.217 2.793 0 1 DFAF COc1cc([C@H]2CC(=O)c3c(OC)cc(O)cc3O2)ccc1O 14728334 WRSMUTJHTHWFDH-CYBMUJFWSA-N 316.309 2.822 0 1 DFAF biogenic Cc1cc(C)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cn1 223541225 BYXXOABUZZRNSP-INIZCTEOSA-N 312.369 2.953 0 1 DFAF Cc1nc2c(-c3n[nH]c(-c4ccccc4N)n3)cccn2c1C 230565620 FSQVNRSPVKKIEL-UHFFFAOYSA-N 304.357 2.985 0 1 DFAF O=C(/C=C\c1ccc(O)cc1)NCCc1c[nH]c2cc(O)ccc12 238781107 FIVUMFLXOMYKSM-BAQGIRSFSA-N 322.364 2.951 0 1 DFAF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@@H](O)C2 238734526 OFQPAMJJKUDBSN-VKGOPUFUSA-N 308.462 2.722 0 1 DFAF O=C(O)CC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 299833749 ILBAHBJTIYVDFU-UHFFFAOYSA-N 313.288 2.782 0 1 DFAF Cn1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578441 ADFUZCWMOAAKJJ-YJBOKZPZSA-N 322.320 2.829 0 1 DFAF CCC1([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)CCOCC1 962891375 AGDSICQLAMTYTR-LSDHHAIUSA-N 307.365 2.673 0 1 DFAF COC(=O)[C@H](C)C[C@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C 962568910 LQDXUDPWEWTKLQ-DYEKYZERSA-N 321.417 2.821 0 1 DFAF Cc1ccnc2c1CCN[C@@]2(c1cnn(CC(C)C)c1)C(F)F 963072872 OTBNTMIFJYVOPO-QGZVFWFLSA-N 320.387 2.897 0 1 DFAF Cn1cc(C2=C(c3ccsc3)C(=O)NC2=O)c2ccccc21 13447722 QSWVIVJBWVSRRV-UHFFFAOYSA-N 308.362 2.807 0 1 DFAF O=C(N(CCO)CCO)N1c2ccccc2C=Cc2ccccc21 103231481 DRRTUTRYBDJVEE-UHFFFAOYSA-N 324.380 2.715 0 1 DFAF CC(C)(C)CN1CCOC[C@@H]1c1ncc(-c2ccncc2)[nH]1 2356521570 DJZBRDRCFVVXNJ-OAHLLOKOSA-N 300.406 2.891 0 1 DFAF CCO[C@@H]1c2c(cc(OC)c(C(C)=O)c2OC)OC(C)(C)[C@H]1O 13305678 HIJWQLHNJLPEFB-CVEARBPZSA-N 324.373 2.516 0 1 DFAF biogenic N[C@@H]1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1 95560442 KHGDEZDNICAMOO-OAHLLOKOSA-N 305.385 2.619 0 1 DFAF COc1cc2nc(-c3cc(N)c(N)cc3F)[nH]c2cc1OC 587136943 MAMCBWHGPFDZMG-UHFFFAOYSA-N 302.309 2.551 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(C)cccc41)[C@@H](C2)C3=O 587441318 SEHNGBXQQUYDDJ-DJJJIMSYSA-N 321.332 2.599 0 1 DFAF NC(=O)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587017037 RDVZYYSZOPPSQA-LBPRGKRZSA-N 314.370 2.637 0 1 DFAF Cn1cnc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587576506 JEWMRTFSPGNNBB-YJBOKZPZSA-N 322.320 2.829 0 1 DFAF COC[C@H](C)OC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521193 DGRQOHZLRHSARS-JSGCOSHPSA-N 304.386 2.951 0 1 DFAF COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](O)C2 5918439 RIFPLKNALPAJGW-RDTXWAMCSA-N 316.353 2.750 0 1 DFAF biogenic CCn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2ccccc21 13451703 HQSDGCAZUNCTGQ-LJQANCHMSA-N 309.413 2.902 0 1 DFAF OC[C@H]1O[C@@H]2c3ccccc3CO[C@H]2[C@@H]1OCc1ccccc1 17192037 YIRCGTPRDKWRHB-NCXUSEDFSA-N 312.365 2.603 0 1 DFAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1cccc(O)c1 167092185 ICLJCKFICCZLEK-KRWDZBQOSA-N 307.353 2.621 0 1 DFAF CC(=O)c1c([S@](C)=O)nc2ccc(C(F)(F)F)cc2c1O 1857746850 CMRHSKKFKYAGMT-NRFANRHFSA-N 317.288 2.899 0 1 DFAF O=C(O)c1cc2c(ncc3c(=O)n(-c4ccccc4)[nH]c32)s1 6575955 HBGFUURNRFSZLN-UHFFFAOYSA-N 311.322 2.627 0 3 DFAF C[C@@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCC1 2356303495 WVOYXKVUPBXOBA-SECBINFHSA-N 306.749 2.894 0 1 DFAF COC(=O)c1ccc(C[C@H](C)NC[C@H](O)c2ccccc2)cc1 29471804 HGAQACVANZGWKA-KSSFIOAISA-N 313.397 2.727 0 1 DFAF C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4C[C@@]2(O)[C@@H]2C[C@H](O)[C@H]5CCCC[C@H]5[C@]42N13 2356571977 LRLHCPGABATAKK-VSZYNJGQSA-N 317.473 2.550 0 1 DFAF CCCC[C@@](O)(Cn1cncn1)C(=O)c1ccccc1Cl 26010205 PIYVIDGYKUICCT-OAHLLOKOSA-N 307.781 2.736 0 1 DFAF O=C(O)C=CC[C@@H]1[C@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356760818 OQZUXJCULSDFGH-ZIAGYGMSSA-N 324.332 2.885 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@H](CC(C)C)CN1CC2 38852876 HTTGVFNTQCNCHU-PVAVHDDUSA-N 318.461 2.996 0 1 DFAF CCCNC(=O)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O 71329993 GXCAIVVOPTVXGP-UHFFFAOYSA-N 322.368 2.780 0 1 DFAF COc1cc(-c2nc(Cn3ccnc3)co2)cc(OC)c1OC 72183076 QJXXUAJQDOBTNY-UHFFFAOYSA-N 315.329 2.612 0 1 DFAF O=C(OCc1cn(Cc2ccccc2F)nn1)c1ccccc1 1911585863 VXQXBDSTGSYXKQ-UHFFFAOYSA-N 311.316 2.823 0 1 DFAF COc1ccc(CNc2ncnc(-c3ccco3)c2NC=O)cc1 49807924 DCJUPXZXRBPDGU-UHFFFAOYSA-N 324.340 2.926 0 1 DFAF Cc1c(NC(=O)OC(C)C)[n+](=O)c2cc(Cl)ccc2n1O 377820823 YEPZXAKQZOOFJA-UHFFFAOYSA-O 312.733 2.712 0 1 DFAF Cc1cccc(OCCOCCN[C@H]2CC[C@H](O)CC2)c1C 653730881 VTFAREQFKLQVFP-QAQDUYKDSA-N 307.434 2.592 0 1 DFAF Nc1cc(F)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1N 587135990 JLFBEKKNILLTIH-UHFFFAOYSA-N 311.242 2.947 0 1 DFAF Oc1nc(S)nc2[nH]c(/C=C/c3ccc(F)cc3F)nc12 587151531 RTLSGTFOPGITOO-DUXPYHPUSA-N 306.297 2.796 0 1 DFAF N=C(N)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587016261 INZWSGKDSAGKSH-LBPRGKRZSA-N 313.386 2.822 0 1 DFAF C=Cn1ncc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1C 963632079 FJQXSUTVSQWLHS-BBATYDOGSA-N 313.401 2.933 0 1 DFAF C[C@@H]1CCC[C@H](Oc2ccnc3sc(C(N)=O)c(N)c23)C1 1857593298 WTWYTMODXKPHMX-BDAKNGLRSA-N 305.403 2.935 0 1 DFAF COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CN(C)CC[C@H]32)cc1 1841658 IBOKCPCSTRHEMU-DJIMGWMZSA-N 302.418 2.545 0 1 DFAF N=C1NC(c2ccccc2)=C(CC(=O)O)[C@@H](c2cccs2)N1 103262249 PPQIJBGICPULFV-HNNXBMFYSA-N 313.382 2.803 0 1 DFAF N[C@@H](C(=O)N1CCc2c([nH]c3ccccc23)C1)c1ccccc1 103269170 DIVHKPGTGXDMBT-GOSISDBHSA-N 305.381 2.753 0 1 DFAF CC=C1[C@H]2CCN3CC[C@@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 2356527281 BJAFGFIFFFKGKA-CFSSXQINSA-N 322.408 2.831 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](CCOC(=O)[C@H](C)O)OC2 2356820913 FPKYXTONBVYQDF-LRDDRELGSA-N 320.385 2.786 0 1 DFAF O=C(Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1 40408634 AJVCIJWTKFGLMJ-UHFFFAOYSA-N 312.760 2.800 0 1 DFAF Cc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1 84739977 KRVGQLWKOWWNIE-UHFFFAOYSA-N 311.349 2.729 0 1 DFAF CC(=O)c1ccc(NC(=O)Nc2nc(C)c(C(=O)O)s2)cc1 40917681 XGYMZNGXRHCSNI-UHFFFAOYSA-N 319.342 2.996 0 1 DFAF O=C(O)c1ccc(/C=C/c2ccc(O)c(C(=O)O)c2)cc1O 40845144 ADOBRESLNOQZTQ-OWOJBTEDSA-N 300.266 2.665 0 1 DFAF CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc(O)c(OC)c1 617981668 GXBIJYVJIANARP-MNWMYKRDSA-N 322.386 2.597 0 1 DFAF Cc1cnc2[nH]c(C3(C(=O)OC(C)C)CC(F)(F)C3)nc2c1 587131319 DWSGOGHNAZYKQQ-UHFFFAOYSA-N 309.316 2.885 0 1 DFAF Cc1ccc(C)c(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587959845 XAFSQWCWJFRJPA-UHFFFAOYSA-N 304.357 2.746 0 1 DFAF Fc1cnc(Br)c2[nH]c(COC(F)(F)F)nc12 587126138 VXGCYTDWUFNCAC-UHFFFAOYSA-N 314.036 2.896 0 1 DFAF COC(=O)C1CC2(C1)CC1(CC(=O)c3cc(C)cc(N)c3O1)C2 587397846 BVRVNEPCNBORAV-UHFFFAOYSA-N 315.369 2.644 0 1 DFAF CCCCNS(=O)(=O)c1ccc2nc(C3CCC3)[nH]c2c1 586885092 WHJIPFGRJJVFFS-UHFFFAOYSA-N 307.419 2.909 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(Cc1c(C)n[nH]c1C)[C@@H](C2)C3=O 587438828 IBSNPFPMVPPDNQ-KSSFIOAISA-N 312.369 2.784 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(C[C@@H](C)C(=O)O)N(C)[C@H](C)C2 962618883 CMGLPWOMURTFEA-FMTVUPSXSA-N 321.417 2.906 0 1 DFAF CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc3c(ccn3C)c1)N2 169327593 BJTGUIKOBLWLCF-UIBIWLFHSA-N 312.413 2.966 0 1 DFAF Cc1ccncc1N1CCN(c2ccc3c(c2)ncn3C)C1=O 169706603 KPVKYJOQBPUTJI-UHFFFAOYSA-N 307.357 2.723 0 1 DFAF CN(c1cccnc1)c1ccnc(C(=O)Nc2nccs2)c1 167360081 BWKFDAQAIGCQTN-UHFFFAOYSA-N 311.370 2.953 0 1 DFAF CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1 215168 OACAJASVXJLTAT-UHFFFAOYSA-N 308.306 2.627 0 3 DFAF CC1=NNC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1 382775 NZSOSSPJNHOLKD-MRVPVSSYSA-N 314.172 2.834 0 3 DFAF CCOC(=O)c1cc(-c2cnc(Oc3ccccc3)nc2)[nH]n1 118620984 VWFNURQAWMOAPU-UHFFFAOYSA-N 310.313 2.836 0 1 DFAF F[C@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2ccccc2o1 2356705170 YXIBJYTTXBWHEI-XJKSGUPXSA-N 320.364 2.546 0 1 DFAF O=c1c2cccc(O)c2nc2n1Cc1cc3ccccc3nc1-2 26162815 RCNVGSJXTNCFPA-UHFFFAOYSA-N 301.305 2.679 0 1 DFAF Cn1c(NC(=O)c2ccccc2)nc2c3nccnc3ccc21 211561593 VHEFMTJJTQXTII-UHFFFAOYSA-N 303.325 2.769 0 1 DFAF O[C@]12COc3cc4occc4cc3[C@@H]1Oc1cc3c(cc12)OCO3 14612774 QVTNCCTYKIEOIS-ROUUACIJSA-N 324.288 2.875 0 1 DFAF biogenic COc1cc2ncn(Cc3ccccc3C)c(=O)c2cc1OC 299822763 DFYMNGQYXNWJDC-UHFFFAOYSA-N 310.353 2.770 0 1 DFAF C/C(=C\c1cc(-c2ccc(S(C)(=O)=O)cc2)cs1)C(N)=O 653729360 ZHINSNSAUYTIFG-JXMROGBWSA-N 321.423 2.707 0 1 DFAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586894311 ZWDWDHKTRMBECD-MEDUHNTESA-N 308.385 2.992 0 1 DFAF O=c1[nH]ccc2cc(-n3ncc4ccc(Cl)cc4c3=O)ccc12 587652806 LAHNQJNCOQSXEM-UHFFFAOYSA-N 323.739 2.881 0 1 DFAF COC(OC)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587793329 NNHHZMCMSKXWAE-JVXZTZIISA-N 318.186 2.782 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Sc4ccccc41)[C@@H](C2)C3=O 587451845 KZSUNEIJJQJNDF-KPZWWZAWSA-N 324.357 2.970 0 1 DFAF COc1ccc(Cl)cc1-c1ccc2c(O)nc(O)nc2n1 587369265 XPPUPYYRLNAODD-UHFFFAOYSA-N 303.705 2.765 0 1 DFAF Oc1ncnc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587067880 AQOVRTPDMOIKEA-UHFFFAOYSA-N 312.720 2.769 0 1 DFAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(N)c2c1 587650545 NGFBPHZVWUMMMM-UHFFFAOYSA-N 304.346 2.960 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccnc4nccnc14)[C@@H](C2)C3=O 587435642 HXCHAPGBAILBHT-SJCJKPOMSA-N 319.320 2.522 0 1 DFAF O=C(O)c1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)[nH]1 963109565 VCKXASPHPALOHU-MLGOLLRUSA-N 300.333 2.962 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@H]2c1nc2ccc(F)cc2[nH]1 963127896 YRCJLXJNYAARNJ-HNNXBMFYSA-N 311.316 2.635 0 1 DFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cccnc2Cl)[C@@H]1C 5838087 PMIUXZUZSJTYLS-LOWVWBTDSA-N 324.808 2.833 0 1 DFAF C[C@H]1CCCC[C@H]1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 12896267 VDYVABAKTVYRMT-BHYGNILZSA-N 314.429 2.730 0 1 DFAF Cc1cn2cc(N3CCN(c4cnccc4C)C3=O)ccc2n1 169706601 HPDXQMORPJYEFY-UHFFFAOYSA-N 307.357 2.793 0 1 DFAF CN(C)CCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1 8611393 HGCWGMBRLKZEKO-UHFFFAOYSA-N 323.396 2.710 0 1 DFAF COc1ccnc(C[S@@](=O)c2nc3cscc3[nH]2)c1C 13448594 PLAMZQFLRDXXPU-FQEVSTJZSA-N 307.400 2.644 0 1 DFAF COC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 17216544 TWSWHYZTRIRQFY-UHFFFAOYSA-N 310.373 2.912 0 1 DFAF Cc1ccnc2c(N[C@H](C)CCCN)cc3c(c12)OCCO3 28019225 BAQIAANQWICKSC-GFCCVEGCSA-N 301.390 2.854 0 1 DFAF Cc1cc2ncc(CN3CCN(c4ccccc4)CC3)n2c(C)n1 43079425 MKCBAGMQYWVUII-UHFFFAOYSA-N 321.428 2.668 0 1 DFAF CCCCn1c2ccccc2c2cc(C(=O)NCCN)nc(C)c21 95540335 RKJLUSMBAFAFMB-UHFFFAOYSA-N 324.428 2.987 0 1 DFAF COc1cc2cc(C)[nH]c2cc1NC(=O)c1cnn2cccnc12 113653030 AMAGSYXNXRTPKB-UHFFFAOYSA-N 321.340 2.780 0 1 DFAF COc1cc2c(cc1O)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]2O 238770950 PEXPJFWTSZLEAQ-KWELWQOESA-N 318.413 2.589 0 1 DFAF Cc1c(O)cc(O)c2c1C[C@@H](CCCCC[C@@H](C)O)OC2=O 473171863 WDVHXCGXSFJFIS-ZYHUDNBSSA-N 308.374 2.819 0 1 DFAF CC[C@H]1OCCC[C@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586909890 FXKKQCYJPPFLSB-NOZJJQNGSA-N 301.346 2.566 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cncc(Cl)c3[nH]2)cn1 587244693 IMBKZDOKZVIGTI-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF Nc1ccc(/C=C/c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 587252581 ZQMCVWCFUZGIGU-FPYGCLRLSA-N 315.354 2.562 0 1 DFAF CC(C)(C)[C@H](N)c1nc2c(F)cnc(Br)c2[nH]1 587258059 WRUWVRBTULPLDV-MRVPVSSYSA-N 301.163 2.905 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN(C)C)N1 587742681 SVQNSWUREJFMNA-OTYXRUKQSA-N 315.230 2.899 0 1 DFAF O=C(O)/C=C/C=C\c1nc2c(O)c(Br)ccc2[nH]1 587966095 RUYOMUNSNWPXPT-HSFFGMMNSA-N 309.119 2.685 0 1 DFAF O=C(Cn1cc(-c2ccc(Cl)cc2)nn1)Nc1nccs1 1857570464 OLGMZTIZHFUTHN-UHFFFAOYSA-N 319.777 2.694 0 1 DFAF CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1 1857591083 JQGKCLKEZXWIPD-ZDUSSCGKSA-N 306.337 2.866 0 1 DFAF Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1 1857605683 CQNWIUPMNQDIPY-LLVKDONJSA-N 319.386 2.575 0 1 DFAF COc1cc2c(cc1O)CCN1CC=C3CC[C@H](OC)C[C@]321 2356551810 TUTRXAPJZDEZAM-KSSFIOAISA-N 301.386 2.593 0 1 DFAF COc1ccc2cc(C[C@@H]3CC[C@@H](CNC(N)=O)O3)ccc2c1 61959131 BLHVVRBAYINDLW-IRXDYDNUSA-N 314.385 2.607 0 3 DFAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 100041745 GOJWRHCDABBPFH-QUUGCRELSA-N 318.804 2.774 0 1 DFAF CCCCN(C)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28129675 VGECKEZFYZEJDF-UHFFFAOYSA-N 321.808 2.810 0 1 DFAF Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN 66128762 BGHWWRPGJFRNLG-UHFFFAOYSA-N 310.184 2.921 0 1 DFAF Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1 66101654 DCDMCCKVTDICCM-UHFFFAOYSA-N 301.304 2.713 0 1 DFAF Nc1ncc(-c2ccccc2)nc1C(=O)NCCc1ccccc1 34645538 YUUBLKGVVZXYSF-UHFFFAOYSA-N 318.380 2.698 0 1 DFAF COc1cc2c(cc1O)C[C@@H]1c3c(ccc(O)c3O2)CCN1C 14948104 NEQWPVBUZDJIHK-GFCCVEGCSA-N 313.353 2.984 0 1 DFAF biogenic NCCOc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224701607 AMKHVUQYWKYUNA-UHFFFAOYSA-N 324.359 2.869 0 1 DFAF COc1cc(N2C(=O)N(c3cnccc3C3CC3)[C@@H]3C[C@@H]32)ccn1 143188462 VOGNHKHDXUUQDJ-LSDHHAIUSA-N 322.368 2.950 0 1 DFAF C[C@H]1C(=O)CC[C@H]1Cc1nc2c(Br)ccnc2[nH]1 587961224 DMYOUVFJDUONHJ-SFYZADRCSA-N 308.179 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCOC3(CCOCC3)C1)O2 587407797 JENWPWUKHRJKAL-GOSISDBHSA-N 317.385 2.641 0 1 DFAF COc1ccc2c(c1)C[C@H](c1nc3ccc(C(N)=O)cc3[nH]1)CC2 587944921 APDVNXLNWPIFBB-CYBMUJFWSA-N 321.380 2.943 0 1 DFAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887686 HGGSIDLRSRLKSO-ABAIWWIYSA-N 307.419 2.717 0 1 DFAF N[C@@H](N=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782659 WKVIUCNJEPUMPY-KRWDZBQOSA-N 324.340 2.573 0 1 DFAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1 13677468 PGEIIWZORYQALB-JSGCOSHPSA-N 312.866 2.594 0 1 DFAF Cc1cc(OC[C@@H]2CCCO2)cc(C(=O)Nc2ccccn2)n1 1857546617 AARTVDWYGBVPGP-ZDUSSCGKSA-N 313.357 2.595 0 1 DFAF Cc1nc2c(c(N(C)c3ccc([S@](C)=O)cc3)n1)CCC2 1857643135 SQVLNGGPKMOFNL-NRFANRHFSA-N 301.415 2.779 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2sccc2C)C1 61895737 FXCGUWBRXBXVIE-INIZCTEOSA-N 308.447 2.825 0 3 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc(C(=O)O)cc3[C@H](CO)[C@@H]12 2356389261 OKUFKWRQSFZUDS-OXXUSNJHSA-N 304.386 2.531 0 1 DFAF CNc1nccc2c1nnn2Cc1ccccc1C(F)(F)F 27405627 DCIVTQWIYREKAP-UHFFFAOYSA-N 307.279 2.935 0 1 DFAF CSC=CC(=O)NCCCCNC(=O)C=Cc1ccccc1 2356645110 FYSZXKBJSJBICS-UHFFFAOYSA-N 318.442 2.589 0 1 DFAF COc1cc2c(c(OC)c1)C(=O)[C@@](C)(c1ccccc1)C(=O)N2 28978346 JAZAKAQKSVJPJP-GOSISDBHSA-N 311.337 2.797 0 1 DFAF C=Cc1cncc2c(=O)n3c(cc12)-c1cc(OC)c(O)cc1CC3 13309740 SGKHFFAKOLMDJV-UHFFFAOYSA-N 320.348 2.977 0 1 DFAF biogenic CCC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O 15256840 QMPRONCZOTVKKI-LSDHHAIUSA-N 310.390 2.816 0 1 DFAF biogenic CCOC(=O)[C@@]12C[C@]1(C1CC1)c1cc(Cl)ccc1NC2=O 34821490 KTUQAHRDGZXTES-HOTGVXAUSA-N 305.761 2.893 0 1 DFAF C=C(c1ccccc1OC[C@H](O)CNC(C)(C)C)n1ccnc1 40632314 YYOCNIJNOZMBND-OAHLLOKOSA-N 315.417 2.530 0 1 DFAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1nccs1 299826602 QRYYXPZQFMMWIO-UHFFFAOYSA-N 317.305 2.512 0 1 DFAF Oc1nccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12 587127269 VESMFCOUFDPQAH-UHFFFAOYSA-N 301.268 2.604 0 1 DFAF Cc1cc(F)c2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc2c1 586960845 CSLSJGCHNNUTPK-ZETCQYMHSA-N 319.365 2.942 0 1 DFAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(O)cc1O 587399517 LFCTYWLXNOYNAW-OAHLLOKOSA-N 315.325 2.704 0 1 DFAF COc1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1F 586969846 OXIMPRUMEUKDHX-UHFFFAOYSA-N 305.334 2.636 0 1 DFAF COc1ccc(C=O)cc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587787652 PTAITXXCDQINQO-UHFFFAOYSA-N 314.272 2.888 0 1 DFAF Cc1ccc(OCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 587565584 MSJLJNMJQLCFFZ-UHFFFAOYSA-N 316.382 2.854 0 1 DFAF CCc1ncc([C@H]2NCCc3cc4cccc(OC)c4nc32)cn1 963044815 DCQRFQSGFDWFCX-GOSISDBHSA-N 320.396 2.831 0 1 DFAF C[C@H]1C[C@H](C)CN(C(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)C1 13495636 IJQYMAVJTWBNDZ-IHRRRGAJSA-N 318.392 2.683 0 1 DFAF CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1COc2ncccc21 205620659 RRAVUWRNJPHVGL-CQSZACIVSA-N 302.761 2.870 0 1 DFAF Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1ccc(F)cc1 1857544017 VVJISDCXPCMGDZ-UHFFFAOYSA-N 309.348 2.688 0 1 DFAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)c1 9247 BBIRXLUOHUDFHM-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF C=C1C=C(C)n2ncc(C(=O)Nc3ccccc3C(=O)OC)c2N1 103126087 ACPIWLMUCOYWQN-UHFFFAOYSA-N 324.340 2.722 0 1 DFAF COc1ccc(C(=O)N(CCN)c2ccc(Cl)cc2)cc1 20235661 WAIOEQGTJNFMFQ-UHFFFAOYSA-N 304.777 2.954 0 1 DFAF COC(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F 114398140 UKMWNGBPFOCSTQ-UHFFFAOYSA-N 306.322 2.503 0 1 DFAF C[C@]1(C(=O)O)CCN1C(=O)c1cccnc1Oc1ccccc1 61928592 JTXBYFCCAKXTCK-QGZVFWFLSA-N 312.325 2.563 0 3 DFAF COc1cc2c(cc1O)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 14763364 GDUBLLYLIZLLNX-BMLIUANNSA-N 314.293 2.739 0 1 DFAF biogenic O=C(c1cc(F)cc(F)c1)N1Cc2ccccc2C[C@H]1CO 40567252 RQZRVSRSHJMIDP-INIZCTEOSA-N 303.308 2.524 0 1 DFAF O=c1cc(Cl)sn1-c1ccc(N2CCOCC2)c(F)c1 45299618 MSZZGABTZXBCAK-UHFFFAOYSA-N 314.769 2.528 0 1 DFAF C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)c2ccccc2)cc1 45302645 LVHPBBAYWCPQAM-GFCCVEGCSA-N 307.353 2.799 0 1 DFAF N[C@@]1(c2nc3ccc(CCO)cc3[nH]2)C[C@@H]1c1ccccc1F 587154338 DNDABBQFFBLWNX-ACJLOTCBSA-N 311.360 2.578 0 1 DFAF Nc1cccc(C(=O)O)c1-c1nc2c(F)cnc(Cl)c2[nH]1 587248535 SOZHJFMLTKWSFC-UHFFFAOYSA-N 306.684 2.698 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C)C2)N1 587770281 SGLKUJLADGDFIW-LKFCYVNXSA-N 313.214 2.653 0 1 DFAF COC(C[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1)OC 587399223 HEDXYJNBLSNWIC-QGZVFWFLSA-N 307.390 2.946 0 1 DFAF Cc1c(Br)cnc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc12 586907758 WOXJCMNAMKESTN-ZETCQYMHSA-N 324.178 2.838 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1ccc(F)cc1)O2 587385788 VDOVVKTXSJBOIX-KRWDZBQOSA-N 301.317 2.569 0 1 DFAF CN1CCc2cnn(C)c2[C@H]1C1(c2ccccc2)CCOCC1 963956318 WCHWPULFMIOCAV-SFHVURJKSA-N 311.429 2.698 0 1 DFAF CCNc1nc(SC)ncc1[C@H]1NCCc2ccc(O)cc21 963340824 ITFSQSQSFGMFPN-AWEZNQCLSA-N 316.430 2.571 0 1 DFAF CC[C@@H](N)c1ccc(Cl)c(C(=O)c2cc[n+]([O-])cc2)c1F 1772581272 WDIPXHCWEYNWGC-GFCCVEGCSA-N 308.740 2.753 0 1 DFAF Cc1cccc(Cn2cc(COC(=O)NCC(C)C)nn2)c1 203462210 RBKJTKNWWUNCDP-UHFFFAOYSA-N 302.378 2.517 0 3 DFAF COc1ccc(-n2sc(=O)n(C3CCCCC3)c2=O)cc1 1857633491 PYHKZYNKDXKPPS-UHFFFAOYSA-N 306.387 2.575 0 1 DFAF O=C(O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccco1 4982817 OIUUJKNSBVBZHG-RISCZKNCSA-N 303.339 2.621 0 3 DFAF Cc1ccc(-c2nnc(CC(=O)NCc3ccccc3)o2)cc1 6821076 DPGSJRIENFVWPC-UHFFFAOYSA-N 307.353 2.904 0 1 DFAF CCN(CC)CCNC(=O)c1cc2c3ccccc3nc-2c[nH]1 100914851 QVBNAVBJFRHICI-UHFFFAOYSA-N 310.401 2.739 0 1 DFAF CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1 20142561 JZOUEJWRIHJPQQ-UHFFFAOYSA-N 313.401 2.880 0 3 DFAF CC=C1[C@H]2CCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@@H]13 2356528511 XWAUFUXMRPCVKI-NLKHACGTSA-N 324.424 2.809 0 1 DFAF CCCn1cnc(NC(=O)N2CCc3c(Cl)cccc3C2)n1 20906120 NYNJMIZVTITMSN-UHFFFAOYSA-N 319.796 2.932 0 1 DFAF CC=C1CN(C)[C@H]2C[C@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 2356766088 IXIZTCDEVAKIBV-TYQQRYPHSA-N 324.424 2.562 0 1 DFAF COc1cc2c(cc1O)CCN1CCC3=CC[C@H](OC)C[C@]321 15043999 MELHWYMSUKVKFK-KSSFIOAISA-N 301.386 2.593 0 1 DFAF biogenic CN1CCCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C1=O 199261244 FIXRBWDGWZUJBD-GFCCVEGCSA-N 315.200 2.734 0 3 DFAF CC1(C)C[C@@H](C(=O)NCCCNCc2cccs2)C(C)(C)N1 40631490 HXSYDKSHGHWJKW-AWEZNQCLSA-N 323.506 2.511 0 1 DFAF Cc1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1 146708979 RWXYZHASEHQIIV-UHFFFAOYSA-N 304.353 2.676 0 1 DFAF O=C1c2cc(Cl)ccc2-n2c1nc1ccc(F)cc1c2=O 95603197 YMIRTWSSRVPVGP-UHFFFAOYSA-N 300.676 2.723 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCCCc1ccccc1 254086048 DHQYUPWRESNGBC-PPXMBBQRSA-N 307.437 2.770 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1[C@H]2COC[C@H]12 587610185 PLEXERRVHVGQCU-PUVSGCPBSA-N 324.332 2.615 0 1 DFAF COc1ccccc1CC(=O)c1nc2cc3[nH]ncc3cc2[nH]1 587929790 LDTULXLVMZLMKW-UHFFFAOYSA-N 306.325 2.873 0 1 DFAF COC(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1OC 586895575 NMIQMMQNFMNIHZ-UHFFFAOYSA-N 312.325 2.517 0 1 DFAF Nc1ccnc2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc12 587112920 ILPHRKYBOULURA-NSHDSACASA-N 321.306 2.801 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cnncc2[nH]1 586916177 KXKHWJDPVYQMNQ-YVEFUNNKSA-N 308.341 2.569 0 1 DFAF NCCOCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587244110 ANJLSCSGIVLZMP-UHFFFAOYSA-N 309.675 2.590 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c[nH]nc1C(F)(F)F)[C@@H](C2)C3=O 587420170 DVPWHYJIKPGQRV-ISVAXAHUSA-N 324.258 2.926 0 1 DFAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587583181 ULNSAYUPEFPRAI-MAUKXSAKSA-N 322.320 2.829 0 1 DFAF CNCCN1CCC(OCc2ccc(C(F)(F)F)cc2)CC1 1772606964 MTWABGJHHGHDEQ-UHFFFAOYSA-N 316.367 2.906 0 1 DFAF COc1cc(O)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1 13340163 XFJIBWUKHVUGHD-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic NS(=O)(=O)Oc1ccc2c(c1)CC[C@@H](C1CCCCC1)O2 13491357 BRXDSFPURDLNJC-AWEZNQCLSA-N 311.403 2.543 0 1 DFAF CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(OC)cc2)n1 13862369 VCKGEYRUGZTWOL-VHEBQXMUSA-N 323.352 2.752 0 1 DFAF CC(C)(C)OC(=O)N1CCC[C@@H](c2cn3cccnc3n2)C1 1857614340 CERVUBMJZFSELI-GFCCVEGCSA-N 302.378 2.844 0 1 DFAF CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cscc21 6481634 CJPUZWBNOFWOCC-UHFFFAOYSA-N 308.384 2.509 0 1 DFAF CC(=O)CCc1c(O)c2cccnc2n(-c2ccccc2)c1=O 100818156 MJANJCPQQZBFBY-UHFFFAOYSA-N 308.337 2.613 0 1 DFAF CCc1cc(O)n2nc(NCc3ccc(Cl)cc3)nc2n1 21178356 LFCOUWOMTNWSJV-UHFFFAOYSA-N 303.753 2.658 0 1 DFAF COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C 28754703 KZRMSZTYHNNUOO-UHFFFAOYSA-N 300.406 2.846 0 1 DFAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@H]2CO 2356637342 PXFBZOLANLWPMH-KYJSFNMBSA-N 324.424 2.782 0 1 DFAF Cc1ccc([S@](=O)/C=C\c2ccc3no[n+]([O-])c3c2)cc1 45253756 HXTRVGOLRZLXRO-GEPASTNRSA-N 300.339 2.548 0 1 DFAF Nc1nc(N)c2c(n1)CCN(Cc1ccc(Cl)cc1Cl)C2 144125736 MGBXYCPVTOUSPT-UHFFFAOYSA-N 324.215 2.506 0 1 DFAF OC(Nc1cccc(NC(O)=C2N=NN=N2)n1)=C1N=NN=N1 140908244 YAJMYSZWJRPWLF-UHFFFAOYSA-N 301.230 2.941 0 1 DFAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc12 586885498 BQSXCWQYWZDFDD-MGPLVRAMSA-N 310.382 2.719 0 1 DFAF CCOC(=O)c1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586906933 GEPCBPGTJHMOQF-JTQLQIEISA-N 302.330 2.549 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1cnc(N)o1)CC2=O 587472378 ICJLULXUXRYQGI-INIZCTEOSA-N 302.330 2.796 0 1 DFAF COc1cccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c12 587092970 BYKSUUAKDLILSI-ZETCQYMHSA-N 301.268 2.701 0 1 DFAF Clc1ncc2nc(C[C@H]3OCCc4ccsc43)nc-2[nH]1 587036728 KWNDCDFQPIUGMR-SECBINFHSA-N 306.778 2.876 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1nccnc1C 963634662 LESOLEBSDFOVKH-ZMZPIMSZSA-N 313.401 2.600 0 1 DFAF CNc1ccc(COC)cc1-c1cc2c(cc1CO)OCO2 1772654084 UQGNWGCQMASGDQ-UHFFFAOYSA-N 301.342 2.763 0 1 DFAF Cc1ccccc1CNc1nc2nc3c(c(O)n2n1)CCCC3 15668945 JWGHAFUOLRXMOO-UHFFFAOYSA-N 309.373 2.629 0 1 DFAF CCOC(=O)[C@H]1C[C@H](c2cc(OC)c(C)cc2OC)CN(C)C1 169318765 HPGHVUOIKNGHSU-KBPBESRZSA-N 321.417 2.611 0 1 DFAF COC(=O)c1cc(-c2cc3ccccc3o2)c(=O)n2c1CCC2 201485713 USKGMCMMLRHEGT-UHFFFAOYSA-N 309.321 2.994 0 3 DFAF COc1cc(COC(=O)c2cn[nH]c2)cc(-c2cccnc2)c1 1857548352 JWEGKKOSKAIWMV-UHFFFAOYSA-N 309.325 2.837 0 1 DFAF COc1cc([C@@H]2[C@H](C)C=C[C@@H]3[C@@H](O)CCC[C@H]32)oc(=O)c1C=O 2356425817 SSSAXSWSFJNJIO-CXQPVBBHSA-N 318.369 2.528 0 1 DFAF O=C(O)c1c(/C=C2/c3ccccc3C[C@@H]2O)ccc2c1OCO2 103562751 SLQGUUWKGRSNCG-LVOZBFFPSA-N 310.305 2.571 0 1 DFAF in-vitro NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1 197060451 NKRUDBUTVFONMV-UHFFFAOYSA-N 320.395 2.523 0 1 DFAF CCn1cc(C(=O)C(=O)Nc2ccc(OC)nc2)c2ccccc21 653793620 ACDQQFHEQVCCFD-UHFFFAOYSA-N 323.352 2.886 0 1 DFAF COc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cc1C 586924950 DAEMSXZBCKOYCK-UHFFFAOYSA-N 316.382 2.950 0 1 DFAF O=C(CCc1nc2cnc(Cl)[nH]c-2n1)Nc1cccc(F)c1 587163299 OXNNJMYZSXNUCU-UHFFFAOYSA-N 319.727 2.668 0 1 DFAF Ic1cccc2nc([C@H]3CCOC3)[nH]c12 586911321 GYSOEXFBSICXJX-ZETCQYMHSA-N 314.126 2.671 0 1 DFAF OCc1ccc(-c2nc3cnc(Br)cc3[nH]2)cc1 586895418 GHPKGZVQYHSCQH-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF C[C@@]1(c2nc3cc(F)cnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587175268 XAGHZRKGRCHFFH-INIZCTEOSA-N 315.279 2.864 0 1 DFAF CCS(=O)(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1 586887595 VDCDGBWUPOTUIQ-NSHDSACASA-N 320.414 2.973 0 1 DFAF COc1ccc2c(c1)[C@H](c1cnc(OC)cn1)N(C(C)C)CC2 962085929 CBNUOSSYNTZVKI-GOSISDBHSA-N 313.401 2.850 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1c[nH]nc1C 963609429 NHDPZFVHZXFITP-BTDLBPIBSA-N 301.390 2.533 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@H](c4cccc(Cl)c43)[C@H]12 59184147 CPDHISTXKSJSLT-SYAUCNOPSA-N 309.752 2.820 0 1 DFAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1c(F)ccc(C)c1F 61905889 LVICDDSHTGZJCH-QGZVFWFLSA-N 324.371 2.794 0 3 DFAF CC1(C)CN2C(=O)c3ccccc3[C@@](O)(c3ccc(F)cc3)C2=N1 27083495 QLQOCQMLCKPWSR-IBGZPJMESA-N 324.355 2.708 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@]23CC[C@H]1[C@@H]4C(=O)OC 2356549531 FQUATCWNCBPXHL-JBCDFXQESA-N 324.424 2.911 0 1 DFAF Cc1ccc2cccc(O)c2c1CC[C@H]1C[C@@H](O)CC(=O)O1 14711421 WPIRBMJVHYVQRJ-KGLIPLIRSA-N 300.354 2.853 0 1 DFAF biogenic O=C1CS[C@H](c2c(F)cccc2F)N1C1[C@H](F)C[C@H]1F 195213420 QRUVBRLEOHZXEJ-JRKPZEMJSA-N 305.296 2.987 0 1 DFAF O=C(O)c1ccccc1-c1ccc(CN2CC[C@H](CO)C2)cc1 299851122 YAVAZXMDAJPZNP-HNNXBMFYSA-N 311.381 2.866 0 1 DFAF O=c1[nH]c(-c2ccccc2)nc2cn(Cc3ccccc3)nc12 653766262 AYFSGYVOPNRSTR-UHFFFAOYSA-N 302.337 2.835 0 1 DFAF COc1cncc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c12 586882395 RECJPWOZPSIBCL-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccncc1)O2 587386492 JUPHHZWDVUDGHA-AIADIJKESA-N 323.396 2.908 0 1 DFAF Clc1cc(Br)cc2nc(CC3OCCO3)[nH]c12 586908367 OBISLUIJTTYNOR-UHFFFAOYSA-N 317.570 2.894 0 1 DFAF COc1ccc2c(c1OC)[C@@](C)(c1cncn1C)N(C)[C@@H](C)C2 962618968 CULIFRYXILXPJM-KPZWWZAWSA-N 315.417 2.577 0 1 DFAF Cc1ccc(OCC(=O)N(CCCO)Cc2cccs2)cc1 1772625424 OPEMWNYNZZAMOM-UHFFFAOYSA-N 319.426 2.847 0 1 DFAF Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2)n1C 13111339 XYRMLZVYRVONRR-PEZBUJJGSA-N 324.471 2.982 0 1 DFAF COC(=O)[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccccc1 169560450 DHVYNXNFGIFYMA-BLLLJJGKSA-N 310.353 2.815 0 1 DFAF CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1 4238290 VUZANGBZKCNNBK-UHFFFAOYSA-N 307.357 2.620 0 1 DFAF Cc1ccc2c(O)c(C(=O)N(C)c3ccccc3)c(=O)n(C)c2c1 100817414 QTPGAANVITYCHX-UHFFFAOYSA-N 322.364 2.829 0 1 DFAF c1ccc2nc(COc3ccc(-c4nnn[nH]4)cc3)ccc2c1 26494414 PBDSJBJWHKTMAN-UHFFFAOYSA-N 303.325 2.994 0 1 DFAF CC=C(C)C(=O)O[C@H]1c2cc(C(C)=O)ccc2O[C@H]1C(C)(C)O 2356464905 FQXIHYUDYIZZGU-JKSUJKDBSA-N 318.369 2.972 0 1 DFAF COC(=O)c1ccc(OC)c(Oc2ccc(C(=O)O)cc2)c1 2356784540 OZLLMLZOMPDONB-UHFFFAOYSA-N 302.282 2.972 0 1 DFAF COCCCC[C@]1(O)C2=NCC(C)(C)CN2c2ccccc21 34243212 AEHZWCRGPWNJNT-GOSISDBHSA-N 302.418 2.949 0 1 DFAF Cc1cnc(N(C)CCN(C)C)nc1NCc1cccc(F)c1 82202156 WYZVLIUDXFPLIS-UHFFFAOYSA-N 317.412 2.534 0 1 DFAF Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)cn1 49035972 FZOKIVAOPLLMAV-UHFFFAOYSA-N 317.348 2.817 0 1 DFAF c1cc2c(c3c1Cc1c4cc5c(cc4cc[n+]1C3)OCO5)OCO2 238781752 PRZILAXTTOGPAR-UHFFFAOYSA-N 320.324 2.537 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccnc(N)c2[nH]1 586917924 VCHIXXOQTKQUHB-SGTLLEGYSA-N 322.368 2.757 0 1 DFAF CO[C@H](C)COC1CCC(c2nc3cc(N)c(N)cc3[nH]2)CC1 587950327 BCRGMQUGFMOTNV-VOMCLLRMSA-N 318.421 2.805 0 1 DFAF Nc1ccc(-c2ccc3nc([C@H]4CC[C@@H](N)C4)[nH]c3c2)cc1N 587247017 LGNJJESEEXSZIQ-QWHCGFSZSA-N 307.401 2.989 0 1 DFAF COc1ncc(F)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587385268 BQYTWGPCWSABSY-AWEZNQCLSA-N 302.305 2.826 0 1 DFAF Cc1[nH]c2cccc(F)c2c1-n1c(=O)oc(=O)c2ccccc21 587637053 UCWLYELSJBYKFD-UHFFFAOYSA-N 310.284 2.873 0 1 DFAF COc1ccc2nc(-c3nc4cc(C(N)=O)ccc4[nH]3)sc2c1 587035244 OICFXUZICALVNU-UHFFFAOYSA-N 324.365 2.947 0 1 DFAF COc1ccc(C)cc1C(=O)CCc1nc2cc(N)c(N)cc2[nH]1 587787315 NOLOTZNMLBIQLU-UHFFFAOYSA-N 324.384 2.860 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1ncn(C)c1C)N(C)[C@H](C)C2 962642191 YRLIVVASNHNEEP-ADLMAVQZSA-N 315.417 2.712 0 1 DFAF CCCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 223310352 XWQLKCWLCYDPSI-NSHDSACASA-N 304.394 2.574 0 1 DFAF O=C(O)c1cccc(S(=O)(=O)[C@H]2CCc3ccccc3C2)c1 1772606120 NFNPNOYGNGMUCX-INIZCTEOSA-N 316.378 2.716 0 1 DFAF CCOC(=O)CCc1cnccc1-c1cccc(OC)c1O 13831373 SYJUMXSONCVVDZ-UHFFFAOYSA-N 301.342 2.959 0 1 DFAF CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1ccc(N(C)C)cc1 28463156 WWARNQCJBGNISD-UHFFFAOYSA-N 313.445 2.969 0 1 DFAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2cccc(Cl)c2)C1 61895717 UEEBPQUIAHOSPM-MRXNPFEDSA-N 308.809 2.718 0 3 DFAF COP(=O)(OC)C(O)(C(C)(C)C)P(=O)(OC)OC 29225750 QQSYWTQXIMHBPO-UHFFFAOYSA-N 304.216 2.650 0 1 DFAF COc1cc2c(cc1O)[C@@]13C[C@@H](OC)CC=C1CCN3CCC2 33833941 JKBKYSIMIARAEZ-HNAYVOBHSA-N 315.413 2.983 0 1 DFAF CNCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 73312543 OFGZXRHJGQOACI-UHFFFAOYSA-N 302.769 2.549 0 1 DFAF C[C@@H]1C[C@@H](C)CN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 34020215 IVGIWHMVIYRGBH-GHMZBOCLSA-N 323.400 2.692 0 1 DFAF CCC[C@@H](C[C@H](O)CCc1ccc(O)c(OC)c1)OC(C)=O 15256858 FKJFEUMJGJLNNK-CABCVRRESA-N 310.390 2.816 0 1 DFAF biogenic C=C(c1ccccc1OC[C@H](O)CNC(C)(C)C)n1cccn1 33886621 JXPMOHORRCTRTH-OAHLLOKOSA-N 315.417 2.530 0 1 DFAF CCC/C(=C/c1ccccc1OC[C@@H](O)CNC(C)C)CO 40466727 BHKMQOUEAZCGNV-MJSCBBHESA-N 307.434 2.600 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(c3ccccn3)CC1)O2 587395867 OZENCYCMQVVXTM-UHFFFAOYSA-N 323.396 2.977 0 1 DFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(F)c2[nH]1 587232424 XAFWWSVLOHYSKA-NEPJUHHUSA-N 319.380 2.738 0 1 DFAF Cc1nc(C2CC2)sc1-c1ccc2c(O)nc(O)nc2n1 587564399 RKHSYPOGUIBDNZ-UHFFFAOYSA-N 300.343 2.745 0 1 DFAF NC(=O)c1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587114991 CIGAXXRRAOXSQK-UHFFFAOYSA-N 306.247 2.743 0 1 DFAF O=C(O)/C=C/C=C/c1nc2c(Br)ncc(F)c2[nH]1 587967278 GCTQSTUCIDMCPP-ZPUQHVIOSA-N 312.098 2.514 0 1 DFAF COc1ccc(CCCc2nc3ccnc(N)c3[nH]2)cc1OC 587924700 BLLGIJMJLLXHGA-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncncc3[nH]2)s1 587022853 ALRCVJIRTQFVHH-UHFFFAOYSA-N 318.362 2.823 0 1 DFAF COC(=O)[C@@H](c1ccccc1Br)[C@H]1CCCCN1 13747252 NPUDIGHTZPVFBJ-OLZOCXBDSA-N 312.207 2.848 0 1 DFAF O=Cc1ccc(O[C@@H]2C=C[C@H](c3ccccc3)O[C@@H]2CO)cc1 169299764 PCWIBNQXCAFCDB-GUDVDZBRSA-N 310.349 2.935 0 1 DFAF COc1ccnc2c1C(=O)[C@H]1N=CC=C(c3ccccc3)[C@@H]1C2=O 1857617657 YPKMYAMUVWXBPQ-HOCLYGCPSA-N 318.332 2.622 0 1 DFAF COC(=O)/C=C(\C)Cc1cccc(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)c1 103191053 CSAWTXFZCCPLBA-NNFISCJFSA-N 318.413 2.675 0 1 DFAF CC1=C(C(=O)Oc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1 103195286 VZZPTOROUKKXPI-MRXNPFEDSA-N 308.337 2.920 0 1 DFAF Fc1cccc(Br)c1N(CC1CC1)C1=NCCN1 28228638 FPKLYRAAONTDLC-UHFFFAOYSA-N 312.186 2.764 0 1 DFAF CCN1C[C@@H](C)OC(=O)[C@H]1CC(=O)Nc1ccc(C(C)C)cc1 117790129 DTWPPXHGGMVPSD-CZUORRHYSA-N 318.417 2.774 0 1 DFAF Cc1nnc2n1-c1ccc(Cl)cc1C(N1CCCCC1)=NC2 27982136 HUTQIDNEQOUSCH-UHFFFAOYSA-N 315.808 2.975 0 1 DFAF COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1=C2)OCO4 2356859448 SURRJNNTNGMDIG-UHFFFAOYSA-N 323.348 2.999 0 1 DFAF Cc1cnc2c(NCCN)nc3cc(-c4ccoc4)sc3n12 28950709 VKGBHSPPHIPQGF-UHFFFAOYSA-N 313.386 2.883 0 1 DFAF CN(C)CC[C@@H](c1ccc(Cl)cc1Cl)n1ncnn1 64373388 JMBJNUMCYBIEOT-LBPRGKRZSA-N 300.193 2.521 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@@H](OC)CC=C1CCN3CC2 6017804 FAVQBNOCBRPIRV-KSSFIOAISA-N 301.386 2.593 0 1 DFAF biogenic C/C=C1\CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 256358191 AGZMFTKKLPHOMT-YLFUORPCSA-N 322.408 2.831 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc2c(c1)cc(O)n2C 587557541 JZKCMNXDOJIUCK-UHFFFAOYSA-N 322.324 2.609 0 1 DFAF c1cn2c(Cc3nc4cc5c(cc4[nH]3)OCCO5)csc2n1 587040743 PIJNVDSZAQTWQL-UHFFFAOYSA-N 312.354 2.634 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc(O)cc3[nH]2)c1Br 586979718 IQXSDJSGRJPEDA-UHFFFAOYSA-N 323.150 2.820 0 1 DFAF CNC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587387588 QGFHVTOIZPLMLP-MRXNPFEDSA-N 310.353 2.643 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H](O)C2)N1 587826406 APYVTCRCOUKWPZ-PWZJLYFZSA-N 314.198 2.863 0 1 DFAF Cc1nc(C)c(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)s1 587012096 NYDRPMUYPTZIGG-UHFFFAOYSA-N 313.308 2.987 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3cncc(C(F)(F)F)c3)nc12 587115001 CQWHMMWSDXDJTL-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587221811 ISKQTNXJLXGNQM-NSHDSACASA-N 310.254 2.823 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1ccccc1C=O)NCC2 962932525 QLLXSDJHZVASAD-FQEVSTJZSA-N 322.408 2.610 0 1 DFAF COc1ccc2[nH]cc3c(=O)n(-c4ccccc4OC)nc-3c2c1 1772607278 KPJSQQUINXEBQK-UHFFFAOYSA-N 321.336 2.836 0 1 DFAF COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c2ccccc2)cc1 7991947 AWPLKIUDKGJCAF-SDAPEMDUSA-N 312.365 2.916 0 1 DFAF CN(C)CCN1C(=O)CS[C@@H]1C12CC3CC(CC(C3)C1)C2 28713220 XSYDWWJYKHOJOB-QUZGTJOHSA-N 308.491 2.666 0 1 DFAF CCOC(=O)[C@H]1CCCN(C(=O)c2cc(F)ccc2C)CC1 61905532 BUMIKFAYRUHOAX-ZDUSSCGKSA-N 307.365 2.940 0 3 DFAF CC1=C[C@@H](O/C=C2\C(=O)O[C@H]3C4=C(CCC[C@@H]4C)C[C@@H]23)OC1=O 85888312 KHSREFIWULNDAB-LNVGTPMHSA-N 316.353 2.778 0 1 DFAF in-man O=C1c2ccccc2O[C@H]2c3[nH]c4ccc(O)cc4c3CCN12 220243737 GAFLOHSEBBJDEQ-SFHVURJKSA-N 306.321 2.963 0 1 DFAF CC1=C(C(=O)Oc2ccccc2)[C@H](c2cccc(O)c2)NC(=O)N1 40575544 COSNSGMHBODENM-INIZCTEOSA-N 324.336 2.626 0 1 DFAF COc1ccccc1CN(C)Cc1ccnc([C@@H]2CCCO2)n1 257337675 YTXATGHNRMJUPP-KRWDZBQOSA-N 313.401 2.969 0 1 DFAF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 299815195 DOMMRWACTLYMQL-YTGMWSOZSA-N 319.445 2.918 0 1 DFAF CC(C)C(=O)c1c(C(F)(F)F)[n+](=O)c2ccccc2n1O 377836328 PRNIEHBOQIYRIK-UHFFFAOYSA-N 301.244 2.651 0 1 DFAF Cc1c(F)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1F 587132680 IYGNZBDRVFWWDN-UHFFFAOYSA-N 312.283 2.792 0 1 DFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2c(O)nc(S)nc2[nH]1 587196127 RGCZGBFLYMNIBW-MRVPVSSYSA-N 315.402 2.565 0 1 DFAF Cc1cccc2c3c([nH]c12)-c1nc2nc(O)nc(O)c2cc1C3 587554184 FGEJGMRAFDNNKM-UHFFFAOYSA-N 304.309 2.797 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3nc(OC)ccc3[nH]2)cc1 587787388 VEHLDDMNNFBBQG-STQMWFEESA-N 323.352 2.910 0 1 DFAF COC(=O)c1ccnc2[nH]c(COC/C=C\c3ccccc3)nc12 587780840 JWYWEBCHOLXHPL-YVMONPNESA-N 323.352 2.975 0 1 DFAF CCc1cc(OCc2nc3c(N)ncnc3[nH]2)ccc1Cl 587052988 XDBYXQWFBWDGRM-UHFFFAOYSA-N 303.753 2.730 0 1 DFAF COCCCC=C(NOCCN)c1ccc(C(F)(F)F)cc1 1857614619 ULLDORSXPWEBFG-UHFFFAOYSA-N 318.339 2.953 0 1 DFAF CNCCN1CCC(OCc2cccc(C(F)(F)F)c2)CC1 1772620806 AAFISRHSQOGOSG-UHFFFAOYSA-N 316.367 2.906 0 1 DFAF COCCN1CCC(CN(Cc2ccncc2)C2CCC2)CC1 12436371 XYIHHLJKQXUUBH-UHFFFAOYSA-N 317.477 2.795 0 1 DFAF O=c1[nH]c2cc(Cl)ccc2c(O)c(-c2cccs2)c1=O 26835863 SFVNCVNQYZSJLT-UHFFFAOYSA-N 305.742 2.976 0 1 DFAF COc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@@H](O)[C@H]4O)cc1 100830054 UBACNSNNFBHJLG-ZCNNSNEGSA-N 322.360 2.957 0 1 DFAF endogenous,in-man CC(C)(C)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 28863950 FYCNVEYUQQYGBN-YJNKXOJESA-N 317.385 2.801 0 1 DFAF CC(C)(C)c1cc(C(=O)NC[C@H]2CCCN3CCCC[C@H]23)[nH]n1 2356583768 GNDWNUOYNUIWFE-UKRRQHHQSA-N 318.465 2.702 0 1 DFAF COc1c(C)c(OCC=C(C)C)cc2c1COCCNC2=O 900088 AZQSCCFUFHJMQW-UHFFFAOYSA-N 305.374 2.609 0 1 DFAF biogenic CC(C)c1nc2c(NCC3CC3)ncnc2n1C[C@H]1CCCO1 82185189 QACBNAAWMDCUCT-CYBMUJFWSA-N 315.421 2.951 0 1 DFAF CC1=C[C@@H]2C[C@H](C)C[C@@H](C)[C@@H]2[C@](C)(C(=O)CCO)[C@@H]1C(=O)O 195765293 SFTQDPVLDKOILY-ZKQMQRTISA-N 308.418 2.903 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](CC(=O)O)[C@H]1C)O2 587406009 CHNUGWUNJOXFNJ-RLFDGXBXSA-N 303.358 2.802 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)c2c(C)cccc21 587402087 XRMDKDPGKDJXSR-IBGZPJMESA-N 322.364 2.723 0 1 DFAF COCCN1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512802 FMNZUJCKJWGDTA-IBGZPJMESA-N 315.413 2.622 0 1 DFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1CCO 587865975 RKNZZAWUOSKZRN-UHFFFAOYSA-N 300.280 2.960 0 1 DFAF COC(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587090177 NBBNIDIGYZSGNT-UHFFFAOYSA-N 303.268 2.885 0 1 DFAF Nc1cccc(C(=O)O)c1-c1nc2cc(F)c(F)c(F)c2[nH]1 587248267 KPURTAYXJGHSEP-UHFFFAOYSA-N 307.231 2.928 0 1 DFAF Cc1ccc([C@]2(C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587407774 KWLILWRBFKVUSZ-SFHVURJKSA-N 311.337 2.831 0 1 DFAF Oc1nccc2nc(C(F)(Br)Br)[nH]c12 587086993 KUPMAPULNKGXQH-UHFFFAOYSA-N 324.935 2.533 0 1 DFAF C[C@@H]1C[C@H]1C(=O)c1c(CO)oc2cc(Br)cnc12 587276659 PUYAHCRYLXNSIR-HTRCEHHLSA-N 310.147 2.921 0 1 DFAF Cn1c(-n2ncc3ccc(Cl)cc3c2=O)nc2ccccc21 587652733 GWODRLZCCMOMAE-UHFFFAOYSA-N 310.744 2.926 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCO)N1 587825853 ITXGQYIIJXJADH-AMIZOPFISA-N 302.187 2.720 0 1 DFAF CCOC(=O)CCCCCNC(=O)N1Cc2ccccc2C1 167471517 SRDNMIYUHCQQPA-UHFFFAOYSA-N 304.390 2.835 0 1 DFAF COc1cc2c(cc1OC)[C@@](C)(c1cncnc1)N(C)[C@H](C)C2 962634818 LWYBLVVYRWCUJD-KZULUSFZSA-N 313.401 2.634 0 1 DFAF CC1=C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c34)C[C@H]2N(C)C1 13826384 WVHAVSKWBMUUKJ-MEELVIRWSA-N 300.427 2.805 0 1 DFAF COC(=O)c1ccc(/C=C/S(=O)(=O)c2ccccc2)cc1 1622545 SEBVLNSOLFYBST-VAWYXSNFSA-N 302.351 2.918 0 1 DFAF O=C(c1ccccc1)N1CCC[C@H](c2cn3cccnc3n2)C1 1857595174 FKGXERUHEQMSPS-HNNXBMFYSA-N 306.369 2.749 0 1 DFAF Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C2CC2)s1 1638775 SIYPCNYJTHBCDE-UHFFFAOYSA-N 302.334 2.562 0 1 DFAF CN(C)C(=O)Oc1cccc([C@H](O)CNc2ccccc2)c1 1911578497 GYWOOPZVNFQDNU-MRXNPFEDSA-N 300.358 2.893 0 1 DFAF COc1ccc(Cl)cc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100861576 URRSLVJQSFUFPU-STQMWFEESA-N 308.809 2.704 0 1 DFAF Cc1cc2n[nH]c(=O)n2c2cc(-c3ccccc3CO)ccc12 58592651 JLSGSESEQCTASV-UHFFFAOYSA-N 305.337 2.644 0 1 DFAF COC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C 28122466 DWVFNSMCXULVNR-UHFFFAOYSA-N 312.329 2.582 0 1 DFAF c1c2c(cc3c1OCO3)[C@H]1Cc3cc4c(cc3[C@@H](C2)N1)OCO4 13907296 QFWIRSVIYQGEPI-ZIAGYGMSSA-N 309.321 2.628 0 1 DFAF biogenic O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(F)cc1 35000888 VIILSDIQZZYZGM-UHFFFAOYSA-N 318.329 2.880 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)[C@H]1CCC(=O)O2 40547975 YHIZTGNLTDPUHG-WQYQOCBZSA-N 322.445 2.656 0 1 DFAF COc1cc(OC)c2c(=O)c(-c3ccc(O)cc3O)coc2c1 14759002 SKVDVYIZINFQQM-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic Cc1onc(-c2ccccn2)c1COc1ccc(C(=O)O)cn1 141365075 LCYPSUBRHKMZEF-UHFFFAOYSA-N 311.297 2.717 0 1 DFAF NC(=O)c1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1 587060388 LDCCLOJNAWJQSU-UHFFFAOYSA-N 314.732 2.568 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCO1 587871350 FXAFGKMTFNLQMI-CQSZACIVSA-N 304.321 2.907 0 1 DFAF CN(C)CCOc1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895524 LGQFXORXMVQFKF-UHFFFAOYSA-N 311.385 2.663 0 1 DFAF N[C@]1(c2nc3cccc(C(=O)O)c3[nH]2)C[C@H]1c1ccccc1F 587154625 FEUJHUFNJNMFRQ-APPDUMDISA-N 311.316 2.742 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1CCO)[C@@H](C2)C3=O 587451670 QWOSPINEKHIZMG-XAYKYTGQSA-N 302.370 2.754 0 1 DFAF O=C(O)c1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1F 586903858 QPWZPNNDSKFSDS-BONVTDFDSA-N 312.300 2.969 0 1 DFAF COc1ccccc1S(=O)(=O)/C=C/c1cccnc1OC 205696320 ORMQAZLPGGUAST-PKNBQFBNSA-N 305.355 2.543 0 1 DFAF CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2ccccc12 13652161 VGMMWZWEERBTOC-UHFFFAOYSA-N 318.384 2.912 0 1 DFAF COc1cc([C@H]2C=CC[C@@H]3COC(=O)[C@H]32)cc(OC)c1OC 169347726 KVNSVNHKVYSNRB-IXPVHAAZSA-N 304.342 2.545 0 1 DFAF C[C@H]1C[C@H]1C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 108326950 WKNTVUYLRMTBRX-LKEWCRSYSA-N 317.172 2.915 0 1 DFAF C[C@@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O 28711468 JFADNUHMEURSIM-GFCCVEGCSA-N 318.804 2.882 0 1 DFAF in-vivo C[C@H](C(=O)N(C)C[C@@H]1CCCN2CCCC[C@@H]12)n1cccc1 2356760898 SMWTTYQTRTXJNP-IKGGRYGDSA-N 303.450 2.772 0 1 DFAF O=S(=O)(O)CCCN1c2ccccc2C=C2C=CC=C[C@H]21 2356850975 QCQHIVFBBCRSTD-OAHLLOKOSA-N 303.383 2.663 0 1 DFAF O=C(N[C@H]1CCNC1)c1ccccc1-c1nc(Cl)cs1 49045496 FZIPWPAXUITAHC-VIFPVBQESA-N 307.806 2.555 0 1 DFAF CCN(CC)CC(=O)NCc1cc(-c2c(C)cccc2C)no1 95557565 SXFPHHPKKARDAH-UHFFFAOYSA-N 315.417 2.916 0 1 DFAF CN1C(N)=NC(=O)/C1=C/c1ccc(-c2cnc3ccccc3c2)o1 95755622 OFUOWVPJTPXXPN-DHDCSXOGSA-N 318.336 2.622 0 1 DFAF O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1 653895784 RZJWWNGMYMUPLH-ZCNNSNEGSA-N 314.473 2.886 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCc4n[nH]c(C)c41)[C@@H](C2)C3=O 587437887 AXLLDQLKZDCCJR-SGTLLEGYSA-N 310.353 2.706 0 1 DFAF COC(=O)c1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2n1 587196266 RPJWXVHNLKIYOH-NSHDSACASA-N 324.384 2.962 0 1 DFAF COC(=O)c1ccc2nc(CCc3scnc3C)[nH]c2c1 587027317 BIJCMPGEQSRGOS-UHFFFAOYSA-N 301.371 2.900 0 1 DFAF COC(=O)c1cc(C(=O)c2coc3ccc(Cl)cc23)nn1C 587278483 OKJLFNXPPOYOFK-UHFFFAOYSA-N 318.716 2.837 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCCC1OCCO1)O2 587413595 SINLXWPNOAFDDR-GFCCVEGCSA-N 305.374 2.844 0 1 DFAF CC(C)(O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611776 UBOIRPMCAMRJDJ-RDTXWAMCSA-N 314.337 2.883 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CO)[C@@H]2O 13681686 MWYASXMURYJSCR-IEQBIMPXSA-N 302.414 2.828 0 1 DFAF in-vivo O=C1NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]2C[C@H]12 168854368 ZESFDYAOVCZMFJ-STQMWFEESA-N 303.321 2.965 0 1 DFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)C=C1 2356410874 DEXMUHWUAXCBRB-ONSCTEFMSA-N 318.457 2.976 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=O)NC2=O 6482544 IECROBYLYFHSPC-NRNRTASOSA-N 317.429 2.563 0 1 DFAF O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 29127216 RPKQGAUIYCEYFA-IWDIQUIJSA-N 312.152 2.660 0 1 DFAF N=c1c2cc(-c3ccccc3)n(-c3ccccc3)c2ncn1N 102249078 BZASQJMMRZTJKE-UHFFFAOYSA-N 301.353 2.687 0 1 DFAF CC1=C(C(=O)NC2CCCCC2)[C@H](c2ccccc2)NC(=O)N1 103195291 PANXSNHKMXQEAO-INIZCTEOSA-N 313.401 2.763 0 1 DFAF Cc1cc(C)cc(Cn2cc(Nc3ccccc3)c(=O)[nH]c2=O)c1 64560282 FRSAXDMITPUMKD-UHFFFAOYSA-N 321.380 2.945 0 1 DFAF C[C@@H](N)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2 27322298 GYLIDNLGZYERLI-CYBMUJFWSA-N 317.396 2.508 0 1 DFAF C[C@@H]1C[C@](C)(O)Cc2ccc(CO)c(C=CC=CC(=O)O)c21 2356711413 YCMUDCYIDCEIAJ-XIKOKIGWSA-N 302.370 2.634 0 1 DFAF NC(=O)c1coc(/C=C\CCCCCCCCC(=O)O)cc1=O 210786158 CFCNZKAZHHLTLD-CLFYSBASSA-N 321.373 2.957 0 1 DFAF CCOc1ccccc1[C@@H](C(=O)O)N(C)CC1CCOCC1 95358830 FZDBBGBDJPXUKN-INIZCTEOSA-N 307.390 2.569 0 1 DFAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(Cl)ncnc2[nH]1 587162389 BRTYPVUTWQCBPQ-NSHDSACASA-N 305.744 2.796 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C(F)F)nn(C)c1O)O2 587381652 HOZGULCLUUONNO-JTQLQIEISA-N 323.299 2.660 0 1 DFAF NC(=O)c1cccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587059849 ZYSMPSHVSDPTAS-LBPRGKRZSA-N 314.776 2.558 0 1 DFAF C[C@@]1(c2cnc[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590248 SAPCDKYTASJQPZ-QAPCUYQASA-N 322.320 2.992 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1cn4c(n1)CCCC4)[C@@H](C2)C3=O 587437359 YROHXBKIDHNVTN-ORAYPTAESA-N 324.380 2.891 0 1 DFAF COc1c(F)ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1N 587132451 BJEGHMTXGWGEIB-UHFFFAOYSA-N 301.277 2.658 0 1 DFAF CCOC(=O)CCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444107 YFUYOGIILIMZQQ-ACJLOTCBSA-N 318.369 2.935 0 1 DFAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cccc(C(N)=O)c3[nH]2)cc1 586884899 BHGPCVNPURPRRO-BZNIZROVSA-N 309.369 2.807 0 1 DFAF FC(F)(F)c1nccc(Nc2ccc([C@@H]3CNCCO3)cc2)n1 149926703 JHEOKTVWUCMBJX-LBPRGKRZSA-N 324.306 2.900 0 1 DFAF COc1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)cc2N)c1 1772630022 YQZUYMIRRIDTAO-UHFFFAOYSA-N 322.368 2.598 0 1 DFAF Cc1cccc2c(C3=NC[C@]4(CN5CCC4CC5)O3)cn(C)c12 13451814 RRKUMVTXGWOHMC-LJQANCHMSA-N 309.413 2.728 0 1 DFAF O=C1COc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc21 15363376 LCTLFWYKQDZXBM-UHFFFAOYSA-N 324.741 2.683 0 1 DFAF Nc1nc(N)c2c(Cl)c([S@](=O)c3ccccc3)ccc2n1 169315041 QLMGXBQWLVJJGO-OAQYLSRUSA-N 318.789 2.614 0 1 DFAF O=C1NN=C(c2ccc3nc(Cc4ccccc4)oc3c2)[C@@H]2C[C@H]12 168858940 WFMKMTAILLRWFK-KGLIPLIRSA-N 317.348 2.889 0 1 DFAF CN(C)c1ccc(CC(=O)N=c2ccn(-c3ccccc3)[nH]2)cc1 1857640721 RAOKFKHTIMOJKW-UHFFFAOYSA-N 320.396 2.541 0 1 DFAF O=C(NCC[18F])c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O 101927471 FQCVKMJBEWJMHR-LRFGSCOBSA-N 323.358 2.818 0 1 DFAF C=C1C=C(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2N1 103118947 BRPCGRALTFUXMR-UHFFFAOYSA-N 316.311 2.858 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@H]12 61946607 ZUUSQEHYADUJAR-MZQFQAKHSA-N 307.478 2.688 0 3 DFAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)CSc1ccccc1 61907523 XNVAHYGWLXANMK-QGZVFWFLSA-N 320.458 2.686 0 3 DFAF [O-][n+]1ccccc1C1CCN(Cc2nc3ccccc3[nH]2)CC1 35075437 ZVQFIPZZZFFFAW-UHFFFAOYSA-N 308.385 2.576 0 1 DFAF O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1CC1CC1)[C@@H]23 72112978 CSJWCQSFEUBZCF-FAJBIJEISA-N 320.477 2.826 0 1 DFAF CN1C(=O)N(c2cnc(C#Cc3ccc(F)cc3)cn2)CC1(C)C 144367468 ZVNMPXDBWXKMNV-UHFFFAOYSA-N 324.359 2.666 0 1 DFAF CC1(C)[C@H]2CC[C@]34CC[C@H](C[C@H]3[C@]2(C)CC[C@H]1O)[C@@H](O)C4=O 95910601 QSZGCWBXURYWIN-MBSGVECBSA-N 306.446 2.930 0 1 DFAF biogenic,in-vitro Cc1nc(CC(=O)n2ncc3ccc(Cl)cc3c2=O)cs1 587654559 UKJAZADMONHPME-UHFFFAOYSA-N 319.773 2.698 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cc4c(cc3[nH]2)OCO4)c1 587242179 IIMZSNKKDIRWJL-UHFFFAOYSA-N 309.325 2.841 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(=O)O)(c1ccccc1)O2 587409443 ULPQZABYUSRUSY-SFHVURJKSA-N 311.337 2.913 0 1 DFAF Cc1cc(Br)c(-c2nc3c(O)ncnc3[nH]2)cc1F 587138083 VONDCLDKSWLQBM-UHFFFAOYSA-N 323.125 2.936 0 1 DFAF Cn1nccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582354 ORUMPEPLQWWMBZ-QAPCUYQASA-N 322.320 2.829 0 1 DFAF COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C3CC3)CC1)CCC2 13488643 JLZABXYKBSYAFM-SFHVURJKSA-N 314.429 2.627 0 1 DFAF NC(=S)c1cccc(-c2cn(CCO)c3cc(N)ccc23)c1 1857584061 QZXUJQUDIUMMBC-UHFFFAOYSA-N 311.410 2.517 0 1 DFAF Cn1c(=O)cc(SCC(=O)N2CCCCC2)c2ccccc21 429706 SNEIVCOPPXTIIJ-UHFFFAOYSA-N 316.426 2.643 0 1 DFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)NCc1ccccc1Cl 3222045 ARWGOBZZNZFYHQ-DYEKYZERSA-N 319.788 2.712 0 1 DFAF CN(C)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1 4239449 DTAYIWANSJBPDS-UHFFFAOYSA-N 308.389 2.587 0 1 DFAF O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1Cc1ccccc1 28708750 VPVIOVFIRDELQL-KRWDZBQOSA-N 309.365 2.853 0 1 DFAF CN1C(=O)c2ccccc2[C@H](CC(=O)c2ccc(F)cc2)C1=O 29342676 CMTZKBGGUDQUGR-HNNXBMFYSA-N 311.312 2.795 0 1 DFAF COc1cc(C=CCOC(=O)c2ccc(O)cc2)ccc1O 2356471636 TWLNYYJLBFJFPS-UHFFFAOYSA-N 300.310 2.977 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356491616 NJFDVXNNCYQDEC-OHPFCMHNSA-N 308.462 2.722 0 1 DFAF CCOC(=O)c1ccc(OC(=O)P(=O)(OC)OC)cc1 26648816 SBMTTXOCKLSCDZ-UHFFFAOYSA-N 302.219 2.848 0 1 DFAF NC(=O)c1ccsc1NC(=O)Cc1coc2ccccc12 71316903 AHRGTMBUCPEHGY-UHFFFAOYSA-N 300.339 2.774 0 1 DFAF CC1(C)C[C@H](C(=O)NCCCNCc2cccs2)C(C)(C)N1 40631488 HXSYDKSHGHWJKW-CQSZACIVSA-N 323.506 2.511 0 1 DFAF Cc1cccc(C)c1NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1 40847101 FUGOUXNOEAVPOM-SFHVURJKSA-N 323.440 2.716 0 1 DFAF O=C1NC(NCC2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12 40975798 DKUVSRWULTVZNC-DHDCSXOGSA-N 323.400 2.560 0 1 DFAF CO[C@@]12CC3=CCC[C@H](C)[C@@]3(C)[C@H](OC(C)=O)C1=C(C)C(=O)O2 238787837 OFZOWDOMRNLIBU-QMHBMSAFSA-N 320.385 2.900 0 1 DFAF O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1 95580884 PKHSKYFMULMNOC-UHFFFAOYSA-N 312.354 2.696 0 1 DFAF in-vitro CO[C@]12C[C@@H]3[C@H](OC(C)=O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2 257400856 CWJWCSSMECXYLO-COXXOUFSSA-N 322.401 2.980 0 1 DFAF biogenic COC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598345 XNIJLWXSKYNHJB-WMLDXEAASA-N 300.310 2.759 0 1 DFAF CC(C)[C@H](c1nc2cncnc2[nH]1)N(C)C(=O)OC(C)(C)C 587197546 GQXLLZGLZZJTMN-LLVKDONJSA-N 305.382 2.917 0 1 DFAF CC(C)(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587956113 UQAOYZJKBTZLOW-UHFFFAOYSA-N 312.272 2.928 0 1 DFAF N[C@H](c1nc2cc3c(cc2[nH]1)OCO3)c1ccc(F)cc1F 587151524 RPFYMMSXRRFTEG-AWEZNQCLSA-N 303.268 2.618 0 1 DFAF O=[S@@](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)CC1CC1 586960670 XKKKOBFZCYCIAY-HXUWFJFHSA-N 306.284 2.778 0 1 DFAF COc1cc(O)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587440124 AKFMGNMELDCYBF-RDTXWAMCSA-N 312.321 2.898 0 1 DFAF COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1 11536246 LQOCXPOKEPYGTJ-IBGZPJMESA-N 323.396 2.754 0 1 DFAF in-vivo O=c1[nH]nc(Nc2ccccc2)c2nnn(C3CCCCC3)c12 17261334 HRLZIHDDSMLPGE-UHFFFAOYSA-N 310.361 2.763 0 1 DFAF Cc1cc2cc(OCCOCCO)cc3oc(C)cc(n1)c23 169350132 ZETZLGLMUDHFMU-UHFFFAOYSA-N 301.342 2.986 0 1 DFAF O=C(OCc1ccccc1)N1C[C@@H](Cc2ccccc2)[C@@H](O)O1 1857577228 NZUSKRRKHSRGRZ-SJORKVTESA-N 313.353 2.748 0 1 DFAF O=c1cc(Cc2cccc(-c3cccc(F)c3)c2)nc(O)n1O 1857774994 XLPCQRYVIDZCMZ-UHFFFAOYSA-N 312.300 2.583 0 1 DFAF CCOC(=O)c1cc2c(s1)[C@@H]1C=CC=C[C@H]1N(CC)C2=O 2493946 NWTVOXLDRFISSD-ZYHUDNBSSA-N 303.383 2.979 0 1 DFAF Cc1ccc(C/N=c2/c(-c3ccc(Cl)cc3)c(O)c2=O)o1 103536463 PPEOAABOCPZCHS-JXAWBTAJSA-N 301.729 2.951 0 1 DFAF CCN(CC)CCn1cnc2c3c(OC)cccc3nc-2c1O 8670376 REEICHCBJVZVSI-UHFFFAOYSA-N 314.389 2.592 0 1 DFAF CCOc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101546092 RXPRTPLKUKKLMV-FIXIBIHLSA-N 301.342 2.547 0 1 DFAF Cc1cccc2nc(CCc3nc(-c4cccnc4)cn3C)nn12 117852936 MNAYWPVCDIDIMC-UHFFFAOYSA-N 318.384 2.618 0 1 DFAF COc1cc2ncnc(NC(=O)c3ccccc3)c2cc1OC 26648077 DKAOJIWKHOWFGP-UHFFFAOYSA-N 309.325 2.899 0 1 DFAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3[C@@H](C(=O)O)[C@@H]12 2356701138 VLAWJXSKQNTJIT-KFZJALRRSA-N 304.342 2.723 0 1 DFAF COC[C@@]1(O)[C@@H](CO)[C@H]2C[C@H]3CCC4(CCCC4)[C@@]2(C)[C@]31C 2356769442 FLAISZZHUJJTFV-FTGINLBMSA-N 308.462 2.989 0 1 DFAF FC(F)(F)c1cc(Nc2ccc([C@@H]3CNCCO3)cc2)ncn1 149998874 JEHYPKCRWDQPBT-LBPRGKRZSA-N 324.306 2.900 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1COC(C)(C)O1)CC2=O 587481483 CEKJQZHTUGFKJY-HUUCEWRRSA-N 306.358 2.830 0 1 DFAF COc1cc(C)ccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587925290 LFWUQDLNOPHSAB-UHFFFAOYSA-N 306.329 2.523 0 1 DFAF CC(=O)N[C@@H](Cc1nc2ccc(C)nc2[nH]1)c1ccc(C)cc1 587216543 FCCZLSSRCQJLNZ-INIZCTEOSA-N 308.385 2.995 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccn4ccnc4c1)[C@@H](C2)C3=O 587436108 LVLRYSZHRPHAKB-SCLBCKFNSA-N 306.321 2.832 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@H](c3ccccc3C=O)c3cccc1c32 963028237 LTUFILPBRAWTLJ-DJJJIMSYSA-N 306.365 2.642 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1coc(C)n1 963611214 QMBIRCRIUMDMKW-DYZYQPBXSA-N 302.374 2.798 0 1 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 5824311 ASGRTYKWASRDOG-PASDCYSWSA-N 324.332 2.708 0 1 DFAF CCCN1CCC(=O)N(CCSc2ccc(OC)cc2)CC1 13661742 IYMAOPHPEXXSCB-UHFFFAOYSA-N 322.474 2.732 0 3 DFAF Oc1cc2c(c3c1C[C@@H]1CCCO[C@@H]1O3)C[C@@H]1CCCO[C@H]1O2 1857632228 YSKOMGGEYXAFDM-JLMKVHRTSA-N 318.369 2.767 0 1 DFAF COc1c(C)c2c(c(O)c1CC=C(C)C=CC(=O)O)C(=O)OC2 2356389660 CDBFUCVJNKRICB-UHFFFAOYSA-N 318.325 2.509 0 1 DFAF NC(=O)C1CCN(c2ncc(-c3cccc(F)c3)s2)CC1 66156723 JJRYOSRUJQWEBM-UHFFFAOYSA-N 305.378 2.651 0 1 DFAF CC[C@H]1Cc2c(C)nc3ncnn3c2N1Cc1ccccc1F 28022488 ACNNHKGYJMCFSS-ZDUSSCGKSA-N 311.364 2.913 0 1 DFAF CN(C)C(=O)Oc1ccc([C@@H](O)CNC2CCCCC2)cc1 1911577204 LWKLYVICZGZBDR-INIZCTEOSA-N 306.406 2.703 0 1 DFAF COC(=O)c1cncc([C@@H]2CNCCc3c2[nH]c2ccccc32)c1 14612593 PLYVTBWVFRXKTQ-INIZCTEOSA-N 321.380 2.627 0 1 DFAF biogenic C[C@]1(O)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)CO 49601512 NICDFCNOCPZHTJ-HTPGJIGFSA-N 308.462 2.867 0 1 DFAF in-man C[C@@H]1CCCCN1c1nc(N2CCOCC2)c2ccccc2n1 41148938 VEUYUACXCKGLLJ-CQSZACIVSA-N 312.417 2.845 0 1 DFAF CN1C(=O)N(c2ccc(C#Cc3ccccc3)nn2)[C@@H]2CCC[C@@H]21 145060405 ORKQFLKMWFFOCP-DLBZAZTESA-N 318.380 2.669 0 1 DFAF COc1ccccc1-n1cc2nc(-c3ccc(C)o3)nc(N)c2n1 653850178 OUNKKFPKILWORV-UHFFFAOYSA-N 321.340 2.975 0 1 DFAF C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@@H]([C@@H]1Sc1ccccc1)[C@@]23O 653878737 AZGOWFQBLAJEJO-ZLVOJWICSA-N 304.411 2.870 0 1 DFAF CCc1nc2ccccn2c1NCCc1ccc(NC(=N)N)cc1 653793288 QWTQUFQRUHMYIM-UHFFFAOYSA-N 322.416 2.857 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncc[nH]1 587587080 FLZJADUMUVSJQH-CZUORRHYSA-N 308.293 2.818 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cncnc2[nH]1 586915317 CPRMYIQFYZYGDN-YVEFUNNKSA-N 308.341 2.569 0 1 DFAF Cc1cnc2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc2c1 587035394 SWIBKMNHEJTHCQ-UHFFFAOYSA-N 312.398 2.747 0 1 DFAF COc1ccc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2n1 587234558 PGYAZJCIRKAALA-UHFFFAOYSA-N 302.378 2.508 0 1 DFAF Clc1nccc(-c2nc3cncnc3[nH]2)c1Br 586978926 CRNQTJYHEDOZMS-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF CN(C)c1ncccc1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587195607 KBDKIHKOIQARHD-UHFFFAOYSA-N 307.357 2.576 0 1 DFAF COc1ccc(C)cc1C(=O)CCc1nc2ccnc(N)c2[nH]1 587788140 XJDQZWNCBNXQDI-UHFFFAOYSA-N 310.357 2.673 0 1 DFAF COC(=O)c1cccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc12 587243938 UOYIBMGWRDHSOJ-UHFFFAOYSA-N 310.313 2.507 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(N(C)C)n1)[C@@H](C2)C3=O 587428868 LZOBYPAJNGTDDU-KPZWWZAWSA-N 310.353 2.645 0 1 DFAF CC(C)(CC[C@@]1(C)NCCc2nc3ccccn3c21)C(=O)O 962986664 JPEMRGXHNPNNQM-QGZVFWFLSA-N 301.390 2.586 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@]21CCCC[C@H]1CCCO 963132659 ROOKGHWXKGBEGB-SCLBCKFNSA-N 303.402 2.689 0 1 DFAF CC1=C(C(=O)NCCCOC(C)C)C2(CCC(C)CC2)OC1=O 5058780 LUMLOOARHRQBED-UHFFFAOYSA-N 323.433 2.740 0 3 DFAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2ccccc2n1 13642506 OZEYXJRGJWZYEH-GOSISDBHSA-N 309.369 2.656 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 118931206 TYHNGTCXXWHNPE-QPCHUIKESA-N 306.446 2.930 0 1 DFAF CN1CCc2cc3[nH]nnc3cc2[C@H]2c3ccccc3CC[C@@H]21 28117412 YYHMSGFSCDQJRG-RBUKOAKNSA-N 304.397 2.893 0 1 DFAF COCCNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)CC1 61905743 ORRPOCIPDXFBNV-OAHLLOKOSA-N 324.852 2.705 0 3 DFAF COc1cc(/C=C/C(=O)Oc2cccc(O)c2)cc(OC)c1O 28970358 WFGSIANPCBELDA-VOTSOKGWSA-N 316.309 2.734 0 1 DFAF O=C(OCc1coc2cc(O)cc(O)c2c1=O)c1ccccc1 49111904 NUKMHTJDIQPDCJ-UHFFFAOYSA-N 312.277 2.561 0 1 DFAF COc1c(C/C=C(\C)CCC(=O)O)c(O)c(C)c2c1C(=O)OC2 238742595 DTZAEEQSFNGGEJ-RUDMXATFSA-N 320.341 2.733 0 1 DFAF C[C@H](O)CCCCCCCCCC[C@H]1CC[C@H](O)[C@@H](CO)N1 238732715 FLPXYDHRVFVGRJ-FJIDUMEYSA-N 315.498 2.742 0 1 DFAF O=C(CC1CCCC1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299842045 BXGIRUDDSVAZIY-IAGOWNOFSA-N 313.445 2.947 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587225463 WWVDXCLUNMTUPO-JTQLQIEISA-N 308.172 2.969 0 1 DFAF CC(=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815925 RJDNVTXHHNACCJ-UHLUBPPHSA-N 300.171 2.927 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(Cl)cnn1C)O2 587379091 SHNKGOAPQQORLF-HNNXBMFYSA-N 305.765 2.845 0 1 DFAF CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc1 587435104 CFSOMSDQVPJZLN-FZKQIMNGSA-N 311.337 2.978 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(O)cc3[nH]1)C2 587247262 NXRGNBZQAFAFLU-GOSISDBHSA-N 309.369 2.620 0 1 DFAF Nc1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1CC(=O)O 587249887 PKJBHJADCQCSCS-UHFFFAOYSA-N 303.268 2.717 0 1 DFAF Oc1ccc2c(c1)[C@@H](c1cccnc1OCC(F)(F)F)NCC2 963329769 SVIXIKZDGNLBFS-CQSZACIVSA-N 324.302 2.963 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)c(Cl)c1 13806599 SVZAMPLNRSPIOI-YXZJEIOKSA-N 324.783 2.956 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1cc2c(F)cccc2s1 168256959 PWCRRSMABBWGCK-ZDUSSCGKSA-N 304.390 2.864 0 1 DFAF COc1cc(C(=O)CCc2ccncc2)cc(OC)c1OC 13602105 FNCRXKQERXAIMC-UHFFFAOYSA-N 301.342 2.923 0 1 DFAF COC(=O)c1ccc(C[C@@H](C)NC[C@@H](O)c2ccccc2)cc1 6036809 HGAQACVANZGWKA-RDTXWAMCSA-N 313.397 2.727 0 1 DFAF CCO[P@@](=O)(O)C(Cl)(Cl)[P@@](=O)(O)OCC 26399449 LYROVGQQWGTULY-UHFFFAOYSA-N 300.999 2.519 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@@]2(C)[C@@H]1CC[C@@]13C=C[C@](C)(C1)C(=O)C[C@@H]32 100780458 BSGGRZQAABTTBE-WPMPCTGYSA-N 302.414 2.914 0 1 DFAF endogenous,in-man CN(CCc1ccccc1)C(=O)Cc1cccc(CC(=O)O)c1 27212043 HULTXEYVPKAZJT-UHFFFAOYSA-N 311.381 2.557 0 1 DFAF O=C(Nc1ccc2ccccc2c1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863965 NAXZAHFPAICETF-ZJIFWQFVSA-N 311.337 2.657 0 1 DFAF COc1ccccc1CNC(=O)c1ccc2c(OC)nccc2n1 29244649 DMZIOYGGOBJGKS-UHFFFAOYSA-N 323.352 2.577 0 1 DFAF C[C@@]12CC[C@H]3[C@@H]([C@H](O)C[C@H]4CC[C@@H](O)C[C@]34C)[C@H]1CC(=O)C2 2356660062 DAQGWKMOJQCPRA-XPXMDDGWSA-N 306.446 2.930 0 1 DFAF CC(=CC=C[C@@H]1C(C)=C[C@H](O)[C@@H]2C[C@H](C)[C@H](O)[C@H](C)[C@H]12)C(=O)O 2356679846 JHSQFDKHGZYBKL-NBPHDZRCSA-N 320.429 2.780 0 1 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)cc2)CC1 61907957 GKAUXBZNARNLQN-CQSZACIVSA-N 305.374 2.501 0 3 DFAF C/C=C1/C[C@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1=S 31896528 IIRXUQHJENBOBU-RYHWZFLVSA-N 319.382 2.844 0 1 DFAF CC[C@@H](CC(=O)c1cc2nc(OC)c(OC)cc2s1)C(=O)O 1911581517 FQOVSVJPVMGOFX-QMMMGPOBSA-N 323.370 2.997 0 1 DFAF COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@@H](C2)NCC3 14690993 ALUCKGVDLIEVSH-GFCCVEGCSA-N 313.353 2.945 0 1 DFAF biogenic COc1ccc(CN(CC(C)C)C2CCNCC2)c(OC)c1 84804832 PYFRGRZTGZUAMU-UHFFFAOYSA-N 306.450 2.914 0 1 DFAF CC(=O)c1cc(C/C=C(/C)CO)c(O)c(C/C=C(/C)CO)c1 195781309 HDHOHRKSYLNELS-FQCPIAEUSA-N 304.386 2.557 0 1 DFAF O=C1CCN[C@@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 49808248 CDXSSMFKKLDFOV-RTBURBONSA-N 323.392 2.624 0 1 DFAF COc1ccc2c(c1)[C@@H](N1CC(N(C)C)C1)c1ccccc1CO2 95856742 QTVWSKSONOQOOW-FQEVSTJZSA-N 324.424 2.923 0 1 DFAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(CO)cc2[nH]1 587043653 SHAFNQSTXAABOP-ZDUSSCGKSA-N 319.430 2.675 0 1 DFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C1=NCCCN1 587863538 NAIQQHUTWCRMJV-UHFFFAOYSA-N 324.306 2.775 0 1 DFAF COc1ccc2c(c1)[C@@H](C)c1nc3nc(O)nc(O)c3cc1C2 587561298 NMOADMMZODRZDV-MRVPVSSYSA-N 309.325 2.501 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(-c3ccccn3)c1)O2 587389901 DOGHINPUOQVMIB-INIZCTEOSA-N 320.352 2.864 0 1 DFAF Fc1cccc2c1OCC[C@@]21NCCc2nc3ccccn3c21 962989479 QQKDAYHASDEMRT-GOSISDBHSA-N 309.344 2.645 0 1 DFAF COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1 13538531 CFMHJOOAJUEZAN-UHFFFAOYSA-N 308.341 2.982 0 1 DFAF CC(C)[C@@H]1CC[C@H](C)[C@H]2C=C(CO)[C@H](O)[C@H]3[C@H]1CC[C@H](C)[C@@]23O 2356328365 UADXIAKXDDMQEN-YXNBJWAJSA-N 322.489 2.991 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2 100840241 FIPCEHZBLRYIJE-GHMZBOCLSA-N 319.792 2.998 0 1 DFAF Nc1ccccc1NC(=O)C/C=C/CCNC(=O)c1ccccc1 117586639 IHWSTVBIGLLENK-GORDUTHDSA-N 323.396 2.974 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](CO)[C@@H]2O 28568445 MWYASXMURYJSCR-RWLVGNIMSA-N 302.414 2.828 0 1 DFAF in-vivo COCC(COC)OC(=O)c1ccc(C(=O)C(C)(C)C)cc1 27560255 NAAQLMFCCKFPPV-UHFFFAOYSA-N 308.374 2.734 0 1 DFAF C[C@H](SC(=O)c1cccs1)C(=O)N[C@H]1CCSC1 27078278 ORBIFTIJRYHNSS-IUCAKERBSA-N 301.458 2.632 0 1 DFAF Cc1ccsc1C(=O)N1CCC[C@]1(C)C(=O)NCC(C)C 61926339 LKTULPHSENWBTE-MRXNPFEDSA-N 308.447 2.823 0 3 DFAF CSc1ncnc2c1ncn2CCCNCc1ccc(C)o1 61922484 PBZABANOYURRNC-UHFFFAOYSA-N 317.418 2.630 0 3 DFAF C[C@@]12C(=O)[C@@H](O)C[C@@](C)(CO)[C@H]1CC[C@H]1[C@H]3C=C[C@](C)(C3)C[C@H]12 2356458416 NGAJPPVOCGTDKG-RTJRNGDUSA-N 318.457 2.954 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2c1ccccc1 2356643407 RVGRCOHSNQZNMY-KCQAQPDRSA-N 320.414 2.714 0 1 DFAF Cc1[nH]nc2c1c(=O)n(CCCCN)c1ccc(Cl)cc21 28957065 QYAFVSDKVQUDEG-UHFFFAOYSA-N 304.781 2.579 0 1 DFAF COc1ccc([C@H]2[C@@H]3CCCCC3=NN2S(C)(=O)=O)cc1 43075680 SSKWPVLVZWCRHR-HIFRSBDPSA-N 308.403 2.558 0 1 DFAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2nnco2)CC1 43071438 QYMLHNYPNZUQCL-GJZGRUSLSA-N 312.373 2.515 0 1 DFAF Nc1ncnc2c1c(Oc1cc(C3CC3)ccn1)nn2C1CC1 1911582125 GSCPMMTXFVGNBJ-UHFFFAOYSA-N 308.345 2.808 0 1 DFAF O=C(O)c1cc(N(Cc2ccoc2)Cc2ccsc2)n[nH]1 42990008 UOIQIHPUCQAKAU-UHFFFAOYSA-N 303.343 2.969 0 1 DFAF CN[C@@H]1CCN(c2ncnc3c2oc2cc(Cl)ccc23)C1 49071453 CWIMPSCSFQAHOE-SNVBAGLBSA-N 302.765 2.828 0 1 DFAF COc1cc2c(c(OC)c1)C(=O)N(c1ccc(C)cc1)C(=O)C2 96929798 HHLDORZKAYPBPI-UHFFFAOYSA-N 311.337 2.742 0 1 DFAF O=C(O)Cn1c(=O)c(Sc2ccccc2)nc2ccccc21 299860570 GUGHSHVCCOMMPW-UHFFFAOYSA-N 312.350 2.632 0 1 DFAF C[C@H](F)[C@H](N)c1nc2cc(Br)c(F)c(F)c2[nH]1 587126810 ZBYSCECGQGVGKQ-SUZIUWRMSA-N 308.101 2.961 0 1 DFAF FC(F)c1c(-c2nc3ccc(Cl)nc3[nH]2)cnc2ncnn12 587128781 QRCITKPGQSLZIO-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF Brc1ccc(NCCc2nc3cnncc3[nH]2)cc1 586995998 QHJWQBCQFYYXCU-UHFFFAOYSA-N 318.178 2.770 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N)ccnc1Cl)O2 587379701 KCZVMKRJCMQGPS-LBPRGKRZSA-N 303.749 2.914 0 1 DFAF COc1ccc2c(c1)CCCc1cc3c(O)nc(O)nc3nc1-2 587561036 KDMFTURXSALQDK-UHFFFAOYSA-N 309.325 2.600 0 1 DFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccnnc1 587660594 QCIQDXXIYJATSI-UHFFFAOYSA-N 318.311 2.982 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCN[C@@H]4CCCC[C@@H]41)[C@@H](C2)C3=O 587442421 WPUZSTWOYPWWLF-ZTENYAIWSA-N 313.397 2.734 0 1 DFAF Oc1nc(S)nc2[nH]c(-c3coc4cc(F)ccc34)nc12 587174743 LXDKMBBZTCYHJB-UHFFFAOYSA-N 302.290 2.900 0 1 DFAF CC1(C)OC(=O)C(c2nc3cc(Cl)cc(Cl)c3[nH]2)=C1N 587255437 ORMQWYSZSWZGDU-UHFFFAOYSA-N 312.156 2.875 0 1 DFAF O=C(O)c1cc(O)cc(-n2c(O)cc(-c3ccccc3)c2O)c1 587926198 MCGUHYFNKBWKCW-UHFFFAOYSA-N 311.293 2.959 0 1 DFAF COc1ccc2c3nn(-c4ccc(O)cc4)c(=O)c-3c[nH]c2c1 1772579247 HRZGPYSXBCKLNA-UHFFFAOYSA-N 307.309 2.533 0 1 DFAF COc1cccc(OC)c1[C@H]1SCC(=O)N1c1cc(C)on1 169351050 DQPOMHNDIQTIDV-OAHLLOKOSA-N 320.370 2.779 0 1 DFAF COc1nc(NCc2ccco2)nc(NC2CCCCC2)n1 337988 LALMMNXZIKYVQE-UHFFFAOYSA-N 303.366 2.830 0 3 DFAF Cc1ccc(NC(=O)CCCCNCCc2c[nH]cn2)cc1 1541040 NVMJQHXXGAZVAX-UHFFFAOYSA-N 300.406 2.659 0 1 DFAF CN(C1=C(c2ccccc2Cl)C(=O)NC1=O)c1ccccc1 27712987 PDTOYBQUTOWLGB-UHFFFAOYSA-N 312.756 2.844 0 1 DFAF CCc1cc(-c2c[nH]c3ncc(-c4ccnn4C)cc23)nc(N)n1 116641022 OYAKINHWKRQOQE-UHFFFAOYSA-N 319.372 2.565 0 1 DFAF COC1(OC)C[C@@H]2[C@@H](O)C=CC(=O)O[C@@H](C)CCCC=C[C@H]2C1 2356485322 BFWCKLCOKLLVJG-VGWMRTNUSA-N 324.417 2.591 0 1 DFAF CC=C1[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@@H]13 2356528509 XWAUFUXMRPCVKI-KGUHOSCRSA-N 324.424 2.809 0 1 DFAF Clc1ccccc1C[C@@H](c1nccs1)N1CCNCC1 36093245 FLCMZOWXDMNREV-AWEZNQCLSA-N 307.850 2.986 0 1 DFAF Cc1c(-c2cccc(Br)c2)[nH]c2nc(N)nc(N)c12 45288745 ROAYHVKPCPNLAO-UHFFFAOYSA-N 318.178 2.860 0 1 DFAF Cn1c2c(c3ccccc31)CCN1C[C@@H]3COC(=O)C=C[C@H]3C[C@@H]21 238757616 KSLYJCMRRQHOJW-IYOUNJFTSA-N 322.408 2.827 0 1 DFAF N#Cc1cccc(-c2[nH]c(=O)c3cc(F)ccc3c2OCCN)c1 149272576 VYUKSMNSIRGBBM-UHFFFAOYSA-N 323.327 2.543 0 1 DFAF CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1cccc(O)c1 95589253 NPKPENKEXVSABO-KRWDZBQOSA-N 312.325 2.501 0 1 DFAF C1CCC(CO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CCOCC2)C1 299843500 SLGLRVKRLBXXME-FHWLQOOXSA-N 323.477 2.852 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)C)(c1ncnn1C)O2 587392908 XGYOGLASQQNEGY-QGZVFWFLSA-N 314.389 2.613 0 1 DFAF Cc1ccc(C)c2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586930795 HHXRYODWVRTAGB-UHFFFAOYSA-N 319.386 2.690 0 1 DFAF Nc1nc(-c2ccccn2)nc(N)c1Cc1cccc(Cl)c1 116193604 ITXGXIMXUPAVAA-UHFFFAOYSA-N 311.776 2.947 0 1 DFAF COc1cc2c(cc1O)[C@@H]1COc3cc(OC)c(O)cc3[C@@H]1O2 14763345 RIVCVLWKSXZCKZ-BTDLBPIBSA-N 316.309 2.725 0 1 DFAF biogenic,in-vitro Cc1cc(Oc2cc(O)cc(C)c2C(=O)O)cc(O)c1C(=O)O 2356326454 XCYYFSDPQMCWSL-UHFFFAOYSA-N 318.281 2.903 0 1 DFAF O=C(NCC1CCCCC1)[C@H](c1ccccc1)N1CCC1=O 28524566 KBZKKDHVDZWVFI-KRWDZBQOSA-N 300.402 2.657 0 1 DFAF CCC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)NC(C)(C)C)cc1 28769625 QNPQGSUIPBQCCG-DOMZBBRYSA-N 308.422 2.551 0 1 DFAF CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356310766 JNZSGGCAKXSIIE-JZXOWHBKSA-N 316.445 2.935 0 1 DFAF COc1cc2c(cc1O)[C@@]13C[C@H](OC)CC=C1CCN3CCC2 33833940 JKBKYSIMIARAEZ-DNVCBOLYSA-N 315.413 2.983 0 1 DFAF C=CC[C@@H]1C[C@]23C[C@H](C(C)(C)Cl)O[C@@]2(CC1=O)OCO3 14515933 IXLHNASBVCCHEE-WAZAZEMKSA-N 300.782 2.787 0 1 DFAF biogenic COC(=O)COc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)O)CC2 15709153 BLUXWGBOANYQPU-WCQYABFASA-N 320.385 2.681 0 1 DFAF biogenic CC(=O)Oc1cc(OC(C)=O)c2c(OC(C)=O)cccc2c1 14612278 ROEGESHZHFRXAB-UHFFFAOYSA-N 302.282 2.616 0 1 DFAF biogenic CN1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nc3)C[C@H]21 84729402 SWNSJLBQDHUEJV-HNAYVOBHSA-N 304.397 2.980 0 1 DFAF C/C=C/c1cc(=O)c([C@@H]2OC(=O)c3cc(O)cc(OC)c32)co1 238784137 NVHLCBWXUVVGMN-CWDCEQMOSA-N 314.293 2.647 0 1 DFAF COc1cc(/C=C/COC(=O)c2ccc(O)cc2)ccc1O 238748244 TWLNYYJLBFJFPS-NSCUHMNNSA-N 300.310 2.977 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 587934382 CXIOWESFFFFIDW-QFYYESIMSA-N 324.384 2.693 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587785392 OARYFGUZSGMYRB-RYUDHWBXSA-N 309.325 2.607 0 1 DFAF O[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C1CCOCC1 586912741 GKCZIZGVJPPXAP-LBPRGKRZSA-N 304.243 2.579 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1nc(N)sc1C)[C@@H](C2)C3=O 587451452 OHNJFGNZLYDNAC-QFYYESIMSA-N 316.382 2.705 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCOC1 587871478 INXFNGBNBVJQCE-LBPRGKRZSA-N 304.321 2.765 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cncc(OC)c3[nH]2)cc1 587938684 YTPJLBZUISWHHR-HWPZZCPQSA-N 313.357 2.812 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](Cc1ccccc1)CC3 587562179 RBLQQBHLMIXFEA-GFCCVEGCSA-N 307.353 2.784 0 1 DFAF C[C@H]1CC(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1 13519287 KDEKNYKHIZTSLE-LBPRGKRZSA-N 308.385 2.611 0 1 DFAF in-vivo CCO/C(O)=C1/C(C)=NC(=S)N(C=O)[C@@H]1c1ccccc1 13685852 HIEXRINBLDGUDW-NXXVSJRMSA-N 304.371 2.752 0 1 DFAF COC(=O)c1ccc(NC(=O)N2Cc3ccc(C#N)cc3C2)cc1 166370978 WCUBMERYLKKTMN-UHFFFAOYSA-N 321.336 2.893 0 1 DFAF Cc1cccc(N=c2cc(Cl)nc(OCCC(=O)O)[nH]2)c1C 1857542655 GKGFPRXJRJCDDW-UHFFFAOYSA-N 321.764 2.766 0 1 DFAF Cc1cc(O[C@@H]2CCCOC2)cc(C(=O)Nc2ccccn2)n1 1857544462 PLBWBQFOCOXEBG-CYBMUJFWSA-N 313.357 2.595 0 1 DFAF COc1ccc(C(=O)c2ncnc3cc(OC)c(OC)cc23)cc1 1857580441 BPLHNGPBSJOQPF-UHFFFAOYSA-N 324.336 2.887 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@H](c3cccc(F)c3F)[C@H]12 1857608496 DGUBQZYQLPTPMW-WCQYABFASA-N 318.283 2.956 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@@H](c3cccc(F)c3F)[C@@H]12 1857608497 DGUBQZYQLPTPMW-YPMHNXCESA-N 318.283 2.956 0 1 DFAF CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](C(C)C)N2 6785291 SQWYGHOODAPNTO-OAHLLOKOSA-N 303.406 2.851 0 1 DFAF CC(=O)[C@@H](O)[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O 100051415 KLDFTXZRAPVGLB-NVXWUHKLSA-N 324.332 2.580 0 1 DFAF endogenous,world CCO[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)CC(C)(C)O 2356644464 HJUIZBPKIAWXFQ-ZDUSSCGKSA-N 320.385 2.910 0 1 DFAF CCO[C@H](C)OCC(CO[C@H](C)OCC)O[C@@H](C)OCC 33839265 NSVOKCWMHBVBIU-MBOZISHXSA-N 308.415 2.552 0 1 DFAF endogenous,in-man C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5NC[C@H](O5)[C@@]34C)[C@H]1C[C@H](O)C2 70451081 HJCSQOSWSRPBOU-OOXLKWQUSA-N 305.462 2.924 0 1 DFAF biogenic,in-vitro COc1c(O)ccc2c1-c1c(OC)c(O)cc3c1[C@@H](C2)NCC3 14725328 YHVSWHLQYUURMP-LLVKDONJSA-N 313.353 2.525 0 1 DFAF biogenic Cc1nc2c(c(N3CCNCC3)n1)[C@@H]1CC[C@H](C)C[C@H]1S2 1911570806 PWKVODIQHGNGSJ-CYZMBNFOSA-N 304.463 2.573 0 1 DFAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cncc(Cl)c1 223505582 BVBDQEAWQJIKIQ-AWEZNQCLSA-N 318.760 2.989 0 1 DFAF CC(C)Oc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1 149923761 DNPJSZFCXWYUTA-MRXNPFEDSA-N 314.389 2.668 0 1 DFAF OCc1ccccc1-c1cccc(-c2nc3cnnc(O)c3[nH]2)c1 586894782 CZQBXDVKDABFTF-UHFFFAOYSA-N 318.336 2.885 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3c(C)ccnc3[nH]2)c1 586921422 HYSDALRJJXPAQX-UHFFFAOYSA-N 315.398 2.651 0 1 DFAF NC(=O)c1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1 587056585 JJZAVGLFPBYVAO-GFCCVEGCSA-N 314.776 2.558 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(C=CO[C@@H](C)C1=O)CC2=O 587486403 XPWGWSSREWZYHT-DYZYQPBXSA-N 302.326 2.550 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](C)Nc2ccccc21 587401567 SHXOBADHIRYUTN-WLRWDXFRSA-N 322.364 2.821 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cccc(OC)c3O)nc2c1 587787140 QSXRNDQRRXBHHG-UHFFFAOYSA-N 300.314 2.961 0 1 DFAF OCc1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 586895512 KPAKZAIZKILXQO-UHFFFAOYSA-N 323.396 2.554 0 1 DFAF CC(=O)OC[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400733 NZPFYHXEOYIBKS-QGZVFWFLSA-N 305.374 2.890 0 1 DFAF O[C@@H]1C[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)c2ccccc21 586900440 CBPMVDVVAQFREX-IUODEOHRSA-N 308.337 2.903 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2nc(Cl)ccc2[nH]1 586967237 RUDOKXCVTHWMIF-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF COC(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587962181 UWNHMTDBLHGEJL-UHFFFAOYSA-N 324.336 2.567 0 1 DFAF N[C@@H]1CC[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)C1 587246676 LKMAXSZEPFSRBA-NTSWFWBYSA-N 315.602 2.969 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CC(C)(C)NC(C)=O)[C@@H](C2)C3=O 587428141 HUBBMPYMTSKOIU-SCLBCKFNSA-N 317.385 2.506 0 1 DFAF CCc1cc(O)nc(SCc2nc3ccc(OC)cc3[nH]2)n1 586966996 QYKMGFKCEWISRU-UHFFFAOYSA-N 316.386 2.922 0 1 DFAF NC(=O)c1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1 587072494 RBBFGTKJKKIGJQ-UHFFFAOYSA-N 313.744 2.741 0 1 DFAF COC(=O)C[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587399062 IFIOQQBNRONBMQ-PIGZYNQJSA-N 303.358 2.644 0 1 DFAF CC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1 13521921 HXMWBPFAEQPIPD-UHFFFAOYSA-N 303.343 2.662 0 1 DFAF CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12 13560002 NOJDWMFLLITOEF-UHFFFAOYSA-N 305.341 2.814 0 1 DFAF CN(Cc1nc2ccc(F)cc2[nH]1)Cc1nc(CC2CC2)no1 13595549 FCOJJJSWFFSZMP-UHFFFAOYSA-N 315.352 2.670 0 3 DFAF COc1ccc2c(c1)OC(CNC(C)=O)=C(c1ccccc1)O2 13781814 BTIYDRLBOALGSI-UHFFFAOYSA-N 311.337 2.971 0 1 DFAF Cc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2 169307713 VZPKAJGRAXMXHW-UHFFFAOYSA-N 319.162 2.643 0 1 DFAF C[C@@H](O)CNCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1 204423525 GSPBPMIJDPVEKE-SNVBAGLBSA-N 311.307 2.633 0 1 DFAF COc1cccc(C2=NN[C@@H](c3ccc(Cl)cc3)[C@@H]2O)c1 1857743998 LWCWIXJLYHVSGD-HOCLYGCPSA-N 302.761 2.758 0 1 DFAF CC(=O)O[C@H]1C[C@H]2C=CCCC[C@H](C)OC(=O)C=C[C@@H](O)[C@@H]2C1 253638938 CADUJKRDAXBXOW-BMQFZULRSA-N 322.401 2.533 0 1 DFAF COc1cc(C[C@@H](C)N(C)C)c(OC)cc1Br 28015185 WXXRIBGUTSDGNE-SECBINFHSA-N 302.212 2.959 0 1 DFAF Cc1cc(Nc2nn(C(C)C)c(=O)c3ccc(F)cc23)n[nH]1 35823741 ZIOTUBKUFYZZBR-UHFFFAOYSA-N 301.325 2.892 0 1 DFAF CCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)cc1 72107200 MFCDBQIDJOCFDS-UHFFFAOYSA-N 311.389 2.897 0 1 DFAF COc1c(-c2ccc(O)cc2)oc2cc(O)c(C)c(O)c2c1=O 14761175 BPYMKJGMFYWQBI-UHFFFAOYSA-N 314.293 2.894 0 1 DFAF biogenic COc1cc(O)cc2c1C(=O)O[C@H](C)[C@@H](O)CCCCCC2 85995851 JDSAQKQEQDPDIP-RISCZKNCSA-N 308.374 2.814 0 1 DFAF biogenic,in-vitro NC1=N[C@@H](CCc2ccc(OC(F)(F)F)c(Cl)c2)CO1 149271087 GXZQHKBWALUDJL-QMMMGPOBSA-N 308.687 2.885 0 1 DFAF O=C(/C=C/c1coc2cc(O)ccc2c1=O)NCc1ccccc1 95589432 ZRBRLIJUHDCZOM-RMKNXTFCSA-N 321.332 2.828 0 1 DFAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H]1CCCC[C@H]1O 299880051 LQYBHCQQXUNUQQ-VBQJREDUSA-N 310.438 2.769 0 1 DFAF COc1ccccc1-c1cc(=O)n2ncc(-c3ccccn3)c2[nH]1 653671921 CMDCQYNXLKWQCQ-UHFFFAOYSA-N 318.336 2.760 0 1 DFAF NC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)cc1 587243571 ONGGKKFFKFWECW-UHFFFAOYSA-N 321.340 2.605 0 1 DFAF COc1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)cc1OC 587928110 WQJQWZSRICZLON-UHFFFAOYSA-N 304.737 2.566 0 1 DFAF O=C1CSC[C@@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)N1 587044180 RBVSTWVTLSBVIF-QMMMGPOBSA-N 319.283 2.625 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc(Br)ncc3[nH]2)c1 586893936 YGIXKODWQPDYOP-LBPRGKRZSA-N 320.146 2.508 0 1 DFAF COC(=O)c1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cn1 587114944 ABRNUSLRDIZZGZ-UHFFFAOYSA-N 322.246 2.825 0 1 DFAF O=C(NCc1nc2cc(Cl)cc(F)c2[nH]1)c1cscn1 587028252 NRRLWJGFOVBQQN-UHFFFAOYSA-N 310.741 2.742 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N3CCCC3)nc1)O2 587392505 AQTPHNBTNSGKIE-MRXNPFEDSA-N 324.384 2.674 0 1 DFAF COc1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc(Cl)c1O 587046557 VIOCUGXJGFAEOK-UHFFFAOYSA-N 317.732 2.696 0 1 DFAF N=c1[nH]c2nc(/C=C\c3ccc(F)cc3F)nc-2c(Cl)[nH]1 587149568 NIAQKUSMBCQDNL-RQOWECAXSA-N 307.691 2.819 0 1 DFAF Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1O 218196861 KHSDTLGQWSEUAQ-UHFFFAOYSA-N 309.325 2.861 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(Cl)nc2)[C@@H]1C 5839366 WALAIACBLRXHMO-DMDPSCGWSA-N 324.808 2.833 0 1 DFAF CC(=O)N(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCC1 13571008 XORIAQSBBXHLIZ-UHFFFAOYSA-N 319.430 2.893 0 3 DFAF Nc1nc(=O)n(CCCOc2ccccc2)cc1-c1ccccc1 17039832 XXCZILWHNCWYEQ-UHFFFAOYSA-N 321.380 2.962 0 1 DFAF Cc1ccc([C@@H]2C[C@@H]3C=C[C@@H]2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 169371416 IHNCWQSEFKFQIZ-WRQOLXDDSA-N 315.413 2.933 0 1 DFAF CCOC(=O)N1[C@@H]2CC[C@@H]1CC(O)(c1ccc(Cl)cn1)C2 100049765 MJWGDGOSQKDIRC-VXGBXAGGSA-N 310.781 2.706 0 1 DFAF Cc1ccc(C)c(NC(=O)[C@@H]2NC(=O)C[C@@H]2c2ccccc2)c1 20852265 AMVUYCMSMBKUQH-CRAIPNDOSA-N 308.381 2.914 0 1 DFAF Cc1c(CN2CCN(C)[C@@H](CCO)C2)[nH]c2c(Cl)cccc12 20539884 AHQUTTINFQGEFA-ZDUSSCGKSA-N 321.852 2.628 0 3 DFAF N=C(Nc1ccc2c(c1)N([C@@H]1CCNC1)CC2)c1cccs1 73312534 KLHSRXULOAKIFQ-CQSZACIVSA-N 312.442 2.910 0 1 DFAF COC(=O)[C@@H]1c2ccoc2C[C@]2(C(=O)OC)[C@@H](C)CC[C@@]12C 15194450 NWEBPPVRKQYLGF-GGGSXHOBSA-N 306.358 2.688 0 1 DFAF biogenic O=C(NCCCN1CCCC1)c1coc(-c2cccs2)n1 82086330 RLGWYTMNGPFXDV-UHFFFAOYSA-N 305.403 2.619 0 1 DFAF Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)nc3[nH]2)s1 95581146 GWJMREKQQRLLIL-UHFFFAOYSA-N 313.430 2.747 0 1 DFAF COc1cc(N2C(=O)[C@@H]3CCCC[C@@H]3[C@H]2O)c(F)cc1Cl 299846074 GTLKSCUQLBJPJS-ATEUNZGCSA-N 313.756 2.959 0 1 DFAF COC(=O)[C@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400655 RWZNAPTZUBTLSC-SJKOYZFVSA-N 303.358 2.644 0 1 DFAF O=C1CC=C(c2nc3ccccc3[nH]2)NN1Cc1ccc(F)cc1 587163479 JQLIJHFLIWAYOB-UHFFFAOYSA-N 322.343 2.980 0 1 DFAF Ic1ccc2nc(C3=COCC3)[nH]c2c1 586913110 MQZNFJJEEDMSBH-UHFFFAOYSA-N 312.110 2.929 0 1 DFAF O=[S@](Cc1nc2ccc(Br)cc2[nH]1)CC1CC1 586958481 HERMJEHPNFGNQO-KRWDZBQOSA-N 313.220 2.984 0 1 DFAF N=c1[nH]c2nc([C@@H]3Cc4cc(Cl)ccc4O3)nc-2c(Cl)[nH]1 587080149 LCTWVICLHWJIEC-QMMMGPOBSA-N 322.155 2.700 0 1 DFAF Cc1ccc2c3c(cc(CC(N)=O)nc13)-c1ccccc1C2=O 586997649 USKAXXDJEYLCID-UHFFFAOYSA-N 302.333 2.782 0 1 DFAF COc1cc(OC)c2[nH]c(-c3cc(N)c(N)cc3F)nc2c1 587136337 DIOINRHODKCUDO-UHFFFAOYSA-N 302.309 2.551 0 1 DFAF Cc1cc(F)cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962890032 AONARVRKDLMHDL-GOEBONIOSA-N 303.308 2.962 0 1 DFAF NS(=O)(=O)c1ccc(SCc2ccc(F)cc2)s1 1772599298 LETKATWKBXUCPP-UHFFFAOYSA-N 303.405 2.827 0 1 DFAF N=C(N)Nc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1 13444450 YAHHRXJSFNSREE-UHFFFAOYSA-N 304.737 2.603 0 1 DFAF COc1cc(C[C@H]2CNC(=N)NC2=N)ccc1Cc1ccccc1 13757867 UADKZSUOVAPICX-INIZCTEOSA-N 322.412 2.550 0 1 DFAF O=C1CC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 169690476 OBZHDCCROYHQDZ-UPHRSURJSA-N 310.733 2.760 0 1 DFAF O=C(NCCCCc1ccccc1)n1c(=O)oc2cnccc21 1857615774 XHBAHKNDVPEWPK-UHFFFAOYSA-N 311.341 2.570 0 1 DFAF Cc1cc2c(cc1C)N(CCN(C)C)c1ncccc1C(=O)N2C 5930812 PYFBIRQFWDPRFT-UHFFFAOYSA-N 324.428 2.988 0 1 DFAF CCO/C(O)=C1/C(C)=NC(=S)N(C=O)[C@H]1c1ccccc1 13685857 HIEXRINBLDGUDW-BSHRGCEOSA-N 304.371 2.752 0 1 DFAF COc1ccc(OC)c(CCc2cccc3nc(N)nc(N)c23)c1 13740538 KGTZKZCCRKDHPU-UHFFFAOYSA-N 324.384 2.597 0 1 DFAF COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3 29041606 VRFVDWALYCNYTM-LBPRGKRZSA-N 313.353 2.984 0 1 DFAF CCCS(=O)(=O)Nc1cccc2c1CC[C@H]2c1ncc[nH]1 29046499 OMYKQBBXHBDIND-CYBMUJFWSA-N 305.403 2.640 0 1 DFAF O[C@@H](Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1 40899963 KDBQMSSYBBVJHR-HNNXBMFYSA-N 314.776 2.651 0 1 DFAF O=C(O)Cc1cn(-c2cncc(-n3cccc3)n2)c2ccccc12 84671045 DNYDFGUQBARSII-UHFFFAOYSA-N 318.336 2.838 0 1 DFAF COc1ccc([C@H]2COc3cc(OC)cc(O)c3C2=O)cc1 95910732 IXOZOZGISZNBRB-CYBMUJFWSA-N 300.310 2.768 0 1 DFAF biogenic,in-vitro COc1cc(OC)nc(Oc2c(Cl)cccc2C(=O)O)n1 103190332 ZTUDNDIWBHPBBL-UHFFFAOYSA-N 310.693 2.638 0 1 DFAF FC(F)(F)c1ccccc1OC1CCN(c2nccnn2)CC1 166389181 HSJCJAUHHNFFMJ-UHFFFAOYSA-N 324.306 2.938 0 1 DFAF CC[C@H]1[C@@H]2CCN3CC[C@@]4(C(=Nc5ccccc54)[C@H]2C(=O)OC)[C@@H]13 169721831 WKSNGSPNQSMRBC-MXCKVPRXSA-N 324.424 2.934 0 1 DFAF CC1=C(c2ccc3nc(C(C)(C)Cl)[nH]c3c2)NNC(=O)C1 587007103 BIJLJVHGRVMCBI-UHFFFAOYSA-N 304.781 2.792 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587119141 YRRGDWPVLKADFY-NSHDSACASA-N 324.266 2.706 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CCC[C@H](C1)N4C)[C@@H](C2)C3=O 587442446 JVUHIVRAILDNGX-QPWUGHHJSA-N 313.397 2.828 0 1 DFAF CC[C@]1(C2=NCCS2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451959 LTTCXVVTODMSEG-BZNIZROVSA-N 303.383 2.737 0 1 DFAF Cn1cncc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573989 AARIFTUWHPDCRI-QAPCUYQASA-N 322.320 2.829 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@@H](O)C[C@@]43C)[C@H]1CCC2=O 2356695143 VKBJORLECFCFBA-LTEUZGEKSA-N 306.446 2.930 0 1 DFAF CCO[C@H]1OC(C(=O)O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO 13634683 KKCVKQQVFTZUSK-ZQIUZPCESA-N 312.406 2.933 0 3 DFAF CSc1ccc(CNC(=O)[C@@]2(C)CCCN(C(C)=O)C2)cc1 61904239 OYLFPWXLHOEYCV-KRWDZBQOSA-N 320.458 2.673 0 3 DFAF CC(=O)NC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103174532 MSMFATFCLWGZMD-SNVBAGLBSA-N 313.188 2.505 0 1 DFAF CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)Nc1nccs1)(C3)C2 101462817 PTRYZAWRJXRCJV-RBAVJSINSA-N 319.430 2.557 0 1 DFAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1ccc(N(C)C)cc1 61926248 DPUJRRLETKSUOC-SFHVURJKSA-N 318.417 2.701 0 3 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(F)ccc2C)CC1 61905531 BUMIKFAYRUHOAX-CYBMUJFWSA-N 307.365 2.940 0 3 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356597090 UFGLFVVFQFFPSV-KPMSRAQISA-N 308.462 2.722 0 1 DFAF CNc1ccc([C@H]2CCn3c2nc2c(OC)cccc2c3=O)cc1 14697035 ORDAGAUHXYUIFA-CQSZACIVSA-N 321.380 2.982 0 1 DFAF biogenic COc1cc2c3c(c1O)-c1c(ccc(OC)c1OC)C3=NCC2 238789581 UATZDQOOVUKMOG-UHFFFAOYSA-N 311.337 2.792 0 1 DFAF O=C(O)Cn1c(=O)c(-c2c[nH]c3ccccc23)nc2ccccc21 299866576 PAZQKPZTAUCDMX-UHFFFAOYSA-N 319.320 2.629 0 1 DFAF COc1c(F)ccc(F)c1-c1nc2ccc(C(=N)N)cc2[nH]1 587132958 MQGWMAOSKLQZKS-UHFFFAOYSA-N 302.284 2.801 0 1 DFAF COC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587789633 DBBHAGPJZBWXIT-SDBXPKJASA-N 302.187 2.984 0 1 DFAF C[C@@H]1CN(Cc2ccccc2)Cc2nc3nc(O)nc(O)c3cc21 587556689 CMYDSFDAQBQDIM-LLVKDONJSA-N 322.368 2.555 0 1 DFAF COc1ccc([C@H](O)[C@H](C)c2nc3nc(Cl)c[nH]c-3n2)cc1 587935249 HIHQPPBWXQOTAP-QPUJVOFHSA-N 318.764 2.804 0 1 DFAF N[C@@]1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCOC1 587247278 OIBGVFJQDXUINT-NSHDSACASA-N 316.586 2.553 0 1 DFAF O=C(CCc1nc2ccc(CO)cc2[nH]1)Nc1cccc(F)c1 587161791 DJTDRLCWDLXPSF-UHFFFAOYSA-N 313.332 2.766 0 1 DFAF O=C(O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1 146797295 RVWFSGMSJSTAIJ-UHFFFAOYSA-N 313.288 2.684 0 1 DFAF COC(=O)Nc1noc2cc(-c3c([C@H](C)O)n[nH]c3C)ccc12 1772584625 XTEJQSLZRRHZOO-QMMMGPOBSA-N 316.317 2.758 0 1 DFAF COc1ccc(-c2cnnc(NC[C@@H]3CCCCO3)n2)cc1 12303541 JVUABYRVDIJCQS-AWEZNQCLSA-N 300.362 2.528 0 1 DFAF C/C=C1/C(=O)OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@@H]12)N3 13311980 MXJZROHBCMNZRV-HEFOGRCKSA-N 322.408 2.873 0 1 DFAF Cc1noc(NS(=O)(=O)c2ccc3cccc(N)c3c2)c1C 13602384 RCFOIWGEIWXMSR-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF Clc1cccc(COc2cccc(Cn3cnnn3)c2)c1 1857762560 LLNNJCRAONOURT-UHFFFAOYSA-N 300.749 2.954 0 1 DFAF NC(=O)c1cccc2c(NCc3cc(F)cc(F)c3)ncnc12 114346018 SXRUTBTWKQVBSM-UHFFFAOYSA-N 314.295 2.619 0 1 DFAF CCOC(=O)Cc1cccc2cc([C@H](O)CNC(C)(C)C)oc12 29310842 CXAPMWFESCSFPL-CQSZACIVSA-N 319.401 2.960 0 1 DFAF COC[C@H](Nc1ncnc2sc(C)c(C)c12)c1ccnn1C 65525516 SYLDGTNPRMWKTL-NSHDSACASA-N 317.418 2.841 0 1 DFAF CC1(C)C[C@H](O)C(=O)[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3C=C[C@@](CO)(C3)C[C@H]12 2356659922 YGCQQHCIEPDPBO-ZGUIFDJJSA-N 318.457 2.954 0 1 DFAF Cc1cc(CN(c2ccc(N)c(Cl)c2)[C@@H]2CCN(C)C2)no1 2356704659 CEVNOLPEKRVHLQ-CQSZACIVSA-N 320.824 2.929 0 1 DFAF NCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 34322239 LGYLONLVNWTPCP-QGZVFWFLSA-N 321.428 2.796 0 1 DFAF O=S(=O)(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@H]1O 75603734 PWSXHNHIOUAUEJ-VXGBXAGGSA-N 323.336 2.751 0 1 DFAF CCN1CCN(c2ncc(C)c(NC3CCC(C)CC3)n2)CC1 82212825 PQSHHBSHJGRNPO-UHFFFAOYSA-N 317.481 2.918 0 1 DFAF CN(C)CC(=O)OCc1cc2c(cc1-c1ccccc1)OCO2 238784484 BKANEMPKINXWPJ-UHFFFAOYSA-N 313.353 2.687 0 1 DFAF CNc1cncc([C@@H]2CCCN2C(=O)c2ccc3c(c2)CCC3)n1 299851139 ZJYFKHCRVGUBJN-KRWDZBQOSA-N 322.412 2.984 0 1 DFAF CO[C@@H]1CN(C(=O)CC(C)C)CCC(=O)N(C)c2ccccc21 299871255 YFBDLRMQSOBKMD-MRXNPFEDSA-N 318.417 2.615 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CCOC1=O)CC2=O 587486639 MCUYWAUJOUQKEK-YVEFUNNKSA-N 304.342 2.632 0 1 DFAF COC(=O)c1cccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c12 587022741 WPHQTRULUNCDMR-SSDOTTSWSA-N 303.343 2.526 0 1 DFAF O=S(=O)(Cc1nc2c(F)cnc(Cl)c2[nH]1)C1CCCC1 586923918 AHDOAQSYGODLNZ-UHFFFAOYSA-N 317.773 2.608 0 1 DFAF Cc1nc(C)c(Cc2nc3c(S)nc(S)nc3[nH]2)s1 587013008 XULLOZZJJYDZQR-UHFFFAOYSA-N 309.445 2.594 0 1 DFAF Nc1ccnc2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc12 587109418 OWUKXULZUOTTAA-UHFFFAOYSA-N 322.246 2.924 0 1 DFAF N[C@H](N=O)c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 957950712 TXZWYKQXGVYKAX-ZIAGYGMSSA-N 310.317 2.677 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1csc(N)n1 963609575 NPGCJZGXNYWZIE-ABKXIKBNSA-N 319.430 2.540 0 1 DFAF Cc1ccc(Cl)c(OCCOCCN2CCC(O)CC2)c1 1857653141 BERDMLYHGRSFAG-UHFFFAOYSA-N 313.825 2.501 0 1 DFAF O=C(O)[C@](F)(Cc1ccc(-c2ccccc2)cc1)P(=O)(O)O 1772600349 ZZRFBTOWYTVBMJ-HNNXBMFYSA-N 324.244 2.824 0 1 DFAF c1cc(Cc2ccc3c(c2)OCO3)c2c(c1)N1CCNC[C@@H]1CC2 1772649981 MYUNZXXMZICHEZ-INIZCTEOSA-N 322.408 2.731 0 1 DFAF COc1ccc(CCc2nc(CCCCO)[nH]c2C)cc1OC 13430833 RKGSIHJYOCYEOU-UHFFFAOYSA-N 318.417 2.836 0 1 DFAF biogenic COC(=O)c1cc(=O)c2ccc3c(c2[nH]1)-c1ccccc1C3=O 169314549 JVTDNBDJDDTXSR-UHFFFAOYSA-N 305.289 2.526 0 1 DFAF O=C(Nc1cc(O)cc(Cc2ccccc2)c1)N1CCOCC1 1857655458 ZOZIZNMYADGITO-UHFFFAOYSA-N 312.369 2.847 0 1 DFAF O=C1C[C@H](CN2CCN(c3ccccn3)CC2)c2ccccc21 13471605 WFNOTNPRCDADTF-OAHLLOKOSA-N 307.397 2.574 0 1 DFAF CC(C)N1CC[C@@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356442691 MOIWNBNBUIHMCE-UONOGXRCSA-N 315.417 2.927 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1ccc3c(c1)OC(C)(C)C3)C2 100869347 DUBLWRYEIGALGI-HZPDHXFCSA-N 314.429 2.755 0 1 DFAF CNc1nc(N2C[C@@H]3CCCN[C@H]3C2)nc2ccc(Cl)cc12 58626651 PCXDWBYAWMJZSM-HZMBPMFUSA-N 317.824 2.513 0 1 DFAF CCOC(=O)c1c(O)c(=O)[nH]c2ccc(Cl)c(Cl)c12 27556514 KOSHRPUGBPDSRD-UHFFFAOYSA-N 302.113 2.717 0 1 DFAF COc1cccn2nc(CCc3nc(-c4ccc(C)o4)c[nH]3)nc12 117852823 PFTSVLKZDDOITF-UHFFFAOYSA-N 323.356 2.815 0 1 DFAF O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(C3CC3)nc12 64503706 OUENCNZMGZDHGX-CQSZACIVSA-N 311.385 2.529 0 1 DFAF COc1cccc(C(=O)c2sc(N3CCCC3)nc2N)c1 73196828 FBNDJFARLNNEQH-UHFFFAOYSA-N 303.387 2.565 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1O)CC2=O 14728066 FQGBGNHGEUOZIW-CQSZACIVSA-N 302.282 2.519 0 1 DFAF biogenic CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1CC(=O)Nc1nccs1 25428142 AWZUGSWVXZSCEM-DGCLKSJQSA-N 321.446 2.756 0 1 DFAF biogenic CCCNC1=N[S@@](=O)N=C1Nc1cc(Cl)cc(Cl)c1 299804566 GCDYCARUWWTREO-LJQANCHMSA-N 319.217 2.794 0 1 DFAF Cc1csc2c(O[C@@H]3CCNC3)nc(-c3ccncc3)nc12 653676843 ZPRMQHLAOMRHMH-GFCCVEGCSA-N 312.398 2.802 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1C[C@H]1C(=O)OCC)CC2=O 587486375 ZMEKQCJFNXFDPO-IOASZLSFSA-N 318.369 2.878 0 1 DFAF O[C@@H](c1nc2ccc(Br)cc2[nH]1)C1CCOCC1 586913883 SBKSSIXOAVALEQ-GFCCVEGCSA-N 311.179 2.785 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](C2)C3=O 587444125 SICHWRBETKLZLC-KPZWWZAWSA-N 312.321 2.898 0 1 DFAF COC(=O)c1cc2[nH]c(C(=O)CCc3ccccc3)nc2cn1 587953219 GCBHWAUIXXAHJN-UHFFFAOYSA-N 309.325 2.560 0 1 DFAF C[C@@H]1OCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587618962 VTNULDKFWLUEAL-GEWABHDNSA-N 312.321 2.901 0 1 DFAF N[C@H](c1nc2cccc(C(=O)O)c2[nH]1)c1ccc(F)cc1F 587151551 SIGZUJZSGMIJPO-LBPRGKRZSA-N 303.268 2.587 0 1 DFAF CC[C@@H]1CNC(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587521415 CCWIPDNBRQWOQN-BFUOFWGJSA-N 313.397 2.816 0 1 DFAF CN(C)c1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)nc1 587194728 MGXSYWUHAJUYTA-UHFFFAOYSA-N 300.293 2.528 0 1 DFAF CN(C)C(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503083 HDXBMMNXBQZEMF-SFHVURJKSA-N 301.386 2.768 0 1 DFAF CC[C@@]1(c2cn(C)nc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433227 WPTHUTKRENQGMQ-FZKQIMNGSA-N 312.369 2.790 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1coc(C)n1 963611210 QMBIRCRIUMDMKW-BMLIUANNSA-N 302.374 2.798 0 1 DFAF CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](C)[C@H]1CCCO 12482233 QHEVYPRSXCUAOW-JCKWVBRZSA-N 319.401 2.927 0 3 DFAF CC1(C)C[C@H](N)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531571 FIMGMQVVWXBPBW-LNMJFAINSA-N 322.493 2.684 0 1 DFAF biogenic COc1cc2c3c(c1OC)[C@]1(CCC=C[C@@H]1O)C[C@@H]3N(C)CC2 14559059 SWVBJVFCHJFRAZ-ZUEVXXBESA-N 315.413 2.585 0 1 DFAF biogenic COc1cc(O)c(OC)c2c1[C@@H]1COc3cc(O)ccc3[C@H]1O2 14763533 ANISVKAXQQBELV-ZUZCIYMTSA-N 316.309 2.725 0 1 DFAF biogenic O=C1NC(=O)/C(=C\c2ccc(OCCCc3ccccc3)cc2)N1 203420748 CAOXLVOVQJMPQT-GHRIWEEISA-N 322.364 2.879 0 1 DFAF CCCC(=Cc1ccccc1OC[C@H](O)CNC(C)C)CO 1857533918 BHKMQOUEAZCGNV-QGZVFWFLSA-N 307.434 2.600 0 1 DFAF FC(F)(F)c1cccc(Cc2cc3c(nn2)CCNCC3)c1 1857590874 WPJRCZGBYFSZNO-UHFFFAOYSA-N 307.319 2.774 0 1 DFAF NC(=O)c1cc2ccccc2n1-c1cccc(/C=C/C(=O)O)c1 1857633335 RPUIGUJEEPYAER-CMDGGOBGSA-N 306.321 2.827 0 1 DFAF O=C(C[C@@H]1c2ccccc2-c2cncn21)NCc1ccc(O)cc1 1857647382 NBUJKPAFUKZFGW-QGZVFWFLSA-N 319.364 2.865 0 1 DFAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)c1ccc(F)c(Cl)c1 61908050 TWGZDMKGJGZNCC-OAHLLOKOSA-N 312.772 2.608 0 3 DFAF CCn1c(-c2nonc2N)nc2c(Oc3ccccc3)nccc21 28464232 IDWNTTNNMPLDJW-UHFFFAOYSA-N 322.328 2.876 0 1 DFAF CC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(CO)OC(=O)C[C@H]2C1(C)C 33833972 MEOOEKUHUBRFQB-IYOUNJFTSA-N 322.401 2.535 0 1 DFAF biogenic,in-vitro C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC(C)(C)CCc1ccccc1 148983178 BNISXMVXUNNFDM-GXTWGEPZSA-N 305.374 2.686 0 1 DFAF COc1ccc([C@@H](O)[C@H](c2ccc(OC)cc2)[C@H](C)O)cc1 85980891 KKTBJMXEKPXZHK-UYHISHBKSA-N 302.370 2.902 0 1 DFAF in-man COc1cc(-c2cc(C)c(=O)n(C)c2)cc(C)c1CN(C)C 653872492 CFVUVLLRTJBZEW-UHFFFAOYSA-N 300.402 2.739 0 1 DFAF CCCCOC(=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440386 GRENXSMNNHLRQS-SJKOYZFVSA-N 304.342 2.545 0 1 DFAF Oc1nc(O)c2ccc(CCc3ccc(Cl)cc3)nc2n1 587369128 WCFIOYQWJWNBFH-UHFFFAOYSA-N 301.733 2.875 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CC1CCN(C)CC1)[C@@H](C2)C3=O 587439942 XSERNVCDQJRENL-CABCVRRESA-N 301.386 2.543 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(Cl)nn1)[C@@H](C2)C3=O 587421567 QATXJXOUGIJGNL-QFYYESIMSA-N 316.744 2.801 0 1 DFAF CCCOC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439411 AJHUOQXDBWEVHN-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF Oc1nc2cc3nc(-c4ccc(Cl)nc4F)[nH]c3cc2[nH]1 587178195 UWXHYQPMYFOVBJ-UHFFFAOYSA-N 303.684 2.999 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2cccc(C(=O)O)c2[nH]1 587118582 RRHZJKVGJJBVTK-UHFFFAOYSA-N 310.235 2.680 0 1 DFAF O=C1COc2cc3[nH]c(-c4ccc(O)cc4Cl)nc3cc2N1 587056032 YKIOKARJETTXFV-UHFFFAOYSA-N 315.716 2.920 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc[nH]n1 587595422 NXSWDJWSWWAOLK-PBHICJAKSA-N 308.293 2.818 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@@H]2c1cc2n(n1)CCCO2 963259645 SEHUWAOCKKBMFT-MRXNPFEDSA-N 319.792 2.563 0 1 DFAF COc1ccc(-c2nc(-c3ccccc3)nc(N)c2CN)cc1 14948312 XMHIAHPJCUPHGD-UHFFFAOYSA-N 306.369 2.860 0 1 DFAF O=C(c1cc(-c2cc(F)cc(F)c2)co1)N1C[C@H]2CNC[C@@H]2C1 169711202 VQARKUIJPANZHP-CHWSQXEVSA-N 318.323 2.516 0 1 DFAF CCCCOC(=O)NCCCC(=O)NCCc1ccccc1 1857559317 XYCWTCVKWBJMEW-UHFFFAOYSA-N 306.406 2.652 0 1 DFAF O=S1(=O)CC[C@@H](NC2c3ccccc3Oc3ccccc32)C1 28236251 BWYGEIQSQHVWPJ-GFCCVEGCSA-N 315.394 2.658 0 1 DFAF Nc1ccccc1S[C@H]1CC(=O)N(Cc2ccccc2)C1=O 280113 GLMIUBIHXDVCBI-HNNXBMFYSA-N 312.394 2.689 0 3 DFAF CCOc1ccccc1[C@@H]1C2=C(O)CCCC2=Nc2nnnn21 103884214 YVYNDMZXQRVJEY-OAHLLOKOSA-N 311.345 2.743 0 1 DFAF CNC(=O)Cc1c(C)nc2c(OCc3ccccc3)cccn12 28003973 QSDSZUVMNYQYOZ-UHFFFAOYSA-N 309.369 2.510 0 1 DFAF CCC(=O)N1CC[C@@](C)(C(=O)Nc2nccc3ccccc23)C1 61897053 BYAKOCLJXKHXNJ-GOSISDBHSA-N 311.385 2.822 0 3 DFAF Cn1cc(C(=O)c2nn(-c3ccccc3)nc2N)c2ccccc21 71296580 PLQNXHHKGYMJSR-UHFFFAOYSA-N 317.352 2.572 0 1 DFAF C[C@H]1[C@@H]2Cc3cc4nc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1 40395429 LRRPHMNOMKANOC-OPURJYLOSA-N 323.440 2.857 0 1 DFAF Nc1nc(N)c2c(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2 144125963 HFOHKASKXGZEJL-UHFFFAOYSA-N 324.215 2.506 0 1 DFAF CO[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)O)[C@H]2C(=O)O 263590891 ASGRTYKWASRDOG-CYJAXWMASA-N 324.332 2.708 0 3 DFAF CCOC(=O)[C@@H]1[C@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587398554 FDMYLSNMKWHBSK-KKUMJFAQSA-N 317.385 2.746 0 1 DFAF COc1ccc(CCCc2nc3c(N)ccnc3[nH]2)cc1OC 587926387 YLPSVPHTZXLBEE-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF CO/C(=C\N(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508773 BSMNXQLDLLHHRK-FDIDWWNZSA-N 301.386 2.949 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccnn1C)CC2=O 587478590 SNRZSZFKAJTFEW-QGZVFWFLSA-N 300.358 2.959 0 1 DFAF OCc1ccc(F)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587141047 VMKMEGJRXJRPOW-UHFFFAOYSA-N 312.226 2.622 0 1 DFAF C[C@@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)n1cc(Cl)cn1 587079627 LPDBNDLIQHTTFS-YFKPBYRVSA-N 316.674 2.783 0 1 DFAF C[C@H](CCc1nc2cc(Br)cnc2[nH]1)CC(=O)O 587961377 SOABERLSLDIAFE-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Cc1ccc2c3c(ccc(N(C)Cc4ccnnc4)c13)N=C2N 13741459 HTFYATMTEQCAPK-UHFFFAOYSA-N 303.369 2.925 0 1 DFAF N=C(NCc1ccccc1)[C@@H]1CCC(=O)N1Cc1ccccc1 1857559632 PYRCXZXJKPGFKK-KRWDZBQOSA-N 307.397 2.945 0 1 DFAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C[C@@H]4COC(=O)N4)cc32)C1 102994978 JLDUTSKKXXJGGG-MCIONIFRSA-N 313.401 2.626 0 1 DFAF CCOC(=O)C1=C(S(=O)(=O)Nc2ccccc2)CCCC1 28637608 JFDHANUKNFJNMM-UHFFFAOYSA-N 309.387 2.820 0 1 DFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3CCC[C@@H]3[C@@H]2[C@H]1C 2356673587 QOGDMMIESMJKJI-ZRJCITRHSA-N 319.401 2.585 0 1 DFAF O[C@]12COc3cc4occc4cc3[C@H]1Oc1cc3c(cc12)OCO3 14612776 QVTNCCTYKIEOIS-MSOLQXFVSA-N 324.288 2.875 0 1 DFAF biogenic Cc1c(Br)c(=O)oc2c(C=O)c(O)c(F)cc12 221057262 SXGCAXPMWPSLBL-UHFFFAOYSA-N 301.067 2.521 0 1 DFAF CN1CCN(c2snc3cc(-c4cccnc4)cnc23)CC1 299852419 RQOPSAHWTQBVPT-UHFFFAOYSA-N 311.414 2.505 0 1 DFAF COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O 473155193 QBAURLSDGDQXQA-SOFGYWHQSA-N 314.337 2.906 0 1 DFAF Cc1ccc(-c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2)o1 653842828 HJZUMFPLMMDYPJ-UHFFFAOYSA-N 321.340 2.731 0 1 DFAF COCc1nc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1 587413029 LHSCLNDJRNMJFP-ZDUSSCGKSA-N 304.371 2.887 0 1 DFAF FC(F)C(F)(F)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587088870 DNWWIPWFFWWMQE-UHFFFAOYSA-N 317.286 2.752 0 1 DFAF CNc1c(F)cccc1-c1nc2c(S)nc(S)nc2[nH]1 587135447 AVNPHQZSHQCNJE-UHFFFAOYSA-N 307.379 2.778 0 1 DFAF O=C(c1cc(Cl)ccn1)n1ncc2ccc(Cl)cc2c1=O 587651710 OKCUFDZKQHSTER-UHFFFAOYSA-N 320.135 2.787 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](CC)([C@H](F)C(=O)OC)CC2=O 587464696 WEUBIAQWIYYKTK-NVXWUHKLSA-N 324.348 2.970 0 1 DFAF CC[C@H](C)C[C@@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)N1C 14587339 QVWGWRONIOQVTO-CXMBCZLWSA-N 313.401 2.543 0 1 DFAF biogenic Cn1c2c(c3ccccc31)[C@H]1CCCC[C@H]1[C@@H]1C(=O)NC(=O)[C@H]21 17192339 SKKYVSNEQAPJDQ-OJXGSEEGSA-N 308.381 2.822 0 1 DFAF Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12 3814972 MOIOQFQHLYFHRU-UHFFFAOYSA-N 314.780 2.763 0 1 DFAF CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](C(C)C)N2 6785289 SQWYGHOODAPNTO-HNNXBMFYSA-N 303.406 2.851 0 1 DFAF O=C1O[C@H](c2ccccc2)C(=O)N1CCNc1ccc(F)cc1 103208618 OOABNOYHGDFZSJ-OAHLLOKOSA-N 314.316 2.958 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356597087 UFGLFVVFQFFPSV-GIKDXFFASA-N 308.462 2.722 0 1 DFAF CCCC[C@@H](O)C=C(C)C=CC=CC(=O)N1CCC[C@@H]1CO 2356685752 DBHVIZGJTLWNTC-IAGOWNOFSA-N 307.434 2.580 0 1 DFAF COc1ccc([C@H]2CNC[C@H](c3ccc(O)cc3)O2)cc1OC 13385567 GYSLLZNELIMPOS-QZTJIDSGSA-N 315.369 2.812 0 1 DFAF biogenic COc1cc2c(cc1O)[C@H]1COc3cc(OC)c(O)cc3[C@@H]1O2 14763347 RIVCVLWKSXZCKZ-QGHHPUGFSA-N 316.309 2.725 0 1 DFAF biogenic O=C1c2ccc(N3CCCC3)cc2-n2c1nc1ccccc1c2=O 95603643 PNHCTJJOXNZZFK-UHFFFAOYSA-N 317.348 2.530 0 1 DFAF O=C(O)c1ccccc1-c1ccc(CN2CC[C@@H](CO)C2)cc1 299851123 YAVAZXMDAJPZNP-OAHLLOKOSA-N 311.381 2.866 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](C)Nc2ccccc21 587401568 SHXOBADHIRYUTN-WYRIXSBYSA-N 322.364 2.821 0 1 DFAF COc1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1 586967607 BSHZTHJBYMKJHL-UHFFFAOYSA-N 315.354 2.957 0 1 DFAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1C[C@@H]1C(=O)OCC)CC2=O 587486380 ZMEKQCJFNXFDPO-WWGRRREGSA-N 318.369 2.878 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3sc(N)nc31)O2 587415498 UDNVOKXLWACBHW-MRXNPFEDSA-N 315.398 2.813 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(C)ccnc3[nH]1)C2 587247282 OLSUOYIZEGBCQN-SFHVURJKSA-N 308.385 2.618 0 1 DFAF COC(=O)c1cccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12 587134270 DNJPYINQOUJMJH-UHFFFAOYSA-N 303.268 2.877 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn[nH]c2)N1 587789919 BWQGWZYISMUWLD-UHLUBPPHSA-N 310.170 2.935 0 1 DFAF CCc1c(C)nc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc1O 12640426 AHTZKKXJJJAIHW-PHIMTYICSA-N 323.462 2.935 0 3 DFAF Cc1cc(Nc2ccccc2CNCCCN(C)C)n(C)n1 169326538 OTPSXLPWVIIAME-UHFFFAOYSA-N 301.438 2.513 0 1 DFAF N=c1ncc2cc(-c3ccccc3-c3cccnc3)c(N)nc2[nH]1 1857602593 PGVJESMCPBRKFE-UHFFFAOYSA-N 314.352 2.749 0 1 DFAF Cn1nc(C2CC2)c2ccc(N=c3[nH][nH]c4cccnc34)cc21 1857650462 KFHLKGASZJEOJF-UHFFFAOYSA-N 304.357 2.888 0 1 DFAF COC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1 3956292 UIWUVOLTFDUWIJ-UHFFFAOYSA-N 309.435 2.588 0 1 DFAF Cc1noc(-c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)n1 28522784 AFGHIKCFBLTHES-UHFFFAOYSA-N 318.336 2.872 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 118931204 TYHNGTCXXWHNPE-OWAGKJBXSA-N 306.446 2.930 0 1 DFAF CC(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1 27194212 NTBXYKSVKYCXHO-GOSISDBHSA-N 316.445 2.820 0 1 DFAF CCSCCCn1c(N2CCN(C)CC2)nc2ccccc21 38142536 OVLKRWBEMRCJCA-UHFFFAOYSA-N 318.490 2.931 0 1 DFAF Cn1c(N)cc(=O)nc1SCc1ccc(C(C)(C)C)cc1 73222304 QOAPJNVJJCANJV-UHFFFAOYSA-N 303.431 2.952 0 1 DFAF Cc1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1 35929469 SOGLIJJXPISIRD-UHFFFAOYSA-N 310.425 2.981 0 1 DFAF O=C(c1cccs1)N1C[C@H]2C(c3ccc(F)cc3)=NO[C@H]2C1 74376951 UGMZLCQFOZSOCY-OLZOCXBDSA-N 316.357 2.762 0 3 DFAF Oc1c(-c2nc(CCc3ccccc3)n[nH]2)ncc2cccnc12 40423848 PSRDISVBQDUASD-UHFFFAOYSA-N 317.352 2.906 0 1 DFAF c1ccc(CNc2ccnc(-n3cnc4ccncc43)n2)cc1 40753808 HLJFSZSPYMQRSO-UHFFFAOYSA-N 302.341 2.823 0 1 DFAF COC(=O)Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 84668744 DTZCUIZQINNRNW-UHFFFAOYSA-N 310.305 2.881 0 1 DFAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(O)cc12 142034178 DRGANSOIESOOTK-BOPWJTLDSA-N 324.424 2.740 0 1 DFAF CC(C)n1nc(-c2cc(C(C)(C)C)on2)c2c(N)ncnc21 653769985 PVILOETVWWGWOA-UHFFFAOYSA-N 300.366 2.942 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3nc(N)oc3c1)O2 587389560 LIEDDJAVKPVUFR-AWEZNQCLSA-N 309.325 3.007 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 587446895 HOGGFSGFIJSKKX-YNLWJDMBSA-N 320.388 2.959 0 1 DFAF CNc1c(F)cccc1-c1nc2nc(Br)c[nH]c-2n1 587135513 FJUQBYVBAQPGLZ-UHFFFAOYSA-N 322.141 2.915 0 1 DFAF CCN(CC)S(=O)(=O)c1ccc2nc(C3CCC3)[nH]c2c1 586884946 SILXOUGKEKAKCP-UHFFFAOYSA-N 307.419 2.861 0 1 DFAF CCOCc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)o1 586902121 ACSRLSTXEAILBE-UHFFFAOYSA-N 308.388 2.727 0 1 DFAF COC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587405316 VTYIPFMEVZMHOX-AWEZNQCLSA-N 301.298 2.663 0 1 DFAF Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c(O)cn1N 958043843 SMZDMIFZXWANFW-UHFFFAOYSA-N 306.778 2.934 0 1 DFAF Cc1nn(C(C)C)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962916414 DJFRHGSPKQQHAW-HOTGVXAUSA-N 317.364 2.600 0 1 DFAF COc1cccc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1C 962928772 SPOWKGURERUTHV-LJQANCHMSA-N 324.424 2.941 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@H](C(=O)c3ccccc3)c3cccc1c32 963035119 ZBRHABPTUGQFJA-SCLBCKFNSA-N 306.365 2.664 0 1 DFAF O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1 146579015 KLXSSSNBZFSVGC-UHFFFAOYSA-N 315.716 2.992 0 1 DFAF O=C1O[C@@]23C[C@@H](C=CC2=C1[C@@H](O)c1ccccc1)N1CCCC[C@@H]13 1772639971 GUUXNTATLNGRPW-BIJSTVTOSA-N 323.392 2.509 0 1 DFAF COc1ccc2c(c1)C1=C(c3ccccc3)C(=O)O[C@H]1C[C@H]2O 169328368 PNRSDASMCVWNMM-CVEARBPZSA-N 308.333 2.969 0 1 DFAF N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1 53684052 WQRZZKAHRWPIFX-INIZCTEOSA-N 303.427 2.811 0 1 DFAF in-vivo Cc1ccccc1-c1nnc(NC(=N)NC[C@@H]2CCCO2)s1 28008292 HHYHXGQCJQYTRM-NSHDSACASA-N 317.418 2.629 0 1 DFAF O=c1c2cc(N3CCOCC3)ccc2sn1-c1ccccc1 66129199 SPHZYMQYOIPJRP-UHFFFAOYSA-N 312.394 2.889 0 1 DFAF Cc1ccc(C)n1CCC(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 2356679920 MLEIDFQSZJCXAF-ROUUACIJSA-N 317.477 2.876 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 2356697277 OKDVBPWJMVNNOY-IJEWVQPXSA-N 309.523 2.904 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 261170021 SSQDVMAIIMMISV-PYDGQJSKSA-N 309.409 2.994 0 1 DFAF N[C@@H]1CC[C@H](Nc2ccnc(O)c2-c2nc3ccccc3[nH]2)C1 653723515 GMTXEZWQBHUPTQ-MNOVXSKESA-N 309.373 2.622 0 1 DFAF COC(=O)Nc1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cn1 587244817 LGIGBOKWGWAYQC-UHFFFAOYSA-N 308.301 2.680 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](C(=O)O)CC1)O2 587402817 CRRARPQIRNEHPO-DIFFPNOSSA-N 303.358 2.946 0 1 DFAF CN[C@@H](c1cccnc1)c1nc2cc(OC)c(Cl)cc2[nH]1 587225036 VGIGRLKIFNCTHK-AWEZNQCLSA-N 302.765 2.929 0 1 DFAF CCOC(=O)Cc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086122 SPSKAXMWJGYZDN-UHFFFAOYSA-N 316.748 2.779 0 1 DFAF OCc1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587035892 VUOHSQKYJRMZPG-CQSZACIVSA-N 300.383 2.973 0 1 DFAF CCOC(=O)Cc1ccc2nc([C@H](C(C)C)N(C)C)[nH]c2c1 587199190 ZAUPVSUWKJYXJK-INIZCTEOSA-N 303.406 2.927 0 1 DFAF Oc1ccc2c(c1)[C@H](c1cnn(-c3ccc(F)cc3)c1)NCC2 963329545 OIPBRZQBPPPZTR-SFHVURJKSA-N 309.344 2.952 0 1 DFAF NC(=O)c1cccc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1 1772636539 BVMMXDPNJVFASA-IJEWVQPXSA-N 311.360 2.595 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@@H]2CC[C@H]1N(C)C2 13586861 FHXPPFXANSSYNK-JBCWJZNQSA-N 324.808 2.570 0 1 DFAF COc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1 13761043 GNPGYSPKCSSKDQ-UHFFFAOYSA-N 322.412 2.503 0 1 DFAF S=C(NCc1ccccc1)N1CCC(c2c[nH]cn2)CC1 13808023 LXIIQVGCDOSCGF-UHFFFAOYSA-N 300.431 2.664 0 1 DFAF CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)nc2cnccc21 13824869 CZYVZDAQWUZBES-UHFFFAOYSA-N 314.776 2.840 0 1 DFAF COc1ccc([C@@H]([C@@H](C)O)[C@@H](O)c2ccc(OC)cc2)cc1 14828288 KKTBJMXEKPXZHK-PJSAGSTRSA-N 302.370 2.902 0 1 DFAF endogenous,in-man Cc1ccc(NNC2=CS(=O)(=O)N(C)c3ccsc32)cc1 169689565 PINGCWCHGFCBKX-UHFFFAOYSA-N 321.427 2.751 0 1 DFAF O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccn1 205323804 HZCGREABLMJKGL-UHFFFAOYSA-N 320.352 2.518 0 1 DFAF O=C(O)CSc1nnc(COc2cccc3ccccc23)o1 422853 FKMCNIZNNRWFOL-UHFFFAOYSA-N 316.338 2.979 0 3 DFAF CN(C)Cc1ccc(CNCc2cnn(-c3ccccc3)n2)cc1 7736225 FNPQROHFDGOBPL-UHFFFAOYSA-N 321.428 2.619 0 1 DFAF CN(C)c1ccc(C(=O)NCCCCCC[C@@H](O)N=O)cc1 100032288 MXWDXXXCTLNLQS-OAHLLOKOSA-N 307.394 2.518 0 1 DFAF in-vivo CC(=O)NCn1cc(-c2ccc(-c3ccc(O)cc3)cc2)c(=O)o1 28524184 ZLCSWSSLDTVGMH-UHFFFAOYSA-N 324.336 2.575 0 1 DFAF COc1ccc([C@H](C)C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)cc1 102050124 VZQHPEXVJMIOGM-QEJZJMRPSA-N 303.402 2.967 0 1 DFAF COc1cc(O)cc2c1[C@H](OC)Oc1cc(C)cc(O)c1C2=O 2356720395 YYAPXRAIIZQCPR-QGZVFWFLSA-N 316.309 2.683 0 1 DFAF NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 36124449 ADMFLILDQJSEIK-UHFFFAOYSA-N 308.389 2.702 0 1 DFAF CCN(CC)C(=O)C[C@@]1(C)N=C(c2ccccc2Cl)N(C)O1 74373954 GIUSHZVJXGBEFI-INIZCTEOSA-N 323.824 2.938 0 3 DFAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(n2cccn2)CC1 43118412 PGDZKICIZRFRTP-SJORKVTESA-N 310.401 2.786 0 1 DFAF O=C(c1ccc2ncsc2c1)N1CCCN2CCC[C@H]2C1 84726209 YLUGEXGADMOKOT-ZDUSSCGKSA-N 301.415 2.607 0 1 DFAF FC(F)(F)c1ccccc1NC1CCN(c2nccnn2)CC1 199822020 QQVCHWVVWPXQAB-UHFFFAOYSA-N 323.322 2.971 0 1 DFAF COc1cc2c(c3oc(=O)ccc13)[C@@H](OC(C)=O)CC(C)(C)O2 40834456 CPPZRVRRZJACSL-ZDUSSCGKSA-N 318.325 2.967 0 1 DFAF CCCCNC(=O)OCCn1sc2nc(C)cc(C)c2c1=O 96910916 BRLFAAWQWOKPGI-UHFFFAOYSA-N 323.418 2.601 0 1 DFAF Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)[C@@H]1O2 474605227 FYPXWPYCSGGAGC-SFHVURJKSA-N 321.336 2.545 0 1 DFAF COc1cccc(CCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587930409 FKNSPBCHSCEAHA-UHFFFAOYSA-N 323.352 2.688 0 1 DFAF C[C@H](CCc1nc2cncc(Br)c2[nH]1)CC(=O)O 587961829 YLJXTNKCWPMRMD-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(n3cnnc3)CC1)O2 587390400 MSPMVXSIICQZHL-UHFFFAOYSA-N 312.373 2.688 0 1 DFAF O=C(NCc1nc2ccc3c(c2[nH]1)CCCC3)c1cscn1 587028463 PPIBXVGKLVEKIV-UHFFFAOYSA-N 312.398 2.828 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cccc(F)c21 587387825 XJAGZBNRYFQVQF-KRWDZBQOSA-N 312.300 2.529 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3sc(N)nc31)O2 587415497 UDNVOKXLWACBHW-INIZCTEOSA-N 315.398 2.813 0 1 DFAF Nc1cnnc(-n2nc3cc2Oc2ccc(F)cc2-3)c1Cl 587874074 PJGLTWYRJCYJPY-UHFFFAOYSA-N 303.684 2.810 0 1 DFAF C[C@H](F)[C@@H](N)c1nc2cc(Br)c(F)c(F)c2[nH]1 587126807 ZBYSCECGQGVGKQ-FIQSIYOXSA-N 308.101 2.961 0 1 DFAF CCCCCC[C@@]1(C(=O)O)NCCc2c1c(C(C)C)nn2C 962920321 RMJZXFQIXIHICB-QGZVFWFLSA-N 307.438 2.940 0 1 DFAF Cc1cc2c(cc1F)[C@]1(CCCC[C@H]1[C@H]1COCCN1)NCC2 962370707 DKBRJVBGSWEUOY-KFKAGJAMSA-N 318.436 2.654 0 1 DFAF CCc1n[nH]cc1[C@H]1NCCc2cnc3c(OC)cccc3c21 963050857 DFKKBYWMLUIZRR-GOSISDBHSA-N 308.385 2.764 0 1 DFAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccccc1Cl 1772598206 ALKFTNASVMVEAM-AJABAVSMSA-N 314.772 2.720 0 1 DFAF COc1cccc(-n2nc3c4cc(OC)ccc4[nH]cc-3c2=O)c1 1772645098 IYCCQXYWDZSKBI-UHFFFAOYSA-N 321.336 2.836 0 1 DFAF CN(C(=O)Cc1ccccc1N)[C@H]1CCCC[C@@H]1N1CCCC1 5596315 BVFUOYBDDLWVSR-ROUUACIJSA-N 315.461 2.677 0 1 DFAF COC(=O)[C@@H](C(C)=O)[C@H]1c2ccccc2C=C(C)N1C(=O)OC 13817852 HJECTSCQBYPVQW-LSDHHAIUSA-N 317.341 2.549 0 1 DFAF CC(=O)Nc1sc2c(c1-c1ccc3[nH]cnc3c1)CCNC2 169303630 PUGDNFRBFRTZPX-UHFFFAOYSA-N 312.398 2.896 0 1 DFAF CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccn[nH]1 205440336 KEGHRVHPKHEBNY-UHFFFAOYSA-N 311.345 2.563 0 1 DFAF N/C(=N\N=C(\S)Nc1ccc(Cl)cc1)c1ccccn1 5521834 SKBANRHARUJAJC-UHFFFAOYSA-N 305.794 2.753 0 1 DFAF CC(C)CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1 3955855 ZIAQAHHBOSOTPA-UHFFFAOYSA-N 317.477 2.999 0 1 DFAF COCCCNc1ncnc2onc(-c3ccc(F)cc3)c12 8583785 QUNBPHCUBJVPSQ-UHFFFAOYSA-N 302.309 2.872 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1ccccc1N 100025662 YIRWRFQFYVRQPJ-NWCRWOLESA-N 316.357 2.690 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cccc3c1CC(C)(C)O3)C2 26956001 ZNUJVXOGMPLXNC-AGUYFDCRSA-N 314.429 2.755 0 1 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@@H]1O)[C@H]32 2356477920 MLUWIHFRNPEMDX-INDMIFKZSA-N 312.413 2.596 0 1 DFAF Cn1c(=O)c(C2=NN[C@@H](c3ccccc3)C2)c(O)c2ccccc21 3846514 XAXYBVDFZCWZPM-CQSZACIVSA-N 319.364 2.683 0 1 DFAF biogenic NCCN1C(=O)S/C(=C\CCc2c[nH]c3ccccc23)C1=O 73199367 IEUURFTZWAFWRZ-AUWJEWJLSA-N 315.398 2.639 0 1 DFAF Nc1ncnc2c1nc(Br)n2[C@@H]1C[C@H]2CC[C@@H]1C2 72110946 DDPCCLIBFYPSAS-XLPZGREQSA-N 308.183 2.532 0 1 DFAF COc1ccc([C@](C)(O)c2ncnc3c(OC)cccc23)cc1 1911574913 KXUMJXOMXNBWHU-SFHVURJKSA-N 310.353 2.903 0 1 DFAF C[C@@]12CC[C@@H]3[C@H](CC[C@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 40449298 RNJIKXUNSNWFNJ-RCGPORILSA-N 318.461 2.609 0 1 DFAF CC[C@@H]1C[C@@H]2[C@H](O)C(=O)n3c4c(c5ccccc53)CCN(C1)[C@@H]42 137768693 CFGWIGBXBJVRDV-ZHPMQELBSA-N 310.397 2.601 0 1 DFAF COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC 40952679 QVZLKMLKJOKUHQ-UHFFFAOYSA-N 304.350 2.574 0 1 DFAF NCc1ccc2oc(=O)c(C(=O)Oc3cccc(F)c3)cc2c1 40859829 RECKRRCIZYXLNA-UHFFFAOYSA-N 313.284 2.610 0 1 DFAF CCN(C)C(=O)c1cnc(N2CCCCC2)nc1-c1ccco1 82143092 VAZKVVXJPHZZCD-UHFFFAOYSA-N 314.389 2.819 0 1 DFAF CC1(C)Cc2ccc(-c3cncnc3)cc2[C@]2(COC(N)=N2)C1 95603468 INXKKZAEXZKHNZ-GOSISDBHSA-N 308.385 2.656 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)O[C@@H](C)C1)CC2=O 587493197 SXZDBGSFMJXLDB-BTDLBPIBSA-N 304.342 2.774 0 1 DFAF NC(=O)Nc1cccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587242710 XUGPTDQDJRLBBD-UHFFFAOYSA-N 314.276 2.558 0 1 DFAF C[C@]1(c2ccc(O)c(F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962905197 WTXSDNJOAAWQBR-SUMWQHHRSA-N 319.307 2.533 0 1 DFAF CN1CN([C@H]2CC[C@H](CF)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772631404 VQOZZRKULRLRAA-HAQNSBGRSA-N 316.380 2.892 0 1 DFAF CS[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)S[C@H]3C)cc21 13885757 WCUCXBDHUGVLOF-JKYUHCHBSA-N 321.427 2.766 0 1 DFAF CN(CCN1CCN(c2ccccc2)CC1)c1cccc(N)c1 169331909 DZYTXPVSIDUYRP-UHFFFAOYSA-N 310.445 2.527 0 1 DFAF Fc1ccc(-n2cc(-c3ccc([C@H]4CNCCO4)cc3)nn2)cc1 205118460 RWUOAMGBYFXZNG-GOSISDBHSA-N 324.359 2.734 0 1 DFAF Cc1ccc2nc(C)c(C(=O)NCCOCc3ccccc3)n2c1 1857637920 RNRBCQRYPFNVNQ-UHFFFAOYSA-N 323.396 2.898 0 1 DFAF O=C(NCc1ccc(O)cc1)[C@H]1CCC2=Nc3ccccc3CN21 1857767029 BNFGDXCADGZDPA-QGZVFWFLSA-N 321.380 2.717 0 1 DFAF O=C1CC[C@@]2(c3ccccc3)OC[C@H]([C@@H](O)c3ccccc3)N12 1616000 GTDYMQIQQZTEQW-NEWSRXKRSA-N 309.365 2.594 0 1 DFAF CCOC(=O)c1cc(NC(=O)Nc2nccs2)c(C)nc1C 3258207 FGIAPVJOUIJRLZ-UHFFFAOYSA-N 320.374 2.976 0 3 DFAF O[C@H]1CCCC[C@H]1N1CCC(O)(c2ccc(Cl)cc2)CC1 28237172 NSSLJNISPRCIIP-CVEARBPZSA-N 309.837 2.927 0 1 DFAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(Cl)nc1)CN32 100041740 GOJWRHCDABBPFH-GVZCPTRKSA-N 318.804 2.774 0 1 DFAF Cn1ccnc1[S@](=O)Cc1nc2ccccc2n2cccc12 28639211 JWKZUNIUQWLFQV-QFIPXVFZSA-N 310.382 2.529 0 1 DFAF NC(=O)c1cccc(-c2csc([C@@H](O)c3ccccc3)n2)c1 61906980 BGHASEXNPITGCE-HNNXBMFYSA-N 310.378 2.991 0 3 DFAF CC(C)(C)N1CN(c2ccc(Cl)cc2)C(N)=C2C=NN=C21 29042273 UKGGFGIPAZKIRC-UHFFFAOYSA-N 303.797 2.786 0 1 DFAF COc1cc2c(cc1O)-c1cc3cc(=O)c(OC)cc-3cn1CC2 2356830453 JINZPDPFJUIUQY-UHFFFAOYSA-N 323.348 2.899 0 1 DFAF CN1CCC(N(C)S(=O)(=O)c2cccc3ccsc23)CC1 73224898 CZNVPQZOZIPSFW-UHFFFAOYSA-N 324.471 2.616 0 1 DFAF CN(Cc1ccc(F)cc1)c1ccc2c(c1)OCC(=O)N2C 45497923 TWUKRCPAYYNAKL-UHFFFAOYSA-N 300.333 2.817 0 1 DFAF O=C(NC[C@@H](O)c1ccccc1)Nc1ccc2nnsc2c1 95582553 NNNVEMUGVAIONS-CYBMUJFWSA-N 314.370 2.546 0 1 DFAF Cc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587128047 FVSVZWAEHVFRMJ-UHFFFAOYSA-N 300.272 2.914 0 1 DFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CO 587858326 FBYBKBJKQAVCMI-UHFFFAOYSA-N 315.156 2.888 0 1 DFAF Nc1nccc2nc(-c3ccnc(Cl)c3Br)[nH]c12 586979087 GJHNTLOXHPWABJ-UHFFFAOYSA-N 324.569 3.018 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4cc(O)ccc41)[C@@H](C2)C3=O 587452423 UOBKAOUJJVKGPZ-HNAYVOBHSA-N 308.333 2.990 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H](O)C1)N(C)[C@H](C)C2 962623778 IUVKKSAELRXLSC-RVZJWNSFSA-N 305.418 2.710 0 1 DFAF O=C(O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1 13442416 AIDNQXLLHNXJPG-UHFFFAOYSA-N 306.318 2.650 0 1 DFAF CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@H]1C(=O)c1ccco1 169720086 FTGUDSHMMPMKBB-UONOGXRCSA-N 314.366 2.874 0 1 DFAF N#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1 1857566787 PPHZJOGUKRXUKE-MOPGFXCFSA-N 317.392 2.981 0 1 DFAF O=c1nc(Nc2nc3ccccc3[nH]2)[nH]c(O)c1-c1ccccc1 1642028 MPKAHQSTFDCVAM-UHFFFAOYSA-N 319.324 2.762 0 1 DFAF CCC=C[C@@H]1C[C@](O)(CC)[C@H]([C@]2(CC)OC(=O)C[C@H]2O)[C@H]1C 2356409889 VUYLBQKFSMHJLC-VWPYQMOUSA-N 310.434 2.823 0 1 DFAF CCCCNC(=O)[C@]1(C)CON=C1c1ccccc1OCC 2468118 SYDIQXBPZQLXCK-QGZVFWFLSA-N 304.390 2.742 0 1 DFAF COc1cc2c(cc1O)[C@H](OC)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@@H]21 2356445565 FROIJVWPOYZBHB-LAVFITLUSA-N 317.385 2.562 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)[nH]2)cc1 27877289 NLYYZWPKTIYUOI-UHFFFAOYSA-N 303.369 2.917 0 1 DFAF O=C(/C=C/c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1 103257434 IDBMRCDQLXFBKF-KZQNYRHTSA-N 306.409 2.921 0 1 DFAF CCOC(=O)/C=C/c1cc(C(=O)c2ccc(OC)cc2)cn1C 26730148 LDFGJUQBISMGDL-JXMROGBWSA-N 313.353 2.841 0 1 DFAF Cc1[nH]c2ccccc2c1CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 4452281 FGBXCVAUZMVXQU-WVMBZCLNSA-N 320.392 2.826 0 1 DFAF CCCc1cc(=O)c2c(Cc3ccc(O)c(=O)o3)cccc2o1 2356784590 PEXFARQLJXSALH-UHFFFAOYSA-N 312.321 2.995 0 1 DFAF COCCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 40876178 OHNIBFYMYVMUPX-UHFFFAOYSA-N 314.172 2.760 0 1 DFAF Cc1ncc(C)n2nc(-c3ccn4cc(C5CC5)nc4c3)nc12 149241482 KWHUYVCUMJDGOA-UHFFFAOYSA-N 304.357 2.933 0 1 DFAF Nc1cc(F)c(-c2nc3cc(Br)ncc3[nH]2)cc1N 587136229 LWJWZFIPHSGINO-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cnc1N)O2 587379869 LOAOREXPBYWXKD-CYBMUJFWSA-N 303.749 2.914 0 1 DFAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc3c(cc2[nH]1)OCCCO3 587962876 KMPIVAIDEBLQJA-QWRGUYRKSA-N 300.358 2.882 0 1 DFAF C[C@@]1([C@@]2(F)CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587508981 UUYNSSAUNISVTR-ZWKOTPCHSA-N 318.344 2.945 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@H](O)C2)N1 587832986 LRULIANNPTUKIJ-PWZJLYFZSA-N 312.182 2.639 0 1 DFAF CCN(CC)C1=NS(=O)(=O)C(C)=C1c1ccc(OC)cc1 13648817 DQXHZLVZYIHEAD-UHFFFAOYSA-N 308.403 2.510 0 1 DFAF N[C@@H](c1ccccc1)[P@@](=O)(O)[C@@H](O)CCc1ccccc1 169360921 VCTBVDPKHUCTNE-HZPDHXFCSA-N 305.314 2.866 0 1 DFAF CC1CCN(Cc2no[n+]([O-])c2-c2ccc(Cl)cc2)CC1 1857757839 JGMZMXGUIICPSQ-UHFFFAOYSA-N 307.781 2.860 0 1 DFAF CO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O 1860856 BBMGMJVPBGHYGA-ZDUSSCGKSA-N 310.762 2.902 0 1 DFAF CC(=O)OC[C@H]1O[C@@H](c2cc(C)cc(C)c2)C=C[C@@H]1OC(C)=O 13783124 ABCNEBFBABLZQF-FGTMMUONSA-N 318.369 2.794 0 1 DFAF CO[C@@H]1CN2CC[C@H]3C=C[C@H](OC)C[C@@]32c2cc(O)ccc21 14558647 NUUYSVVQANCQCR-OLUCIUBSSA-N 301.386 2.585 0 1 DFAF COc1cc2ncnc(-n3cnc4ccccc43)c2cc1OC 26652894 QSHKPSVOPHYTPT-UHFFFAOYSA-N 306.325 2.986 0 1 DFAF CCC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 27414714 CDISWMIAALSMLV-OHFALNGGSA-N 301.386 2.674 0 1 DFAF COC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28569877 GJJNMUARAIWGLZ-UHFFFAOYSA-N 320.348 2.840 0 1 DFAF O=C1C[C@H](c2cc3c(c(OC4CCCC4)c2)OCCC3)CN1 29549252 AEBMOHIQXLCEDW-AWEZNQCLSA-N 301.386 2.937 0 1 DFAF Cc1cc(=O)n2nc(COc3ccccc3Cl)sc2n1 66258394 OEWJJPDKISPFDY-UHFFFAOYSA-N 307.762 2.692 0 1 DFAF Cc1cnc(N2CCC(N3CCCC3)CC2)nc1NCC1CC1 82203058 IFDBJPTZBQGJSI-UHFFFAOYSA-N 315.465 2.672 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cnc3ccccc3c1O)C2 100743207 YQUHQGUROPITGF-VXGBXAGGSA-N 312.369 2.722 0 1 DFAF Cc1cccn2nc(CCc3nc(-c4cccnc4)c[nH]3)nc12 117851780 STBRMLWHJRWSQN-UHFFFAOYSA-N 304.357 2.608 0 1 DFAF CCCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1 149931197 MXYVDQRCHWCXPO-INIZCTEOSA-N 316.380 2.973 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2cc(F)cnc2[nH]1 586921894 HKAKVZGRSALJIN-UHFFFAOYSA-N 305.334 2.558 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2c(C)ccnc2[nH]1)C(C)C 586933950 ZVHFLGVDFGKJHU-LBPRGKRZSA-N 324.450 2.683 0 1 DFAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(N)ccnc2[nH]1 586962254 CRJCQEZLGKMBQN-VIFPVBQESA-N 316.390 2.588 0 1 DFAF Oc1nc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cs1 587018059 RVAATQARYRIIFC-UHFFFAOYSA-N 301.306 2.717 0 1 DFAF COc1cc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c2cn1 587162866 FMRXGMOZHIONSH-HNNXBMFYSA-N 300.337 2.757 0 1 DFAF CCOC(=O)CCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444109 YFUYOGIILIMZQQ-FZKQIMNGSA-N 318.369 2.935 0 1 DFAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(N)c(N)cc3[nH]2)cc1 587938108 SHHNSIBLXYDNEG-FVMDXXJSSA-N 312.373 2.573 0 1 DFAF Cc1cccc(NCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)n1 1772601945 NLRFVUMRYPVGPD-UHFFFAOYSA-N 323.352 2.855 0 1 DFAF O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(F)cc12 1772645385 XSSUSSFECNXHAZ-UHFFFAOYSA-N 302.349 2.950 0 1 DFAF O=C(c1ccccc1)N1CCC[C@@H](c2cc3ncccn3n2)C1 1857552516 GXMLCAAABYAZAI-OAHLLOKOSA-N 306.369 2.749 0 1 DFAF COc1ccc2c(c1)[C@H](C=Cc1ccccc1)[C@H]([C@@H](O)CO)O2 1857623248 UESHQFMAZLOOKG-VDZJLULYSA-N 312.365 2.606 0 1 DFAF CC(C)CNC(=O)C=CC=CCC[C@@H](O)C=CC=C[C@H](C)O 2356454798 YBWQRWPZQDEHEI-DLBZAZTESA-N 307.434 2.505 0 1 DFAF CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@](C)(O)C=C[C@H]1C(C)C 2356464580 OUCNKNHXKXRVQX-ZMSDIMECSA-N 310.390 2.692 0 1 DFAF CC[C@H](OC(=O)c1ccco1)C(=O)NCc1ccc(OC)cc1 1381017 HTBGYXWJDILLMP-AWEZNQCLSA-N 317.341 2.540 0 3 DFAF CCCSc1nc2n(-c3ccc(C)cc3)[nH]cc-2c(=O)n1 103693886 DSZBEEXUPKANKW-UHFFFAOYSA-N 300.387 2.871 0 3 DFAF CCCC[C@](O)(Cn1cncn1)C(=O)c1ccccc1Cl 26010213 PIYVIDGYKUICCT-HNNXBMFYSA-N 307.781 2.736 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]12C[C@]1(C)C[C@@H](O)C(C)(C)[C@@H]31 2356556593 HHWKNOVKWCABEV-PMNQJRGISA-N 322.489 2.968 0 1 DFAF N=C1c2cc(CO)cc(O)c2-c2c1c(O)c1c(O)cccc1c2O 2356607796 QPQYWTNFRCHZOO-UHFFFAOYSA-N 323.304 2.551 0 1 DFAF CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)C(C)C 31163833 LZPFFKBGBPBJAW-JSIGFUFCSA-N 309.406 2.554 0 1 DFAF in-vitro O=C(Cc1cccc(F)n1)c1cc(Oc2cncnc2)ccn1 96178186 KDJTZKUARIUNNZ-UHFFFAOYSA-N 310.288 2.623 0 1 DFAF COc1ccc(Oc2oc3cc(O)cc(O)c3c(=O)c2O)cc1 95486293 QDGRLOCDVWBEHZ-UHFFFAOYSA-N 316.265 2.711 0 1 DFAF biogenic,in-vitro CC1=C[C@H](O)[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(O)/C=C/C=C/C(=O)O 238787421 UIZBWUKMTZMEGS-GCCUXVDJSA-N 306.402 2.534 0 1 DFAF Cc1nccc(CN2Cc3nccn3C[C@H]2c2ccccc2)n1 257247260 IYEDNLBBTPWQPT-KRWDZBQOSA-N 305.385 2.739 0 1 DFAF Oc1ncnc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587086766 DYXRQHAKWBDHHT-UHFFFAOYSA-N 324.731 2.836 0 1 DFAF Cc1cccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc12 586951011 PYUPAFKWTWQVBK-UHFFFAOYSA-N 301.371 2.910 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(C)[nH]c(C)c1C=O)[C@@H](C2)C3=O 587439512 WDJCDXCJDBEMTN-KPZWWZAWSA-N 311.337 2.941 0 1 DFAF CCCCS(=O)(=O)N[C@@H](c1nc2c(C)nccc2[nH]1)C(C)C 586932832 JLOOEHHMLZYCLA-CYBMUJFWSA-N 324.450 2.683 0 1 DFAF CC[C@@]1(Cc2nc3c(N)ncnc3[nH]2)CC(=O)c2ccccc2C1 587961713 SVOVRIMRWOUCKW-SFHVURJKSA-N 321.384 2.703 0 1 DFAF CN[C@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587224904 SNVJOAGFOGUSBG-CYBMUJFWSA-N 318.283 2.588 0 1 DFAF CN(CCc1cccc(F)c1)[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]12 205440292 SGFPDDMJMPKKTB-ORSNQJTMSA-N 311.400 2.625 0 1 DFAF CC(C)n1nc(-c2cc(-c3cccs3)on2)c(C(N)=O)c1N 1772578439 OWIFLGHJXLNMTM-UHFFFAOYSA-N 317.374 2.529 0 1 DFAF CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(OC)cc1 13680758 OXLAVPAXRVTWSD-UHFFFAOYSA-N 316.386 2.556 0 1 DFAF O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12 13681108 JVMOCSXJYUVGSO-FZMZJTMJSA-N 319.792 2.629 0 1 DFAF COc1ccc2c3c(cn([C@@H]4CN5CCC4CC5)c(=O)c13)CCC2 13832782 XOGWRMMQVWMGET-MRXNPFEDSA-N 324.424 2.766 0 1 DFAF NC(=O)N(O)C[C@@H]1COc2ccc(Oc3ccccc3)cc2C1 13833894 VYHCNJDGKCKCIJ-GFCCVEGCSA-N 314.341 2.800 0 1 DFAF CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1 15933988 UZLVDCHPCBOEQX-HNNXBMFYSA-N 315.410 2.547 0 3 DFAF CCSCCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccccc1 169686753 ZOOFTBYQJWKLNI-KGLIPLIRSA-N 320.414 2.824 0 1 DFAF COC(=O)[C@H]1C[C@]2(C)C=C[C@H]1N(C(=O)OCc1ccccc1)C2 1654402 OYJSXSZEOKAQMT-DAYGRLMNSA-N 315.369 2.763 0 1 DFAF Cc1noc([C@H](C)NC(=O)c2ccc(Cl)cc2)c1C(=O)O 2356302107 MCOBCTDKDZGZHR-QMMMGPOBSA-N 308.721 2.826 0 1 DFAF CSc1nc2nc(C)c(C/C=C/c3ccccc3)c(=O)n2[nH]1 104001688 RQRFPTGLUBWWND-RMKNXTFCSA-N 312.398 2.704 0 3 DFAF CC(C)c1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1 103182306 COSZNSFYQLIOKB-UHFFFAOYSA-N 323.400 2.776 0 1 DFAF O=C(CNC1C2CC3CC(C2)CC1C3)NOCc1ccccc1 103236721 NGQAMCZTCMXKFT-UHFFFAOYSA-N 314.429 2.649 0 1 DFAF CCCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 45226593 PSFPZQYATAVMCY-UHFFFAOYSA-N 316.405 2.592 0 1 DFAF NC(=O)C[S@](=O)Cc1ccccc1Oc1ccc(Cl)cc1 84713264 DJFNUQKFNCWMTM-NRFANRHFSA-N 323.801 2.866 0 1 DFAF COc1cc2c3c(c1)O[C@](CN)(c1ccc(C)cc1)[C@@H](C2)C3=O 587432842 NFEKIRZNLADVKC-HNAYVOBHSA-N 309.365 2.605 0 1 DFAF CCNCCC(=O)n1nc(-c2cccc(F)c2)cc1OCC 587870298 DNQRDOXFVWOBFB-UHFFFAOYSA-N 305.353 2.728 0 1 DFAF COc1nccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12 587177777 ZFDVEYZOBSCYER-UHFFFAOYSA-N 313.336 2.768 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2ccc(F)c(Br)c2[nH]1 586900200 BAMUCNWSMQERIY-JTQLQIEISA-N 317.158 2.516 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc4c(c3O)CCCC4)nc2n1 587561792 VYTXLGTVWNTUDP-UHFFFAOYSA-N 309.325 2.687 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCCc4nc(O)ccc41)[C@@H](C2)C3=O 587437363 YWGSVMLQCUABRC-ORAYPTAESA-N 323.348 2.775 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)O)cc1O)O2 587404873 SNDFKOTYYOBRKX-OAHLLOKOSA-N 313.309 2.688 0 1 DFAF Nc1nc(O)c2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2n1 586897433 FEFSJFAIXUQAGA-UHFFFAOYSA-N 319.324 2.680 0 1 DFAF C[C@@]1(c2nccnc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587510277 KFIWFGDOBDUTBT-SFHVURJKSA-N 309.369 2.818 0 1 DFAF CC(C)(OC(C(=O)O)(c1ccccc1)c1ccccc1)C(=O)O 169343447 JLWMTGQQQPMKQB-UHFFFAOYSA-N 314.337 2.895 0 1 DFAF O=C1[C@H]2[C@@H]3C=C[C@H](CCC3)[C@@H]2C(=O)N1CCCCc1ccncc1 169304653 BHPDPZBEKYGROF-XSLAGTTESA-N 324.424 2.992 0 1 DFAF C[C@H]1CCCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1 201519 UDLQTYSTXZXFPK-NSHDSACASA-N 300.358 2.667 0 1 DFAF COC1=CC[C@@]23CCN(Cc4c2cc2c(c4OC)OCO2)[C@H]3C1 2356453303 UIWNRNBMLUGHJM-MAUKXSAKSA-N 315.369 2.574 0 1 DFAF CC(=O)Nc1ccccc1C[S@](=O)c1nc2ccccc2[nH]1 28226470 KOIBWWYCDBQWRO-JOCHJYFZSA-N 313.382 2.829 0 1 DFAF CCCC[C@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1 26008826 DSFPPUJPRUNVCI-HOTGVXAUSA-N 323.824 2.761 0 1 DFAF O=S1(=O)N=C(O)c2ccccc2N1Cc1cccc(Cl)c1 27754971 MWLVDWAYMWCZTD-UHFFFAOYSA-N 322.773 2.910 0 1 DFAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2ccnc2C(C)C)cc1 28764605 AKYFKJZJHKXCSJ-UHFFFAOYSA-N 324.384 2.806 0 1 DFAF O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1 34997829 HIXMVSBRCJHLQW-UHFFFAOYSA-N 317.352 2.949 0 1 DFAF O=C(c1ccc[nH]1)c1cc(Cl)ccc1NC(=O)[C@@H]1CCCN1 72102209 OEPCTRAUVSSYGN-AWEZNQCLSA-N 317.776 2.590 0 1 DFAF COc1ccccc1C(=O)c1sc(N2CCCC2)nc1N 73142384 JSXCDNQGJWOXRF-UHFFFAOYSA-N 303.387 2.565 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc(-c4ncc[nH]4)cc3)nc12 45245432 TZFGFYOHWMJQCL-UHFFFAOYSA-N 303.325 2.719 0 1 DFAF c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4cc[nH]n4)C[C@@H]32)nc1 96081934 QAPKAQISKWQVEG-ZMSDIMECSA-N 311.433 2.765 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@]43C)[C@@H]1C[C@@H](O)C2=O 255261395 QQIVKFZWLZJXJT-LHVZWHSTSA-N 304.430 2.850 0 1 DFAF CCO[C@@]1(c2cccc(OC)c2)SC=C(C)n2c1noc2=O 653890318 VEZHXJRRLTWVEZ-HNNXBMFYSA-N 320.370 2.648 0 1 DFAF O=C(Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1Cl 587368438 KBIZRMXBOORVAQ-UHFFFAOYSA-N 315.716 2.515 0 1 DFAF Nc1ncc(Cl)nc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 587087306 OAHDLYCBHBJVDK-UHFFFAOYSA-N 315.551 2.957 0 1 DFAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccnc(OC)c3[nH]2)cc1 587935838 JNGZAJNLMGDWTL-MEBBXXQBSA-N 313.357 2.812 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2O)N1 587833628 ORMXGPBSSIQXNQ-ULOPGQLASA-N 314.198 2.863 0 1 DFAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587233912 BUXLTNUFPYWHJA-RNFRBKRXSA-N 301.243 2.570 0 1 DFAF Fc1ccc(OCc2nc3nc(Br)c[nH]c-3n2)cc1 587168941 OIYWKNWAXDMSKT-UHFFFAOYSA-N 323.125 2.785 0 1 DFAF Cc1ccc2c(c1)NC(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587401199 QSLWMDXIBIBXEE-GOSISDBHSA-N 308.337 2.698 0 1 DFAF COc1cccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1O 587787885 ZUKHXLSFMLKRCK-UHFFFAOYSA-N 309.325 2.829 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)cnn1C)[C@@H](C2)C3=O 587419268 KSDYVRCOUFXJAS-BJOHPYRUSA-N 304.733 2.571 0 1 DFAF c1cncc(-c2noc(SCc3nc4cccnc4[nH]3)n2)c1 586966398 CZWNXRPENHTKGQ-UHFFFAOYSA-N 310.342 2.695 0 1 DFAF CC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C 13517841 FEZJCRRFSLCOIK-AWEZNQCLSA-N 314.422 2.718 0 1 DFAF COc1cc(N)cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 13561216 RJOHDVGCRNZWBE-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF COc1cc(O)c2c(c1)OC[C@H](Cc1ccccc1O)C2=O 1857752985 BBXGUMZXOKLOQY-NSHDSACASA-N 300.310 2.540 0 1 DFAF CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12 2356358910 ZRFNHBGRLCSQDP-CXUWRLRHSA-N 316.397 2.561 0 1 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](O)[C@H]1O)[C@@H]32 2356477921 MLUWIHFRNPEMDX-NCXUSEDFSA-N 312.413 2.596 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=O)NC2=O 6482560 IECROBYLYFHSPC-OVKDOBFJSA-N 317.429 2.563 0 1 DFAF CC[C@H](C)NC(=O)c1ccc(Br)cc1C(=O)O 103233770 BXOQGZOOEFBFJR-ZETCQYMHSA-N 300.152 2.676 0 1 DFAF c1c2c(cc3c1OCO3)[C@@H]1Cc3cc4c(cc3[C@@H](C2)N1)OCO4 101335369 QFWIRSVIYQGEPI-OKILXGFUSA-N 309.321 2.628 0 1 DFAF c1cc(OCc2ccc3ccccc3n2)cc(-c2nnn[nH]2)c1 28220416 ASTFJODCVHJWJI-UHFFFAOYSA-N 303.325 2.994 0 1 DFAF C[C@@H]1O[C@H](c2ccccc2)OC[C@H]1NC(=O)Cc1ccccc1 28826584 CUVZTQHYVRVAIP-POZUXBRTSA-N 311.381 2.848 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61903625 XJYJKAQHAWEWTK-RUJXFNLJSA-N 300.402 2.607 0 3 DFAF CCOC(=O)c1c(C)nc2c(cnn2Cc2ccccc2)c1N 26570282 XEDAQGNCYXAKMT-UHFFFAOYSA-N 310.357 2.547 0 1 DFAF COC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1Cl 255995272 PRZJVJXKACIQKY-NSHDSACASA-N 302.157 2.657 0 1 DFAF COC1CCC(S(=O)(=O)N2CCC3=C(CCCC3)C2)CC1 72119931 WGFCIKRROHKVGR-UHFFFAOYSA-N 313.463 2.850 0 1 DFAF COc1ccc(OCC(=O)COc2ccc(OC)cc2)cc1 33827061 GMFIBGKIWYLJPE-UHFFFAOYSA-N 302.326 2.731 0 1 DFAF Cc1ccc(/C=C/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1 72174935 UHMGLAZEYGRHGA-MHSBMHLCSA-N 303.339 2.672 0 1 DFAF COc1cc(C)c2nc3[nH]nc(C)c3c([C@@H](O)c3ncco3)c2c1 73199100 VKSDHNUDPMJHKE-OAHLLOKOSA-N 324.340 2.806 0 1 DFAF C=C(C(=O)O)[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@@H]1OC(C)=O 14502119 UFCOGIDNOQLJLV-HNHYXYPQSA-N 308.374 2.901 0 1 DFAF biogenic C=CC[C@@H]1C[C@]23C[C@@H](C(C)(C)Cl)O[C@@]2(CC1=O)OCO3 14515930 IXLHNASBVCCHEE-UEEZHKSASA-N 300.782 2.787 0 1 DFAF biogenic NCCCNc1cc2c(NC3CCCCC3)ncnc2cn1 40892646 YYBIHKMINYNWQT-UHFFFAOYSA-N 300.410 2.530 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1[nH]nc4ncccc14)[C@@H](C2)C3=O 587438823 IBKBHPHJGVIGHV-SGTLLEGYSA-N 321.336 2.629 0 1 DFAF FC(F)(F)c1ccn(CCc2nc3cc4cn[nH]c4cc3[nH]2)n1 587117931 HVGCMIHYGGVZDN-UHFFFAOYSA-N 320.278 2.897 0 1 DFAF Oc1nc2cc3nc(C(F)(F)c4ccccn4)[nH]c3cc2[nH]1 587090583 RXOWWBGDJDAHOB-UHFFFAOYSA-N 301.256 2.680 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905150 HVAXMIGBMQFZQJ-UHFFFAOYSA-N 304.327 2.558 0 1 DFAF Nc1c(F)c(F)cc(-c2nc3ccc(CCO)cc3[nH]2)c1F 587137321 ZNEOOCRLWOALNT-UHFFFAOYSA-N 307.275 2.764 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)C(C)C)CC1)O2 587397281 ZFCNMWMXLULMMF-UHFFFAOYSA-N 316.401 2.560 0 1 DFAF COc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]2)cc1 586920160 FPODJVKKHVHRSK-UHFFFAOYSA-N 302.355 2.545 0 1 DFAF COC(=O)c1coc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587403646 JWDHSRVIWOMMFZ-CQSZACIVSA-N 301.298 2.663 0 1 DFAF COC(=O)c1cc2[nH]c(-c3cccc(CO)c3)nc2cc1OC 586895105 OXZSFRVDENOWMK-UHFFFAOYSA-N 312.325 2.517 0 1 DFAF C[C@@H](O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C 72187413 IUANOFJWPRVYAC-ABAIWWIYSA-N 304.390 2.985 0 1 DFAF COc1ccc2c(c1OC)[C@](C)(c1cncn1C)N(C)[C@H](C)C2 962618972 CULIFRYXILXPJM-XIKOKIGWSA-N 315.417 2.577 0 1 DFAF CCOC(=O)c1nnsc1[S@](=O)c1ccc(Cl)cc1 1857582248 LBXKGYHWRYBKPJ-LJQANCHMSA-N 316.791 2.535 0 1 DFAF CC(=O)CC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 5500612 MTENIPAQSNRHHC-UHFFFAOYSA-N 301.264 2.972 0 1 DFAF COC(C)(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12 5962402 UHENVVIVPZCJOA-AWEZNQCLSA-N 318.325 2.704 0 3 DFAF biogenic,in-vitro CC(=O)Nc1cccc(-c2cc(C(C)=O)c3n(c2=O)CCC3)c1 203460851 DLYQHCIKBZNFBJ-UHFFFAOYSA-N 310.353 2.623 0 3 DFAF CCCCN1C[C@@H]2C[C@H](C1)CN(C(=O)c1ccc(OC)cc1)C2 1842208 NOYUOGAJPZJXEE-IYBDPMFKSA-N 316.445 2.889 0 1 DFAF CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1 116232420 JRDQPIWWMSUIFP-UHFFFAOYSA-N 311.345 2.563 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356569665 PBLALJOWRGPTAX-RTRSAHMBSA-N 306.446 2.930 0 1 DFAF CC(C)[C@H]1CC(=O)[C@]23[C@@H]4C=C(CO)C[C@@H](O)[C@@H]4[C@@]2(C)CC[C@]13C 1911570727 MIAASKULIRSWTB-BHHNFVLOSA-N 318.457 2.954 0 1 DFAF O=C(Cc1c(F)ccc(F)c1Cl)N[C@@H]1COc2ncccc21 146626964 YAJLXCGHAOKKTQ-GFCCVEGCSA-N 324.714 2.806 0 1 DFAF Cn1cc(-c2ncc(-c3nc4cc(F)cnc4[nH]3)s2)cn1 587021665 NNDBWCARUXOOEA-UHFFFAOYSA-N 300.322 2.621 0 1 DFAF Oc1nc(S)nc2[nH]c(CCc3cc4ccccc4o3)nc12 586907240 KXZHYXDALSIJSM-UHFFFAOYSA-N 312.354 2.879 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC=COC2=O 587612558 WGXJABJPWXCCLB-KBXCAEBGSA-N 324.288 2.553 0 1 DFAF CC[C@@]1(C)C[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586888428 JECOZOOORNNFBX-BONVTDFDSA-N 307.419 2.717 0 1 DFAF O[C@@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)C1CCOCC1 586914231 XWIJRYBLEYNWKJ-GFCCVEGCSA-N 302.708 2.955 0 1 DFAF CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(CO)CN1C 13826389 PRQOGIVBHQWVIM-IUODEOHRSA-N 300.427 2.762 0 1 DFAF O=c1cc(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]1 18068997 SOASNPRPIZLAMB-UHFFFAOYSA-N 305.328 2.629 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@@H]2O 169621797 MFLXKQKZFDLMMZ-QHTZCDKYSA-N 306.446 2.930 0 1 DFAF COc1cccc(OC(=O)COC(=O)/C=C/c2ccccc2)c1 1857539785 SKYJUVRXCYJUJS-ZHACJKMWSA-N 312.321 2.857 0 1 DFAF C[C@H]1CN2C(=O)CNc3cc(Cl)cc(c32)CN1CC1CC1 6495171 RFUADSKCKCQAFG-JTQLQIEISA-N 305.809 2.713 0 1 DFAF CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CC1 13737822 JEGFGHFALZOCIB-UHFFFAOYSA-N 305.418 2.620 0 1 DFAF Brc1ccc2ccn(CCN3CCCNCC3)c2c1 22940025 TUWIJMSGWZDZBI-UHFFFAOYSA-N 322.250 2.699 0 1 DFAF CC(C)c1noc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)n1 26382721 YFBXDUULQDFMDF-UHFFFAOYSA-N 323.356 2.631 0 1 DFAF Cc1cc([C@@H](c2ccc(F)cc2)N2CCN(C)CC2)sn1 28248029 MQTHHAPFICCLQI-MRXNPFEDSA-N 305.422 2.927 0 1 DFAF CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC 28263134 UIMWAYHYLHGYET-UHFFFAOYSA-N 300.406 2.755 0 1 DFAF CCN(CC)C[C@@H](CCCc1ccccc1)N1CCN(C)CC1 28526825 BLYRKAZTYSKEBK-HXUWFJFHSA-N 317.521 2.967 0 1 DFAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)O 82082233 XYZRUEOPLSEDKM-GFCCVEGCSA-N 319.386 2.726 0 1 DFAF CC(C)(C)c1cccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12 586930692 VULAPTRQTAYJJC-UHFFFAOYSA-N 318.402 2.503 0 1 DFAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(N)ccnc2[nH]1 587040646 PUSAMYQFPQSRJM-VIFPVBQESA-N 321.406 2.523 0 1 DFAF N[C@@]1(c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)CCOC1 587248072 BULPEMHVIWLELQ-NSHDSACASA-N 305.687 2.809 0 1 DFAF Cc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1C 587256332 GNDZTKMENVIJLS-GFCCVEGCSA-N 303.406 2.781 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](CCn1cccn1)CC2=O 587475954 NUDACARAQSRSAL-LBPRGKRZSA-N 300.358 2.965 0 1 DFAF COC(=O)C[C@H](C)Cc1nc2cc(C(F)(F)F)ncc2[nH]1 587784801 JNQBXEQRTBVJFJ-SSDOTTSWSA-N 301.268 2.718 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@]21CCCC[C@@H]1CCCO 963132657 ROOKGHWXKGBEGB-FZKQIMNGSA-N 303.402 2.689 0 1 DFAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@]1(CO)[C@H](CC14CCCC4)[C@@](O)(C3)C2 2356372700 KPTCJWSMNFKKKN-SKHRHGRFSA-N 318.457 2.643 0 1 DFAF CC(=O)N[C@@H](c1ccccc1)c1nc(-c2cncnc2)cs1 61925949 QCMUCGZKWPYBRG-HNNXBMFYSA-N 310.382 2.826 0 3 DFAF Cc1ccc(Nc2nc3nonc3nc2N(C)C)cc1Cl 234271 YATQYVOQLUBZLZ-UHFFFAOYSA-N 304.741 2.784 0 1 DFAF Clc1ccc(N2[C@@H]3CC[C@@H]2CN(Cc2ccccc2)C3)nn1 100960432 SQILFECQDJDVTK-HUUCEWRRSA-N 314.820 2.983 0 1 DFAF CC=C1[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4C2)[C@@H]13 2356528510 XWAUFUXMRPCVKI-KORVSZGISA-N 324.424 2.809 0 1 DFAF O=C(Nc1cccnc1)[C@@H]1Cc2c(-c3ccco3)ccnc2O1 61905257 SWDXUDXWLCRKMA-HNNXBMFYSA-N 307.309 2.679 0 3 DFAF Cn1cc(-c2csc([C@@H](O)c3ccc(F)c(F)c3)n2)cn1 61929765 VKRCDDCXLNBIPE-ZDUSSCGKSA-N 307.325 2.904 0 3 DFAF CN1CCN(c2cccc3[nH]c(Cc4ccccc4)nc23)CC1 45245345 XNQNBYVDOBUBNO-UHFFFAOYSA-N 306.413 2.906 0 1 DFAF CCN1C[C@H](C)O[C@H]2Cc3c(SC)ccc(OC)c3C[C@@H]21 40499114 NLMWDRHENFXPFG-PJODQICGSA-N 307.459 2.994 0 1 DFAF Cc1cc(C)c2occ(/C=C3/SC(=O)NC3=O)c(=O)c2c1 40380106 PAEYWJUOBJRDBT-VZUCSPMQSA-N 301.323 2.734 0 1 DFAF O=C1OCC(OCCOC(=O)c2ccccc2)=C1c1ccccc1 96914271 PVEAGMMCRJSBGZ-UHFFFAOYSA-N 324.332 2.828 0 1 DFAF CNC(=O)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2cccc3ccccc23)C1 299843722 XBSPWNOBJLLNMF-YTQUADARSA-N 324.424 2.565 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c[nH]ccc1=N)(C1CC1)O2 587389898 MVTICBJYIDRQDM-SFHVURJKSA-N 309.369 2.655 0 1 DFAF COC(=O)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2n1 586880484 QQWPYUFIEZYASO-TWGQIWQCSA-N 323.308 2.509 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CO2)N1 587831214 HJCWSUBKTRKRMK-IDALBHDPSA-N 300.171 2.736 0 1 DFAF COC(=O)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587401780 YIIPCLUBSKZMET-GOSISDBHSA-N 311.337 2.611 0 1 DFAF CCOC(=O)C(=O)c1c(C(F)F)[nH]c2c(C(=O)O)cccc12 587637960 RMEMEBCEPNGJLK-UHFFFAOYSA-N 311.240 2.550 0 1 DFAF CCOC(=O)C[C@]1([C@H](C)CC)NCCc2c1c(C(C)C)nn2C 962920356 MOVBHOKISKOZMX-FZKQIMNGSA-N 321.465 2.884 0 1 DFAF CCC[C@H]1CC[C@@](CCC)(n2c(=O)[nH]c3nc[nH]c3c2=O)C1 144261825 KDVDHEFNRCQNIQ-MEDUHNTESA-N 304.394 2.509 0 1 DFAF Cc1cc(=O)n2[nH]c(N[C@H](C)c3cccc(Cl)c3)nc2n1 1772601726 VRLSCRMENFDKCX-SECBINFHSA-N 303.753 2.553 0 1 DFAF Cc1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1Cl 13153089 DBAPOUONWZJLLU-MAEJKLRXSA-N 305.761 2.785 0 1 DFAF Cc1cc(COc2ccccc2)c2c(N)c(C(N)=O)sc2n1 13686815 MSNRGKUDQRXTFU-UHFFFAOYSA-N 313.382 2.865 0 1 DFAF CCC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 101309026 CDISWMIAALSMLV-OTRWWLKZSA-N 301.386 2.674 0 1 DFAF C[C@@H]1CCCC=C[C@]2(C)C[C@H](O)C[C@@]2(C)[C@H](O)C=CC(=O)O1 2356450154 JUMGSHROWPPKFX-SQDXWYPISA-N 308.418 2.743 0 1 DFAF NCCCn1c(NC(=O)c2cccs2)nc2ccccc21 28822791 KCCHFUUIAZJPCS-UHFFFAOYSA-N 300.387 2.699 0 1 DFAF CC(C)C[C@@H]1n2cncc2CN(Cc2ccccc2)S1(=O)=O 58512194 ITUKYMGUUJBALP-MRXNPFEDSA-N 319.430 2.773 0 1 DFAF COc1cc(O)c(C=O)c2c1[C@H](O)C[C@@H](c1ccccc1)O2 103298374 GKNIUEBTGOANEL-KGLIPLIRSA-N 300.310 2.771 0 1 DFAF Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)c[nH]3)nc2n1 113425610 ACYJQJURROQYQM-UHFFFAOYSA-N 318.384 2.916 0 1 DFAF CC=C1CN2CC[C@@]34c5ccccc5N[C@@H]3[C@H]2C[C@H]1[C@@H]4C(=O)OC 2356480209 UBWVEGSADBOAEC-HSJLDRMUSA-N 324.424 2.562 0 1 DFAF COc1cc([C@H](O)c2nc(-c3cncnc3)cs2)ccc1F 61907343 GOBCCCOXVJMFPT-AWEZNQCLSA-N 317.345 2.830 0 3 DFAF COc1ccccc1[C@@H]1SCC(=O)N1CCN1CCCCC1 96928644 IYTGDTQBCGMVBH-KRWDZBQOSA-N 320.458 2.755 0 1 DFAF CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C)c1 95554076 UZTROBSZBAPWOG-UHFFFAOYSA-N 323.396 2.764 0 1 DFAF Cc1cccc(-n2ncc3c(NCC[C@@H]4CCCN4)ncnc32)c1 621477528 AELQLNZQIWJMKA-AWEZNQCLSA-N 322.416 2.678 0 1 DFAF CCCN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440456 ZTQXAQLIFWZLNR-CQSZACIVSA-N 301.386 2.687 0 1 DFAF N[C@@H](N=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587969740 VYAYAACMRNKHPC-BHANWUKOSA-N 324.384 2.933 0 1 DFAF O=C1COc2cc3[nH]c(-c4cnc(Cl)s4)nc3cc2N1 587023938 XMUCPAIQIJZVFK-UHFFFAOYSA-N 306.734 2.671 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)CCCO4)[C@@H](C2)C3=O 587434868 AECHZBIUZCMEEX-KSSFIOAISA-N 323.348 2.904 0 1 DFAF Cn1nnc(-c2nc3cnc4ccccc4c3[nH]2)c1C(F)F 587128298 JBFDKXXTOMBFGG-UHFFFAOYSA-N 300.272 2.844 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCOc3ccc(N)cc31)O2 587390591 NZGOQMYIRLSSBV-SFHVURJKSA-N 310.353 2.803 0 1 DFAF COc1ccc2[nH]cc(-c3ccc4c(O)nc(O)nc4n3)c2c1 587554215 GOTOUVXEQNITGK-UHFFFAOYSA-N 308.297 2.593 0 1 DFAF COc1cc2c(cc1OC)[C@@H](C(=O)C(F)(F)F)N(C)[C@H](C)C2 962625286 LVDZNRWJJYKWTD-OQPBUACISA-N 317.307 2.753 0 1 DFAF CC[C@H](O)[C@@]1(CC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962718823 WPKBQVXIGANSPB-IPYPFGDCSA-N 315.335 2.709 0 1 DFAF COc1cc([C@@H]2CN3CCCC[C@@H]3CO2)cc(OC)c1OC 169315901 RAAZKWZUOMIICV-CJNGLKHVSA-N 307.390 2.638 0 1 DFAF CONC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 169372532 XCODHUHUZYGDMD-LJISPDSOSA-N 308.809 2.584 0 1 DFAF Cc1cc(O)cc(O)c1-c1cc(=O)c2c(O)cc(O)cc2o1 1857571059 LXNQOMDRURYRCV-UHFFFAOYSA-N 300.266 2.591 0 1 DFAF N=c1[nH]c(CCCOc2ccccc2)c(-c2ccccc2)c(=N)[nH]1 1857600705 IGZGHZOUJORIQG-UHFFFAOYSA-N 320.396 2.980 0 1 DFAF COc1ccc(N2C(=O)C[C@@H](c3c[nH]c4ncccc34)C2=O)cc1 3593564 PRPHTOKMAKPHAP-AWEZNQCLSA-N 321.336 2.619 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1SCC[C@@H]2c1c[nH]cn1 13580245 WTPIZXNIDXYOFA-JTQLQIEISA-N 323.443 2.799 0 1 DFAF COC(=O)c1ccc2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C 15216177 BGEVVKDFAMDZGO-BKGUAONASA-N 304.386 2.964 0 1 DFAF O=S1N=C(Nc2cc(Cl)cc(Cl)c2)C(NC2CC2)=N1 26276177 HABWCNRZOJLYJT-UHFFFAOYSA-N 317.201 2.547 0 1 DFAF Cc1occc(=O)c1OCCCCCOc1c(C)occc1=O 28712722 IHMPQPXNPJISIK-UHFFFAOYSA-N 320.341 2.838 0 1 DFAF N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F 43122634 NHGUKFQZOSMDEJ-RNCFNFMXSA-N 318.302 2.516 0 1 DFAF Cc1c(Cl)cccc1CNC(=O)[C@@H]1CCC(=O)N1C(C)C 95565189 OOETVSJCCOEXJY-AWEZNQCLSA-N 308.809 2.664 0 1 DFAF CCN1C[C@H](C)O[C@H]2Cc3c(SC)ccc(OC)c3C[C@H]21 253638181 NLMWDRHENFXPFG-PEYYIBSZSA-N 307.459 2.994 0 1 DFAF O=[n+]1[nH]c2c(F)cnn2c2cc(OCc3cccs3)ccc21 377839379 KEHPQPNTYHAALC-UHFFFAOYSA-N 317.325 2.510 0 1 DFAF CN(C)C(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134013 HUJJNNONLUSANY-UHFFFAOYSA-N 317.295 2.916 0 1 DFAF CCS(=O)(=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587176763 FNHDYIVUADEZQJ-UHFFFAOYSA-N 305.334 2.558 0 1 DFAF CC(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587249781 MZOFHWTWLFXDLT-UHFFFAOYSA-N 309.325 2.637 0 1 DFAF COc1cc2c3c(c1)O[C@H](CCc1cncc(F)c1)[C@@H](C2)C3=O 587426302 AZBAKPPLMDKKKG-HUUCEWRRSA-N 313.328 2.978 0 1 DFAF Nc1ncc([C@H]2c3ccsc3CCN2Cc2cccnc2)cn1 962989808 APHBNXYCMHQGPC-INIZCTEOSA-N 323.425 2.663 0 1 DFAF COC1=C[C@]2(C[C@H](C(=O)O)C1)NCCc1c2sc(C)c1C 963014012 SPKVPJWLCVSNCW-BZNIZROVSA-N 307.415 2.731 0 1 DFAF CC(C)(O)[C@@H]1Cc2c(O)cc(O)cc2[C@H](O)[C@H]1c1ccccc1 2356452598 WDXBOHJRAQAARY-NJAFHUGGSA-N 314.381 2.858 0 1 DFAF O=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCC1 1381362 KQRKGKBRWWCKJV-UHFFFAOYSA-N 323.201 2.666 0 3 DFAF C[C@@]1(c2ccccn2)N=c2ccccc2=C2Nc3ccccc3N21 104028894 HPEBQIMUCYNFAN-HXUWFJFHSA-N 312.376 2.586 0 3 DFAF COc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@H](O)[C@H]4O)cc1 100830056 UBACNSNNFBHJLG-XUVXKRRUSA-N 322.360 2.957 0 1 DFAF endogenous,in-man O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCC(F)(F)F)=C[C@H]2O1 101416127 UMKKONRNXMXJRS-IONNQARKSA-N 313.197 2.622 0 1 DFAF CN(C)c1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1 28526444 SXBRPHLOJLVNSO-UHFFFAOYSA-N 320.356 2.700 0 1 DFAF CCC[C@H](C)c1[nH]nc2c1CN(c1cc(C)nc(N)n1)CC2 20271251 WJBQCHRAXPCIBQ-JTQLQIEISA-N 300.410 2.557 0 1 DFAF c1ccc2c(c1)OCc1ncccc1[C@H]2NCCN1CCCC1 27876177 FNJSWRBBMNEIRB-LJQANCHMSA-N 309.413 2.749 0 1 DFAF c1ccc(CCn2c(N3CCNCC3)nc3ccccc32)cc1 26183914 ADYMTDFOOCWUHC-UHFFFAOYSA-N 306.413 2.689 0 1 DFAF O=[S@@](/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 45245844 PQIYBOGKAOTRJE-QQUYBBDPSA-N 320.757 2.893 0 1 DFAF COc1cc2c3c(c1O)C1(CCC(O)CC1)CC[C@H]3N(C)CC2 14773857 XLVLBRPMJIIOTK-SHYRYGCCSA-N 317.429 2.896 0 1 DFAF biogenic CN[C@H](c1cccnc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587225464 WWVDXCLUNMTUPO-SNVBAGLBSA-N 308.172 2.969 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)cnc2[nH]1 587094278 OPOXHLRCNFIDOJ-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c(C)o1 587651543 ATFAFBHYKGWPJI-UHFFFAOYSA-N 302.717 2.948 0 1 DFAF CN(C)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573166 RVQCXWVSVLEEJR-QAPCUYQASA-N 313.353 2.674 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc(C)nc3[nH]2)c1Br 586980396 WXSUUCVPEVQADT-UHFFFAOYSA-N 322.166 2.818 0 1 DFAF Cc1cccnc1[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21 587556392 ANOFZSMDRMLNOF-SNVBAGLBSA-N 308.341 2.608 0 1 DFAF CC(=O)C[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2C1=O 957820234 NPASWONFMPAYQY-NVXWUHKLSA-N 324.332 2.873 0 1 DFAF CC(=O)OC[C@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963068138 BPQZDEXKPLQMIQ-LJQANCHMSA-N 310.397 2.651 0 1 DFAF Cc1cc2c(cc1O)[C@H](c1ccc(F)c(F)c1)N[C@H](C(=O)O)C2 963523328 HAWIKBPQDCLTGB-HOCLYGCPSA-N 319.307 2.667 0 1 DFAF COc1ccc(-c2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1 1772637100 WFWOUKAJRPNYCJ-UHFFFAOYSA-N 320.352 2.995 0 1 DFAF O=S(=O)(NCC1CC1)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)cc1 1772593786 GGQGDRQDDSXITL-ZQIUZPCESA-N 320.458 2.975 0 1 DFAF CC1=C(C(=O)NCc2ccco2)C2(CCC(C)CC2)OC1=O 5058732 CXHZSCJJEOIRMC-UHFFFAOYSA-N 303.358 2.718 0 3 DFAF CCc1cc(C(C)=O)c(O)cc1OCCCC(C)(C)C(N)=O 13650558 YHUJHRCGILFWPN-UHFFFAOYSA-N 307.390 2.828 0 1 DFAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCc1cccc(Cl)c1 169296089 FGWZQVYETWFODL-KMOFNUPMSA-N 313.828 2.643 0 1 DFAF CCN(CC)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 27523707 RPJZLSHJWIFXHY-UHFFFAOYSA-N 304.415 2.948 0 1 DFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1 427127 XLIUFROJYCVGHJ-UHFFFAOYSA-N 321.442 2.704 0 3 DFAF O=C1Nc2ccc(F)c3c(OCCO)cc(-c4ccc[nH]4)c1c23 1553166 UPPMBTMATLNYOX-UHFFFAOYSA-N 312.300 2.911 0 1 DFAF O=C1NC(=S)c2ccccc2C1=Cc1ccc2c(c1)OCO2 2356308978 PAOMSRWXFCUASX-UHFFFAOYSA-N 309.346 2.761 0 1 DFAF Cc1ccc(Cn2cccc(C(=O)Nc3cc(C)on3)c2=O)cc1 4940413 PBRDFYHBVQPSCQ-UHFFFAOYSA-N 323.352 2.754 0 1 DFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCCO)C(=O)OC2 27705756 UVPJMDATXMSXJO-UXBLZVDNSA-N 306.358 2.641 0 1 DFAF O=C1Nc2cc(C(F)(F)F)ccc2[C@@]1(O)c1ccccc1O 28258005 WBZQYVZRQQGHID-CQSZACIVSA-N 309.243 2.599 0 1 DFAF c1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCC1)O2 26643539 KBUPSGWETRVTGS-INIZCTEOSA-N 301.434 2.532 0 1 DFAF COCCNC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)CC1 61925484 UFTNINMKEGJRSB-CQSZACIVSA-N 324.852 2.705 0 3 DFAF CC(=O)OCC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O 2356753602 LMYKUXLTKAEJLC-RSJGLCBASA-N 312.450 2.906 0 1 DFAF CC(C)=CCc1ccc(O)c2c1[C@H](O)CC[C@H]([C@@H](C)O)OC2 2356794619 IAFUMQZVDAURPY-CSMYWGQOSA-N 306.402 2.994 0 1 DFAF CC(C)=C(C)CC[C@@]1(CO)Nc2ccc(C(=O)O)cc2C[C@H]1O 2356803740 XJIQAMCSOZMCFH-AEFFLSMTSA-N 319.401 2.581 0 1 DFAF CCOc1ccccc1-c1nc2c(nc3ccccn32)c(=O)[nH]1 28523295 WUBXITPZRLBYNJ-UHFFFAOYSA-N 306.325 2.637 0 1 DFAF O=C1Cc2ccc(O)c(c2)-c2cc(ccc2O)CCC[C@H]2O[C@H]12 13311652 YYUXZTCLYHHDNI-RTBURBONSA-N 310.349 2.980 0 1 DFAF biogenic CCC1(CC)CCCCc2c(N3CC[C@@H](NC)C3)nc(N)nc21 49070340 NKUDYQDHGCZLOP-CYBMUJFWSA-N 317.481 2.641 0 1 DFAF CC(C)Cc1nc2nc(N3C[C@@H](C)C[C@@H](C)C3)ccc2[nH]c1=O 82231569 IYIXRGQFSKFQPT-BETUJISGSA-N 314.433 2.999 0 1 DFAF CC(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@H]1C2 254132290 LPYMOKHINZPBSQ-SLEUVZQESA-N 323.400 2.910 0 1 DFAF O=c1cc(Cn2ccnc2)nc2scc(-c3ccccc3)n12 621429901 GEFMPNDMOSQEAL-UHFFFAOYSA-N 308.366 2.668 0 1 DFAF N=C(O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656592 NVCBGEYNDMDBAY-UHFFFAOYSA-N 301.252 2.683 0 1 DFAF COC(=O)[C@H]1CC[C@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587400945 UMFFHMACWWGWIE-MKBNYLNASA-N 317.385 2.890 0 1 DFAF C[C@H]1C(=O)[C@]2(C=CN1C)CC(=O)c1ccc3c(c1O2)CCCC3 587517483 OBMJZJRWWLPEPO-BUXKBTBVSA-N 311.381 2.686 0 1 DFAF Cc1nc(N)ncc1[C@@]1(C)c2c(F)cccc2C[C@@H]2CCCN21 963098372 GNFPFXRKOPWTOU-UGSOOPFHSA-N 312.392 2.790 0 1 DFAF CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@H]2C(C)=NN=C2C[C@@]1(C)O 13144183 OATADCACUCTNIL-LTIDMASMSA-N 302.349 2.716 0 1 DFAF Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2n1 3814965 LBPDIYOTQUYXDA-UHFFFAOYSA-N 316.368 2.955 0 1 DFAF O=C(O)c1ccc2nc(-c3cc4cccc(O)c4oc3=O)[nH]c2c1 6917841 OBPMRCNMYSCRPX-UHFFFAOYSA-N 322.276 2.740 0 1 DFAF C[C@@H](CN1CCC(=O)N(Cc2ccncc2)CC1)c1ccccc1 14999608 PBLYOWOCIKOBBZ-KRWDZBQOSA-N 323.440 2.920 0 1 DFAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCCO3)cc2)S1 26573387 VLTFPYDQPSVRKH-GFAPJHNFSA-N 319.382 2.958 0 1 DFAF Cc1ccc(-c2cc(C)c(NCCN3CCOCC3)nn2)cc1 27622754 LVXHNBYZWWJQOK-UHFFFAOYSA-N 312.417 2.505 0 1 DFAF Cc1cc([C@H](c2ccc(F)cc2)N2CCN(C)CC2)sn1 28248021 MQTHHAPFICCLQI-INIZCTEOSA-N 305.422 2.927 0 1 DFAF Fc1cc(-c2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1 28394415 XBKXUTXPFVUGDA-UHFFFAOYSA-N 318.315 2.925 0 1 DFAF COc1ccc([C@H](O)Cn2nc(-c3ccccc3)cc2CO)cc1 66259071 HZVIXDIAJKOQLW-LJQANCHMSA-N 324.380 2.785 0 1 DFAF CNC[C@H]1CCC[C@@]12C[C@@H]1[C@H]2[C@H](O)C[C@]2(C)CCC[C@@]1(O)C2 85547529 IOUDAGLGHSEPTG-NPAXRPIGSA-N 307.478 2.704 0 1 DFAF biogenic,in-vitro O=C(O)CCCCC(=O)CCCCC(=O)CCCCC(=O)O 238782453 YEEGFLYPGSPSIV-UHFFFAOYSA-N 314.378 2.975 0 1 DFAF CC(C)(CO)[C@@H](O)c1nc2cc(Br)cc(F)c2[nH]1 586900681 JDRUHEICKNRXEQ-JTQLQIEISA-N 317.158 2.516 0 1 DFAF COC(=O)c1cccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586903436 OVFDFTITIFBYLZ-ZFWWWQNUSA-N 308.337 2.919 0 1 DFAF COC(=O)C[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444797 VACBOLVMWUZEBA-XIKOKIGWSA-N 318.369 2.791 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN2CCC1CC2 587487372 WUMPYKAFYUXHOB-GOSISDBHSA-N 301.386 2.774 0 1 DFAF c1ccc(-c2ccc3c(c2)CCN[C@@]32CCN3CCO[C@H]2C3)cc1 962670138 QGAVHMUYEIWSJN-SFTDATJTSA-N 320.436 2.799 0 1 DFAF Fc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2ccnc2)cc1 1857772682 NCRDZUNZDSBCKJ-UHFFFAOYSA-N 306.304 2.859 0 1 DFAF CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CC(=O)O 1911570835 QWZVJAGHSYTCEV-UHFFFAOYSA-N 322.357 2.857 0 1 DFAF CC1(C)C(=O)[C@@H](O)C[C@H]2[C@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@H]23 2356471062 JIFMUBGDQFHFCD-VIASWROKSA-N 302.414 2.914 0 1 DFAF CO[C@@H]1CC=C2CCN3CCCc4c(ccc5c4OCO5)[C@]23C1 2356640591 INWABDLQHCTFEM-KUHUBIRLSA-N 313.397 2.998 0 1 DFAF Cc1ccsc1C(=O)N1CC[C@]1(C)C(=O)NCC(C)(C)C 61895720 PKERPUSNAPHCNM-MRXNPFEDSA-N 308.447 2.823 0 3 DFAF CC=C1[C@H]2CCN3CC[C@]4(c5ccc(O)cc5N(C(C)=O)[C@@H]4C2)[C@@H]13 2356400004 NCTWPRZCDIIISP-BBLUDWJGSA-N 324.424 2.809 0 1 DFAF O=C(O)[C@H]1[C@H]2C[C@@H]2CN1C(=O)c1ccc(Cl)cc1Cl 100935669 PPJAJGGQNARTGA-OUAIYISWSA-N 300.141 2.539 0 1 DFAF Cc1c(C(=O)O[C@H](C)C(C)(C)C)cn2c1C(=O)N(CCF)CC2 28571815 QQMCDDWJVZYAPB-GFCCVEGCSA-N 324.396 2.813 0 1 DFAF C[C@H]1[C@H]2Cc3ccc4c(=O)[nH]cnc4c3[C@@]1(C)CCN2CC1CC1 101199816 TUTNDJCURTYMCS-KRYHZZBUSA-N 323.440 2.857 0 1 DFAF c1ccc([C@H](Oc2cccc3c2OCC3)[C@@H]2CNCCO2)cc1 29050443 JTCQOAITNDJYSA-HKUYNNGSSA-N 311.381 2.730 0 1 DFAF CNC[C@H](O)c1ccc(O)c2c1C[C@@H](Cc1ccco1)CC2 2356473052 RCGDGVVEDKLWSN-XIKOKIGWSA-N 301.386 2.586 0 1 DFAF OCCOc1onc(-c2ccc(F)cc2)c1-c1ccncc1 29053538 GQGJVXCZIYRNSJ-UHFFFAOYSA-N 300.289 2.914 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)C=CCC[C@H]1O 2356588237 MIEWCUANQVMLSO-OJLVUWQFSA-N 312.406 2.757 0 1 DFAF COC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(=Cc2ccccc2)O1 2356597881 XHOGLUPLOPHVCD-LJQANCHMSA-N 324.332 2.713 0 1 DFAF CSc1ccc([C@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1 20438095 ONBXBWPRHNZNJM-DLBZAZTESA-N 315.442 2.762 0 1 DFAF Cc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1 224678078 WPXXNWXNNZASGI-GOSISDBHSA-N 320.396 2.815 0 1 DFAF N[C@@H](Cc1ccccc1Cl)c1nc2ccc(CO)cc2[nH]1 587059492 SDVIHWQLKKDOHC-ZDUSSCGKSA-N 301.777 2.951 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(-c3ccncc3)c1)O2 587390905 KBFKZCWOOAXEGL-KRWDZBQOSA-N 320.352 2.864 0 1 DFAF CCCN(CC(C)C)[C@H]1COc2cccc(C(=O)NC)c2C1 13809350 YSLFMSHDAKOHLB-CQSZACIVSA-N 304.434 2.718 0 1 DFAF O=C(O)c1cc(C(=O)O)c(-c2ccccn2)nc1-c1ccccn1 238809345 QEMLTKUXIIWHHU-UHFFFAOYSA-N 321.292 2.602 0 1 DFAF CC(C)CNC(=O)[C@]1(C)CCCCCN1C(=O)c1cccnc1 61930469 BOSUXSXZGKWCSX-SFHVURJKSA-N 317.433 2.629 0 3 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@H](C)CC 2356503451 IBZYPBGPOGJMBF-WVZRYYJFSA-N 323.433 2.944 0 1 DFAF C[C@H]1CN(CCn2ccc3ccc(Br)cc32)CCN1 22939969 DZXLWJYPMFJUFQ-LBPRGKRZSA-N 322.250 2.698 0 1 DFAF O=C(O)CCc1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O 26393283 RHVTYIKMGCNYGF-HNAYVOBHSA-N 312.365 2.989 0 1 DFAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1 73195669 FWSRKMKBCXSLMT-SFHVURJKSA-N 322.364 2.885 0 1 DFAF COc1cc2c(cc1O)O[C@H]1c3ccc(OC)c(O)c3OC[C@H]21 14763396 VZIKGICBEBXIRX-HWPZZCPQSA-N 316.309 2.725 0 1 DFAF biogenic COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 138482546 PFUHEDXCYMUYNJ-UHFFFAOYSA-N 308.341 2.753 0 1 DFAF NC[C@H]1CCCN(c2ccnc3nc(-c4cccs4)[nH]c23)C1 145256780 RZWCYYKLKRIERF-LLVKDONJSA-N 313.430 2.862 0 1 DFAF Cc1nc2ccc(NC(=S)N3CCSCC3)cc2nc1C 621476503 ISWDIIUQAARFKT-UHFFFAOYSA-N 318.471 2.992 0 1 DFAF Nc1ncc(-c2ccc(F)cc2)nc1C(=O)NC1CCCC1 473098146 FKHKLCWKJBXDBY-UHFFFAOYSA-N 300.337 2.537 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCNC2)N1 587798680 VCZPOWKOOVSACC-XPTSAGLGSA-N 313.214 2.701 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2O)N1 587836110 ZNSOAIYIJHWFMP-FDLBOYPASA-N 314.198 2.863 0 1 DFAF Nc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cc1N 587036058 ZIPUEAPCGLHMKP-CYBMUJFWSA-N 300.387 2.645 0 1 DFAF Cc1ccnc2[nH]c(C3(C(=O)OC(C)C)CC(F)(F)C3)nc12 587131762 SQDVMWDXQYIOJB-UHFFFAOYSA-N 309.316 2.885 0 1 DFAF Nc1ncnc2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc12 586898303 OGDQSZREMXTUPU-UHFFFAOYSA-N 303.325 2.975 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C(=O)O)cs1)[C@@H](C2)C3=O 587451060 IYFXFTVRVGOZTI-ZUZCIYMTSA-N 316.334 2.944 0 1 DFAF Nc1ncnc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc12 587174280 FYDPXTBJOWEJRA-UHFFFAOYSA-N 302.700 2.876 0 1 DFAF Fc1cccc2c1OCC[C@]21NCCc2nc3ccccn3c21 962989480 QQKDAYHASDEMRT-SFHVURJKSA-N 309.344 2.645 0 1 DFAF COc1ccc2c(c1)C[C@@]1(O)COc3cc(OC)ccc3[C@@H]1O2 1647798 BJCCHFFELWOPID-ZWKOTPCHSA-N 314.337 2.504 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](C[C@H]4OC(=O)[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O 6482622 DTEPGDXMBNRPHO-OTNFPXDZSA-N 314.381 2.603 0 1 DFAF Nc1nc2c(C[C@H]3CCC[C@H](C(F)(F)F)C3)c[nH]c2c(=O)[nH]1 13798462 SBRMCLIMRSOKFU-APPZFPTMSA-N 314.311 2.745 0 1 DFAF CC[C@@](O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1Cl 26008958 NDPKGRUUMYGIRP-CYBMUJFWSA-N 314.172 2.609 0 1 DFAF CC(C)N(CC[C@](C(N)=O)(c1ccccn1)C(C)C)C(C)C 27521983 OEVAXPDBAAJZCK-GOSISDBHSA-N 305.466 2.970 0 1 DFAF O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CCNC1 42922216 NQUQUDJZIDCEFJ-LBPRGKRZSA-N 312.335 2.920 0 1 DFAF NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCC1 45186698 SZEBVZLOYYBADB-UHFFFAOYSA-N 319.408 2.887 0 1 DFAF CC(C)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 60027292 XSQDFRPRMRYUHM-SUMWQHHRSA-N 309.413 2.562 0 1 DFAF CCN1CCc2sc(OCCCN3CCCCC3)nc2C1 64539479 UJAWLZVSAZQXGG-UHFFFAOYSA-N 309.479 2.776 0 1 DFAF C1CC[C@H]([C@@]23C[C@@H](C[C@H]4CCCN[C@@H]42)[C@H]2CCCCN2C3)NC1 238770557 YUKCLPPRYNXRAF-YRYYUTHUSA-N 317.521 2.761 0 1 DFAF O=C(O)c1cccnc1SCc1nc2c(Cl)ccnc2[nH]1 586966632 HBFBVLSVVXQACT-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)C)(c1ncnn1C)O2 587392907 XGYOGLASQQNEGY-KRWDZBQOSA-N 314.389 2.613 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1scnc1C(=O)O)O2 587411554 DGZKRWCZLUFSPI-HNNXBMFYSA-N 318.354 2.613 0 1 DFAF COC[C@@](C)(N)c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1 1772601687 RDRDGUDQOZOGOD-CYBMUJFWSA-N 315.295 2.796 0 1 DFAF Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1cccc(F)c1 1857563285 GNYSETQTYRTCCE-UHFFFAOYSA-N 309.348 2.688 0 1 DFAF CC(C)N1CCCC[C@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857586789 PPBVAKAMAWRIGL-LBPRGKRZSA-N 304.369 2.736 0 1 DFAF Cc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1 1347798 LDWZXHCHGARSGU-UHFFFAOYSA-N 311.385 2.906 0 3 DFAF Cc1ccc(-c2nnc3ccc(S[C@@H](C)C(=O)O)nn23)cc1 4164867 JAMKGUQXTQHPSZ-JTQLQIEISA-N 314.370 2.665 0 3 DFAF O=C(Nc1cccnc1C(=O)Nc1nccs1)C1=CCCC1 28339513 VWCGJSLVMBUTGJ-UHFFFAOYSA-N 314.370 2.839 0 1 DFAF CC(=O)OCC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C 2356753599 LMYKUXLTKAEJLC-CWQOZTLDSA-N 312.450 2.906 0 1 DFAF CCCSCn1c(N2CCN(C)CC2)nc2ccccc21 38142551 HKGINLHXFHQMRQ-UHFFFAOYSA-N 304.463 2.889 0 1 DFAF Nc1nc(N2CCC[C@H](N)C2)c2oc3cccc(Cl)c3c2n1 73196905 CLGCSNSOZWKWDI-QMMMGPOBSA-N 317.780 2.539 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@@H]1c1ccno1 1911578444 BYGLMJUTVPHIIQ-OAHLLOKOSA-N 324.340 2.855 0 1 DFAF COC(=O)Cc1ccccc1OC(=O)Cc1ccc(F)cc1 40936922 MNEXPRZCYXWNEH-UHFFFAOYSA-N 302.301 2.689 0 1 DFAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C(=O)OC[C@@H](O)CO 15148044 ULSLQASWGCDIGX-KRXQYRFLSA-N 310.434 2.682 0 1 DFAF biogenic COc1ccc(-c2cccc3nc(NC(=O)C(C)C)nn23)cc1 138618665 AMZZYDWABRUTDR-UHFFFAOYSA-N 310.357 2.999 0 1 DFAF CC[C@H]1CCCC[C@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 146526539 YAFZSHQHJMLDSJ-SWLSCSKDSA-N 314.389 2.585 0 1 DFAF CCNc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1 96284605 BATGVEFXCKJLAL-JTQLQIEISA-N 307.361 2.584 0 1 DFAF CC(=O)Nc1nc(CCCc2ccc(NC(=N)N)cc2)cs1 95582246 JFRHXYWDLSCSFG-UHFFFAOYSA-N 317.418 2.582 0 1 DFAF O=C1COc2cc3[nH]c(COc4ccc(F)cc4)nc3cc2N1 587170212 OUCHIJITDISCKJ-UHFFFAOYSA-N 313.288 2.612 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587959548 OXGSEODJOCMFHO-UHFFFAOYSA-N 306.325 2.657 0 1 DFAF N[C@@H](N=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587961756 PGNGKHFQXANKBO-KRWDZBQOSA-N 324.340 2.505 0 1 DFAF C[C@@]1([C@@H]2CCCNC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523190 HETVFARZCQTTNO-BEFAXECRSA-N 313.397 2.816 0 1 DFAF CCCc1c(O)ccc2c1O[C@H](c1cnc(OC)nc1)CC2=O 587492978 ZCGPKUCMKUYKLE-HNNXBMFYSA-N 314.341 2.850 0 1 DFAF Cc1ccnc2c1CCN[C@@H]2c1coc2cc(F)ccc2c1=O 963067194 IDXVQFZEBWFSFK-QGZVFWFLSA-N 310.328 2.871 0 1 DFAF CC1=C([C@@]2(C)NCCc3c2sc(C)c3C)CN2NN=NC2=N1 963014105 SWWJRLXIUMGXII-OAHLLOKOSA-N 316.434 2.557 0 1 DFAF CC1(C)C[C@]2(CC(=O)N1)c1c(F)cccc1C[C@H]1CCCN12 963106986 NPZJIQVQXVPLEW-FZKQIMNGSA-N 302.393 2.730 0 1 DFAF CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1ccc(C)nc21 1772569840 MDLRLHMIGGBTJJ-UHFFFAOYSA-N 324.262 2.781 0 1 DFAF N=C(N)NC(=N)SCCCOc1ccc(Cl)c(Cl)c1 1772584334 GFLAGWYLVBKLKZ-UHFFFAOYSA-N 321.233 2.913 0 1 DFAF COc1cc2oc(=O)ccc2cc1[C@H](O)C(OC(C)=O)=C(C)C 13309953 OXKWFUOLSXUVHF-INIZCTEOSA-N 318.325 2.692 0 1 DFAF biogenic,in-vitro CS(=O)(=O)Nc1cccc2c1CCCC[C@H]2c1c[nH]cn1 13580234 ITBAOQCXPVCRHN-CYBMUJFWSA-N 305.403 2.640 0 1 DFAF O=C(O)c1ccc(CNn2sc3ccccc3c2=O)cc1 1857550602 NIGXEPCYSSNLSG-UHFFFAOYSA-N 300.339 2.505 0 1 DFAF Cc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1 14975916 XKKWGBDMWUAPLE-UHFFFAOYSA-N 314.410 2.688 0 1 DFAF in-vivo COc1ccc([C@@H]2NN[C@H](c3c[nH]c4ccccc34)C2=O)cc1 19166932 FBCKHMXQMJBJDP-DLBZAZTESA-N 307.353 2.636 0 1 DFAF CCCCCOC(=O)[C@@H](CN)c1c[nH]c2ccc(OC)cc12 27767174 MUFSZUOCNXFNOQ-AWEZNQCLSA-N 304.390 2.952 0 1 DFAF NCc1c(-c2ccccc2Cl)ccc2ncn(CCO)c12 29124795 YJKAURSCBYQFJU-UHFFFAOYSA-N 301.777 2.808 0 1 DFAF COc1cc(/C=C\c2ccc(OC)c(N)c2)cc(OCCO)c1 40828463 ZCFKWPLHTSKJQB-ARJAWSKDSA-N 315.369 2.828 0 1 DFAF CC(C)(C)OC(=O)NC[C@@H](NO)c1c[nH]c2cc(F)ccc12 71340806 CKTBGTPUJHKZBC-CYBMUJFWSA-N 309.341 2.852 0 1 DFAF O=C1CS(=O)(=O)[C@H](c2ccccc2)N1c1cccc(Cl)c1 95784983 SWPSIQQZEOYTHT-OAHLLOKOSA-N 321.785 2.800 0 1 DFAF OC/C=C/c1cc(N2CCOCC2)c2cc(Cl)c(F)cc2n1 96935463 UGFFAGRJSSPGRE-OWOJBTEDSA-N 322.767 2.869 0 1 DFAF C[C@H](NC(=O)COC(=O)Cc1ccsc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101936393 ZNUWNITWYXPFOL-CTHBEMJXSA-N 321.442 2.775 0 1 DFAF Cc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1N 103170348 VOLDJSMDOSJYEZ-UHFFFAOYSA-N 300.406 2.538 0 1 DFAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCCc1cccc(F)c1 261104609 HDZWTAJVYGVJEQ-UIRBRWPFSA-N 311.400 2.519 0 1 DFAF CC[C@@H](Oc1ccccc1Cl)c1nc2c(O)nc(O)nc2[nH]1 587062922 YIDOEPHVXWSJLD-MRVPVSSYSA-N 320.736 2.948 0 1 DFAF FC(F)COc1cccc(-c2nc3cnc(Cl)[nH]c-3n2)n1 587122882 GYXMHALYRUKHIU-UHFFFAOYSA-N 311.679 2.664 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ncc4ccccn14)[C@@H](C2)C3=O 587435468 HDRUOBLQABBYMJ-SUMWQHHRSA-N 306.321 2.832 0 1 DFAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1cc(C)on1 587636662 BQDXVZWFQNIRSR-UHFFFAOYSA-N 302.261 2.621 0 1 DFAF C[C@H](CCc1nc2ccc(Br)nc2[nH]1)CC(=O)O 587959826 AWCNKFJLIBEGFV-SSDOTTSWSA-N 312.167 2.764 0 1 DFAF Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3O)nc12 653853365 UXGWRHXMVBGXEG-UHFFFAOYSA-N 317.352 2.694 0 1 DFAF CCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 1857750233 WXVNEOSSYWGZKW-UHFFFAOYSA-N 315.398 2.612 0 1 DFAF Cc1ccc2c(c1)nc1n2[C@H](CNCc2cccnc2)COC1 2356530678 PSMWUEXQTQQKCS-OAHLLOKOSA-N 308.385 2.601 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(c3ccccc3)[C@H]12 2356687133 GCFSRBVUNCDLNH-YDHLFZDLSA-N 320.414 2.714 0 1 DFAF CCCNC(=O)C[C@]1(C)N=C(c2cccc(Cl)c2)N(C)O1 74373804 OVASPDTYUJISQT-OAHLLOKOSA-N 309.797 2.596 0 3 DFAF C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@@]13C 254048055 VFPMCLQMAUVEHD-BKVXWODISA-N 306.446 2.930 0 3 DFAF Oc1ccc(Br)cc1C1=C[C@H](c2cccnc2)NN1 8418209 VFLXTFBJXGEKGT-GFCCVEGCSA-N 318.174 2.740 0 1 DFAF Cc1cc(N2C(=O)[C@H]3CCCN3[C@H]2c2ccccc2F)no1 58047696 FMGVPZGEWRKBBS-UKRRQHHQSA-N 301.321 2.632 0 1 DFAF CC(C)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 105284953 XSQDFRPRMRYUHM-GUYCJALGSA-N 309.413 2.562 0 1 DFAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)NC1CC1 2356293297 FXHRHWQWFHLDTF-MRVPVSSYSA-N 306.749 2.941 0 1 DFAF C[C@H]1Cc2cccc(C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)c2O1 26935661 WNVNMRCHAVYYBZ-YXQSOJMXSA-N 301.386 2.792 0 1 DFAF Nc1nc(O)c(N=O)c(NCCCOc2ccc(Cl)cc2)n1 27738602 XCESJZUKJHCVCE-UHFFFAOYSA-N 323.740 2.697 0 1 DFAF O=c1c2cc(Cl)ccc2ncn1CCCCn1ccnc1 26377704 JBEZJMCJDTWLQO-UHFFFAOYSA-N 302.765 2.727 0 1 DFAF Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(Cl)cc3c2n1 73195896 FYTOGKABZDAWFH-VIFPVBQESA-N 317.780 2.539 0 1 DFAF CN1CCN(C[C@@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 40394519 GSZWPQINNYSRIQ-SFHVURJKSA-N 320.452 2.852 0 1 DFAF in-vitro CC1(C)C(=O)[C@@H](O)[C@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(C1)C(=O)C[C@H]23 85883689 BSGGRZQAABTTBE-XBXSXNLMSA-N 302.414 2.914 0 1 DFAF in-man C[C@@H]1NS(=O)(=O)c2c(F)cccc2O[C@@H]1c1ccccc1 96021242 AAYIUDHGYIBRMT-HZMBPMFUSA-N 307.346 2.626 0 3 DFAF CC(=O)N1CCC[C@H]2[C@H]3CC4=C(CCC(=O)N4)[C@]21C[C@@H](C)C3 238764195 LAOOFUIOMQMEJA-KTMFAHBVSA-N 302.418 2.598 0 1 DFAF O=C(NCc1cccc(F)c1)n1sc2ccccc2c1=O 96271396 ROSCSNSYQBRGQG-UHFFFAOYSA-N 302.330 2.960 0 1 DFAF COC(=O)c1[nH]c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C 587396513 LLHRCAUNCTWQNR-CQSZACIVSA-N 314.341 2.707 0 1 DFAF O[C@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)C1CCOCC1 586913542 NCWDTFGIDROCPK-LBPRGKRZSA-N 316.279 2.922 0 1 DFAF Cc1cnc2[nH]c(CCNC(=O)OCc3ccccc3)nc2c1 587228854 ZLKZBFUYQPCFQX-UHFFFAOYSA-N 310.357 2.735 0 1 DFAF Oc1cccc2c1OCC(c1nc3ncnc(Cl)c3[nH]1)=C2 586908206 MGZWLAXAKLHNCB-UHFFFAOYSA-N 300.705 2.645 0 1 DFAF NC(=O)c1cccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12 587164201 ZTKSUASPCOCVHX-UHFFFAOYSA-N 311.316 2.616 0 1 DFAF Cc1c(-c2nc3cnncc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587030148 ZQSKKZZRHDDXTC-UHFFFAOYSA-N 324.369 2.503 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@H](C(=O)c3ccccc3)c3cccc1c32 963035118 ZBRHABPTUGQFJA-FZKQIMNGSA-N 306.365 2.664 0 1 DFAF O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1 81277406 RIOHCKUJHQJDQN-UHFFFAOYSA-N 311.316 2.823 0 1 DFAF O=C(O)c1cnc(Nc2ccc(-c3ccccc3)cc2)[nH]c1=O 223049942 PRGWFVJTCRFDAR-UHFFFAOYSA-N 307.309 2.879 0 1 DFAF C[C@@H]1[C@@H](NC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)CCC[C@H]1C 13132281 ATMGIUWACRWJMB-NYTXWWLZSA-N 303.450 2.949 0 1 DFAF Cc1onc(-c2ccc(F)cc2)c1C(=O)N[C@H]1CCCC[C@H]1O 773416 ALWADPFLTJIRLS-UONOGXRCSA-N 318.348 2.822 0 1 DFAF CN(C)c1ccc(-c2nnc(SC[C@@H]3CCCO3)n2C)cc1 1332823 RYKAUNFVWLPCHA-AWEZNQCLSA-N 318.446 2.819 0 3 DFAF O=C(NCc1cccs1)C1CCN(c2nccs2)CC1 1350952 KZRUBWJEHDFSJI-UHFFFAOYSA-N 307.444 2.737 0 3 DFAF C[C@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@@]21C 2356399347 SVUCVTQMJOSTKG-UKBILQQUSA-N 316.441 2.962 0 1 DFAF O=C(CC=CC(=O)N1CCCCC1)c1ccc2c(c1)OCO2 2356284133 PJTORMQOZYGIDS-UHFFFAOYSA-N 301.342 2.557 0 1 DFAF COc1ccc(-n2c(=O)c3c(c4cccnc42)OCCC3)cc1 28762333 KJRCLCOFRSWOOW-UHFFFAOYSA-N 308.337 2.719 0 1 DFAF C[C@H]1Cc2cc(F)cc(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 101274900 ITPCIXZLLSUVGL-BPNCWPANSA-N 319.376 2.931 0 1 DFAF CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc21 29133163 SWJAFTBYNQPGLT-INIZCTEOSA-N 308.381 2.784 0 1 DFAF O=C1NCCc2[nH]c(-c3ccnc(Nc4ccccc4)n3)cc21 28970653 YOJCMEFJFBXYOX-UHFFFAOYSA-N 305.341 2.501 0 1 DFAF COc1ccc([C@H]2CNC[C@@H](c3ccc(O)cc3)O2)cc1OC 13385569 GYSLLZNELIMPOS-ZWKOTPCHSA-N 315.369 2.812 0 1 DFAF biogenic COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1O 224951083 DZSCHUVHPWQTCQ-UHFFFAOYSA-N 304.342 2.909 0 1 DFAF Cc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1 45348047 IUZJLAZMQMGQLI-UHFFFAOYSA-N 308.341 2.678 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13CC(=O)[C@H](CC[C@@H]21)C3 238773748 AEWXPTPDMUDJQX-MNSRNUEESA-N 306.446 2.932 0 1 DFAF NC(=O)c1sc2cncc(N3CCc4ccccc4C3)c2c1N 621429332 HBTJSQNXSXZERB-UHFFFAOYSA-N 324.409 2.540 0 1 DFAF Brc1c[nH]c2nc(-c3occ4c3CCC4)nc-2n1 586905149 HUSCKXHQBOYDOI-UHFFFAOYSA-N 305.135 2.816 0 1 DFAF O=C(O)c1cccnc1SCc1nc2cccc(O)c2[nH]1 586969310 VVRKKETWZSMYLQ-UHFFFAOYSA-N 301.327 2.654 0 1 DFAF N[C@]1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCOC1 587247275 OIBGVFJQDXUINT-LLVKDONJSA-N 316.586 2.553 0 1 DFAF Clc1nccnc1N1CCC(c2nc3cccnc3[nH]2)CC1 587085295 RFAOPLNDCCIWRE-UHFFFAOYSA-N 314.780 2.785 0 1 DFAF CS(=O)(=O)c1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 586925552 GUAOPSLINRDVRR-UHFFFAOYSA-N 307.762 2.682 0 1 DFAF CCO[C@H](C)c1nc(C)c(-c2nc3ccnc(N)c3[nH]2)s1 587014475 LULIJHIMVBCJOS-MRVPVSSYSA-N 303.391 3.070 0 1 DFAF c1coc(CNCc2ccc(-c3nc4ncc[nH]c-4n3)cc2)c1 587232198 NVDZGNSKJFEWEI-UHFFFAOYSA-N 305.341 2.854 0 1 DFAF Nc1cc2nc(-c3cc(F)cc(Br)c3)[nH]c2cn1 587161544 VXLVIIGLWKRMQC-UHFFFAOYSA-N 307.126 3.109 0 1 DFAF Cc1cc(C)cc(-n2c(O)cc(Sc3nnc[nH]3)c2O)c1 169689072 QZXDVMDUVUGNDY-UHFFFAOYSA-N 302.359 2.775 0 1 DFAF CCCC1=Nc2ncnn2[C@H](c2cccs2)[C@H]1C(=O)OCC 169690764 GTMKYTATFZTZSE-QWHCGFSZSA-N 318.402 2.995 0 1 DFAF O=C(NCc1ccco1)[C@H]1Cc2c(-c3ccccc3)ccnc2O1 1857580564 IUNZPHKIPSVHBD-QGZVFWFLSA-N 320.348 2.962 0 1 DFAF Cc1cc(OC2CCOCC2)cc(C(=O)Nc2ccccn2)n1 1857616593 IPXNGCJWUUICGN-UHFFFAOYSA-N 313.357 2.595 0 1 DFAF Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1 1857765674 NBFQZZXPJYKQDP-UHFFFAOYSA-N 310.748 2.918 0 1 DFAF COc1c2occc2c(OC)c2c(=O)cc(CN(C)C)oc12 29405515 HHUBXYHCHOOUKT-UHFFFAOYSA-N 303.314 2.618 0 1 DFAF Cc1cc2ccccc2c(=O)n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 211935 IUMMEPFBQSGITC-ZIAGYGMSSA-N 312.413 2.814 0 1 DFAF O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccccc1 3589279 WDUXXSGIDJMTQX-JKSUJKDBSA-N 310.349 2.990 0 1 DFAF C[C@@H](NC(=O)COC(=O)Cc1ccsc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101936397 ZNUWNITWYXPFOL-QHSBEEBCSA-N 321.442 2.775 0 1 DFAF Cc1nc2ccccc2nc1/C=C/c1nc(N2CCCC2)nn1C 217432181 MJPMXQQOVYVNGQ-MDZDMXLPSA-N 320.400 2.837 0 1 DFAF CCOc1cc2c(cc1OCC)C(c1ccccc1)=NNC(=O)C2 73156254 IKCMRAWSDSUQMJ-UHFFFAOYSA-N 324.380 2.909 0 1 DFAF COc1cc(CO)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144912750 VKTAJQFERGDDBP-OAHLLOKOSA-N 310.271 2.966 0 1 DFAF C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23CC[C@@H]1[C@H]4C(=O)OC 238775570 FQUATCWNCBPXHL-ALVVIVCVSA-N 324.424 2.911 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)[C@H]3O 257545537 SSTASBUCOHAYRJ-BEWNIRRWSA-N 318.457 2.787 0 1 DFAF endogenous,in-man c1ccc(-c2ccc([B@@-]3(c4ccccc4)NCCO3)cc2)cc1 261189370 YOIUSSNXEXGLRW-NRFANRHFSA-N 300.190 2.530 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(=O)O)c(C)[nH]1)O2 587397101 SAROVEZFGMVXBK-AWEZNQCLSA-N 300.314 2.618 0 1 DFAF COC(=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812570 ZUAYOHBSCSSLDC-CPFSXVBKSA-N 316.170 2.511 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CN(C(C)C)C[C@H]1C)[C@@H](C2)C3=O 587439894 XGCUCFLYNWAXEH-VZSAFFHGSA-N 301.386 2.542 0 1 DFAF N[C@@H](Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O 1772629150 NXYXVZZYVSIIEB-AWEZNQCLSA-N 319.744 2.660 0 1 DFAF COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1 13580848 RKFQENIRKKUKNW-UHFFFAOYSA-N 301.375 2.591 0 1 DFAF N=c1cc(OCc2c(Cl)cccc2Cl)c2nn[nH]c2[nH]1 1857553644 XNDFXITWUCSEBB-UHFFFAOYSA-N 310.144 2.651 0 1 DFAF CO[C@@H](C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1 1857581185 NOJXJFRXOZTARD-NSHDSACASA-N 321.402 2.821 0 1 DFAF CCOC(=O)c1nc2ccccc2[nH]c1=Nc1ccc(O)cc1 1857745879 AWAJVFRNFFRTEE-UHFFFAOYSA-N 309.325 2.678 0 1 DFAF COc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2O)cc1 6484536 KDSLTPMYSWNWDZ-UHFFFAOYSA-N 312.277 2.872 0 1 DFAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1cc(C)cc(C)c1 27723787 IGSRBHAOMLDLQK-GFCCVEGCSA-N 323.414 2.637 0 1 DFAF O=C(O)[C@@H]1CS[C@H](c2ccco2)N1C(=O)Cc1ccccc1 71315845 OIIMJMBPFCFPLE-SWLSCSKDSA-N 317.366 2.550 0 1 DFAF Cc1[nH]c(C(=O)NC2CC2)cc1Cc1cnc(C(F)(F)F)nc1 1911586256 JJEMBYJLSBHVAI-UHFFFAOYSA-N 324.306 2.615 0 1 DFAF O=C1NCCc2c1ccc1[nH]cc(CCNCc3ccccc3)c21 43066286 PPOZJOPYBNSFPF-UHFFFAOYSA-N 319.408 2.786 0 1 DFAF COc1cc(-c2coc3ccc(OC)c(O)c3c2=O)ccc1O 238746390 VVGAWJLGUUHMSG-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF COc1cccc(CC(=O)Nc2nc(O)c3cc(C)ccc3n2)c1 299818771 ACBQOZROXNTLCH-UHFFFAOYSA-N 323.352 2.834 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)nn1)CC2=O 587482767 KDMNTGCFUSZKAE-KRWDZBQOSA-N 314.341 2.721 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H]3C(=O)O 586991323 TXOUZBCXTAZEGK-JTQLQIEISA-N 317.300 2.876 0 1 DFAF C=C(NC(C)=O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587202924 IIWRFCXSUDPMOM-UHFFFAOYSA-N 320.221 2.719 0 1 DFAF Nc1ccc(C(=O)CCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 587252357 YTZDWUHOQVDAJD-QGZVFWFLSA-N 323.356 2.684 0 1 DFAF C[C@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCCCO4)s1 587020728 AVIKEBKCWJDDCL-QMMMGPOBSA-N 317.370 2.901 0 1 DFAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)C3CC3)nc2c1 587255689 NFBXPASSUGGPMI-SNVBAGLBSA-N 324.178 2.522 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc(F)nc1F)[C@@H](C2)C3=O 587429322 UHCXFDHJXSCHJV-BONVTDFDSA-N 303.264 2.857 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cccc(OC)c3[nH]1)C2 587247633 VKMREJCSDAVZPY-IBGZPJMESA-N 323.396 2.923 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1c(C)nsc1N)[C@@H](C2)C3=O 587449456 APTQBRYGIUKZHJ-MGPLVRAMSA-N 316.382 2.705 0 1 DFAF O=C(O)CCS/C=C1\NC(=O)c2c(sc3c2CCCC3)N1 958059178 ZBNYZYUQKINYGF-JXMROGBWSA-N 324.427 2.789 0 1 DFAF CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 5414111 XHSWNAWNVXTEEN-IVMMDQJWSA-N 313.353 2.583 0 1 DFAF N=c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)c[nH]1 1857594706 QYGDMXTZOLOJPL-UHFFFAOYSA-N 303.325 2.576 0 1 DFAF CCOC(=O)[C@]12C[C@]1(C1CC1)c1cc(Cl)ccc1NC2=O 101396232 KTUQAHRDGZXTES-JKSUJKDBSA-N 305.761 2.893 0 1 DFAF N#Cc1cc(NS(=O)(=O)c2ccccc2C#N)ccc1Cl 10514929 ZNKJHVRQBSVXQQ-UHFFFAOYSA-N 317.757 2.884 0 1 DFAF CN1CCCN(CCn2ccc3ccc(C(C)(C)O)cc32)CC1 26495329 WXDFIXAXEPHWCN-UHFFFAOYSA-N 315.461 2.506 0 1 DFAF Cc1ccc(C)c(NC(=O)[C@@H]2NC(=O)C[C@H]2c2ccccc2)c1 20852275 AMVUYCMSMBKUQH-MAUKXSAKSA-N 308.381 2.914 0 1 DFAF CCOC(=O)[C@]12C[C@@]1(C1CC1)c1cc(Cl)ccc1NC2=O 34821492 KTUQAHRDGZXTES-HZPDHXFCSA-N 305.761 2.893 0 1 DFAF Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1CNC(N)=O 1911581758 AUMPJBBUBBSASW-AWEZNQCLSA-N 314.433 2.808 0 1 DFAF COc1ccc(C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2)cc1 473136618 SVPXGHZOSSXKEW-AUUYWEPGSA-N 313.397 2.980 0 1 DFAF COC(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1 587652420 DJDXTVJEIIPHJF-UHFFFAOYSA-N 314.728 2.826 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586963835 RMSXLQHWZJULCL-ZETCQYMHSA-N 312.358 2.788 0 1 DFAF O=C(Cc1cccs1)n1ncc2ccc(Cl)cc2c1=O 587654217 PZQVNPGDZDGJFV-UHFFFAOYSA-N 304.758 2.994 0 1 DFAF N=c1[nH]c2nc(-c3cc(N)cc4ccccc34)nc-2c(Cl)[nH]1 587252551 ZDYVMVGEABCQSA-UHFFFAOYSA-N 310.748 2.773 0 1 DFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587787735 WHLFVJFAGPPAKO-HUUCEWRRSA-N 322.364 2.999 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)c(N)c1 587369284 YJHHIOHOKJUQPW-UHFFFAOYSA-N 302.721 2.647 0 1 DFAF CCOC(=O)[C@]1(CC(=O)C(C)C)NCCc2cc(C)c(F)cc21 962088596 GOBRJASTQIATMA-GOSISDBHSA-N 321.392 2.653 0 1 DFAF O=C(Nc1nncs1)c1cn2cc(-c3ccccn3)ccc2n1 139571308 HGVCJDAPFAKUPF-UHFFFAOYSA-N 322.353 2.500 0 1 DFAF Cc1c(C2=NNC(=O)S[C@@H]2C)ccc2c1C(C)(C)C(=O)N2 13447631 ZWMBULGGUOBJFZ-MRVPVSSYSA-N 303.387 2.774 0 1 DFAF COc1ccc([C@H]2CCN3C(=O)NC[C@@H]23)cc1OC1CCCC1 13744674 CXPNXCHISHWKQD-CABCVRRESA-N 316.401 2.898 0 1 DFAF C[C@@H]1[C@H](NC(=O)c2ccc(-c3ccc(F)cc3)cn2)CCN1C#N 1857548548 SBWGJUSHWMJPLJ-MLGOLLRUSA-N 324.359 2.561 0 1 DFAF COc1ccc([C@@H](O)c2sc3nnc(C)c(C)c3c2N)cc1 1857595368 UTSTZNOQLUFBQE-CQSZACIVSA-N 315.398 2.981 0 1 DFAF Cc1nc(C)c(CSc2nnnn2-c2ccccc2)nc1C 103300805 UWAABRYHPGWJIP-UHFFFAOYSA-N 312.402 2.670 0 1 DFAF CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O 103190685 YDKIXYQGCFLPKV-UHFFFAOYSA-N 304.302 2.547 0 1 DFAF C[C@@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H]4[C@@](C)(CC[C@@]4(C)CO)C[C@@]132 2356323540 CKUSNMUHQVDMMP-CEJFDLMASA-N 322.489 2.969 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CCC2=O 61946638 BPQAKCJOAQKQNS-XHAXUUNYSA-N 304.430 2.850 0 3 DFAF Cc1ccc([C@H](O)[C@@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26008923 ZQCUPHXTIYEYEM-RBUKOAKNSA-N 323.396 2.516 0 1 DFAF O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1=S 39130440 QHPLTDIUHDOLLJ-UHFFFAOYSA-N 310.378 2.570 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C=O)CC2 13481261 GMORLRAMBXQBJI-HNNXBMFYSA-N 309.365 2.983 0 1 DFAF biogenic COc1ccc(-c2cc(C[C@H](C)O)ccc2O)cc1C[C@H](C)O 72142321 NUXDOJPLSMOYCM-STQMWFEESA-N 316.397 2.914 0 1 DFAF CS(=O)(=O)c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1 40565353 CVTHIBARZDDKKN-UHFFFAOYSA-N 315.350 2.717 0 1 DFAF COc1cc(/C(=C/OC(C)=O)COC(=O)C(C)C)c(O)cc1C 238767703 KIPMKPHFGQCZGE-MDWZMJQESA-N 322.357 2.812 0 1 DFAF COc1cc(N2C(=O)[C@@H]3CCCC[C@H]3[C@H]2O)c(F)cc1Cl 299846075 GTLKSCUQLBJPJS-RFXMVYNHSA-N 313.756 2.959 0 1 DFAF CCOC(=O)CC1c2cccc(O)c2C(=O)c2c(O)cccc21 473154562 INUZUFXIWLUKHC-UHFFFAOYSA-N 312.321 2.727 0 1 DFAF COc1cc(-c2nc3cccnc3[nH]2)nn1-c1ccccc1F 587155187 BBYJJIOEXULDOQ-UHFFFAOYSA-N 309.304 2.958 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1CC(=O)N(C)C)O2 587388204 XXFWIHRFNWKNAJ-KPZWWZAWSA-N 316.401 2.560 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(C)nc(C)cc3[nH]1)C2 587247338 PJFQQBQWTSIOTD-LJQANCHMSA-N 322.412 2.926 0 1 DFAF COc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1F 587249317 HBWAYHPOEUNGAB-UHFFFAOYSA-N 315.304 2.582 0 1 DFAF COc1cc2c(cc1O)-c1cc3ccc(OC)c(=O)c-3cn1CC2 584905525 DRAPVRZDBZHUPL-UHFFFAOYSA-N 323.348 2.899 0 1 DFAF in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2COC2)N1 587836198 SQYRPBXUSGKIBS-FUXBKTLASA-N 300.171 2.810 0 1 DFAF O=C(NCc1ccncc1)c1cc(C(=O)c2ccccc2F)c[nH]1 1857583316 MIYYEGRKJFWYAD-UHFFFAOYSA-N 323.327 2.710 0 1 DFAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C2 103225566 JVTVRXKDFIUSAG-OLMMMNRUSA-N 301.430 2.921 0 1 DFAF CN(C)CCNC(=O)c1cccc2nc(-c3ccccc3)n(C)c12 27900735 DUUXCNRTVBJFQN-UHFFFAOYSA-N 322.412 2.532 0 1 DFAF COc1c2cc(OC[C@@H](O)C(C)(C)O)ccc2nc2occc12 2356727052 FQVXCRMUEQGGPQ-CQSZACIVSA-N 317.341 2.500 0 1 DFAF CN(C)CC(=O)N1Cc2cccc3c2N(CC3)c2ccccc21 28771354 KLJDYXSRMLNVRH-UHFFFAOYSA-N 307.397 2.789 0 1 DFAF CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1 33834812 BJLQEYLWUSSEKH-HNNXBMFYSA-N 304.434 2.862 0 1 DFAF Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CCC1 1911576018 BRIQJJKRBGAECD-UHFFFAOYSA-N 316.752 2.974 0 1 DFAF O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cc3c(cc21)OCO3 45301724 NUWYERFBSACXKE-UHFFFAOYSA-N 301.685 2.896 0 1 DFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCCCC 82199153 FEKXHJCFOOLACJ-JEYQBLLFSA-N 324.465 2.655 0 1 DFAF OCCNc1nccnc1Oc1ccc(Nc2ccccn2)cc1 147861805 DCCRFVUNVQAQGI-UHFFFAOYSA-N 323.356 2.812 0 1 DFAF CCCN(C)CCc1csc(N2CCN(CCC)CC2)n1 98084907 MYBMUOJIKDWJJP-UHFFFAOYSA-N 310.511 2.559 0 1 DFAF CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@@H]1c1cccc(O)c1 95589254 NPKPENKEXVSABO-QGZVFWFLSA-N 312.325 2.501 0 1 DFAF O=C(O)c1ccccc1/C=C/c1nc2c(Cl)ncnc2[nH]1 586878672 GNNHCNWAWXQVQU-AATRIKPKSA-N 300.705 2.875 0 1 DFAF CC(C)[C@H](c1nc2ccnc(N)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197571 IHAMJUYLRGERNZ-GFCCVEGCSA-N 319.409 3.104 0 1 DFAF Oc1nc(O)c2ccc(-c3ccccc3Br)nc2n1 587367518 XMCMVEWTXMOGEE-UHFFFAOYSA-N 318.130 2.866 0 1 DFAF Cc1ccc(CCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1N 587250917 RXQDPQOPGNEVBX-UHFFFAOYSA-N 321.306 2.999 0 1 DFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587787733 WHLFVJFAGPPAKO-GJZGRUSLSA-N 322.364 2.999 0 1 DFAF COc1ccccc1OCCNC[C@H]1COC2(CCCCC2)O1 1772603793 SCQOKSSITLYTJW-HNNXBMFYSA-N 321.417 2.739 0 1 DFAF CC(=O)Nc1ccccc1O[C@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 12631034 CQKUXIHJJBNVMQ-HZSPNIEDSA-N 318.417 2.917 0 3 DFAF Cn1cccc1C(=O)[C@H](c1ccccc1)N1CCSCC1 13645919 XKTIMFPAATVVSC-INIZCTEOSA-N 300.427 2.998 0 1 DFAF COC(=O)NS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 13747584 INXBLTLZJZSSRJ-UHFFFAOYSA-N 314.407 2.946 0 1 DFAF Cc1nn(C)c2nc3cc(F)ccc3c(NCCCN(C)C)c12 169329746 ZFCOSSUNTCNMFY-UHFFFAOYSA-N 315.396 2.933 0 1 DFAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2 13766750 UVSIFVBCHJEYJP-UHFFFAOYSA-N 322.817 2.787 0 1 DFAF in-vivo N[C@H]1C[C@@H](N)c2c(Br)sc(Br)c21 1655374 AGOSPOJAHAQBDE-WSOKHJQSSA-N 312.030 2.676 0 1 DFAF CC(C)(C)c1cc(NCCC(=O)O)nc(-c2ccccn2)n1 2523503 APUNHLVVTXNFAI-UHFFFAOYSA-N 300.362 2.723 0 1 DFAF CO[C@]12CC3=CCC[C@H](C)[C@]3(C)[C@@H](OC(C)=O)C1=C(C)C(=O)O2 2356457390 OFZOWDOMRNLIBU-CGAVHFNPSA-N 320.385 2.900 0 1 DFAF CCCN(C)C(=O)c1c(-c2ccc(OC)cc2)noc1[C@@H](C)O 2356293092 CADNIKAJKBYSQV-LLVKDONJSA-N 318.373 2.886 0 1 DFAF CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2)N=C1C 101631545 YVIABIZQVAEDDH-XYOKQWHBSA-N 317.341 2.894 0 1 DFAF COC[C@]1(O)[C@@H](CO)[C@H]2C[C@H]3CCC4(CCCC4)[C@@]2(C)[C@]31C 2356769443 FLAISZZHUJJTFV-NWBNHEMOSA-N 308.462 2.989 0 1 DFAF COc1c(O)ccc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 14763422 UXAJJVDCDOFKCY-MEBBXXQBSA-N 314.293 2.739 0 1 DFAF biogenic OC[C@@H]1[C@@H](Cc2ccc(O)cc2)CO[C@H]1c1ccc(O)cc1 73294384 VTBUYLULHBDANC-QGTPRVQTSA-N 300.354 2.637 0 1 DFAF C[C@H](N)Cc1c2c(c(Br)c3c1OCC3)OCCC2 40421106 WYFSZAHECAHNFL-QMMMGPOBSA-N 312.207 2.599 0 1 DFAF CNc1cc(Cl)ccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587067247 PSMPBAHRLILKQP-UHFFFAOYSA-N 309.160 2.733 0 1 DFAF COc1cccc([C@@H](C)Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587931286 NDSRDYLXVDZILX-QMMMGPOBSA-N 317.780 2.725 0 1 DFAF COC(=O)c1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2cn1 587173544 DIOHKHHUXGGYRC-CQSZACIVSA-N 313.288 2.560 0 1 DFAF COC(=O)Nc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 587243435 LIXULCBCRMPRAB-UHFFFAOYSA-N 303.709 2.803 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(N)=S)(c1ccccc1)O2 587412241 YEBMMSOVPYZRRW-KRWDZBQOSA-N 312.394 2.724 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1n[nH]cc1Br)O2 587370074 BFGRNAPFCBATKG-LLVKDONJSA-N 322.162 2.769 0 1 DFAF CCOC(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586906941 GEPCBPGTJHMOQF-SNVBAGLBSA-N 302.330 2.549 0 1 DFAF Cc1ccc(-c2cc(NC[C@@H](O)CO)c3ccccc3n2)cc1 13818379 XZWNGTTUMQNTDT-OAHLLOKOSA-N 308.381 2.975 0 1 DFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC 14757478 FTFPXINQVCVDEY-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF endogenous,in-man Cc1ccccc1SC1CCN(C(=O)[C@H]2[C@H]3CNC[C@H]32)CC1 1857575154 UKYPTFXZNOCGOU-SCAQPMJSSA-N 316.470 2.544 0 1 DFAF COc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1 1857619927 FNIIINBSDZOVDF-UHFFFAOYSA-N 322.320 2.967 0 1 DFAF O=C1C[C@@H](c2ccccc2)/C(=C\I)O1 100696467 BTNAULOGRAPUBV-HZAKCSEPSA-N 300.095 2.994 0 1 DFAF CC[C@]12CC[C@H](O)N3CCc4c(n(c5ccccc45)[C@H](O)C1)[C@H]32 2356568156 GPZAAEDJFTXBIR-NBMJBFSESA-N 312.413 2.944 0 1 DFAF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@@H](O)C[C@H]12 2356595988 AECDEEAQXMHYHE-MBLYQLFDSA-N 306.446 2.930 0 1 DFAF C[C@@H]1[C@H](O)CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CC[C@]4(C)CO)C[C@@]132 2356791265 INFSJTQGRIEHHW-DHEXNJLNSA-N 306.446 2.787 0 1 DFAF COC(=O)[C@H](c1cccc(Br)c1)[C@H]1CCCCN1 64380898 JMCTXWAIACSNAZ-CHWSQXEVSA-N 312.207 2.848 0 1 DFAF CCCC(=O)N1CC[C@@]1(C)C(=O)NCc1ccccc1SC 61908121 OEMFRXSMLALFFO-KRWDZBQOSA-N 320.458 2.816 0 3 DFAF COc1cccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@H]3C2)c1 74377181 AGVYISPFIUIWRL-DLBZAZTESA-N 322.364 2.570 0 3 DFAF CC(C)(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCCCO3 315176634 ICMDHAQBCUAAGB-UHFFFAOYSA-N 304.346 2.768 0 1 DFAF CC(C)(CN)NCc1coc(-c2ccccc2Br)n1 72183102 XKCXILHCAQXTTN-UHFFFAOYSA-N 324.222 2.931 0 1 DFAF COc1ccccc1Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1 43018120 IDUSSWPUHAVXSS-UHFFFAOYSA-N 309.321 2.826 0 1 DFAF COc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1 43121452 PONADOYAURXJAH-UHFFFAOYSA-N 322.412 2.665 0 1 DFAF Cc1nc2ccccc2c(=O)n1Nc1cc2ccccc2oc1=O 98083338 VZBVGAKXDFLFSB-UHFFFAOYSA-N 319.320 2.687 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CC[C@@H]2O 238745438 XBVMKNINHWDETP-LXHSEZJASA-N 306.446 2.930 0 1 DFAF Cc1ccc(N2C=C(c3ccccc3)[C@H]3C(NN)=NC=N[C@@H]32)cc1 98082672 GWAMQWXXQUZGBA-PKOBYXMFSA-N 317.396 2.702 0 1 DFAF O=C(C1CCC1)N1CCCn2nc(COc3ccccc3)cc21 473153091 YNBNWPHFPQRKNO-UHFFFAOYSA-N 311.385 2.999 0 1 DFAF Cc1ncsc1CCc1nc2nc(Br)c[nH]c-2n1 587026726 HFIRFMUNIIWCFD-UHFFFAOYSA-N 324.207 2.617 0 1 DFAF FC(F)(F)[C@@](F)(Cl)c1nc2c(S)nc(S)nc2[nH]1 587089356 BMQNKKLWRYKRCI-ZCFIWIBFSA-N 318.708 2.854 0 1 DFAF Oc1nc(O)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2n1 587024093 VIAJZJXSHJGJBW-UHFFFAOYSA-N 317.355 2.616 0 1 DFAF O[C@@H](c1nc2cc(Cl)c(Cl)nc2[nH]1)C1CCOCC1 586912759 GLWZYMWFWCCGGZ-SECBINFHSA-N 302.161 2.725 0 1 DFAF CO[C@@H]1C[C@H](c2ccccc2)Cc2cc3c(O)nc(O)nc3nc21 587560910 IXWVRDNJNZXAEI-BXUZGUMPSA-N 323.352 2.854 0 1 DFAF O[C@H](c1ccc(Br)cc1)c1nc2cccnc2[nH]1 586996772 KGJRCLPSKQTOSU-LLVKDONJSA-N 304.147 2.802 0 1 DFAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(C)nc3[nH]2)c1 586921458 IPAOSIJJNOESFR-UHFFFAOYSA-N 315.398 2.651 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](O)C3 586990134 DEEMEIJCFIMLJP-SECBINFHSA-N 303.317 2.611 0 1 DFAF Oc1nc(S)nc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12 586889180 LFKDVCUJKOOOCD-MLPKBAJKSA-N 302.403 2.815 0 1 DFAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nn1C(C)C 962898928 GHFZKYCCDNWLSW-HOCLYGCPSA-N 317.364 2.600 0 1 DFAF CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1 13369440 ATDHCZKCFPIQOT-KRWDZBQOSA-N 301.342 2.759 0 1 DFAF biogenic,in-vitro CC(=O)N1Cc2c(-c3nc(C4CC4)no3)ncn2-c2ccccc21 13735007 WFNMLVOIKJYVOB-UHFFFAOYSA-N 321.340 2.666 0 1 DFAF COc1cc(O)c(OC)c2c1[C@H]1COc3cc(O)ccc3[C@H]1O2 14763536 ANISVKAXQQBELV-MEBBXXQBSA-N 316.309 2.725 0 1 DFAF biogenic C[C@@H]1C/C=C\CC/C=C\[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1 169298541 DRIZFYXNZQASTN-RHLBIZOCSA-N 318.369 2.843 0 1 DFAF CC1(C)CC(=O)[C@@H]2C(=Nc3ccc(Cl)cc3S2(=O)=O)C1 169715442 OSOJMXJZXJZWQK-ZDUSSCGKSA-N 311.790 2.958 0 1 DFAF O=C1Nc2ccccc2C12CCN(c1ccc(Cl)nn1)CC2 1857572450 WFVXEYWCYFBQQS-UHFFFAOYSA-N 314.776 2.620 0 1 DFAF OC1(CNc2nc(-c3ccncc3)nc3cnccc23)CCCC1 1857614857 JGSVJTXJVYOCFL-UHFFFAOYSA-N 321.384 2.804 0 1 DFAF NC(=O)c1cc2ccsc2n1-c1cccc(CCC(=O)O)c1 1857629068 GIYGIVILCZSAFY-UHFFFAOYSA-N 314.366 2.808 0 1 DFAF CCOC(=O)N1c2ccccc2N(C(=O)OCC)C1CC(C)=O 103286492 GYEZTLDNKORPAR-UHFFFAOYSA-N 320.345 2.931 0 1 DFAF CC=C(C)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 2356726665 QTXRRQPFTMGEOP-ILOCAZANSA-N 318.461 2.791 0 1 DFAF CS(=O)(=O)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1 66251321 XKZBFMKJNFOGOG-UHFFFAOYSA-N 315.354 2.884 0 1 DFAF COc1ccc2c(c1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763408 ZMNZBIACDAJCIU-QFYYESIMSA-N 314.293 2.739 0 1 DFAF biogenic CS(=O)(=O)Nc1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 586950111 APICVBJVQWUZKU-UHFFFAOYSA-N 322.777 2.650 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc3c(c1)ncn3C)O2 587391668 TUIJSUMXUNNKLI-SFHVURJKSA-N 322.368 2.740 0 1 DFAF Cc1c(F)ccc2c1[C@@H](c1cnn(-c3cccnc3)c1)NCC2 962147731 QEDIBPBNIXPGRD-GOSISDBHSA-N 308.360 2.950 0 1 DFAF O=C(COc1cncnc1)Nc1ccc(-c2ccccc2)cn1 1772656740 ULHIDJWAVDVCNX-UHFFFAOYSA-N 306.325 2.556 0 1 DFAF CCCN1CCO[C@@H]2Cc3c(SC)ccc(OC)c3C[C@H]21 13449153 IAQQIACRGFGBHE-GDBMZVCRSA-N 307.459 2.995 0 1 DFAF Cc1cncn1CCc1nc2c3ccccc3nc(=S)n2[nH]1 104203989 JACTWQCSQHSEGS-UHFFFAOYSA-N 310.386 2.688 0 3 DFAF O=c1[nH]c(COCCc2cccc(Cl)c2)nc2ncccc12 58590606 HEKFYWONLKTJOD-UHFFFAOYSA-N 315.760 2.731 0 1 DFAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F 100081555 UXUWXYVYMSXPBA-SNVBAGLBSA-N 311.316 2.733 0 1 DFAF O=C1[C@@H]([C@@H](O)c2cccc(O)c2)CCCN1Cc1ccccc1 103282543 MAJQSBJVSRMRNP-MSOLQXFVSA-N 311.381 2.864 0 1 DFAF CC(C)CNC(=O)C=CC=CCC[C@@H](O)C=CC=C[C@@H](C)O 2356454799 YBWQRWPZQDEHEI-IAGOWNOFSA-N 307.434 2.505 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2 100840248 FIPCEHZBLRYIJE-QWRGUYRKSA-N 319.792 2.998 0 1 DFAF COc1ccc([C@H]2C[C@H](c3ccc(O)cc3)NN2C(C)=O)cc1 28122377 VXZONNFKCWGVRK-QZTJIDSGSA-N 312.369 2.940 0 1 DFAF Cc1nccn1C(=O)c1cc2c(=O)[nH]c3ccccc3c2s1 20329381 MKOBLPLWECCMCV-UHFFFAOYSA-N 309.350 2.936 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 118928374 REVXZRCVOUBLKK-VGEABAKLSA-N 306.446 2.930 0 1 DFAF CC[C@]1(OC)c2ccccc2-c2ccc(C(=O)NC(=N)N)cc21 38237102 CUGPNBTWNFIVBP-SFHVURJKSA-N 309.369 2.590 0 1 DFAF O=c1[nH]c2nonc2nc1NC(c1ccccc1)c1ccccc1 1911580398 HIQWMBURLXVCBA-UHFFFAOYSA-N 319.324 2.508 0 1 DFAF CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC12CC2 143709989 YZHZQNRGXOPPNW-UHFFFAOYSA-N 303.365 2.886 0 1 DFAF FC(F)c1c(-c2nc3ccnc(Cl)c3[nH]2)cnc2ncnn12 587128192 IFBYGTWUEDOLHT-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF Cc1nn(Cc2nc3cccc(O)c3[nH]2)c(C)c1Br 586978990 NIGJQSGMOKXVJT-UHFFFAOYSA-N 321.178 2.893 0 1 DFAF N[C@H](c1ccsc1)c1nc2ccc(Br)nc2[nH]1 587025497 NKVXSPPXRDJQMW-SECBINFHSA-N 309.192 2.830 0 1 DFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccncn1 587660498 FZCJLFGCFPDONJ-UHFFFAOYSA-N 318.311 2.982 0 1 DFAF Cc1ccccc1NC1=C(c2c[nH]c3ccccc23)C(=O)NC1=O 28379024 TVOJDYAAOOQGPZ-UHFFFAOYSA-N 317.348 2.956 0 1 DFAF CC(=O)O[C@H]1CC2=C(C[C@H]1OC(C)=O)C[C@H](N1CCCCC1)C2 299849800 YWUMLXFLXDLBDH-BCDXTJNWSA-N 321.417 2.589 0 1 DFAF O=C(O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 1855919 LWQATOCZIYNKOK-UHFFFAOYSA-N 309.281 2.770 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@H]1C[C@H](O)C2 2356443802 ZCOQUXXSLIHNGG-PRLXGJMTSA-N 306.446 2.930 0 1 DFAF O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 58622267 WYFRGINYFOBUFE-VZJWBNGJSA-N 309.409 2.705 0 1 DFAF Cc1noc(C)c1Cn1cc(N2Cc3ccccc3C2=O)cn1 115731110 VITVLDHHFJULOH-UHFFFAOYSA-N 308.341 2.697 0 1 DFAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cc(F)ccc2C)C1 61905847 VGLISJLXGOOXQH-KRWDZBQOSA-N 306.381 2.513 0 3 DFAF CCOc1ccccc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1 28478228 NITPFGZFRBALRO-UHFFFAOYSA-N 320.352 2.945 0 1 DFAF CCCCS(=O)(=O)n1cc(C2=CCNCC2)c2ccccc21 28130076 PNPHMMKQJMFTAK-UHFFFAOYSA-N 318.442 2.996 0 1 DFAF CC(=O)C[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21 15043910 PKONROABJCPGSC-QNSHHTMESA-N 308.330 2.647 0 1 DFAF biogenic COc1cccc([C@@H]2C[C@@H](CN3CCCCC3)C(=O)N2C)c1 72176333 CSGURKIYEFTRHG-RDJZCZTQSA-N 302.418 2.701 0 1 DFAF C[C@H](NC1=NC(=O)[C@](C)(C2(O)CCC2)S1)c1ccc(F)cc1 40392297 ITBTWAJBZMDXOD-ZUZCIYMTSA-N 322.405 2.779 0 1 DFAF COc1cc2c(cc1O)C(C(=O)c1ccc(O)c(C)c1)=NCC2 238758359 VKCMOOBEMWSWTD-UHFFFAOYSA-N 311.337 2.643 0 1 DFAF COc1ccc(C)cc1NCCCc1nc2c(N)ccnc2[nH]1 587229423 XLSWAOVQRHEXCR-UHFFFAOYSA-N 311.389 2.902 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3c(S)nc(S)nc3[nH]1)C2 586883951 FEFTXJZODFDKQE-FXQIFTODSA-N 318.427 2.569 0 1 DFAF CC[C@H]1OCCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586909898 FXKKQCYJPPFLSB-TVQRCGJNSA-N 301.346 2.566 0 1 DFAF COC(=O)CC[C@H](N)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587258562 NLRAUHVNUJMOLH-QMMMGPOBSA-N 319.258 2.674 0 1 DFAF Cn1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(C(F)(F)F)c1 587115018 DBHSGZMKCGEDTN-UHFFFAOYSA-N 308.263 2.686 0 1 DFAF Cc1nc2ccc(Cl)cn2c1[C@H]1c2nn(C)cc2CCN1C 963954438 KFXBWOVZHAZOOB-MRXNPFEDSA-N 315.808 2.607 0 1 DFAF CCn1cc(C(=O)N(C)C)c(=O)c2ccc(-c3ccncc3)cc21 5848265 VFINZOGORRVLHQ-UHFFFAOYSA-N 321.380 2.785 0 1 DFAF Cc1nc2sccc2c(=O)n1NC(=O)Nc1ccc(F)cc1 1857763626 IVRYRDCGHVLCHX-UHFFFAOYSA-N 318.333 2.681 0 1 DFAF CN1CCCc2c1c1ccc(CN3CCCCC3)cc1[nH]c2=O 118734848 HUXCTKDHVNPVGX-UHFFFAOYSA-N 311.429 2.896 0 1 DFAF CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)C(=CS(=O)(=O)O)CC1 2356556512 DGQQFMFGQBQZSD-ZNMIVQPWSA-N 300.420 2.912 0 1 DFAF C[C@H](C(=O)O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 28711126 RXLWFGFWVCONSD-NSHDSACASA-N 305.355 2.676 0 1 DFAF CCOc1ccccc1-c1nc(CN(C)CC(OC)OC)co1 72184119 JAQSGDJVQLUFAL-UHFFFAOYSA-N 320.389 2.791 0 1 DFAF Cc1ccc(F)c(CNC(=O)Cc2c(C)n[nH]c2C)c1Cl 84703966 WFDFNUCRGNOMFC-UHFFFAOYSA-N 309.772 2.986 0 1 DFAF CC(=O)O[C@@H]1CC2=CCC[C@](C)(OC2=O)[C@@H](O)CC(C)(C)C1 238753853 PDWBJDXKOHWKOI-KEYYUXOJSA-N 310.390 2.511 0 1 DFAF Cc1ccc([C@](O)(C(=O)OC(C)C)[C@@H](O)c2ccccc2)cc1 95600281 YSWLRUMROQBDEN-PKOBYXMFSA-N 314.381 2.868 0 3 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H](O)C2)N1 587830616 FCEDUGNNSBVJCI-PWZJLYFZSA-N 314.198 2.863 0 1 DFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587785393 OARYFGUZSGMYRB-VXGBXAGGSA-N 309.325 2.607 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)nc(C)n1)[C@@H](C2)C3=O 587423385 XTCXCDJCSLMGJG-MGPLVRAMSA-N 316.744 2.936 0 1 DFAF CC(=O)N[C@H](Cc1nc2cc(C)cnc2[nH]1)c1ccc(C)cc1 587216507 COSAULRJZGAGFH-OAHLLOKOSA-N 308.385 2.995 0 1 DFAF CCn1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1F 587428709 QGEBZINOJZPODJ-MEBBXXQBSA-N 302.305 2.539 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(c1ncc(C)nc1C)[C@@H](C2)C3=O 587436656 SVBNQCRYFNLMRP-SCLBCKFNSA-N 310.353 2.765 0 1 DFAF COC(=O)c1occc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455530 ODJPQDZSQXLBJL-IAQYHMDHSA-N 314.293 2.564 0 1 DFAF COc1ccc2c(c1)[C@](CN)(c1ccncc1)N(C(C)C)CC2 962088918 HARJYYPLILULGA-IBGZPJMESA-N 311.429 2.559 0 1 DFAF Cc1nc(N)ncc1[C@]1(C)c2c(F)cccc2C[C@H]2CCCN21 963098368 GNFPFXRKOPWTOU-FZKQIMNGSA-N 312.392 2.790 0 1 DFAF CCO[C@@H]1C[C@@]2(NCCc3ccc(F)c(C)c32)[C@H]1n1cccn1 962088240 DLTCHTYDTJHUAK-NJAFHUGGSA-N 315.392 2.722 0 1 DFAF O=C1NC[C@H](CC2CCCCC2)N(CC2CCCCC2)C1=O 12726243 NMYFVVLOGICRCZ-INIZCTEOSA-N 306.450 2.864 0 3 DFAF C/C(=C\[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1)C(=O)O 13356568 ZFJQEOCQSGFKLB-HVRXBJOCSA-N 319.401 2.896 0 1 DFAF COc1ccc2c(c1O)O[C@@H]1c3ccc(OC)c(O)c3OC[C@H]21 14763452 TYCXZCXHNKDQCZ-MEBBXXQBSA-N 316.309 2.725 0 1 DFAF endogenous,in-man CCOCCCNC(=O)Nc1ncc(-c2ccccc2)n1C 15786040 YXHNTOUURHLWSG-UHFFFAOYSA-N 302.378 2.635 0 1 DFAF CCOC(=O)c1cc(-c2ccccn2)[n+]([O-])c(-c2ccccn2)c1 238809148 KQVLBJKGUXFQJU-UHFFFAOYSA-N 321.336 2.621 0 1 DFAF CN(C)CCNc1cc(-c2ccncc2)nc(-c2ccccn2)n1 1498268 DIIAJEKPASVLQC-UHFFFAOYSA-N 320.400 2.574 0 1 DFAF COc1ccccc1NC(=O)NC1C[C@H]2CCC[C@H](C1)N2C 101212250 WHQWSYRNQHRQRU-ZIAGYGMSSA-N 303.406 2.832 0 1 DFAF Cc1ccccc1C1=NO[C@H]2CN(C(=O)c3cccs3)C[C@@H]12 74379418 CNYFHTOEYDLRIU-KGLIPLIRSA-N 312.394 2.932 0 3 DFAF Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1 96175622 BUBJHGRJCKENAV-UHFFFAOYSA-N 307.313 2.620 0 1 DFAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(F)ccc1F 261165240 RSRYJPJDLRYKQN-LBPRGKRZSA-N 320.295 2.614 0 1 DFAF c1coc(CNCc2ccc(-c3nc4cnncc4[nH]3)cc2)c1 587232631 WXJXKPRUNBJZDC-UHFFFAOYSA-N 305.341 2.903 0 1 DFAF O=C(COc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587652171 MUFGPHQPIYRJQG-UHFFFAOYSA-N 314.728 2.769 0 1 DFAF Oc1nc(O)c2ccc(-c3ccc(Cl)nc3Cl)nc2n1 587368118 BLPGSSITADMFBN-UHFFFAOYSA-N 309.112 2.805 0 1 DFAF C[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350661 HYQWEDVDCNMWEJ-WMLDXEAASA-N 316.284 2.734 0 1 DFAF COc1ccc(C[C@@H]2NCCc3cc(O)c(OC)cc32)cc1O 13519562 IZAGEUPZVNIFBT-AWEZNQCLSA-N 315.369 2.545 0 1 DFAF biogenic C/N=c1\scc(-c2ccccc2F)n1N/C=C1/C=CC=N1 15953188 XKZUCRINYCLODG-XINOORGGSA-N 300.362 2.912 0 1 DFAF Cc1cnc(CNC(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C2(C)C)cn1 1857758530 SERZGWBNFYEIJI-CVEARBPZSA-N 313.376 2.980 0 1 DFAF CCOCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21 13835438 ORVZGMRYPIALKB-UHFFFAOYSA-N 310.357 2.572 0 1 DFAF COc1ccc(-c2ccc(-c3nnn([C@@H](C)C(=O)O)n3)cc2)cc1 919937 QJXLOKVINXKENL-NSHDSACASA-N 324.340 2.661 0 1 DFAF CC(=O)N[C@@H]1C(=O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 105415345 JDYAEPOVCTZWTD-MISYRCLQSA-N 322.408 2.878 0 1 DFAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1cccs1 103252999 HECZGTPIZLMIDN-ZDUSSCGKSA-N 317.366 2.711 0 1 DFAF Cc1ccc(C(c2ccc(C)cc2)[S@@](=O)CC(N)=O)cc1 103246713 AYOCZGUGRFODCG-OAQYLSRUSA-N 301.411 2.627 0 1 DFAF O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@H](c2cccs2)N1 28570745 DHSXGHJUKQICBB-LBPRGKRZSA-N 301.327 2.748 0 1 DFAF Fc1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c(F)c1 210729903 WCIXCVUKGLJANE-UHFFFAOYSA-N 316.311 2.740 0 1 DFAF CCCC[C@@H](O)Cn1cc(CN(C)CC2CCCCC2)nn1 73199002 BASRHWUSUFGUHF-QGZVFWFLSA-N 308.470 2.841 0 1 DFAF Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1 45351347 ZSVRWYQPXDWCBM-UHFFFAOYSA-N 322.773 2.528 0 1 DFAF OC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1 96904634 KNWYYEAYJQSPCW-UHFFFAOYSA-N 319.445 2.939 0 1 DFAF C[C@H](NC(=O)[C@@H]1CCN1C(=O)c1ccccc1)c1ccccc1 97134403 XXVFBLQDLFLKAP-YOEHRIQHSA-N 308.381 2.779 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 587235311 NHKJWXDTFBUFFS-DTWKUNHWSA-N 322.206 2.792 0 1 DFAF CCOC(=O)c1ccc2[nH]c(-c3cc(F)cnc3OC)nc2c1 587176433 UJOLYOLSZHTIBS-UHFFFAOYSA-N 315.304 2.949 0 1 DFAF CC[C@]1([C@@H](C)CN(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428862 LUPGQJXUKYFHPF-UCMVZMLTSA-N 303.402 2.789 0 1 DFAF COC(=O)C[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1C 587398209 DDAJGBJBXYAYAI-PZROIBLQSA-N 317.385 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(C(=O)O)c1)[C@@H](C2)C3=O 587452945 WBWBZAMZYBLIOC-GUYCJALGSA-N 310.305 2.882 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn[nH]c2)N1 587789918 BWQGWZYISMUWLD-FUXBKTLASA-N 310.170 2.935 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1ccccc1F)O2 587384490 FOTLUSJHXLSFDC-QGZVFWFLSA-N 315.300 2.662 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3nccc(C)c3[nH]2)cc1 587226149 WAFKKEZHZRGUBB-UHFFFAOYSA-N 310.357 2.908 0 1 DFAF O=C(Cc1nc2cc3cn[nH]c3cc2[nH]1)OCc1ccccc1 587782222 JGFQKZULCBUAFM-UHFFFAOYSA-N 306.325 2.725 0 1 DFAF CC[C@@H]1CC[C@]2(N[C@H](C)Cc3c(OC)ccc(OC)c32)[C@H](N)C1 963612691 TUQKQPLEUGNTPS-REHIUZFUSA-N 318.461 2.971 0 1 DFAF Oc1cc(NCCc2ccc(Cl)cc2Cl)nc(O)n1 1857611004 HYDPTGNODQPRIC-UHFFFAOYSA-N 300.145 2.849 0 1 DFAF CC[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 17424830 KMVJBESLNMZCAQ-UDFCFZJOSA-N 302.414 2.970 0 1 DFAF C[C@@]12CCC[C@@](C)(O)[C@@H]1CC[C@]13C[C@H](CC[C@H]21)[C@](O)(CO)C3 6491260 NICDFCNOCPZHTJ-GOKFXCSCSA-N 308.462 2.867 0 1 DFAF in-man Cn1nc(Cc2ccccc2)c(OCc2ccccc2)cc1=O 1857634936 XMKJTDAIVSCUJS-UHFFFAOYSA-N 306.365 2.950 0 1 DFAF CC(C)NC[C@@H](O)COc1ccc(CCOC2CCCC2)cc1 25966880 SCYPZOOXJIXOSC-QGZVFWFLSA-N 321.461 2.926 0 1 DFAF O=C(C1CCCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26181882 KDZCMFYUUWRAEC-QGZVFWFLSA-N 312.413 2.535 0 1 DFAF CCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)OC3)[C@H](O)OC2=O 2356540653 FRFYHTXSRJUMDP-QAGHZCBJSA-N 320.385 2.638 0 1 DFAF C[C@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@@]12C 2356577945 XXXYFJHOHABNOX-VKNNWULWSA-N 304.434 2.734 0 1 DFAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@H](C)[C@](C)(O)C3 2356594483 ARRDBBNYVHXBPR-NIVTXAMTSA-N 316.353 2.694 0 1 DFAF Cc1ccccc1C(=O)N1Cc2ccccc2-n2nncc2C1 61924167 JFOSXPRJVROTNN-UHFFFAOYSA-N 304.353 2.732 0 3 DFAF COc1cc([C@@H](O)c2nc(-c3cncnc3)cs2)ccc1F 61907344 GOBCCCOXVJMFPT-CQSZACIVSA-N 317.345 2.830 0 3 DFAF O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCC1 72105425 LKVFWQSHUZDPTL-LJQANCHMSA-N 310.421 2.757 0 1 DFAF COc1ccc(C(=O)N2C[C@H]3ON=C(c4ccccc4)[C@H]3C2)cc1 74378725 UXUGEOHZRALTFA-DLBZAZTESA-N 322.364 2.570 0 3 DFAF CC(C)NCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49069427 NGZCRLHKURIRJC-UHFFFAOYSA-N 308.385 2.622 0 1 DFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1[C@@H]1CC=CCC1 136270143 RWZHZUAECFZYRS-IPYPFGDCSA-N 305.374 2.670 0 1 DFAF CNc1nc(N2C[C@@H](C)N(C)[C@H](C)C2)nc2ccc(Cl)cc12 40393311 PAFOHHVKHIPRIQ-GHMZBOCLSA-N 319.840 2.854 0 1 DFAF COC(=O)c1ccc2nc([C@H](C(C)C)N(C)C)[nH]c2c1OC 587198273 DFRJBJPEOSARLE-ZDUSSCGKSA-N 305.378 2.617 0 1 DFAF C[C@H](CSc1ccc(F)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587171531 OAEDDLOWBMDAJV-MRVPVSSYSA-N 303.366 2.752 0 1 DFAF COc1cc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2cc1F 587249294 LLYZAJRYRGIMNL-UHFFFAOYSA-N 301.277 2.658 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)[C@@H](C)C1)[C@@H](C2)C3=O 587449177 ICXDCLXQHIIIOS-YUDKLWIUSA-N 316.353 2.702 0 1 DFAF COC(=O)c1cccc2[nH]c(-c3cc(F)cnc3OC)nc12 587176588 WZACCUNINYCZOK-UHFFFAOYSA-N 301.277 2.559 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cnc(Cl)[nH]c-2n1 587071016 VAAOSHRAFNQWKZ-SECBINFHSA-N 322.199 2.896 0 1 DFAF C[C@@H]1O[C@H]1c1nc2cccc(I)c2[nH]1 586918003 ZPCLYXDKKSDKAU-SSDLBLMSSA-N 300.099 2.627 0 1 DFAF NS(=O)(=O)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587216830 ODKWVPVDZRTXEP-UHFFFAOYSA-N 310.378 2.648 0 1 DFAF CC1=C(c2cc3c4c(cccc4n2)CC3)[C@@H](C)N2NC=NC2=N1 587212016 NXRDQZGSTPUSET-LLVKDONJSA-N 303.369 2.671 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](Cn1c(=O)oc3ccccc31)O2 587402377 ZRMNZGPEQIJFNL-LLVKDONJSA-N 324.336 2.519 0 1 DFAF C=C(NNc1ccc(Br)cc1F)C(=O)OCC 957639333 FDMBGDALKYSDBZ-UHFFFAOYSA-N 303.131 2.582 0 1 DFAF Nc1ccc2c3c1[C@]1(CCOc4cc(F)cc(F)c41)N(CC3)C2 962951387 GVEQMWDCWWUQOB-SFHVURJKSA-N 314.335 2.945 0 1 DFAF CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNC(C)=O 13590027 WOELKROMGMXEJS-PBHICJAKSA-N 319.474 2.583 0 1 DFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166603813 NGUFFFLPXYXVKZ-UHFFFAOYSA-N 324.384 2.769 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)C(=O)OC)CC2=O 204615707 BTKPRJIAUNVBQO-BMLIUANNSA-N 306.358 2.878 0 1 DFAF O=C(O)C=CC=C1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356325922 SURWZKAHNYUGSO-AWEZNQCLSA-N 322.316 2.805 0 1 DFAF O=C1CC[C@H]2[C@@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 100786799 WYFRGINYFOBUFE-QPAVJXABSA-N 309.409 2.705 0 1 DFAF CCN(CC)C[C@H](c1ccc(F)cc1F)N1CCN(C)CC1 28528843 IKARDOLJSLXKHP-QGZVFWFLSA-N 311.420 2.595 0 1 DFAF O=C1[C@@H]2CCCN2[C@H](c2ccc(F)cc2)N1c1nccs1 104195881 JRGAEFZWRBBMQS-STQMWFEESA-N 303.362 2.792 0 3 DFAF CCCCNC(=O)[C@]1(C)CCCCN1C(=O)c1c(C)noc1C 61929754 VVYLBMFZGLHSHK-KRWDZBQOSA-N 321.421 2.593 0 3 DFAF C[C@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)NC3=CC[C@@]12C 2356577942 XXXYFJHOHABNOX-HPMJWAECSA-N 304.434 2.734 0 1 DFAF O[C@@H](COC1Cc2ccccc2C1)CN1CCc2ccccc2C1 219742784 QRGYSSLCZFORLE-HXUWFJFHSA-N 323.436 2.590 0 1 DFAF CCCCOc1cccc2cc(C(=O)NC3CC3)c(=O)oc12 211040576 XCGVQUQODAUJQV-UHFFFAOYSA-N 301.342 2.864 0 1 DFAF COC(=O)c1ccc2cc(CC(C)C)c3c(c2c1)C(=O)NC3=O 45289108 HVKALMYCHRSVKH-UHFFFAOYSA-N 311.337 2.709 0 1 DFAF CN(Cc1cc(=O)n(C)n1C)c1cc(Cl)cc(Cl)c1 95581320 ADIOBYUCFNXBJB-UHFFFAOYSA-N 300.189 2.667 0 1 DFAF Cc1nc2[nH]c([C@H]3CC(=O)OC3(C)C)nc2cc1Br 586907129 SLKIVLQUGMJCDS-SSDOTTSWSA-N 324.178 2.838 0 1 DFAF COc1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2n1 587167128 NECYQUFMINHMEN-FPLPWBNLSA-N 312.304 2.758 0 1 DFAF OC1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CCOCC1 586913500 MAVJWWDBIWTEAU-UHFFFAOYSA-N 304.243 2.719 0 1 DFAF COC(=O)c1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587397645 YNSJMKYBGDVABV-QGZVFWFLSA-N 314.341 2.573 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1nccn1C)(C(C)C)[C@@H](C2)C3=O 587430997 LJYDXLSMZROAAX-UGSOOPFHSA-N 312.369 2.728 0 1 DFAF CN(C)C(=O)[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1 13436994 CIIWLVZNBDXUIV-MSOLQXFVSA-N 308.381 2.931 0 1 DFAF CCCN(C1CCCC1)[C@H]1COc2cccc(C(N)=O)c2C1 13809352 RPTJAEIJXWMLAQ-CQSZACIVSA-N 302.418 2.744 0 1 DFAF COc1cc2cccnc2cc1NC(=O)c1cnn2cccnc12 1857584269 BXJQDDANNUMEFT-UHFFFAOYSA-N 319.324 2.538 0 1 DFAF O=C(Cc1cccc(O)c1)Nc1nc2ccc(O)cc2s1 1857770277 AHMARRPGWVGTLN-UHFFFAOYSA-N 300.339 2.889 0 1 DFAF COc1cc2c(cc1OC)[C@@]13CC[C@@H](OC)C[C@H]1N(CC3)C2 2356452929 IFGLXSNEVZPIMD-XWIAVFTESA-N 303.402 2.728 0 1 DFAF COc1ccc2c(c1)CC[C@H]1[C@@H]3CC(=O)NC(=O)[C@@]3(C)CC[C@@H]21 6482865 SAASRGGXVBMYBA-RCJHGTSTSA-N 313.397 2.804 0 1 DFAF COC(=O)c1cncc([C@H]2CNCCc3c2[nH]c2ccccc32)c1 14612594 PLYVTBWVFRXKTQ-MRXNPFEDSA-N 321.380 2.627 0 1 DFAF biogenic C[C@H](NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1 40933309 XXZQDOTXLCKCGB-LBPRGKRZSA-N 308.385 2.555 0 1 DFAF CCN(C)C(=O)c1cnc(N(C)CC)nc1-c1ccc(F)cc1 82141746 PNEOJTAAVNQTNE-UHFFFAOYSA-N 316.380 2.831 0 1 DFAF NC(=O)C[S@@](=O)Cc1ccccc1Oc1ccc(Cl)cc1 84713266 DJFNUQKFNCWMTM-OAQYLSRUSA-N 323.801 2.866 0 1 DFAF NC(=O)c1ccc(C(=O)N2CCC[C@H]3c4ccccc4C[C@@H]32)cc1 96169370 KENLLAIVNIZOJP-ROUUACIJSA-N 320.392 2.730 0 1 DFAF Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1 148276341 JIWJVZHUIAJNOK-UHFFFAOYSA-N 321.340 2.928 0 1 DFAF Cc1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1 586950532 YMJASZWHADZCNK-UHFFFAOYSA-N 315.398 2.834 0 1 DFAF C[C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347966 CGUIRCDCZHYROS-RDJZCZTQSA-N 302.301 2.641 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)ncn1)O2 587378797 DQMBXCSSFDIYCR-HNNXBMFYSA-N 303.749 2.901 0 1 DFAF Fc1cc2c(c(Cc3nc4c(Cl)ncnc4[nH]3)c1)OCOC2 587171080 IWDKPHYAVBYMLV-UHFFFAOYSA-N 320.711 2.603 0 1 DFAF CC(C)(C)OC(=O)CCn1ncc2ccc(Cl)cc2c1=O 587653084 PRQFUKUOUZLUKP-UHFFFAOYSA-N 308.765 2.782 0 1 DFAF CCOC(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2c1 587243488 MWZNVNVLJTWRHH-UHFFFAOYSA-N 324.340 2.897 0 1 DFAF CCOC(=O)c1sc(-c2ccccc2)cc1NC(=S)NN 958021778 ZBZIWTVYANMCNU-UHFFFAOYSA-N 321.427 2.752 0 1 DFAF CCn1cc([C@@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cn1 963602636 AHHSWXBJGYNRLQ-KPZWWZAWSA-N 315.417 2.718 0 1 DFAF COC[C@H]1CCN(Cc2c[nH]nc2-c2ccc(OC)c(F)c2)C1 12305077 XMQWCVKWFYUBMX-LBPRGKRZSA-N 319.380 2.693 0 3 DFAF O=C(NCCc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13153682 OLXZZHLNFZGPRY-PAPYEOQZSA-N 319.788 2.522 0 1 DFAF Oc1ccc(-c2ccc3cccc4c3c2[C@@H](O)[C@@H](O)[C@H]4O)cc1 13462433 SPLDXWBMWDTALK-OTWHNJEPSA-N 308.333 2.654 0 1 DFAF in-man CC1(C)CC(=O)[C@H]2C(=Nc3ccc(Cl)cc3S2(=O)=O)C1 169715443 OSOJMXJZXJZWQK-CYBMUJFWSA-N 311.790 2.958 0 1 DFAF NC(=O)c1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)c1 205259757 FVCNCURYFWVWRH-UHFFFAOYSA-N 315.336 2.786 0 1 DFAF CC[C@@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1 17628 JYWJLMJNMHIEOK-ZCFIWIBFSA-N 307.828 2.507 0 1 DFAF Cc1cc(/C=C/c2ccccc2OC[C@@H](O)CNC(C)C)no1 29232597 DHDGTLYBWLYDEE-IJDCCNJMSA-N 316.401 2.891 0 1 DFAF CN(C)CCN1C(=O)c2cccc3cc4c(c(c23)C1=O)CCCC4 26830238 RNWQHCBXIKLSBU-UHFFFAOYSA-N 322.408 2.876 0 1 DFAF CC(=CCc1c(O)cc(C)c(C=O)c1O)CC[C@H](O)C(C)(C)O 2356453209 QXFKEGZSZLPBGD-INIZCTEOSA-N 322.401 2.620 0 1 DFAF O=C(NCc1ccccc1)c1cnn2c1N[C@@H](c1ccccc1)C2 28704432 BRFVWGURYXMMJB-QGZVFWFLSA-N 318.380 2.980 0 1 DFAF COc1ccc(CCC2=NS(=O)(=O)c3ccccc3N2)cc1 33689237 YYDKVXOGTHLBAK-UHFFFAOYSA-N 316.382 2.841 0 1 DFAF Cc1cc2c(cc1Cl)SC1=NC[C@H](C)N1S2(=O)=O 34165510 CXGMPEMCLSUGHD-ZETCQYMHSA-N 302.808 2.503 0 1 DFAF COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2n1 72179074 ALALJKSOACBDAH-UHFFFAOYSA-N 309.369 2.917 0 1 DFAF COC[C@@]1(O)[C@H](CO)[C@@H]2C[C@H]3CCC4(CCCC4)[C@]2(C)[C@]31C 85545601 FLAISZZHUJJTFV-MPTZMVSHSA-N 308.462 2.989 0 1 DFAF biogenic,in-vitro CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@@H](CC)N2 82207944 CVZRFGJZRJDWOD-CYBMUJFWSA-N 322.453 2.643 0 1 DFAF Cc1ccc([S@@](=O)/C=C\c2ccc3no[n+]([O-])c3c2)cc1 45253754 HXTRVGOLRZLXRO-HEDKFQSOSA-N 300.339 2.548 0 1 DFAF CC/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 230064858 IBZYPBGPOGJMBF-NIVPQIIPSA-N 323.433 2.944 0 1 DFAF endogenous,in-man COC(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587141153 YIJFUSOUWQDPHN-UHFFFAOYSA-N 300.289 2.648 0 1 DFAF CS(=O)(=O)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1 587252277 VHSDGLORTCRACZ-RUDMXATFSA-N 313.382 2.719 0 1 DFAF Oc1c(F)cc(F)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587134924 WOGBEIGMRLXEFR-UHFFFAOYSA-N 316.189 2.974 0 1 DFAF Oc1nc(O)c2cc(Cc3cccc4ccncc34)cnc2n1 587554988 LLDJVXDWDYCFPI-UHFFFAOYSA-N 304.309 2.575 0 1 DFAF Oc1ncnc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc12 587174301 GUOJJJMFEWOCAH-UHFFFAOYSA-N 303.684 2.999 0 1 DFAF CCOC(=O)C[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443002 SKZALIAHUNGSIT-FZKQIMNGSA-N 318.369 2.791 0 1 DFAF COc1ccc(CCCc2nc3c(N)ccnc3[nH]2)c(OC)c1 587929226 SXSWGCFWYWCJJC-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(N)ccnc2[nH]1 587233425 OXXJHSQOQDKMFD-ONGXEEELSA-N 317.393 2.701 0 1 DFAF Cc1c(-c2nc3ncnc(Cl)c3[nH]2)oc2c1[C@H](O)CCC2 586905356 MMLHHFIGOXJCSP-SSDOTTSWSA-N 304.737 2.944 0 1 DFAF CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587436049 MSKJYONRNTZVCO-ACJLOTCBSA-N 311.337 2.978 0 1 DFAF CCc1n[nH]cc1[C@@H]1NCCc2cnc3c(OC)cccc3c21 963050860 DFKKBYWMLUIZRR-SFHVURJKSA-N 308.385 2.764 0 1 DFAF CC(=O)SCCC[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962924436 SCODJSIXYXLUET-KBPBESRZSA-N 311.378 2.526 0 1 DFAF Cc1ccc(OCC(=O)N(Cc2cccs2)C2COC2)cc1 1772597461 MXCDVMSYMIFVHK-UHFFFAOYSA-N 317.410 2.863 0 1 DFAF CC(=O)OC[C@@H]1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 5857165 OYRKZFZGGKPXGO-VIFPVBQESA-N 301.125 2.865 0 1 DFAF COc1ccc2c(c1)c([C@@H](O)C(N)=O)c(C)n2Cc1ccccc1 13446108 PBLVVQURJBEKOB-GOSISDBHSA-N 324.380 2.525 0 1 DFAF C[C@H]1CN(c2ccccn2)CCN1Cc1nc2ccccc2[nH]1 13581160 NFCYVMDRDOBUCA-AWEZNQCLSA-N 307.401 2.669 0 1 DFAF CN(CCc1cccc(F)c1)[C@@H]1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@H]3[C@@H]12 169300524 SGFPDDMJMPKKTB-LKNYKIILSA-N 311.400 2.625 0 1 DFAF O=C(O)C[C@@]1(c2ccc(F)cc2)[C@H]2C[C@@H]3C[C@@H](C2)C[C@H]1[C@@H]3O 169373573 KOZSZPHYRMXVGE-IKYRUONNSA-N 304.361 2.965 0 1 DFAF Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(C)s2)cc1 3881286 TUOXKCZHQVZSQB-UHFFFAOYSA-N 311.384 2.864 0 1 DFAF in-vitro CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1C 775161 GNMYHIXQLPYDRT-IINYFYTJSA-N 320.364 2.926 0 1 DFAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 2356298564 LERYVKUZBIRWNG-UWWQBHOKSA-N 315.461 2.603 0 1 DFAF Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CO)cc3)ccc12 58583465 UFXPFOWBHCRZEX-UHFFFAOYSA-N 305.337 2.644 0 1 DFAF CC(C)C(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1 61906934 DGVCUXIUNOLTLI-KRWDZBQOSA-N 322.836 2.993 0 3 DFAF CC(C)(C)[C@H]1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3 27208978 SGVWDCYABOAFIA-VIFPVBQESA-N 303.431 2.832 0 1 DFAF CCc1cc(=O)[nH]c(SCc2nc3cc(C)ccc3[nH]2)n1 113688849 ZPKGHJQAJVNOQZ-UHFFFAOYSA-N 300.387 2.809 0 1 DFAF O=C1NC(c2ccccc2)=C([N+](=O)[O-])[C@@H](c2cccs2)N1 28570746 DHSXGHJUKQICBB-GFCCVEGCSA-N 301.327 2.748 0 1 DFAF COc1cc(O)c2c(c1)COC(=O)c1c(O)cc(C)cc1O2 13375624 YOGUKEGSEBIBPH-UHFFFAOYSA-N 302.282 2.878 0 1 DFAF biogenic CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc3c(ccn3C)c1)N2 36271203 BJTGUIKOBLWLCF-XLMAVXFVSA-N 312.413 2.966 0 1 DFAF CC1(C)Cc2nc(N3CCOc4ccccc43)sc2C(=O)N1 40395584 SZTVXAQXPXQNER-UHFFFAOYSA-N 315.398 2.738 0 1 DFAF C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccccc1F 40848673 ZSRUMWXDCGNNPN-BJOHPYRUSA-N 310.394 2.635 0 1 DFAF COC[C@H](C)Nc1cc(-c2cc(OC)ccc2OC)ncn1 82161466 RBKUWJGCIMDRQA-NSHDSACASA-N 303.362 2.608 0 1 DFAF O[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(F)c4)c23)C1 224902961 BEHWSSWEKOLCEQ-ZDUSSCGKSA-N 312.348 2.725 0 1 DFAF CC(=O)c1cc(CC=C(C)C)c(O)c(C[C@H](O)C(C)(C)O)c1 238782093 BMXLZGPCTIICJM-INIZCTEOSA-N 306.402 2.778 0 1 DFAF COc1ccc([C@@](C)(O)c2nc(OC)nc3ccccc23)cc1 299856765 BZVPFCOTDMTJDB-GOSISDBHSA-N 310.353 2.903 0 1 DFAF O=C(/C=C/c1nc2ccc(CCO)cc2[nH]1)Nc1ccccc1 587245351 WGNPSGZKGWJBPX-CMDGGOBGSA-N 307.353 2.750 0 1 DFAF Cc1nccc2nc(-c3cccnc3SCC(=O)O)[nH]c12 586968823 RAXOQBVQBVYJOQ-UHFFFAOYSA-N 300.343 2.505 0 1 DFAF O=[S@@](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)CC1CC1 586959202 MFTNKCODIVHURA-JOCHJYFZSA-N 318.377 2.546 0 1 DFAF CC[C@H](O)c1nc2ccc(I)cc2[nH]1 586900342 GERFNVGSLCVWIF-VIFPVBQESA-N 302.115 2.611 0 1 DFAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccnc(O)c2[nH]1 587175151 QHABNVMTQBKJLY-LLVKDONJSA-N 311.320 2.526 0 1 DFAF C[C@@]1(c2ccc(O)nn2)CC(=O)c2ccc3c(c2O1)CCCC3 587521872 BXWFOGUTVGLSEE-SFHVURJKSA-N 310.353 2.942 0 1 DFAF COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)oc1C 587403881 MFTWWAKFMWKZRG-HNNXBMFYSA-N 315.325 2.972 0 1 DFAF CCOC(=O)C[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400177 OQOIQUZKHKFCBM-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF O=C(O)c1cccc2c1CCN[C@]21CCCC[C@@H]1CCCO 963132656 ROOKGHWXKGBEGB-ACJLOTCBSA-N 303.402 2.689 0 1 DFAF CC1(C)C[C@@]2(CC(=O)N1)c1c(F)cccc1C[C@@H]1CCCN12 963106992 NPZJIQVQXVPLEW-UGSOOPFHSA-N 302.393 2.730 0 1 DFAF Nc1nc2c(C[C@@H]3CCC[C@@H](C(F)(F)F)C3)c[nH]c2c(=O)[nH]1 13798454 SBRMCLIMRSOKFU-IONNQARKSA-N 314.311 2.745 0 1 DFAF Fc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356300766 XPEKIVGLSQTLSQ-WFASDCNBSA-N 307.344 2.793 0 1 DFAF COc1cc2c(cc1OC[C@H]1CCCN1C)N=C(N)C21CCC1 103244981 XOUUUJMGXIPZMU-GFCCVEGCSA-N 315.417 2.592 0 1 DFAF CN(CCc1cccc(F)c1)[C@@H]1[C@@H]2[C@H]3C(=O)[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21 101700014 SGFPDDMJMPKKTB-XAHYWISFSA-N 311.400 2.625 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccccc3O[C@@H]1CO2 29338564 NZAHSTFNRAZFOF-SJORKVTESA-N 312.321 2.824 0 1 DFAF COCCCNC(=O)c1cccc2c(-c3ccnn3C)coc12 61905404 CERHIMINEFOXDO-UHFFFAOYSA-N 313.357 2.600 0 3 DFAF O=C1Cc2c(OCCNCC3CCCCC3)ccc(F)c2N1 26162345 IWPODTZOHNIYFY-UHFFFAOYSA-N 306.381 2.869 0 1 DFAF CC=C1CN2CC[C@@H]3c4ccccc4N4[C@@H](C(=O)OC)[C@H]1C[C@H]2[C@@H]34 2356450260 NDMCSKPJAMKSOO-UWAKZDDMSA-N 324.424 2.555 0 1 DFAF C1CC[C@H]([C@]23C[C@@H]4NCCC[C@H]4[C@H](C[C@@H]4CCCN[C@@H]42)C3)NC1 2356491393 JOSSASDJERAIAI-CUPSPLGBSA-N 317.521 2.665 0 1 DFAF CC(C)CC(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356578646 ZNTRFYBQZJQJRD-MRXNPFEDSA-N 300.402 2.811 0 1 DFAF Cc1cc(C(N)=O)c2ncnc(NCc3cccc(F)c3)c2c1 114344180 RTCOSSHIJUWMEU-UHFFFAOYSA-N 310.332 2.788 0 1 DFAF O=C(Nc1cccnc1)[C@H]1Cc2c(-c3ccco3)ccnc2O1 61905258 SWDXUDXWLCRKMA-OAHLLOKOSA-N 307.309 2.679 0 3 DFAF Cc1ccccc1C1=NO[C@H]2CN(C(=O)c3ccsc3)C[C@@H]12 74377600 JSEUTQKGWLXZHH-CABCVRRESA-N 312.394 2.932 0 3 DFAF CC(=O)NCCc1c(-c2ccccc2)nc2ccc3c(n12)CCO3 72110085 FQRYBWONTMVVIG-UHFFFAOYSA-N 321.380 2.615 0 1 DFAF CCOc1ccc2c(c1)[C@H]1N=CN(Cc3ccccc3)C(=O)[C@@H]1N2 40980442 PGCLWGGJKBJFDF-QZTJIDSGSA-N 321.380 2.991 0 1 DFAF CCc1nc(N)nc(N)c1CCCOc1ccccc1Cl 45191020 YMBGJFKAVGCIOP-UHFFFAOYSA-N 306.797 2.868 0 1 DFAF Cc1cc(NCc2c(C)noc2C)c2cccc(C(N)=O)c2n1 473090737 OZEKYJDCXAUIFD-UHFFFAOYSA-N 310.357 2.859 0 1 DFAF Nc1ccc(Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)cn1 587253732 CYBJVTBMUHNTMQ-UHFFFAOYSA-N 308.263 3.030 0 1 DFAF C[C@@H](F)[C@H](N)c1nc2c(Br)cnc(Cl)c2[nH]1 587125077 QMXBYVNQUSYPSM-WUJLRWPWSA-N 307.554 2.732 0 1 DFAF CC[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587829618 RNDKABYNYAJQPY-FUXBKTLASA-N 316.170 2.812 0 1 DFAF Cc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1C 586967323 XPNJDBVGWZUUAB-UHFFFAOYSA-N 302.359 2.673 0 1 DFAF COc1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2n1 587177699 UTHWTDIDPCFZMQ-UHFFFAOYSA-N 313.336 2.768 0 1 DFAF CCCc1sc(N)nc1-c1nc2cccc(C(=O)OC)c2[nH]1 587013754 YGLMVMZWJSJBGK-UHFFFAOYSA-N 316.386 3.008 0 1 DFAF Cn1nc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c(F)c1O 587156818 ZMUGGUUTKJZXCR-UHFFFAOYSA-N 302.096 2.510 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn[nH]c2)N1 587789915 BWQGWZYISMUWLD-CPFSXVBKSA-N 310.170 2.935 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-n3cncn3)cc1)O2 587389380 AKYUCYAWFVUDSG-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF CSc1nccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587409986 KEFCQZKGDARNQP-CYBMUJFWSA-N 301.371 2.796 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(CC3(CC(C(=O)O)C3)C1)O2 587403114 FWNZVVJJTOPLTM-UHFFFAOYSA-N 301.342 2.556 0 1 DFAF COC(=O)c1occc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405469 XDIXBSQEXZCHBE-ZDUSSCGKSA-N 301.298 2.663 0 1 DFAF COc1cc(C)c(OC)n1-c1cnc(C)c(Br)n1 587941616 QLCKNLVYWSLFGQ-UHFFFAOYSA-N 312.167 2.664 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(C2CC2)N1 587825968 IUIWBLBFZIIGAI-XLKFXECMSA-N 314.198 2.720 0 1 DFAF CCS(=O)(=O)c1ccccc1-c1nc2cccc(O)c2[nH]1 586923150 ZIOCPVVTKCSQKN-UHFFFAOYSA-N 302.355 2.729 0 1 DFAF C[C@@]1(c2ccc3[nH]c(O)cc3c2)NCCc2c(C(=O)O)cccc21 963128983 CKCYJVAIMNDENB-IBGZPJMESA-N 322.364 2.981 0 1 DFAF COC(=O)[C@@H](N=O)[C@@]1(C(C)C)NCCc2c1sc(C)c2C 963018006 DJVPMIKRXUHDLJ-IUODEOHRSA-N 310.419 2.670 0 1 DFAF CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12 417386 REKULTBPCDMZHR-UHFFFAOYSA-N 311.341 2.682 0 3 DFAF CCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1 13809356 HHGVGUFLXPKXPZ-CQSZACIVSA-N 304.434 2.859 0 1 DFAF N=c1nc2c(c[nH]1)CCc1nc(Nc3ccc(Cl)cc3)ncc1-2 1857771454 TYPJOVZYBGUCPI-UHFFFAOYSA-N 324.775 2.842 0 1 DFAF COCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1 21715664 KOGVGIMFJPUWFR-IBGZPJMESA-N 321.380 2.683 0 1 DFAF CCCCN(C=O)[C@H](C(=O)NC1CCCCC1)c1cccnc1 2356826122 HHTIEQGGENQCLN-KRWDZBQOSA-N 317.433 2.830 0 1 DFAF CN1CCN(c2nc(N)nc3c(-c4ccccc4)cccc23)CC1 73220360 QHMVVLDLRDAYQR-UHFFFAOYSA-N 319.412 2.631 0 1 DFAF O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 43013288 WFTWXCASVFKOAM-UHFFFAOYSA-N 321.424 2.940 0 1 DFAF Cc1nc2cccc(-c3cc4c([nH]3)CNC4=O)c2nc1NC1CC1 223412386 ZTBXPWKLMHSULU-UHFFFAOYSA-N 319.368 2.751 0 1 DFAF Cc1ncc(-c2ccnc(NC3CC3)n2)c(-c2cccnc2)n1 299849417 KAGGQRNOMCGVLY-UHFFFAOYSA-N 304.357 2.878 0 1 DFAF Cn1nnc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1C(F)F 587129225 UHWNZQCABAZBFW-UHFFFAOYSA-N 319.102 2.998 0 1 DFAF Cn1nc(C(F)(F)F)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587119040 WMMQKAPMZGVDCA-UHFFFAOYSA-N 322.250 2.564 0 1 DFAF CC[C@@H]1OCCC[C@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586914518 WFASQSBCMGQPND-APPZFPTMSA-N 300.284 2.996 0 1 DFAF CCOC(=O)[C@H]1[C@@H]2[C@H]1CC[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587398210 CRDSOFZIOURGSV-KZRPXEQKSA-N 315.369 2.500 0 1 DFAF Cc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1F 586961308 HDHQJQXYYCTXFR-ZETCQYMHSA-N 319.365 2.942 0 1 DFAF CCN(CC)CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428623 LBYQKAPWNQTDOR-RDTXWAMCSA-N 303.402 2.933 0 1 DFAF Oc1nc2cc3nc(-c4cc(F)cc(F)c4O)[nH]c3cc2[nH]1 587134073 KOTJAEMJCQEGFO-UHFFFAOYSA-N 302.240 2.796 0 1 DFAF COP(=O)(C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1)OC 587408756 OELLQEQYXOCIHB-CQSZACIVSA-N 313.290 2.787 0 1 DFAF Cc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1N 587651826 FKHYIWPOUGBSCO-UHFFFAOYSA-N 313.744 2.629 0 1 DFAF CC(=O)Nc1cccc(Cc2nc3cc4cn[nH]c4cc3[nH]2)c1 587242907 YFQBETPVPMVCJF-UHFFFAOYSA-N 305.341 2.988 0 1 DFAF COc1ccc(Cc2nc3c(Cl)ncnc3[nH]2)cc1OC 587925530 CDYFILSEXFXQCG-UHFFFAOYSA-N 304.737 2.614 0 1 DFAF CCCCn1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21 5838685 BOUZECHVUWHKBK-UHFFFAOYSA-N 321.380 2.963 0 1 DFAF COC(=O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1 13472581 IWKPUQLLJLYZDF-UHFFFAOYSA-N 312.112 2.682 0 1 DFAF COc1cc(N2C(=O)[C@@H]3CCCC[C@@H]3[C@@H]2O)c(F)cc1Cl 169305727 GTLKSCUQLBJPJS-QIBSRJKCSA-N 313.756 2.959 0 1 DFAF O=C1C[N@@]2O[C@@]2(c2ccccc2F)c2cc(Cl)ccc2N1 1857585495 MCHAQSHXGUNFNB-HNAYVOBHSA-N 304.708 2.880 0 1 DFAF CCS(=O)(=O)NC[C@H]1CCc2ccc3ccc(OC)cc3c21 1857772997 CJEVPKOFXNDAEO-CQSZACIVSA-N 319.426 2.818 0 1 DFAF C[C@@H](O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21 8658 AISZCNMKDDGRKC-CYBMUJFWSA-N 321.384 2.600 0 1 DFAF CC1CCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1 429721 OAKOXNSNQQLUKG-UHFFFAOYSA-N 323.396 2.892 0 1 DFAF CC(=O)N1CCc2cc(C(=O)CN3C[C@H](C)C[C@@H](C)C3)ccc21 6737110 MCDFPQPDHYTJJW-ZIAGYGMSSA-N 314.429 2.756 0 1 DFAF O=C(O)CCNC1CCC2(CC1)CCN(c1ccncc1)CC2 28754694 YLKMYPPTWZCLOF-UHFFFAOYSA-N 317.433 2.675 0 1 DFAF COc1ccc(NC(=O)COc2ccc3ccc(=O)[nH]c3c2)cc1 28867883 NPHNCCJYLALGNT-UHFFFAOYSA-N 324.336 2.554 0 1 DFAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CN)n1 2356836807 LDZVTMFPHUKWBN-ULQDDVLXSA-N 308.429 2.589 0 1 DFAF COC(=O)c1c(CCc2ccc(OC)cc2)cc(O)cc1OC 26247433 NJWYWODRRFGTNN-UHFFFAOYSA-N 316.353 2.981 0 1 DFAF COc1cccc([C@@H]2C(=C(C)O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)c1 12660863 FSLHXJRZZRJLOS-KZNAEPCWSA-N 318.369 2.540 0 1 DFAF biogenic Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1 35788636 ZKNCQUCCUXIJKY-UHFFFAOYSA-N 323.278 2.734 0 1 DFAF CC(C)Sc1nc(-n2cccn2)nc(N)c1Br 72317396 SFZCZMOHXMUHDZ-UHFFFAOYSA-N 314.212 2.508 0 1 DFAF COC(=O)c1ccc2[nH]c(=O)c(CCCc3ccccc3)nc2c1 45255838 ADPLOZCWXLGVTB-UHFFFAOYSA-N 322.364 2.885 0 1 DFAF Cc1cccnc1CNC(=O)c1cc(N)nc(-c2ccco2)c1 45389598 RMUWNKIJDZFMFI-UHFFFAOYSA-N 308.341 2.557 0 1 DFAF CNC(=O)c1cccc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144689500 CIIYFOHYDWIWMA-HNNXBMFYSA-N 307.271 2.825 0 1 DFAF COc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(CF)c1 653703932 JAKXTJHEQBDRPS-UHFFFAOYSA-N 314.316 2.872 0 1 DFAF Nc1ncnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c12 587032702 NESIFWIQLKSIEC-UHFFFAOYSA-N 322.397 2.943 0 1 DFAF O=C1C[C@@]2(CC=Cn3ncnc32)Oc2c1ccc1c2CCCC1 587525691 NINBLRLALJHWQK-GOSISDBHSA-N 307.353 2.892 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1nonc1C)CC2=O 587480157 CMWWXELUBWEJRU-INIZCTEOSA-N 302.330 2.917 0 1 DFAF CCOC(=O)Cc1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256510 JYOGJYXZJHKGKQ-UHFFFAOYSA-N 301.390 2.653 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(N)nc1C)O2 587412974 KXCFAFTXHLEOTN-HNNXBMFYSA-N 303.387 2.805 0 1 DFAF Nc1ccc(Cc2nc3ccc(F)c(Br)c3[nH]2)cn1 587253762 DNDUKSKMVCRHMA-UHFFFAOYSA-N 321.153 3.033 0 1 DFAF COc1ccc(Cc2nc3ccc(CCO)cc3[nH]2)c(F)c1 587148125 BBLMCQAPPPLLFU-UHFFFAOYSA-N 300.333 2.836 0 1 DFAF C[C@]1([C@H]2CCCNC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523195 HETVFARZCQTTNO-HNAYVOBHSA-N 313.397 2.816 0 1 DFAF CC(C)CC(=O)Cc1nc2nc(O)nc(O)c2cc1C(C)C 587561125 LNXDURYZPXLUFA-UHFFFAOYSA-N 303.362 2.717 0 1 DFAF NC(=O)Nc1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1 587243003 AGZUICROXFGREJ-UHFFFAOYSA-N 305.700 2.908 0 1 DFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCC(=O)O)C1CC1 963642275 YCBLBTQMRSABAM-BBATYDOGSA-N 319.401 2.708 0 1 DFAF CCc1cc(NCc2coc3ccccc3c2=O)c(=O)[nH]c1C 5887333 GPOGYELAMQPQPR-UHFFFAOYSA-N 310.353 2.964 0 1 DFAF O[C@@H](c1ccccn1)C1(c2ccc(C(F)(F)F)cc2)CNC1 207232955 SKBQMWXTLFUJNU-AWEZNQCLSA-N 308.303 2.675 0 1 DFAF CC(C)(C)[C@H]1CC[C@@H](n2c(O)nc3ncc(N)cc3c2=O)CC1 1857547849 ZDSLENITTZGXGK-KLPPZKSPSA-N 316.405 2.857 0 1 DFAF CSc1nc(N(C)C)c2ncn(Cc3ccc(C)cc3)c2n1 3647020 RVWBJVAMUUBFOF-UHFFFAOYSA-N 313.430 2.971 0 1 DFAF O=C(CN1CCOCC1)N1c2ccccc2Oc2ccccc21 26997791 HIKMTYYDTVQQTI-UHFFFAOYSA-N 310.353 2.789 0 1 DFAF COCCNc1ncc(-c2ncc(C)o2)c(-c2ccco2)n1 82166283 QGWGZEGEZJWZHN-UHFFFAOYSA-N 300.318 2.758 0 1 DFAF CCCNC(=O)[C@@]1(C)CCCN(CCC(=O)c2ccccc2)C1 61908158 HCWYKRWXOOGPMC-IBGZPJMESA-N 316.445 2.888 0 3 DFAF CCN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 71319319 YQBINVMENNCCSR-UHFFFAOYSA-N 324.388 2.652 0 1 DFAF CC(C)(C)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)cc1 253868654 DJLICOBFOFJIQN-FICVDOATSA-N 323.458 2.661 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc12 587162015 GMJGXFKDFDCXHA-IUCAKERBSA-N 302.334 2.757 0 1 DFAF CC(=O)c1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587092985 CCYFTZCYNFYWKM-ZETCQYMHSA-N 313.279 2.895 0 1 DFAF OCc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1 586895790 ZDEXJMHIXDRFIT-UHFFFAOYSA-N 304.147 2.880 0 1 DFAF CC(C)[C@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21 587826705 LJLWEWXIGBTDJN-XPTSAGLGSA-N 316.214 2.966 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cn(C)nc1C1CC1)[C@@H](C2)C3=O 587433450 YKTUHRSEEQSNTE-SGTLLEGYSA-N 310.353 2.795 0 1 DFAF Nc1nc(-c2cccc(-c3nc4c(N)ccnc4[nH]3)c2)cs1 587021815 QKAWXVOYEJOXRS-UHFFFAOYSA-N 308.370 2.913 0 1 DFAF Nc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2CC(=O)O)cc1 587638010 JXAIYFMQFUAECL-UHFFFAOYSA-N 310.309 2.742 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2ccnc(Br)c2[nH]1 586908141 ZJLVPQUEJKDPBH-ZCFIWIBFSA-N 310.151 2.530 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586905052 XUELMVXNPIZNTH-APHBMKBZSA-N 308.341 2.856 0 1 DFAF CCOC(=O)/C(=C/N(C)C)c1[nH]c2c(C(=O)O)cccc2c1C 587637414 CNJFZRKKJJQJFD-UKTHLTGXSA-N 316.357 2.640 0 1 DFAF COc1cc(-c2nc3cnc(Cl)[nH]c-3n2)cc(Cl)c1O 587046579 XBMWPBAXIPKUIR-UHFFFAOYSA-N 311.128 2.993 0 1 DFAF CC(C)c1nn(C)c2c1[C@H](c1n[nH]c3c(F)cccc13)NCC2 962917559 FTIXESLEGQPOAT-QGZVFWFLSA-N 313.380 2.794 0 1 DFAF O=C(Cc1ccccc1)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 5649935 FIOPMBNBJLVGJI-OTWHNJEPSA-N 310.441 2.586 0 1 DFAF O=C(NCCc1ccc(N2CCCC2)cc1)c1ccc(O)cc1 1857645885 SBRQHRKRDXVORM-UHFFFAOYSA-N 310.397 2.965 0 1 DFAF O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1 4238498 GAXCMYJLUOFOFZ-UHFFFAOYSA-N 314.732 2.967 0 1 DFAF COc1cc2c(cc1OC)[C@@H]1[C@@H](OC)C=CC3=CCN(CC2)[C@@H]31 2356566399 GMFNJYPJDDUALV-IPELMVKDSA-N 313.397 2.539 0 1 DFAF COC(=O)[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C 82070335 VYCICTJRUMRYLJ-CQSZACIVSA-N 316.357 2.577 0 1 DFAF NC(=O)Nc1cc(-c2ccnn2Cc2ccc(F)cc2)ccn1 141270782 BDCWJRVRBALYGS-UHFFFAOYSA-N 311.320 2.623 0 1 DFAF COc1ccc(N)c([C@@H](O)CCNC(=O)Nc2ccccc2)c1 653853880 CWQZZVKNUPRQPL-INIZCTEOSA-N 315.373 2.523 0 1 DFAF Nc1ccnc2[nH]c(C[C@H](N)c3cccc4ccccc34)nc12 587258316 GQGCLYKOASQLKL-HNNXBMFYSA-N 303.369 2.936 0 1 DFAF O[C@H]1C[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)c2ccccc21 586900442 CBPMVDVVAQFREX-WFASDCNBSA-N 308.337 2.903 0 1 DFAF CC(C)OC(=O)C1(c2nc3cc(F)cnc3[nH]2)CC(F)(F)C1 587131986 YONKZDFFJDAMOW-UHFFFAOYSA-N 313.279 2.716 0 1 DFAF COC(=O)[C@H]1CC[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587400947 UMFFHMACWWGWIE-XHBSWPGZSA-N 317.385 2.890 0 1 DFAF COC(=O)[C@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587400173 OXFXYTKBYLAEHN-APPDUMDISA-N 303.358 2.644 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@H](O)C2)N1 587832966 LOGFMEBCRMLBGS-IPURGOFSSA-N 312.182 2.639 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(CO)C2)N1 587824751 DHMDCFWEFUOVBV-JUXJKVCFSA-N 314.198 2.720 0 1 DFAF Oc1nc(O)c2ccc([C@@H]3CC=C(Br)CC3)nc2n1 587365491 DEJLXRHYFYPPJC-SSDOTTSWSA-N 322.162 2.982 0 1 DFAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cccnc3[nH]2)C(F)(F)C1 587132769 UWAUKFLZCQDYGR-SECBINFHSA-N 324.331 2.928 0 1 DFAF Cc1nc(C)c(Cc2nc3nc(Br)c[nH]c-3n2)s1 587012170 PISLWHNDVVGAEA-UHFFFAOYSA-N 324.207 2.731 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)N(C)C[C@H]1C)[C@@H](C2)C3=O 587435395 GCOMVRIIZZTODK-AXKYOMABSA-N 301.386 2.542 0 1 DFAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(O)nc(S)nc3[nH]2)n1 587079366 JFXDCXUTXXDHLC-RXMQYKEDSA-N 324.797 2.835 0 1 DFAF COc1cc(OC)c2c(c1)OC[C@H](Cc1ccc(O)cc1)C2=O 13327509 SGHKZWOCDRSAAC-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF biogenic,in-vitro CN(Cc1ccon1)C(=O)c1cc(CCc2ccccc2)no1 14957627 FVJZPXQUHAAEPX-UHFFFAOYSA-N 311.341 2.720 0 1 DFAF C[C@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)[C@@H]1O 17324986 BKSZWISEIVLVFV-AQCXJECCSA-N 304.430 2.850 0 1 DFAF biogenic CCn1nc(C)c2c1N(C)C(=O)CN=C2c1ccccc1Cl 169335540 HZNLUAJJKYANED-UHFFFAOYSA-N 316.792 2.679 0 1 DFAF CC1=NC(=S)N[C@@H](c2cccs2)[C@@H]1C(=O)OCC(C)C 169689643 IECYUBZTADRVPB-NEPJUHHUSA-N 310.444 2.954 0 1 DFAF Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2 205845164 ISHQXZAQTNIDPE-UHFFFAOYSA-N 316.265 2.738 0 1 DFAF O=C1NC[C@H](c2cc3ccccc3nc2O)Nc2ccccc21 1857631081 KAKSAOGLAFXOPQ-MRXNPFEDSA-N 305.337 2.837 0 1 DFAF Oc1cc2c(c3c1C[C@@H]1CCCO[C@@H]1O3)C[C@H]1CCCO[C@@H]1O2 1857632231 YSKOMGGEYXAFDM-ZKINDDDQSA-N 318.369 2.767 0 1 DFAF CN(C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O)c1ccccc1 28388190 OWXLNPQDZKOGNB-UHFFFAOYSA-N 317.348 2.672 0 1 DFAF CS(=O)(=O)c1ccc([C@H]2COC(=O)[C@H]2c2ccccc2)cc1 26578707 PHCFUFKRCHEUTJ-CVEARBPZSA-N 316.378 2.514 0 1 DFAF C[C@H]1CN(Cc2cn(C)nc2-c2ccccc2F)C[C@@H](C)O1 23231353 VZAZVBJXEGCZDO-BETUJISGSA-N 303.381 2.835 0 1 DFAF CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1ccns1 49573637 JHZNPXQNXMABTG-CQSZACIVSA-N 323.381 2.973 0 1 DFAF O=[S@@](/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1 45245065 PQIYBOGKAOTRJE-GIWCCYDRSA-N 320.757 2.893 0 1 DFAF O=C(NCc1ccc(F)cc1Cl)[C@@H]1COc2ncsc21 220865527 AMLZCGQAJVDEFO-SECBINFHSA-N 312.753 2.728 0 1 DFAF Cc1nc(N)nc(N)c1OCCCCCCOc1ccccc1 45231351 XSONMMKLGUUUCX-UHFFFAOYSA-N 316.405 2.968 0 1 DFAF CCCC(=O)N1CCC[C@]2(CC[C@@H](CCC(=O)OCC)O2)C1 96019041 XEOLVDXWAOCWBQ-PBHICJAKSA-N 311.422 2.670 0 3 DFAF Cc1cc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)ccc1O 145785486 JQJZTJLGOHMYCT-QGZVFWFLSA-N 321.380 2.930 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3nc(OC)ccc3[nH]2)cc1 587787387 VEHLDDMNNFBBQG-QWHCGFSZSA-N 323.352 2.910 0 1 DFAF COC(=O)C[C@]1(C2CCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445252 XZAYOYXSVVBBHI-FZKQIMNGSA-N 316.353 2.545 0 1 DFAF CCOC(=O)Cc1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586898922 LFNUNOAWTXHQBQ-BETUJISGSA-N 302.374 2.687 0 1 DFAF O=C(O)C(=O)CC[C@@H]1NCCc2c(Cl)cc(Cl)cc21 963113222 VTWMHLZDLSMWSL-NSHDSACASA-N 302.157 2.614 0 1 DFAF O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCC(=O)O 13327169 DVIKJRSTGGXNJP-ZIAGYGMSSA-N 318.410 2.559 0 1 DFAF biogenic COc1ccc2c(c1)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1 13446088 HQYPCGBWYUSLIP-UHFFFAOYSA-N 322.364 2.675 0 1 DFAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)NCC(F)(F)F 2356302841 GCURIWHFUXCIFF-ZCFIWIBFSA-N 320.292 2.749 0 1 DFAF CC(=O)[C@H](C)C=C(C)CC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356348927 LZKCMVGTLBRSAM-BXUZGUMPSA-N 308.374 2.509 0 1 DFAF CCCCS(=O)(=O)NC1[C@H]2CC[C@@H]1Cc1ccccc1C2 28354235 SEHXOVIJDAJEGP-SJPCQFCGSA-N 307.459 2.900 0 1 DFAF Nc1nc2c(Br)c3nc(N)sc3cc2s1 27108219 KCRIGFJJZPLRDX-UHFFFAOYSA-N 301.194 2.833 0 1 DFAF Oc1c(-c2n[nH]c(Cc3ccc(F)cc3)n2)ncc2cccnc12 38317164 VNBMTBOVZFWRAI-UHFFFAOYSA-N 321.315 2.850 0 1 DFAF NC(=O)C1CCN(c2nc(-c3cccc(F)c3)cs2)CC1 36380787 MSTHFJSQYSEKCP-UHFFFAOYSA-N 305.378 2.651 0 1 DFAF CN1O[C@](C)(CC(=O)NC2CC2)N=C1c1cccc2ccccc12 74373793 CAHATXWARNIUFL-LJQANCHMSA-N 323.396 2.848 0 3 DFAF O=P(O)(O)COc1ccc(Cl)c2c1-c1ncsc1C2 45358251 CLBHLVFYJOHEMD-UHFFFAOYSA-N 317.690 2.882 0 1 DFAF NC(=O)c1c(F)ccc(OCc2nc3ccccc3o2)c1F 49783857 HGXQOGICVCGJND-UHFFFAOYSA-N 304.252 2.784 0 1 DFAF CCNC(=O)Oc1cc2c(cc1Cl)CCN1C(=O)CC[C@@H]21 95574967 JTMZZSPUNOSYFK-LBPRGKRZSA-N 308.765 2.668 0 1 DFAF C[C@@H](CO)c1ccc2c(c1)CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C 96923243 SVUCVTQMJOSTKG-UZOFFHRFSA-N 316.441 2.962 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3C[C@H](O)C(=O)[C@]3(C)CC[C@H]12 255217785 HLQYTKUIIJTNHH-GXNVDPEZSA-N 306.446 2.930 0 1 DFAF COC(=O)[C@@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587400653 RWZNAPTZUBTLSC-SJCJKPOMSA-N 303.358 2.644 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCNc3nc(C)ccc31)O2 587399230 HKCWVRHOCJJKCP-GOSISDBHSA-N 309.369 2.957 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)OCCCO3 586912875 XSLBWFCGMFAMHF-VIFPVBQESA-N 302.330 2.533 0 1 DFAF C=Cn1ncc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1C 963632078 FJQXSUTVSQWLHS-ADLMAVQZSA-N 313.401 2.933 0 1 DFAF CN1CCc2c(Br)cccc2[C@@]1(C)c1cc[nH]n1 963278298 AGVMCBGEIFSXCU-AWEZNQCLSA-N 306.207 2.924 0 1 DFAF Nc1nc2[nH]cc(CNc3cc(Cl)ccc3Cl)c2c(=O)[nH]1 13863050 JFFGNNBAXYCEKG-UHFFFAOYSA-N 324.171 2.752 0 1 DFAF NC1=N[C@H](c2ccc(Br)cc2C(F)(F)F)CO1 169698875 XMELFJRPXIQHLM-QMMMGPOBSA-N 309.085 2.854 0 1 DFAF Cc1onc(C(C)(C)C)c1C(=O)N[C@@H](CO)Cc1ccccc1 775748 VYGCIGQBAPFXHL-CQSZACIVSA-N 316.401 2.614 0 1 DFAF CCC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(SC)cc1 61907328 YMPXUSVHFDHIRT-KRWDZBQOSA-N 320.458 2.816 0 3 DFAF CC(=CCc1c(O)cc(C)c(C=O)c1O)CCC(=O)C(C)(C)O 2356689619 QFKCGKGQQCUONN-UHFFFAOYSA-N 320.385 2.828 0 1 DFAF COC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO 14810855 RPJKCXYNOLKCID-HZPDHXFCSA-N 318.454 2.555 0 1 DFAF biogenic Cc1nc(N2CCOCC2)c2c(-c3cccc(C#N)c3)c[nH]c2n1 210751081 XTIGQBGLUHGYQF-UHFFFAOYSA-N 319.368 2.642 0 1 DFAF COc1ccc2nc(C)c3c(C)nc(-c4c(C)n[nH]c4C)n3c2n1 73163914 ZMWZDEJCMAPCAG-UHFFFAOYSA-N 322.372 2.910 0 1 DFAF COc1ccc(-c2c(O)oc3cc(O)cc(O)c3c2=O)cc1 137825270 YISWOQCXXZGGRA-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF Nc1ncc(-c2cn[nH]c2)cc1-c1nc2ncc(Cl)cc2[nH]1 45189789 BSYXHJPUUQSGTJ-UHFFFAOYSA-N 311.736 2.646 0 1 DFAF NC(=O)c1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1 254093762 QGEMISSKSNIODJ-IIAWOOMASA-N 311.360 2.595 0 1 DFAF Cc1ncc(-c2ccnc(NCCO)n2)c(C2CCCCC2)n1 299850297 ZEQHGDZKJIDPGF-UHFFFAOYSA-N 313.405 2.694 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(CC1(C(=O)O)CCC1)[C@@H](C2)C3=O 587453027 WPCJGOCFGDJFQN-YVEFUNNKSA-N 316.353 2.846 0 1 DFAF CC(C)[C@H](N)c1nc2ccc(I)cc2[nH]1 587259686 YZXGXHMUYGDJNN-JTQLQIEISA-N 315.158 2.823 0 1 DFAF Oc1cccc2c1OCC(c1nc3cc4c(cc3[nH]1)OCO4)=C2 586909357 XNQMRXBNLKXKPA-UHFFFAOYSA-N 308.293 2.930 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnn(CC(F)F)c1)[C@@H](C2)C3=O 587418920 BNIQFBGGADIHEW-MEDUHNTESA-N 320.295 2.646 0 1 DFAF CC(=O)NC1(c2nc3ccc(C(=O)O)cc3[nH]2)CCC(C)CC1 587234350 KCDTXTFAFUNAJI-UHFFFAOYSA-N 315.373 2.803 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncc([C@@H](C)O)s1)[C@@H](C2)C3=O 587448766 CFMBIZMRLCEQTL-OHVCQCOFSA-N 317.366 2.694 0 1 DFAF c1cncc(-c2cnc([C@@H]3NCCc4nc5ccccn5c43)o2)c1 962981914 HIQCFOCMSKNEGZ-MRXNPFEDSA-N 317.352 2.619 0 1 DFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC=O)cccc2-3)cc1 8982 XICOXRMSRJHJEX-UHFFFAOYSA-N 319.320 2.865 0 1 DFAF Cn1c(C(=O)NCc2ccco2)cc2c(=O)[nH]c3ccccc3c21 8606900 OQVSVPSMGQBUMJ-UHFFFAOYSA-N 321.336 2.543 0 3 DFAF COCCCNC(=O)c1cc(Cc2ccccc2)sc1N 103060490 IQMAFLJCSSINEK-UHFFFAOYSA-N 304.415 2.687 0 3 DFAF O=C(NCc1ccc(O)cc1)c1cc2cccc(O)c2cc1O 27526584 SGXKYDCZKBAILQ-UHFFFAOYSA-N 309.321 2.887 0 1 DFAF COc1ccc([C@@H](N)c2csc(Nc3ncccn3)n2)cc1 61903856 YOVNZHJFQUUKET-CYBMUJFWSA-N 313.386 2.733 0 3 DFAF O=C1c2ccc(Cl)c(Cl)c2C(=O)N1CCCn1ccnc1 27903144 VGDBZXLQLMKDBA-UHFFFAOYSA-N 324.167 2.876 0 1 DFAF Cc1cc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2cc1C 28569823 XTWXXJUWEIZRBH-UHFFFAOYSA-N 318.384 2.931 0 1 DFAF COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@@H](C2)NCC3 13412156 JITROYLGDNWPGM-GFCCVEGCSA-N 313.353 2.945 0 1 DFAF biogenic CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2)CC1 71341937 GFZHXMUKPAUUSO-UHFFFAOYSA-N 307.441 2.751 0 1 DFAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@@H]2C1 82150097 BTYHECXMCMQKBV-KBPBESRZSA-N 304.393 2.896 0 1 DFAF Cc1ccn(-c2nc(Nc3ccc(F)cc3)c3ncn(C)c3n2)n1 43200180 FHAJWQLFSSJBAK-UHFFFAOYSA-N 323.335 2.740 0 1 DFAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(Cl)c1 95566087 UHDRUGJZRMKMQV-LBPRGKRZSA-N 315.200 2.621 0 1 DFAF CCCN1CCO[C@H]2Cc3c(SC)ccc(OC)c3C[C@H]21 253644850 IAQQIACRGFGBHE-ZBFHGGJFSA-N 307.459 2.995 0 1 DFAF COC(=O)c1cc2nc(-c3ccc(CO)cc3)[nH]c2cc1OC 586895804 ZQPIPHCNMFDVGE-UHFFFAOYSA-N 312.325 2.517 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587783048 FBFHJKSBEGJRKR-MRXNPFEDSA-N 324.340 2.669 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cn(C)nc1C)(C(F)F)O2 587381250 DPIDFGQPKXVDQS-INIZCTEOSA-N 321.327 2.745 0 1 DFAF O=C(O)c1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1F 586903860 QPWZPNNDSKFSDS-ZUZCIYMTSA-N 312.300 2.969 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(Cl)cc1N)[C@@H](C2)C3=O 587421556 PYBUXUWMVAWUBO-FVMDXXJSSA-N 316.744 2.815 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CN1CCC[C@H](C)C1)[C@@H](C2)C3=O 587440037 XZJXTFNECGKAFF-ODYMNIRHSA-N 315.413 2.933 0 1 DFAF COc1c(C)c(O)c2c(c1CO)O[C@@H](c1ccccc1)CC2=O 13328027 HZNOPHJJEOODFA-CQSZACIVSA-N 314.337 2.908 0 1 DFAF biogenic Cc1ccc(NS(C)(=O)=O)c2c1[C@@H](c1c[nH]cn1)CCC2 13580212 KOIYXDHDIOIQBW-GFCCVEGCSA-N 305.403 2.558 0 1 DFAF CC(C)CCOc1ccc2nc(N)n(CCCN(C)C)c2c1 13675178 WWWIZHUERFKKRG-UHFFFAOYSA-N 304.438 2.995 0 1 DFAF CC(=O)SCC1=C[C@@H]2C[C@@]3(O)OC(=O)C=C3C(C)(C)[C@@H]2CC1 15222280 AAHLYKZXCCLERI-PBFPGSCMSA-N 322.426 2.820 0 1 DFAF biogenic O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2ccc(O)cc2)CC1 19595524 LAYCXCAUJKPXTD-PMPSAXMXSA-N 312.413 2.643 0 1 DFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(Br)cc1)N2 169359933 LMRGRSBZWRBHCS-CRWXNKLISA-N 324.218 2.846 0 1 DFAF Cc1cccc(-n2nc(C(=O)CCc3ccccc3)c(=N)[nH]2)c1 1857638262 JIUYMBQNHGNLRZ-UHFFFAOYSA-N 306.369 2.804 0 1 DFAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 253650559 DOMMRWACTLYMQL-BRFLTPSNSA-N 319.445 2.918 0 1 DFAF Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCc1cccnc1 1543502 CEASGRCKXVXQIW-UHFFFAOYSA-N 323.400 2.901 0 1 DFAF CCN(CC)CCC[S@](=O)c1cc(Cl)c(N)cc1OC 29339638 DUHWMNNAAIDWPF-HXUWFJFHSA-N 318.870 2.770 0 1 DFAF Cc1cc2c(nc1C)CCCN2S(=O)(=O)c1cccs1 199724693 GNMILHWVHPWAIG-UHFFFAOYSA-N 308.428 2.901 0 3 DFAF COc1cc([C@@H]2C[C@H](c3ccc(O)cc3)OC[C@H]2O)ccc1O 96086292 OSCHVWVCQJBFNN-USXIJHARSA-N 316.353 2.713 0 1 DFAF COC(=O)c1ccccc1SN1C(=O)C(=O)c2ccccc21 95593354 VCKGJHXUMKMHPD-UHFFFAOYSA-N 313.334 2.710 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)CCN4)c12 261132113 LJLOJBSYXNPIRJ-UHFFFAOYSA-N 308.341 2.770 0 1 DFAF COC(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1OC 586895393 YXBZXQYYORYXOR-UHFFFAOYSA-N 312.325 2.517 0 1 DFAF Cc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)c(C)c1C=O 587560424 BNKSLLWBXZBSFU-UHFFFAOYSA-N 309.325 2.841 0 1 DFAF Fc1ccc2c(c1)-c1cc(n(C(=S)NC[C@@H]3CCCO3)n1)O2 587875761 ILLKHBUNILWTBY-JTQLQIEISA-N 319.361 2.697 0 1 DFAF CCO/C=C/[C@]1(C(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419385 BYZNHBJZKARWPX-ONKJVTDKSA-N 310.296 2.997 0 1 DFAF Oc1nc(O)c2cc(C3CCOCC3)c(-c3ccccc3)nc2n1 587563008 OJULLIHWPKDGMV-UHFFFAOYSA-N 323.352 2.997 0 1 DFAF CCCc1sc(N)nc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587013176 JJFALVLTVXCCOQ-LBPRGKRZSA-N 316.390 2.945 0 1 DFAF Cn1nccc1C(=O)c1c(-c2ccnn2C)[nH]c2cccc(F)c12 587636305 VKWIIFRDJXUODG-UHFFFAOYSA-N 323.331 2.672 0 1 DFAF COc1ccc2c(c1)[C@@H](c1cnc(OC)cn1)N(C(C)C)CC2 962085930 CBNUOSSYNTZVKI-SFHVURJKSA-N 313.401 2.850 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)[C@H]1C 5148490 ATMGIUWACRWJMB-ORIJERBGSA-N 303.450 2.949 0 3 DFAF CCOC(=O)/C=C(\c1ccccc1)[C@@H](C)N(C)CC(=O)OCC 13584714 CBFVBEMCWJYACH-IZCBMXNHSA-N 319.401 2.517 0 1 DFAF COc1cc(OC)c2[nH]c(C(=O)O)cc2c1Br 205359058 YAPXJIRYVBNDOH-UHFFFAOYSA-N 300.108 2.646 0 3 DFAF NC(=O)c1cc(-c2ccccc2)cc2c([C@@H]3CCC(=O)N3)c[nH]c12 1857552156 JLFBPJHVKWAMOC-INIZCTEOSA-N 319.364 2.885 0 1 DFAF O=C(O)/C=C/C=C1\[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 1857566700 SURWZKAHNYUGSO-QZRKZLGHSA-N 322.316 2.805 0 1 DFAF CC(C)N1C(=O)c2ccccc2[C@H]1C(=O)NCCc1ccccc1 427232 JXVLCTFMIBEXRA-SFHVURJKSA-N 322.408 2.951 0 3 DFAF COC(CNC(=O)c1cc2c(C)nc3ccccc3c2o1)OC 4902671 PNYSQFNVUUWKOV-UHFFFAOYSA-N 314.341 2.638 0 1 DFAF CNC(=S)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc[nH]1 28653560 CJTHMEMTOLJQLE-OAHLLOKOSA-N 314.414 2.679 0 1 DFAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2cc(F)cc(F)c2)C1 61928478 MQGMUPFWCDYDFO-MRXNPFEDSA-N 311.328 2.770 0 3 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1Cl 28227283 RTAJLXDDOGEEMG-YXZJEIOKSA-N 324.783 2.956 0 1 DFAF O=C(O)CCc1ccc(OCc2ccccc2C(=O)O)cc1 39046689 SOPYYDUSFFONCO-UHFFFAOYSA-N 300.310 2.981 0 1 DFAF OCCCN=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12 1911570891 UEEVVMWPAYHEIR-UHFFFAOYSA-N 322.364 2.847 0 1 DFAF O=c1cnnc2n1-c1ccc(Oc3ccc(F)cc3)cc1CC2 40901462 XZMYUUPISQTAHI-UHFFFAOYSA-N 309.300 2.658 0 1 DFAF COc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3NCC2)OCO4 14612195 JWDBVEYVPQADLG-GFCCVEGCSA-N 311.337 2.539 0 1 DFAF biogenic Cc1cccc(-n2ncc(C)c2-c2ccc3nc[nH]c(=O)c3c2)n1 84602301 LEONGETUBMSWJY-UHFFFAOYSA-N 317.352 2.788 0 1 DFAF CCSCCNc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203177 ASPMFNTWVJLCOL-BETUJISGSA-N 310.467 2.564 0 1 DFAF Nc1nc2cc3c(cc2s1)CCN(Cc1cccnc1)CC3 95582646 JPKHZHOYEQNEDE-UHFFFAOYSA-N 310.426 2.874 0 1 DFAF Cc1cc(O)n(-c2cc(C)n(Cc3ccccc3F)n2)c1O 587944717 HFCLKXLKPATCRT-UHFFFAOYSA-N 301.321 2.889 0 1 DFAF O=C(O)c1ccccc1/C=C\c1nc2cnc(Cl)[nH]c-2n1 586878933 ILTNZMYUDJDHCJ-WAYWQWQTSA-N 300.705 2.827 0 1 DFAF COC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2c1 587238664 FSSPQMIIXOFEAM-UHFFFAOYSA-N 324.340 2.816 0 1 DFAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ncc[nH]c-2n1)C(C)(C)C 587206988 ZMTYVXJTYLDPRS-JTQLQIEISA-N 319.409 2.786 0 1 DFAF COc1cnc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1Cl 587065064 SESRWASZJIJDMK-UHFFFAOYSA-N 303.705 2.985 0 1 DFAF O=C(O)c1ccccc1/C=C/c1nc2nc(Cl)c[nH]c-2n1 586879205 JNQYSBIKJXVZPG-AATRIKPKSA-N 300.705 2.827 0 1 DFAF Cc1oc(-c2ccsc2)nc1Cc1nc2c(O)ncnc2[nH]1 587027035 MQEUCJCQVPKDMH-UHFFFAOYSA-N 313.342 2.674 0 1 DFAF Oc1nc(O)c2cc3c(nc2n1)-c1cccc(Cl)c1OCC3 587369076 TVGGMJIAGJNBCD-UHFFFAOYSA-N 315.716 2.691 0 1 DFAF COC(=O)c1cccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587151205 RAKVEEFSUFGUNK-ZDUSSCGKSA-N 317.295 2.676 0 1 DFAF Nc1nc2c(c(N3CCCCC3)n1)N[C@H](c1ccccc1)CN2 13474489 GVLFCTJITPSASQ-ZDUSSCGKSA-N 310.405 2.628 0 1 DFAF COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3O[C@@H](OC)[C@H]21 14820498 VDHFFCPQILOKFG-IXDOHACOSA-N 300.310 2.983 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3cncc(Cl)n3)cc2)CO1 169701169 HTKUQDXNVQNSAR-LBPRGKRZSA-N 317.780 2.520 0 1 DFAF NC(=O)c1c[nH]c(/C=C\CCCCCCCCC(=O)O)cc1=O 207634393 FQHXRDDMWDQLPV-CLFYSBASSA-N 320.389 2.692 0 1 DFAF COC(=O)c1ccc(Nc2ccc3c(c2)OCCO3)c(N)c1 101267036 SUMXNYLDPYLEKF-UHFFFAOYSA-N 300.314 2.570 0 1 DFAF c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1 103298456 FFZGWBSRYWDJRA-UHFFFAOYSA-N 313.489 2.999 0 1 DFAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NCc1cccnc1 2356515204 FIFCSMOYJLBGLQ-GFCCVEGCSA-N 323.352 2.720 0 1 DFAF CC[C@H]1C(=O)N(CC(C)C)[C@@H]2Sc3ccccc3N2C1=O 28768892 QRRDXYLTRSOOEM-ZBEGNZNMSA-N 304.415 2.933 0 1 DFAF O=C1NN=C(c2c[nH]c3ccccc23)C[C@H]1NCc1ccccc1 38159850 XRBKJTOJCKAIQN-GOSISDBHSA-N 318.380 2.550 0 1 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@@H]1CCC[C@H](C)O1)C2 13398653 COFDRZBGPVKKJQ-BPNCWPANSA-N 306.358 2.830 0 1 DFAF biogenic COc1ccc(-c2cc3nc(N)nc(N)c3cc2C)cc1OC 72112326 UGJMRAQTQALEME-UHFFFAOYSA-N 310.357 2.787 0 1 DFAF in-vitro O=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCc1cccc(Cl)c1 136524737 OLXZZHLNFZGPRY-CTHBEMJXSA-N 319.788 2.522 0 1 DFAF [O-][n+]1nc2c(Cl)cnn2c2cc(Oc3ccccc3)ccc21 43079827 XUIMOQGYHNRJFN-UHFFFAOYSA-N 312.716 2.962 0 1 DFAF Cc1cnc(-c2cnc(N3CCOCC3)nc2-c2ccco2)o1 82165753 BPUBNRDVJAKUGJ-UHFFFAOYSA-N 312.329 2.537 0 1 DFAF O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Cl)cc12 84668997 ONHQPZWMSNCSPQ-APPZFPTMSA-N 307.712 2.695 0 1 DFAF C[C@H]1C(=O)CC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)CO 238760538 JSFDLFQEJVSSBD-XFRGTPKLSA-N 304.430 2.852 0 1 DFAF O=C(Nc1nnc(-c2ccco2)o1)c1cc(Cl)ccc1O 95588850 OGFLOCMJWUVXIJ-UHFFFAOYSA-N 305.677 2.941 0 1 DFAF COc1cc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2cn1 587234585 PZIRYNCMMLBMJE-UHFFFAOYSA-N 302.378 2.508 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@H](O)C2)N1 587832987 LRULIANNPTUKIJ-YACGNSKGSA-N 312.182 2.639 0 1 DFAF Cc1ccc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2n1 587042122 INZOFTYXNZLHFP-NSHDSACASA-N 304.419 2.886 0 1 DFAF C[C@@H](F)[C@@H](N)c1nc2ccc(I)cc2[nH]1 587123389 ITOGPCUYGODBOU-MLUIRONXSA-N 319.121 2.525 0 1 DFAF COC(=O)c1cc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c2cn1 587134210 BQEUHMJGGDYROG-UHFFFAOYSA-N 319.267 2.698 0 1 DFAF Cc1cc(Br)c2[nH]c(C3(O)CCOCC3)nc2c1 586914255 YEFJWIBDBHSXIM-UHFFFAOYSA-N 311.179 2.632 0 1 DFAF Nc1ncc(-c2cccc(-c3nc4cc(F)cnc4[nH]3)c2)cn1 587253684 CSYQLALDIWRTEO-UHFFFAOYSA-N 306.304 2.803 0 1 DFAF O=C(N1CCSCC1)n1nc2cc1Oc1ccc(F)cc1-2 587876501 PSLKMQULTNKSKV-UHFFFAOYSA-N 305.334 2.812 0 1 DFAF CC[C@@H]1CN(C)[C@@H]2Cc3c(OC)ccc(SC)c3C[C@H]2O1 13449162 NNFKMJUFCVPTPY-DJSGYFEHSA-N 307.459 2.994 0 1 DFAF COc1cc2c(c(O)c1C)C(=O)C[C@](O)(c1ccccc1)O2 14652522 WJCOVMMXCJSTCP-QGZVFWFLSA-N 300.310 2.520 0 1 DFAF biogenic,in-vitro CCC(=O)Nc1ccc(CC)c(S(=O)(=O)N2CCCCC2)c1 1857580378 AETVZIZLIFNFJL-UHFFFAOYSA-N 324.446 2.772 0 1 DFAF Oc1ccc(Cc2nnc3ncc(-c4cccs4)nn23)cc1 6745201 RRHIHRSNRYYJOB-UHFFFAOYSA-N 309.354 2.544 0 1 DFAF CCc1cccc(NC(=O)N[C@@H]2CC(=O)N(C3CCCC3)C2)c1 6806700 MGHAUAIPIVRYEI-OAHLLOKOSA-N 315.417 2.914 0 1 DFAF CC(C)CC(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCOCC1 23180847 PDKRAWNBODSPNG-BBRMVZONSA-N 310.463 2.672 0 3 DFAF Cn1cc(-c2ccccc2)nc1CSc1nc2ncccn2n1 113420397 YXIMAWLSBBBXSY-UHFFFAOYSA-N 322.397 2.817 0 1 DFAF CC=CC=CC=C[C@H]1Cc2c(C)c(CO)cc(O)c2C(=O)O1 2356720186 SONKWOUSGMELKH-AWEZNQCLSA-N 300.354 2.963 0 1 DFAF Clc1ccccc1C[C@H](c1cccnc1)N1CCNCC1 36093256 CCVMCNVDASICFL-QGZVFWFLSA-N 301.821 2.924 0 1 DFAF CNC(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 49069428 IXUIXFXPEZBBCK-UHFFFAOYSA-N 308.385 2.579 0 1 DFAF CNc1nc(C(F)(F)F)nc2c(Cc3ccccc3)cnn12 40863457 ZCPOESSOZWZOOE-UHFFFAOYSA-N 307.279 2.776 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=O)N2c1ccccc1 238752139 RVGRCOHSNQZNMY-VNHYZAJKSA-N 320.414 2.714 0 1 DFAF COc1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2c1 586950231 DFYHUPAIIFZBBA-UHFFFAOYSA-N 317.370 2.610 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(C(C)=O)cn1C)[C@@H](C2)C3=O 587432004 STTFSRTZGZKJRD-UGSOOPFHSA-N 311.337 2.725 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883307 AROFQONDGIMHGM-XPQXIITISA-N 310.357 2.925 0 1 DFAF CCOC(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587398212 CRDSOFZIOURGSV-OOFAAZBHSA-N 315.369 2.500 0 1 DFAF COc1cc2c3c(c1)O[C@](C)([C@H]1CCCN(C)C1)[C@@H](C2)C3=O 587439141 UETZRDHVYBIFMA-XAYKYTGQSA-N 301.386 2.543 0 1 DFAF CC[C@@]1(c2ccc(O)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962909444 XICSMTKVGBJYIA-YJBOKZPZSA-N 315.344 2.784 0 1 DFAF CCC1([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CCOCC1 963488771 FQMDUZXZUCHRDF-BBRMVZONSA-N 319.401 2.547 0 1 DFAF CC(=O)Nc1cccc2c1C(=O)c1c(-c3ccc(O)cc3)n[nH]c1-2 13492153 WNVAERXGWBSOJX-UHFFFAOYSA-N 319.320 2.952 0 1 DFAF COc1ccc2[nH]c(Br)c3c2c1C[C@@H](NC(C)=O)C3 13762987 OLJNNOYLMNLSLH-MRVPVSSYSA-N 323.190 2.542 0 1 DFAF O=C(NCCCc1ccccc1)N1Cc2ccc(CO)cc2C1 166126095 RGYBIFYLMMGLFF-UHFFFAOYSA-N 310.397 2.837 0 1 DFAF C[C@]12CCC[C@@](C)(CO)[C@@H]1CC(=O)[C@@]13C[C@H]4[C@@H](C[C@@H]21)[C@]4(C)[C@H]3O 100782866 SSTASBUCOHAYRJ-IORSCIEGSA-N 318.457 2.787 0 1 DFAF endogenous,in-man CNc1cc(NC)c2ccn(S(=O)(=O)c3ccccc3)c2c1 28529300 YMOXFYZRVOPDDY-UHFFFAOYSA-N 315.398 2.962 0 1 DFAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@@H](C2CCCCC2)N1 28867460 WHGYQERBPKUQRY-HUUCEWRRSA-N 313.401 2.872 0 1 DFAF Cn1cc(-c2ccccc2)c2nc(-c3ccncc3)cc(=O)n21 63540211 WLDOAHGSNVRGSC-UHFFFAOYSA-N 302.337 2.762 0 1 DFAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1cc(F)ccc1C 61908608 IABKQXYJSBOJFF-KRWDZBQOSA-N 306.381 2.655 0 3 DFAF COc1ccc([C@@H]2C[C@H](O)c3c(O)cc(OC)cc3O2)cc1 2356589602 LEJOTQCXYGTEDX-GJZGRUSLSA-N 302.326 2.967 0 1 DFAF O=C1OC[C@H]2CCN(Cc3cccnc3)Cc3ccccc3N12 2356709331 ZAHIVWLSLRJYRO-MRXNPFEDSA-N 309.369 2.813 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](N)C[C@@H]12 2356734254 ZUUSQEHYADUJAR-BZBBQSOBSA-N 307.478 2.688 0 1 DFAF O=C(O)C=CC[C@H]1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356760815 OQZUXJCULSDFGH-KBPBESRZSA-N 324.332 2.885 0 1 DFAF COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C(N)=O)CC2 13481256 REIOFFRKHKBYPU-CYBMUJFWSA-N 310.353 2.602 0 1 DFAF biogenic N=c1cc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)nc[nH]1 1911583897 KRXBPJMINZADAB-UHFFFAOYSA-N 316.324 2.670 0 1 DFAF Cc1cc2c(cc1Cl)SC1=NC[C@H](C)CN1S2(=O)=O 40575494 KEWFFLLCUJJXHK-ZETCQYMHSA-N 316.835 2.751 0 1 DFAF Cc1cc(-c2nnc3ccc(-c4c[nH]c5ccccc45)nn23)[nH]n1 82060559 ZSIDFNPHNCNUDQ-UHFFFAOYSA-N 315.340 2.971 0 1 DFAF CCCC[C@@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 40866082 FSCRTGDGSQBSGH-ZDUSSCGKSA-N 314.391 2.849 0 1 DFAF NCCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144801085 HMBRBWFZFSDJNX-HNNXBMFYSA-N 309.287 2.803 0 1 DFAF CC(C)NC(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1 143015153 MLBIBJOCXAUCPH-UHFFFAOYSA-N 313.279 2.823 0 1 DFAF Cc1cncn1CCCNC(=S)Nc1ccc2ocnc2c1 96271486 NCJKVPOZDVVSFK-UHFFFAOYSA-N 315.402 2.709 0 1 DFAF C[C@@H](CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C 96283405 KGYJJKDSVCTGHM-KCQAQPDRSA-N 305.374 2.828 0 1 DFAF N=C(NC(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1 473149204 JCGICSKDKUCYQH-UHFFFAOYSA-N 323.400 2.565 0 1 DFAF N[C@@]1(c2nc3ccc(CCO)cc3[nH]2)C[C@H]1c1ccccc1F 587154342 DNDABBQFFBLWNX-UGSOOPFHSA-N 311.360 2.578 0 1 DFAF COc1cccc(C2(c3nc4c(O)ncnc4[nH]3)CCCC2)c1 587932521 FUDSRMNTZTUVNI-UHFFFAOYSA-N 310.357 2.927 0 1 DFAF CCCc1c(O)ccc2c1OC1(CCC(C(N)=O)CC1)CC2=O 587471645 UUOYFFOMLXGPRV-UHFFFAOYSA-N 317.385 2.724 0 1 DFAF CCc1nccn1-c1c(C)[nH]c2ccc(S(C)(=O)=O)cc12 587650482 LXJYMLXWEGNCLG-UHFFFAOYSA-N 303.387 2.628 0 1 DFAF COc1cc2nc(-c3ccc(F)c(OC)c3N)[nH]c2cc1OC 587132763 GYEBRILXDNLKAO-UHFFFAOYSA-N 317.320 2.977 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cc(C=O)n(C)c1)[C@@H](C2)C3=O 587431699 QLRKBDFKKOGQTM-KBXCAEBGSA-N 311.337 2.509 0 1 DFAF CCOC(=O)Cc1ccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2c1 587963861 UUALVYIJSXRNHX-WCQYABFASA-N 314.385 2.826 0 1 DFAF Oc1nc(O)c2ccc(Cc3cc(Cl)cnc3Cl)nc2n1 587368723 NUTBKQZIEOVFBX-UHFFFAOYSA-N 323.139 2.729 0 1 DFAF CCCNC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 13478311 FWXRCHNTNQKLKZ-LBPRGKRZSA-N 300.280 2.725 0 3 DFAF COc1cc(O)c2c(c1C)O[C@@](O)(c1ccccc1)CC2=O 14652535 GTJNJTZVMPKMRD-QGZVFWFLSA-N 300.310 2.520 0 1 DFAF biogenic,in-vitro O=S1(=O)Nc2c(ccc3cccnc23)CN1c1ccccc1 201609645 PHOHAPVTTWPRRV-UHFFFAOYSA-N 311.366 2.912 0 1 DFAF COC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)C[C@H]2CC[C@H]1[S@@]2=O 101079319 JLFVUZCFZROFLE-KPDMKQMHSA-N 314.353 2.521 0 1 DFAF Fc1ccc([C@@H]2[C@H](c3ccncc3)N[C@@H]3SCCN32)cc1 58603651 XGMVHNIBSBJMQP-XHSDSOJGSA-N 301.390 2.939 0 1 DFAF COc1ccc2oc3c(C(C)=O)cc(O)c4c3c2c1[C@@H](O)O4 103209301 AFMVEENECPXHPP-INIZCTEOSA-N 300.266 2.886 0 1 DFAF CCCc1nnc2n1N=C(c1ccccc1)[C@@H](OCC)S2 103174241 LMGRSDDXRVOIBR-AWEZNQCLSA-N 302.403 2.951 0 1 DFAF CON(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100728594 KWHGMPGPUYLMAE-QKPAOTATSA-N 322.836 2.926 0 1 DFAF CN1CCN(c2nc3ccccc3nc2Oc2cccnc2)CC1 29053371 WUDOQQSYJBSCNN-UHFFFAOYSA-N 321.384 2.569 0 1 DFAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2cc(F)ccc2C)C1 61902899 ISDSPOZHAVFCCO-KRWDZBQOSA-N 307.365 2.940 0 3 DFAF C[C@]12CCC(=O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356727816 WBIJEFRHTANRST-WLTHVWPRSA-N 306.446 2.930 0 1 DFAF CN(C)CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 36289031 XCWNFXFFNNQTST-UHFFFAOYSA-N 324.384 2.654 0 1 DFAF Cc1csc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1 72108540 ZWPVXFBTTOJUSI-UHFFFAOYSA-N 311.374 2.638 0 1 DFAF CCCC/C=C/C=C/C1=C[C@@H]1C(=O)NCCCCCNC(=N)N 85637956 BLSXMKODFOBQKY-DQMMQCPGSA-N 318.465 2.615 0 1 DFAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@H]2CO 238738718 PXFBZOLANLWPMH-UYSWTIJWSA-N 324.424 2.782 0 1 DFAF COc1ccc(-c2c(-c3ccc(OC)cc3OC)c(=O)c2=O)cc1 96928906 XIXNDJYAMMKJLB-UHFFFAOYSA-N 324.332 2.642 0 1 DFAF N=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3O)o2)S1 95755627 ZHEXSHLIJCSJIV-WUXMJOGZSA-N 304.302 2.930 0 1 DFAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)nc1 261102002 GOJWRHCDABBPFH-VXBHBCRUSA-N 318.804 2.774 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C 587398346 FDMYLSNMKWHBSK-KFWWJZLASA-N 317.385 2.746 0 1 DFAF Oc1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587172153 XSANZQMQVKUCOW-UHFFFAOYSA-N 300.289 2.865 0 1 DFAF N[C@@H](Cc1nc2ccc(CCO)cc2[nH]1)c1ccccc1Cl 587055274 AFVFWCGANWJKGT-AWEZNQCLSA-N 315.804 2.994 0 1 DFAF CCCc1c(O)ccc2c1O[C@@H](C1(OC)CCOCC1)CC2=O 587493625 UQQMIEWEULHJHQ-MRXNPFEDSA-N 320.385 2.874 0 1 DFAF C[C@H]1C[C@H]1C(=O)c1c(CO)oc2cc(Br)cnc12 587276660 PUYAHCRYLXNSIR-POYBYMJQSA-N 310.147 2.921 0 1 DFAF Cn1ccnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576191 IBTDNQNRONPZKD-WMLDXEAASA-N 322.320 2.829 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCNC2)N1 587797911 SQZPUSXFNRPJEH-OTYXRUKQSA-N 313.214 2.701 0 1 DFAF COc1cncc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963604940 GAXCCKSSLHEHBZ-VOJFVSQTSA-N 314.385 2.731 0 1 DFAF Cc1ccnc2c1CCN[C@]2(C)c1nnn(-c2ccccc2)c1C 963067185 HWKACBBACCPPEQ-LJQANCHMSA-N 319.412 2.688 0 1 DFAF O=C1N(c2ccc(Cl)cc2)CCN1[C@H]1CN2CCC1CC2 13765743 ZPRGXIMBEQNKQE-HNNXBMFYSA-N 305.809 2.676 0 1 DFAF COc1ccc2c(c1O)O[C@H]1c3ccc(OC)c(O)c3OC[C@H]21 14763450 TYCXZCXHNKDQCZ-BMIGLBTASA-N 316.309 2.725 0 1 DFAF endogenous,in-man CN(C)c1ccc(C(=O)NCCCCCCCC(=O)O)cc1 13801966 ULPKKNGPXGOTHF-UHFFFAOYSA-N 306.406 2.908 0 1 DFAF CSc1ccc(C(=O)c2cc(F)cc(CC(=O)O)c2N)cc1 29203938 WESVJXKZYPFNSM-UHFFFAOYSA-N 319.357 2.988 0 1 DFAF COc1cc2c(cc1O)OC[C@@H]1c3ccc(OC)c(O)c3O[C@@H]21 2356421962 AMLIMMLCTQTIQM-HWPZZCPQSA-N 316.309 2.725 0 1 DFAF O=C([C@@H]1CCCN1C(=O)CCCc1cccs1)N1CCCC1 3778244 KQXDFASIWIMEQU-HNNXBMFYSA-N 320.458 2.684 0 1 DFAF CN1CC2(CCN(CCc3c[nH]c4ccccc34)CC2)OC1=O 28759734 GWYKOOLQLJVVQJ-UHFFFAOYSA-N 313.401 2.627 0 1 DFAF COc1cc(/C=C\c2ccc(=O)n(C)c2)cc(OC)c1OC 26998292 JNEQQTKDZDRZIT-WAYWQWQTSA-N 301.342 2.582 0 1 DFAF COc1ccc(Cc2c(Cc3ccc(O)cc3)[nH]c(=N)n2C)cc1 2356802476 SHIVKXSNTKZKFP-UHFFFAOYSA-N 323.396 2.728 0 1 DFAF CCc1c(C)c2ccc(OC(C)=O)c(OC(C)=O)c2oc1=O 40865486 NJNCVSZWHHFXKX-UHFFFAOYSA-N 304.298 2.514 0 1 DFAF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)[C@H](OC)[C@@H]2O 49067181 TXZXDWRAWMJWJR-BRWVUGGUSA-N 302.326 2.583 0 1 DFAF NC[C@@H]1CCCN(c2ccnc3nc(-c4cccs4)[nH]c23)C1 145257006 RZWCYYKLKRIERF-NSHDSACASA-N 313.430 2.862 0 1 DFAF O=C(Nc1cc2ccc(O[C@H]3CCC[C@@H]3O)cc2cn1)C1CC1 144372178 FSLNTPWBGLDJGV-HOTGVXAUSA-N 312.369 2.876 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@@H]2O 254047383 QNVLAVBALZVBJN-KRUNOJDQSA-N 308.462 2.722 0 3 DFAF Cc1ccnc2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc12 587051571 DTBCAPQPBWNXKO-LLVKDONJSA-N 302.765 2.868 0 1 DFAF CC(=O)NC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587387914 URFLVRYVHHOXCU-LJQANCHMSA-N 324.380 2.574 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(=O)Sc4ccccc41)[C@@H](C2)C3=O 587451849 KZSUNEIJJQJNDF-SGTLLEGYSA-N 324.357 2.970 0 1 DFAF O=S(=O)(O)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587022975 HCSGNNMWEASUPE-UHFFFAOYSA-N 315.763 2.587 0 1 DFAF O[C@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)C1CCOCC1 586912170 AUIDNYTTXZNBFB-LBPRGKRZSA-N 316.279 2.922 0 1 DFAF COc1cc2c3c(c1)O[C@](C(C)=O)(c1ccccc1)[C@@H](C2)C3=O 587446487 XRBRHTFYBYWANE-HNAYVOBHSA-N 308.333 2.927 0 1 DFAF NC(=O)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587780929 MFGOETJMWHBYAC-QPJJXVBHSA-N 307.353 2.892 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1cnccn1)O2 587392575 ZTFMXRWUDKCPGR-INIZCTEOSA-N 320.352 2.864 0 1 DFAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)NCCc1cccc(Cl)c1 169693234 OLXZZHLNFZGPRY-QHSBEEBCSA-N 319.788 2.522 0 1 DFAF CC1=NC(=O)N[C@@H](c2ccc(N)cc2)[C@@H]1C(=O)OC1CCCC1 169719519 WYGQGOICQOPBSP-CABCVRRESA-N 315.373 2.596 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2 4822 GCEUBBGDHJJDSY-ADSMDIBLSA-N 316.401 2.959 0 1 DFAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1C 775163 GNMYHIXQLPYDRT-HZMBPMFUSA-N 320.364 2.926 0 1 DFAF N=c1sccn1CC(=O)Nc1ccc(SC(F)F)cc1 4927740 OHBKLIFGMLHOCF-UHFFFAOYSA-N 315.370 2.982 0 3 DFAF COc1ccc2oc(=N)c(-c3nnc4n3CCCCC4)cc2c1 4949131 HRQKZPDYMOIBBH-UHFFFAOYSA-N 310.357 2.906 0 3 DFAF COC1(OC)C[C@@H]2C=CCCC[C@H](C)OC(=O)C=C[C@@H](O)[C@@H]2C1 2356485320 BFWCKLCOKLLVJG-CAOSSQGBSA-N 324.417 2.591 0 1 DFAF CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@](C)(O)C=CC(C)(C)C1 2356564588 VKGWZSVUBOPCEY-PBHICJAKSA-N 310.390 2.837 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946959 FHVHGYDNLNQVRZ-WGNZAZMQSA-N 308.462 2.722 0 1 DFAF O=C(O)C=CC[C@H]1[C@H](O)C=CC12Oc1cccc3cccc(c13)O2 2356760817 OQZUXJCULSDFGH-UONOGXRCSA-N 324.332 2.885 0 1 DFAF Cc1cc(O)cc(O)c1[C@H]1CC(=O)c2c(O)cc(O)cc2O1 2356808220 YOPSJQUICRUGNS-CQSZACIVSA-N 302.282 2.524 0 1 DFAF CCOC(=O)[C@]1(C)CCCCN1C(=O)c1ccnc(Cl)c1 61929521 COBMXRJWFIIIEL-HNNXBMFYSA-N 310.781 2.683 0 3 DFAF COc1cc(C)c2c(c1OC)C(=O)c1occ(C)c1[C@]2(C)O 13301490 PBAXUPDMPLNUCO-QGZVFWFLSA-N 302.326 2.714 0 1 DFAF biogenic O=C1CS[C@H](c2c(F)cccc2F)N1C1[C@@H](F)C[C@H]1F 42878739 QRUVBRLEOHZXEJ-CEWYYZTQSA-N 305.296 2.987 0 1 DFAF CC[C@@H]1C(=O)N2C=CSC2=[N+](Cc2ccccc2Cl)C1=O 40554778 ZFBAAMSSNJYXGS-LLVKDONJSA-N 321.809 2.822 0 1 DFAF Cc1cc2c(O)nc(O)nc2nc1-c1c(F)ccc(F)c1F 587368551 SSXSLHDJNBQYSX-UHFFFAOYSA-N 307.231 2.829 0 1 DFAF COC(=O)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2n1 586917801 JIDTUIPCJATJHP-UHFFFAOYSA-N 321.292 2.518 0 1 DFAF O=C(c1ccncc1Cl)n1ncc2ccc(Cl)cc2c1=O 587651282 GNYRSJXNTQTXEB-UHFFFAOYSA-N 320.135 2.787 0 1 DFAF NC(=O)c1cccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12 586898951 TXOIMJMMUPFTBE-UHFFFAOYSA-N 307.353 2.913 0 1 DFAF O=C(N[C@H]1CN2CCC1CC2)c1c2n(c3ccccc13)CCCC2 13832749 YVKPKOGRWSECSG-INIZCTEOSA-N 323.440 2.802 0 1 DFAF O=C(NC1CC1)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 167275215 FXWCFPCCZVBAQS-UHFFFAOYSA-N 317.352 2.998 0 1 DFAF COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1 1857637082 DLBMFLKYVCPNBQ-UHFFFAOYSA-N 320.352 2.995 0 1 DFAF CCCCCCOc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 3653590 PHXSARWHOYDHPE-UHFFFAOYSA-N 303.362 2.766 0 1 DFAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1ccc3c(c1)OC(C)(C)C3)C2 26850046 DUBLWRYEIGALGI-MQVJKMGUSA-N 314.429 2.755 0 1 DFAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1cc(C)cc(C)c1 28228821 GMUFOENNCPOPSX-SGAFJUGLSA-N 300.402 2.780 0 1 DFAF CCCNC(=O)[C@]1(C)CCCN(Cc2ccccc2N(C)C)C1 61902882 QWCIVAUSGYFEJW-LJQANCHMSA-N 317.477 2.881 0 3 DFAF Cn1cc(-c2csc([C@@](C)(O)c3cccc(F)c3)n2)cn1 61925787 LXHFTMOLTQDLKO-HNNXBMFYSA-N 303.362 2.939 0 3 DFAF O=C1NC(=O)c2c1c(-c1cc[nH]c1)cc1[nH]c3ccc(O)cc3c21 34804108 NKWWLPILUYNRBB-UHFFFAOYSA-N 317.304 2.905 0 1 DFAF Fc1ccc(F)c(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 210733270 PXYVAWXCGMFHEJ-UHFFFAOYSA-N 316.311 2.740 0 1 DFAF O=C(NCCc1c[nH]c2ccccc12)[C@@H]1O[C@@H]1c1ccccc1 14677598 KLLUMVTWHHGASS-QZTJIDSGSA-N 306.365 2.967 0 1 DFAF biogenic Cc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1 45261387 KTPAQUKUOMIFDN-JTQLQIEISA-N 313.340 2.959 0 1 DFAF Clc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 224872998 MASZEHUSSZSJSB-UHFFFAOYSA-N 315.764 2.510 0 1 DFAF CC(C)n1nc(C2=NO[C@@H](c3ccccc3)C2)c2c(N)ncnc21 653775549 SPJOGDJIBSUIEV-CYBMUJFWSA-N 322.372 2.855 0 1 DFAF O[C@@H]1C[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)c2ccccc21 586903224 OOKKIPGWUCRBND-GXSJLCMTSA-N 320.274 2.892 0 1 DFAF CSc1nc(C)cc(-n2ncc3ccc(Cl)cc3c2=O)n1 587653525 BGBPEXYXZCPKST-UHFFFAOYSA-N 318.789 2.859 0 1 DFAF COc1cc2nc(-c3cnc(N(C)C)nc3C)[nH]c2cc1F 587194564 JUGJLPRFBTVCCS-UHFFFAOYSA-N 301.325 2.542 0 1 DFAF C[C@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc(Cl)cn1 587082129 LFMCIBPYSOODCN-MRVPVSSYSA-N 315.764 2.907 0 1 DFAF Oc1nncc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12 587074331 SKWUPTOOTGKETE-UHFFFAOYSA-N 300.749 2.986 0 1 DFAF CC(C)Oc1ccc(Cc2cnc3nc(O)nc(O)c3c2)cc1 587553506 BXYOAZHZOMMOLP-UHFFFAOYSA-N 311.341 2.814 0 1 DFAF CNc1c(F)cccc1-c1nc2c(C(=O)OC)ccnc2[nH]1 587135456 BNLBVFOJQAXYQJ-UHFFFAOYSA-N 300.293 2.592 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC=Cn3ncnc31)CC2=O 587483485 MKGGQIBKNQCFPN-QGZVFWFLSA-N 311.341 2.671 0 1 DFAF CC[C@]1(c2ncnn2C)CC(=O)c2ccc3c(c2O1)CCCC3 587517456 NLXGRBJQUGUVIN-GOSISDBHSA-N 311.385 2.965 0 1 DFAF Oc1ccc(C2(c3nc4cc5nc(O)[nH]c5cc4[nH]3)CC2)cc1 586899449 XGXACSDVEFYMNI-UHFFFAOYSA-N 306.325 2.930 0 1 DFAF CC(=O)N[C@H](Cc1nc2ccc(CO)cc2[nH]1)c1ccc(C)cc1 587216923 QUDZJLFNSWVLLY-QGZVFWFLSA-N 323.396 2.784 0 1 DFAF Brc1ccc2cc(-c3nc4ncc[nH]c-4n3)cn2c1 587006103 HHRJWFJLVIAGSN-UHFFFAOYSA-N 314.146 2.987 0 1 DFAF Oc1nc(S)nc2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc12 587081689 YPUXLGKRPMSULU-MRVPVSSYSA-N 320.761 2.677 0 1 DFAF Cc1c(Br)cnc2[nH]c(-c3csc(O)n3)nc12 587016995 HBGPPPFFDGQOPQ-UHFFFAOYSA-N 311.164 2.858 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1ccc(C)nn1)N(C)[C@H](C)C2 962644602 YZACASGTDYJVMI-KZULUSFZSA-N 313.401 2.768 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=CC3=CNNC3=C2)N1 962964838 YEVSLDJJBPEINN-DJJJIMSYSA-N 304.397 2.733 0 1 DFAF COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 3218 RRSJEIUTQBBKNE-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF CC(=O)Nc1cccc2c1C(=O)c1c(-c3ccncc3)n[nH]c1-2 3814476 SYLMYEJRWYDALL-UHFFFAOYSA-N 304.309 2.642 0 1 DFAF CC(C)c1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1 28475215 WMKNNFGGSQRZOB-ZDUSSCGKSA-N 310.371 2.654 0 1 DFAF O=C(O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 4945250 TWTANVKDTOKEGG-UHFFFAOYSA-N 312.350 2.971 0 3 DFAF O=C1OC[C@H]2CCN(C3CCOCC3)Cc3ccc(F)cc3N12 2356290617 XUFJKXIJHKJTMQ-OAHLLOKOSA-N 320.364 2.536 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@H]12 2356605978 YDDFOZAWVXGFEN-GHVYQUPCSA-N 306.446 2.930 0 1 DFAF CCCOc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2n1 38316872 PPUHKYCCPAIQID-UHFFFAOYSA-N 311.341 2.956 0 1 DFAF O=C1NC(=O)[C@@H]2[C@@H]3c4ccccc4[C@@H](c4cc(Cl)ccc43)[C@@H]12 40404461 UKJJKBLWMYINRP-QKPAOTATSA-N 309.752 2.820 0 1 DFAF COc1ccc(C(=O)[C@@H]2CN=C3C=C(C)C=CN3C2)cc1F 43013122 BKYXZLVDVRWMQZ-CYBMUJFWSA-N 300.333 2.821 0 1 DFAF C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1cccc(F)c1 40380573 KMTVLBMNXSTQSL-BJOHPYRUSA-N 310.394 2.635 0 1 DFAF C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)/C=C/c1ccccc1 137366289 BMBVFVUBIQMLNQ-CUVVHWRSSA-N 304.342 2.508 0 1 DFAF biogenic Cc1ccc(Cn2c(=O)sn(-c3ccc(C)cc3)c2=O)cc1 84713705 MZCDQEVWVHEYEQ-UHFFFAOYSA-N 312.394 2.726 0 1 DFAF O=C1Nc2ccccc2/C1=C\c1ccc2c(c1C(=O)O)OCO2 95920891 GQWXHPXXCYSHJK-YRNVUSSQSA-N 309.277 2.606 0 1 DFAF in-vitro CN(C)c1ccc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)nc1 587195574 XLBYTZQIUVRWCY-UHFFFAOYSA-N 307.357 2.576 0 1 DFAF O=c1ccc2cc(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)ccc2o1 586918797 VDIKOKLLRQDWOQ-UHFFFAOYSA-N 318.292 2.918 0 1 DFAF COc1ccc2c(c1)CC[C@](N)(c1nc3cccc(O)c3[nH]1)C2 587246293 FVGBFIMDPXVEAO-GOSISDBHSA-N 309.369 2.620 0 1 DFAF COc1ccc2c(c1)CCC=C2Cc1nc2cnnc(O)c2[nH]1 587933920 ADQCJKCWMLTUTB-UHFFFAOYSA-N 308.341 2.639 0 1 DFAF Nc1ccnc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076133 JKJMWBIIGBYQLS-LBPRGKRZSA-N 313.748 2.811 0 1 DFAF Nc1ccccc1[C@]1(C2CC2)NCCc2nc3ccccn3c21 962990696 SOVNAHBJMVPFFT-IBGZPJMESA-N 304.397 2.716 0 1 DFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N)c2cn1)c1ccc(F)cc1 1772572332 VQCOJSQKMAPAFO-MRVPVSSYSA-N 314.324 2.562 0 1 DFAF CN(c1ccccc1)c1nccc(-c2cnn3ncccc23)n1 13582565 XYEFJKRTJUALOK-UHFFFAOYSA-N 302.341 2.954 0 1 DFAF CO[C@H]1C=C[C@@H]2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 14929801 PMBXAKHNZRLXJE-VCBZYWHSSA-N 313.397 2.854 0 1 DFAF O=C1c2cc(COc3ccccc3)nn2CCN1c1ccncc1 205306672 UJGHRDRHQVZDMD-UHFFFAOYSA-N 320.352 2.518 0 1 DFAF N#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2C1 1857615416 DOIDLBGKYGDVFZ-MFKMUULPSA-N 324.306 2.724 0 1 DFAF CCn1c(=O)ccc2cnc(Nc3ccc(N(C)C)cc3)nc21 13835415 DCPZNPCJNAXVMT-UHFFFAOYSA-N 309.373 2.621 0 1 DFAF O=C(c1cccnc1Nc1ccc2c(c1)CCC2)N1CCOCC1 1340867 KFFWNXBUOZBGHS-UHFFFAOYSA-N 323.396 2.786 0 3 DFAF CCOC(=O)c1cnn(-c2cccc(F)c2)c1C1CCNCC1 6769812 NMWOMYDHQNQXRL-UHFFFAOYSA-N 317.364 2.655 0 1 DFAF CN1CCN(C[C@@H](c2cccc(F)c2)C2(O)CCCCC2)CC1 34645675 YGOUOBPKDDZCPL-SFHVURJKSA-N 320.452 2.852 0 1 DFAF in-vitro CO[C@@H]1C=C[C@@H]2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5 14929803 PMBXAKHNZRLXJE-CLCXKQKWSA-N 313.397 2.854 0 1 DFAF biogenic CCc1nc(C(=O)NCC(=O)OCCC2CCCCC2)cs1 82072337 HYLKFJAEMRKRFU-UHFFFAOYSA-N 324.446 2.949 0 1 DFAF CC(=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815504 NDSBSBAFZQIDNO-UHLUBPPHSA-N 300.171 2.927 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CCN3CCC[C@H]31)CC2=O 587484412 OVESTPMBGZJSNT-WMZOPIPTSA-N 301.386 2.917 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(Cn1nc(C)cc1C)[C@@H](C2)C3=O 587433544 ZAYPLVRLECHAQR-KBXCAEBGSA-N 312.369 2.715 0 1 DFAF COc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1F 587385793 QFMCBPSKXCPDHV-CQSZACIVSA-N 302.305 2.826 0 1 DFAF Cn1cncc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573990 AARIFTUWHPDCRI-YJBOKZPZSA-N 322.320 2.829 0 1 DFAF N[C@@H](N=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587243505 FFVUJEAKZZGNRE-JJEJIETFSA-N 321.340 2.939 0 1 DFAF CCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O 1772622849 BTXBETBEKXAOJM-OFJPSDSPSA-N 322.445 2.534 0 1 DFAF NC(=O)c1c(F)ccc(OC[C@@H]2CCc3ccccc3O2)c1F 1772657233 IXPAXJHBJOPCMU-NSHDSACASA-N 319.307 2.836 0 1 DFAF COc1ccc(COc2ccccc2C2=NO[C@@H](CO)C2)cc1 13536260 JGLNXBMTQBCOOB-OAHLLOKOSA-N 313.353 2.760 0 1 DFAF Nc1ccc(-c2nc(-c3ccccc3)nc3[nH]nc(N)c23)cc1 169308785 QSNFVUQFLHHLII-UHFFFAOYSA-N 302.341 2.851 0 1 DFAF COc1cc(O)c2c(c1)OC[C@@H](Cc1ccccc1O)C2=O 1857752984 BBXGUMZXOKLOQY-LLVKDONJSA-N 300.310 2.540 0 1 DFAF CC(C)(C)[C@H]1CC[C@H]([C@@]2(O)C(=O)Nc3ccccc32)C(=O)C1 4111749 VNXXYFWGVZJSLC-RRUGBERISA-N 301.386 2.858 0 1 DFAF COC(=O)Nc1nc2cc(C(=O)Nc3ccccc3)ccc2[nH]1 26026161 CTWKTUYSIYONGK-UHFFFAOYSA-N 310.313 2.994 0 1 DFAF CCCOc1cc2c(CN)ncc(C(=O)OCC)c2cc1OC 29329379 LKKWWANZKTXOFH-UHFFFAOYSA-N 318.373 2.668 0 1 DFAF OC1([C@H](CN2CCNCC2)c2ccc(F)cc2)CCCCC1 34442915 IQHHTOSZORUSLE-QGZVFWFLSA-N 306.425 2.510 0 1 DFAF in-vitro O=C(NCCc1c[nH]c2ccccc12)[C@@H]1O[C@H]1c1ccccc1 14677602 KLLUMVTWHHGASS-ZWKOTPCHSA-N 306.365 2.967 0 1 DFAF biogenic O=C1[C@H]2CCCN2[C@@H](c2cccc(F)c2)N1c1nccs1 49669397 LETNNWFVJOZFJG-CHWSQXEVSA-N 303.362 2.792 0 1 DFAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 238739963 HJCHMEIRSLPQPH-HLQCWHFUSA-N 314.429 2.537 0 1 DFAF FC(F)(F)c1nc2ccc(-c3nc4cncnc4[nH]3)cc2[nH]1 587120873 YEMKKAPLTZDNMQ-UHFFFAOYSA-N 304.235 2.915 0 1 DFAF CC1(C)OC(=O)C[C@H]1c1nc2c(Br)ccnc2[nH]1 586906627 OQXKJXHQBXDTEG-LURJTMIESA-N 310.151 2.530 0 1 DFAF COC(=O)[C@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442307 JRWKDXKNSZJDLD-PCJJGOFDSA-N 316.353 2.545 0 1 DFAF Cc1nc(Br)sc1-c1nc2ccnc(O)c2[nH]1 587011222 MLBLLBXYMZMLAN-UHFFFAOYSA-N 311.164 2.858 0 1 DFAF Cc1nn(C(C)C)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962916416 DJFRHGSPKQQHAW-JKSUJKDBSA-N 317.364 2.600 0 1 DFAF Cc1sc2c(c1C)CCN[C@]21[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 963016289 XYXHHJQEAJOSFS-QTZBABERSA-N 311.450 2.663 0 1 DFAF CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1 1772614612 ZHXCEXPJHPAARV-UHFFFAOYSA-N 314.374 2.630 0 1 DFAF CC(=O)Nc1ccc(SC(=O)c2cccc(C=O)n2)cc1 13487718 MXPUOFBJTGJMLL-UHFFFAOYSA-N 300.339 2.785 0 1 DFAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@]2(C)O 13651847 PHOVYKPFKOQEIK-QKDSSNGWSA-N 302.414 2.970 0 1 DFAF C[C@@H](NC(=O)C[C@@H]1Nc2ccccc2NC1=O)c1ccccc1 3057940 BBXMKLXKJDMVCH-WBMJQRKESA-N 309.369 2.687 0 3 DFAF Fc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1 6745208 VNQBFEFQEKDALB-UHFFFAOYSA-N 305.316 2.916 0 1 DFAF CCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccn1 27558738 YQIRTUMMKMHRAP-MLJWKTOOSA-N 303.318 2.954 0 1 DFAF O=C(c1ccc(Cl)s1)C(Cn1ccnc1)Cn1ccnc1 28874481 QFIVSHCWPLUFSP-UHFFFAOYSA-N 320.805 2.994 0 1 DFAF C[S@](=O)(Cc1sc(Cl)nc1C(F)(F)F)=NC#N 103215639 LYPCBOQAEJZUNY-KRWDZBQOSA-N 303.718 2.894 0 1 DFAF Oc1ccc(C[C@H]2CNCCN2CCc2cccc(F)c2)cc1 61711131 JGTFNNPGLIHJGF-SFHVURJKSA-N 314.404 2.590 0 3 DFAF Cc1ccsc1-c1nc(CN2CCN(C)C(=O)[C@@H]2C)c(C)o1 60230314 VTGKMZGDDYYWCC-NSHDSACASA-N 319.430 2.682 0 3 DFAF COc1ccccc1C(=O)N(CCN)c1ccc(Cl)cc1 20235654 ROEBRMAALPRFIC-UHFFFAOYSA-N 304.777 2.954 0 1 DFAF CCC=CCC=CC=C1CCC(=O)N1CCCCNC(=N)N 2356738419 NPIDQHGHFYBWFL-UHFFFAOYSA-N 304.438 2.668 0 1 DFAF CC1(C)C[C@@H](N)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356820131 FIMGMQVVWXBPBW-QXGSTGNESA-N 322.493 2.684 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 61946958 FHVHGYDNLNQVRZ-CPRLOEMASA-N 308.462 2.722 0 3 DFAF COc1cc(O)c2c(c1)C[C@@H]1NCCc3cc4c(c-2c31)OCO4 15122156 PTEWWARRGIJHQK-LBPRGKRZSA-N 311.337 2.539 0 1 DFAF biogenic O=c1cnnc2n1-c1ccc(Oc3cccc(F)c3)cc1CC2 40901464 WHUWJZHDGDYKCS-UHFFFAOYSA-N 309.300 2.658 0 1 DFAF CCCC[C@@H](/C=C/c1ccccc1)S(=O)(=O)N1CCOCC1 230515000 MNODMISJPKKBPF-DVQDXYAYSA-N 323.458 2.921 0 3 DFAF N=C(N)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587034396 FMZUDBWITMVJNB-CYBMUJFWSA-N 312.398 2.765 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2C)N1 587760928 RCGXGXXNJPWDHJ-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF Nc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1N 587016126 GWAJLJHPZSMHGO-LBPRGKRZSA-N 301.375 2.702 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)ccnc1N)O2 587373471 DJUOKSJFFQQZBC-GFCCVEGCSA-N 303.749 2.914 0 1 DFAF CC[C@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1 13491170 JYWJLMJNMHIEOK-LURJTMIESA-N 307.828 2.507 0 1 DFAF Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)no2)cc1 13734234 HLZIBNXMFTXXQS-UHFFFAOYSA-N 315.354 2.725 0 1 DFAF COc1ccc(/C=C(\CCCCP(=O)(O)O)C(=O)O)cc1 1857766020 LEDIFDZZCITBEP-ZRDIBKRKSA-N 314.274 2.511 0 1 DFAF CCCCc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1 28469634 RNBIOWSHQSJOIQ-AWEZNQCLSA-N 324.398 2.873 0 1 DFAF C[C@@]12C[C@](C)(CC1=O)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 100113066 MDBKRUGEHSLJED-UTJXIGIESA-N 317.772 2.835 0 1 DFAF NC(=O)CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21 253118 BIDBOHKVBCSAHN-HNNXBMFYSA-N 312.394 2.742 0 1 DFAF CCSCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 6411546 LRDZADSLBBCDGC-UHFFFAOYSA-N 318.442 2.961 0 1 DFAF Oc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1 59275974 WPJHAIHBCDUZSC-LBPRGKRZSA-N 324.359 2.915 0 1 DFAF C/C1=C\[C@H]2OC(=O)[C@@H](CN3CC[C@@H](O)C3)[C@@H]2CC/C(C)=C/CC1 102209037 ADEOYAGFYMBCAE-VMDSTHODSA-N 319.445 2.677 0 1 DFAF COCC(C)(C)Cc1noc(-c2sc(NC(C)=O)nc2C)n1 103253763 SCPTUEXEENTVEI-UHFFFAOYSA-N 324.406 2.675 0 1 DFAF c1cncc(-c2ncc(-c3cnc(-c4cccnc4)[nH]3)cn2)c1 118728317 YIQLREWYVCOASG-UHFFFAOYSA-N 300.325 2.991 0 1 DFAF CC=C(C)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356399769 GPJALRVYVIPYKC-UHFFFAOYSA-N 300.402 2.679 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=O)[C@@H]2O 2356636243 AKRBLZKRYPEVIK-FHIWRVIUSA-N 304.430 2.850 0 1 DFAF Cn1cc(-c2csc([C@H](O)c3ccc(F)c(F)c3)n2)cn1 61929764 VKRCDDCXLNBIPE-CYBMUJFWSA-N 307.325 2.904 0 3 DFAF COc1c2c(nc3ccccc13)OC(C)(C)[C@H](OC(C)=O)C2 15252852 DWWHRQMMYJRKFF-CQSZACIVSA-N 301.342 2.889 0 1 DFAF biogenic CC[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C(C)C 40974344 XHKSZQPKWNRLCP-QGZVFWFLSA-N 300.406 2.771 0 1 DFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@H]4CC[C@H](O)C[C@]34C)[C@@H]1CCC2=O 238737972 BZUAPRAHWQOIBN-UCPSWNCLSA-N 306.446 2.930 0 1 DFAF O=C1c2ccccc2[C@H](O)C[C@@H]1[C@H]1C[C@@H](O)c2ccccc2C1=O 96086199 KXYYQTOKRSUJFQ-BRSBDYLESA-N 322.360 2.859 0 1 DFAF in-vitro COc1ccc([C@@H](O)c2cc(F)c(F)c(OC)c2F)cc1O 96927051 QXSDDDVKVKLNMU-CQSZACIVSA-N 314.259 2.908 0 1 DFAF OC[C@H]1[C@@H](c2ccccc2)[C@H](CNCC2CCC2)N1CC1CC1 95895766 AUUWENATWORZMB-UFYCRDLUSA-N 314.473 2.615 0 1 DFAF CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1cccc(OC)c1OC 617980139 HPPHPFJLGYOCEB-SEVUAYLXSA-N 322.386 2.510 0 1 DFAF COC(=O)c1cccc2[nH]c(C(=O)Cc3ccccc3OC)nc12 587932202 VOLKATWJZVBEKB-UHFFFAOYSA-N 324.336 2.784 0 1 DFAF COc1cc(C)ccc1OCc1nc2ccc(CCO)cc2[nH]1 587564849 ZLCHSAZUTPNIDP-UHFFFAOYSA-N 312.369 2.994 0 1 DFAF Cc1cc2[nH]c(CNC(=O)[C@@H](C)Oc3ccccc3)nc2c(C)n1 587224889 KZRCHTOYEALNEB-CYBMUJFWSA-N 324.384 2.658 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCc4ccc(N)cc41)[C@@H](C2)C3=O 587432302 JCZVZDFZHOMPBZ-KXBFYZLASA-N 307.349 2.867 0 1 DFAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cnncc2[nH]1 587078963 DRJFMTSCNMEDGG-NSHDSACASA-N 312.764 2.730 0 1 DFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587787737 WHLFVJFAGPPAKO-LSDHHAIUSA-N 322.364 2.999 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4onc(N)c4c1)[C@@H](C2)C3=O 587431774 GGBFJCHQBGFSEL-YVEFUNNKSA-N 322.320 2.907 0 1 DFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cncnc2[nH]1 586915314 CPRMYIQFYZYGDN-PXAZEXFGSA-N 308.341 2.569 0 1 DFAF Cc1ccnc2c1CCN[C@]2(c1cnn(CC(C)C)c1)C(F)F 963072860 OTBNTMIFJYVOPO-KRWDZBQOSA-N 320.387 2.897 0 1 DFAF CCOC(=O)N1CCN(c2ccc3c(C)cc(C)nc3n2)CC1 13222780 AUQSTCJTZDZRNR-UHFFFAOYSA-N 314.389 2.525 0 1 DFAF COc1cc(O)c2c(c1OC)O[C@H](c1ccccc1O)CC2=O 14728122 BTVSNVKVWQGSKK-ZDUSSCGKSA-N 316.309 2.822 0 1 DFAF biogenic,in-vitro CCCc1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2 169335521 QTAYFURMBFYYRZ-UHFFFAOYSA-N 316.792 2.816 0 1 DFAF CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NN 2523355 LZOGXIOLUWVTRZ-UHFFFAOYSA-N 321.427 2.752 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@]2(C)[C@H]3CC(=O)[C@]4(C)C=C[C@]3(CC[C@@H]12)C4 100780457 BSGGRZQAABTTBE-FLSUVNKISA-N 302.414 2.914 0 1 DFAF endogenous,in-man Fc1cc(-c2ccccn2)cc(-n2nnc(-c3ccccn3)n2)c1 28455235 OIKKTQWLFJQNKN-UHFFFAOYSA-N 318.315 2.925 0 1 DFAF N[C@H]1CCCC[C@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 63298160 XPHWIERLJBFPFV-DZGCQCFKSA-N 308.389 2.702 0 1 DFAF CC(C)=CCC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O 29123762 RVXKJZPVVOOYLJ-UHFFFAOYSA-N 312.239 2.751 0 1 DFAF CN[C@@H](c1ccc(OC)cc1)[C@H](NC)c1ccc(OC)cc1 27896664 DGIPOKRRLDGGEE-HDICACEKSA-N 300.402 2.925 0 1 DFAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2cc(F)ccc2C)C1 61905846 VGLISJLXGOOXQH-QGZVFWFLSA-N 306.381 2.513 0 3 DFAF c1ccc2c(NCCN3CCOCC3)nc(-c3ccoc3)nc2c1 33362344 MXLXDMHTXNZALQ-UHFFFAOYSA-N 324.384 2.634 0 1 DFAF COc1cc(CCc2cc(OC)c3c(c2)OCO3)ccc1O 15113686 SKOAFIQJZGCXDT-UHFFFAOYSA-N 302.326 2.923 0 1 DFAF biogenic O=c1ccc2c3c(cc(O)c2o1)[C@@H](c1ccccc1)CNCC3 40943047 HJOMCGIALRTRTI-MRXNPFEDSA-N 307.349 2.776 0 1 DFAF O=C1C=CCCN1C(=O)/C=C/c1cccc(Br)c1 95868016 HVLQZMUFHANFOD-BQYQJAHWSA-N 306.159 2.777 0 1 DFAF O=C(NCc1ccc(F)cc1)n1sc2ccccc2c1=O 96271398 RJKIGMNRBIHJAP-UHFFFAOYSA-N 302.330 2.960 0 1 DFAF CCN(C)C(=O)Oc1cccc2[nH]cc(CCC(=O)OC)c12 95577934 VYEDEGWIJABQRY-UHFFFAOYSA-N 304.346 2.724 0 1 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@H]1C[C@H]2CC[C@H]1C2 254091787 GCEUBBGDHJJDSY-ZIEJDFEHSA-N 316.401 2.959 0 1 DFAF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2S(=O)(=O)Nc1ccccc1 263591478 SUNRZRFCJHTXTD-HEHGZKQESA-N 307.415 2.822 0 3 DFAF CC(=O)Nc1cccc(Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587242224 JTYXHURHJHUUDR-QGZVFWFLSA-N 323.356 2.836 0 1 DFAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(N)c(N)cc2[nH]1 586882497 WCVSPTVDNSVFNA-UHFFFAOYSA-N 322.368 2.656 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](F)C(=O)OCC)CC2=O 587464377 PBZQBZSDDZAVNZ-NVXWUHKLSA-N 324.348 2.970 0 1 DFAF CC1(C)COc2c(-c3nc4ccc(C(N)=O)cc4[nH]3)cccc21 586911736 MBRJSFPVLIQVBT-UHFFFAOYSA-N 307.353 2.999 0 1 DFAF NC(=O)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587034920 JPHDKHVZFDPVHY-ZDUSSCGKSA-N 313.382 2.580 0 1 DFAF C[C@@]1(CCn2cncn2)CC(=O)c2ccc3c(c2O1)CCCC3 587517755 UIHIQXONHVQQSY-GOSISDBHSA-N 311.385 2.971 0 1 DFAF CCOC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599203 WIRYOYZWCRSRTM-GJZGRUSLSA-N 300.310 2.759 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@H](O)C2)N1 587832985 LRULIANNPTUKIJ-PJCOJXEDSA-N 312.182 2.639 0 1 DFAF Nc1ncc(C2CCOCC2)cc1-c1ccc2c(c1)CCNC2=O 1772651646 FJAHLPCWJFTORV-UHFFFAOYSA-N 323.396 2.511 0 1 DFAF CCOC(=O)c1sc2cc(-c3cccnc3)oc(=O)c2c1N 5844584 CNXIOQVBTGOAJF-UHFFFAOYSA-N 316.338 2.675 0 1 DFAF CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1 13580148 DWUSTUPZNLOYSI-CYBMUJFWSA-N 305.403 2.640 0 1 DFAF O=C(c1cc(-c2cc(F)cc(F)c2)co1)N1C[C@@H]2CNC[C@H]2C1 169711203 VQARKUIJPANZHP-STQMWFEESA-N 318.323 2.516 0 1 DFAF O=C(NC1CC1)c1csc([C@H](O)c2cccc(Cl)c2)n1 1857605626 SOIANSKNPRGMDV-GFCCVEGCSA-N 308.790 2.770 0 1 DFAF O=C(O)CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1 1336719 WODBSYVJOBAGNO-UHFFFAOYSA-N 323.776 2.626 0 3 DFAF CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1 6875468 KCDORLUSYZUNPF-CABCVRRESA-N 314.410 2.795 0 1 DFAF Cc1ccc(CCNc2nn3nnnc3c3ccccc23)cc1 20579962 PKHVJKJAEMYCGA-UHFFFAOYSA-N 304.357 2.636 0 1 DFAF O=c1cc(CP(=O)(O)O)c2cc(Cl)c(Cl)cc2[nH]1 26166507 VVYWQOQAUPXDSO-UHFFFAOYSA-N 308.057 2.513 0 1 DFAF C[C@@H]1CC(=O)N1[C@H](C(=O)NCc1ccccc1)c1ccccc1 28523941 QJLVKYMAPHXQMJ-KDOFPFPSSA-N 308.381 2.665 0 1 DFAF CCCNC(=O)c1cc(-n2cc(CCC(C)C)nn2)ccc1O 71316331 OEMRGLADKSZIHI-UHFFFAOYSA-N 316.405 2.701 0 1 DFAF Cc1cncc(-c2c[nH]c3ncnc(N4CCO[C@@H](C)C4)c23)c1 224884945 FXWRFSPVQWGHIR-LBPRGKRZSA-N 309.373 2.553 0 1 DFAF O[C@H](c1ccccn1)[C@]1(c2cc(C(F)(F)F)ccn2)C[C@H](O)C1 653817157 PIBOLMYMGLUITA-DFBGVHRSSA-N 324.302 2.622 0 1 DFAF CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587513182 IPUYIIBUVNSBRM-UHFFFAOYSA-N 313.397 2.912 0 1 DFAF Nc1nc(O)c2nc(/C=C/c3cccc4ccccc34)[nH]c2n1 587967279 GFKUWKDEOLDQAA-CMDGGOBGSA-N 303.325 2.964 0 1 DFAF COc1cc2c3c(c1)O[C@H]([C@H](OC)c1cncs1)[C@@H](C2)C3=O 587451834 KYWOMCAXVTYSRJ-CIISACIHSA-N 317.366 2.655 0 1 DFAF CCc1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587256550 KPYLPYHTHBCRQJ-GFCCVEGCSA-N 303.406 2.727 0 1 DFAF CC(=O)NCn1cc(-c2ccc(-c3cccs3)cc2)c(=O)o1 25513 WDGWTWRDBFHZLJ-UHFFFAOYSA-N 314.366 2.930 0 1 DFAF O=c1[nH]c2ccc(N3CCCC3)nc2nc1Cc1ccc(F)cc1 233318 VQUOVXPLTASUGR-UHFFFAOYSA-N 324.359 2.648 0 1 DFAF CC1CCC(NS(=O)(=O)c2ccc(-n3cccn3)cc2)CC1 6939448 YFGCLEUBUVLZBG-UHFFFAOYSA-N 319.430 2.729 0 1 DFAF CC=C1CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@H]2C(=O)OC 2356624924 UIAQMVWTUPATMZ-ZNZDAUKMSA-N 324.424 2.980 0 1 DFAF Cc1cc(OCC(=O)O)c(C)c2c1CC[C@@H]([C@H](C)C(=O)O)C2 4222650 NNHNPMAUJVYRRM-CMPLNLGQSA-N 306.358 2.592 0 1 DFAF biogenic C[C@@H]1NS(=O)(=O)c2ccc(F)cc2O[C@H]1c1ccccc1 72137704 CYAUPLAYPGVRLG-ZUZCIYMTSA-N 307.346 2.626 0 1 DFAF CC1(C)Oc2c(C=O)cc3c([nH]c4cc(O)ccc43)c2C[C@H]1O 13399213 WTDDDTFFPLONHZ-OAHLLOKOSA-N 311.337 2.914 0 1 DFAF biogenic COc1ccc([C@@](C)(O)c2ncnc3c(OC)cccc23)cc1 1911574912 KXUMJXOMXNBWHU-GOSISDBHSA-N 310.353 2.903 0 1 DFAF Nc1nc(N)c2c(ccc3c2ccn3CCC[C@@H]2CCCNC2)n1 45301392 NSIGRVOOIVPVGE-LBPRGKRZSA-N 324.432 2.529 0 1 DFAF CC1(C)C[C@@H](C(=O)NCCCNCc2ccsc2)C(C)(C)N1 40812835 RZPADZMNLDKMFD-AWEZNQCLSA-N 323.506 2.511 0 1 DFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)O)C3)co2)cc1 82069347 KYAYYIUPOXYUAZ-CYBMUJFWSA-N 314.341 2.587 0 1 DFAF COC(=O)c1cc2cc(NCc3ccccc3OC)cnc2[nH]1 148961209 XHNJVFQIMAESOO-UHFFFAOYSA-N 311.341 2.970 0 1 DFAF C1CCN2C[C@@]34C[C@@H](C[C@@H]5CCCN([C@H]6CCC[C@H]3N6)[C@@H]54)[C@@H]2C1 254224060 MRLGBUWOAFGOBH-MKOCOSAPSA-N 315.505 2.813 0 1 DFAF CCO[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@]12CCCO2 587406992 GSCTZHUNNFTPLH-NJAFHUGGSA-N 317.385 2.639 0 1 DFAF CCCCOC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442097 OGAUIKYOMNBCAZ-FZKQIMNGSA-N 318.369 2.935 0 1 DFAF CCOc1n[nH]c(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1Cl 587065768 YWZXQTNVMPTMPI-UHFFFAOYSA-N 324.699 2.842 0 1 DFAF Cc1cccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961591 KHIRXEZRXJJDMA-MRVPVSSYSA-N 301.375 2.802 0 1 DFAF COC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990869 HARCJVQVANHNRG-UHFFFAOYSA-N 319.316 2.867 0 1 DFAF COc1ccc(Cl)c2c1CCN[C@H]2c1cnc2ccnn2c1 963260453 WSMZNKNJNKXDTJ-INIZCTEOSA-N 314.776 2.626 0 1 DFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCC(=O)O)C1CC1 963642278 YCBLBTQMRSABAM-ZMZPIMSZSA-N 319.401 2.708 0 1 DFAF O=C1NC(=S)n2c1cc1ccc(Nc3ccccc3)cc1c2=O 1772607606 XMRGGVSGDCJHSN-UHFFFAOYSA-N 321.361 2.622 0 1 DFAF COc1cc2nc(-c3ccccc3F)[nH]c(=O)c2cc1OC 5853575 XBRGEODPHAXHBK-UHFFFAOYSA-N 300.289 2.746 0 1 DFAF Cc1ccc(NC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1Cl 13153090 DBAPOUONWZJLLU-XSWLOTCJSA-N 305.761 2.785 0 1 DFAF COc1cccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)[C@H]32)c1 169726048 FKUBDRJBQVSISP-LSDHHAIUSA-N 322.389 2.926 0 1 DFAF O=C(c1cccc(F)c1)c1c[nH]c(C(=O)NCc2ccncc2)c1 1857620664 AJEKSLPBTSQIAF-UHFFFAOYSA-N 323.327 2.710 0 1 DFAF CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccccc1F 755306 XZYWTPWDHDRADV-UHFFFAOYSA-N 312.300 2.702 0 1 DFAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC4(CC4)[C@H]1C[C@@H]23 2356413102 NHDXLNPHEZXBTQ-AGKSTNPPSA-N 322.408 2.665 0 1 DFAF O=S(=O)(c1ccccc1)c1ccccc1-c1n[nH]c(=S)[nH]1 103211959 NECLHUMJXBXGJG-UHFFFAOYSA-N 317.395 2.967 0 1 DFAF COc1ccc(C2=C[C@@H](COC(=O)C(C)(C)C)COC2=O)cc1 64548692 GDIQECLPRXTDLZ-GFCCVEGCSA-N 318.369 2.841 0 1 DFAF COc1ccc(/C=C/C(=O)Nc2nc3ccccc3n2C)cc1O 118464251 XBNRTJJVAJVPCJ-CSKARUKUSA-N 323.352 2.939 0 1 DFAF CC=CC=CC=C[C@@H]1Cc2c(C)c(CO)cc(O)c2C(=O)O1 2356720187 SONKWOUSGMELKH-CQSZACIVSA-N 300.354 2.963 0 1 DFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)C[C@H](O)[C@H]12 61946800 QNVLAVBALZVBJN-RMUPJOAUSA-N 308.462 2.722 0 3 DFAF Cc1ccc([C@]23OCCN2CCn2nc4ccccc4c23)cc1 36389439 KJPRRYLWRCCZJP-LJQANCHMSA-N 305.381 2.892 0 3 DFAF CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C 40865460 LTGCAGJRXIORIR-ZWKOTPCHSA-N 301.361 2.761 0 1 DFAF Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21 49785259 LCCWTRVDSLFZQZ-UHFFFAOYSA-N 318.332 2.625 0 1 DFAF CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1ccns1 49573638 JHZNPXQNXMABTG-AWEZNQCLSA-N 323.381 2.973 0 1 DFAF CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C[C@@H]4COC(=O)N4)cc32)C1 254124556 JLDUTSKKXXJGGG-MGPQQGTHSA-N 313.401 2.626 0 1 DFAF C[C@]1(c2ccc(O)nn2)CC(=O)c2ccc3c(c2O1)CCCC3 587521865 BXWFOGUTVGLSEE-GOSISDBHSA-N 310.353 2.942 0 1 DFAF C[C@H](F)[C@H](N)c1nc2c(Br)cnc(Cl)c2[nH]1 587125076 QMXBYVNQUSYPSM-UCORVYFPSA-N 307.554 2.732 0 1 DFAF CCOc1n[nH]c(-c2nc3cccc(C(=O)OC)c3[nH]2)c1Cl 587065402 PLMFJGORWZPBTM-UHFFFAOYSA-N 320.736 2.792 0 1 DFAF N[C@@H]1CC[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)C1 587246435 JTNRNICQEFEKHX-POYBYMJQSA-N 324.178 2.618 0 1 DFAF Cc1cc2c(cc1O)[C@H](c1ccc3[nH]ccc3c1)N[C@H](C(=O)O)C2 963493806 XECWBZIFHNMPMG-WMZOPIPTSA-N 322.364 2.870 0 1 DFAF COc1cncc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963604942 GAXCCKSSLHEHBZ-ZMZPIMSZSA-N 314.385 2.731 0 1 DFAF CCOC(=O)C(=O)C[C@]1(C2CC2)NCCc2c1sc(C)c2C 963007828 IHKKSBLDRLMGBZ-QGZVFWFLSA-N 321.442 2.638 0 1 DFAF O=c1[nH]c2ccc(C3=NN=C(Nc4ccccc4)SC3)cc2[nH]1 11116894 SVKCRZYCIKGZBP-UHFFFAOYSA-N 323.381 2.775 0 1 DFAF COc1ccc(-c2coc3c(OC)c(O)cc(O)c3c2=O)cc1 14759277 OABIUNRFCBFKTL-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic,in-vitro CN1CCN(c2ncncc2-c2ccccc2C(F)(F)F)CC1 4267079 XGYDYVPWRQWDQE-UHFFFAOYSA-N 322.334 2.914 0 1 DFAF COC(=Cc1ccc(O)cc1)C(=O)NC=Cc1ccc(O)cc1 2356447285 ZEMJXZVZGDTQEK-UHFFFAOYSA-N 311.337 2.872 0 1 DFAF CC(=O)Nc1cccc(-n2cnc3c(Cl)nc(C)nc32)c1 73198146 PLULYPJGVRXEAV-UHFFFAOYSA-N 301.737 2.736 0 1 DFAF COc1ccc(CN(C)Cc2ccnc([C@H]3CCCO3)n2)cc1 299851059 VYGNUZUQFPZLTC-QGZVFWFLSA-N 313.401 2.969 0 1 DFAF O=c1ccc(OCCCN2CCCCC2)nn1C1CCCC1 653883169 UWGOQYBWZJUJNW-UHFFFAOYSA-N 305.422 2.613 0 1 DFAF Nc1cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2cc1N 587167884 ZCYPFVYIPOQYLK-WAYWQWQTSA-N 311.320 2.518 0 1 DFAF CC(C)c1cc(-c2ccc3c(O)nc(O)nc3n2)c(O)cc1O 587561281 PDDGGKYKADYDOY-UHFFFAOYSA-N 313.313 2.638 0 1 DFAF Cn1ncc2c(-n3nc4cc3Oc3ccc(F)cc3-4)ncnc21 587874710 ASYYVZQMHPKCFU-UHFFFAOYSA-N 308.276 2.461 0 1 DFAF CCOC(=O)CC(=O)n1nc(-c2cccc(F)c2)cc1OCC 587870494 KYCCWDQUDZEOKI-UHFFFAOYSA-N 320.320 2.681 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4ncccc4C1)[C@@H](C2)C3=O 587434904 AHPUSEUWXLHBPK-IFXJQAMLSA-N 307.349 2.765 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586883302 AROFQONDGIMHGM-DXCMXYRUSA-N 310.357 2.925 0 1 DFAF CC(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586925433 ZOVIKKNEYBHRBV-UHFFFAOYSA-N 306.387 2.623 0 1 DFAF COc1ccc2c(=O)cc([C@@H](O)Cc3ccc(O)cc3)oc2c1 1772658173 XEQJEYGUNAQTEL-INIZCTEOSA-N 312.321 2.783 0 1 DFAF CCCn1c(=O)c2[nH]c(C(C)(C)CCC)nc2n(CCC)c1=O 12405330 UJPRUQPVDDHLLP-UHFFFAOYSA-N 320.437 2.784 0 1 DFAF Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1 14974318 KMUVSVLIGVBDRC-UHFFFAOYSA-N 323.183 2.970 0 1 DFAF COc1cc(N2C(=O)[C@@H]3CCCC[C@H]3[C@@H]2O)c(F)cc1Cl 169305729 GTLKSCUQLBJPJS-NUPCCRGMSA-N 313.756 2.959 0 1 DFAF Cc1nc2ccccc2c(=O)n1-c1cccc(C(=O)NC2CC2)c1 1857588559 NZHBQADUGBTKLV-UHFFFAOYSA-N 319.364 2.586 0 1 DFAF COc1cc(O)c(C2=NCCNC(c3ccccc3)=C2)c(OC)c1 1857759275 WCIJPDRNEHKLLT-UHFFFAOYSA-N 324.380 2.843 0 1 DFAF C[C@H]1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1 13561259 POOPGRHMUPMLQW-BBRMVZONSA-N 323.868 2.548 0 1 DFAF Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc(O)cc(O)c1)O2 14761148 UJGWWLIHIJYSGZ-CYBMUJFWSA-N 302.282 2.524 0 1 DFAF biogenic,in-vitro CCC[C@H](C)OC(=O)N1CCC[C@](O)(c2ccccc2)C1=O 26170619 LBICOVJKZOJWMI-GUYCJALGSA-N 305.374 2.822 0 1 DFAF CC(=O)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 29059024 JVSGADCMMMONHD-UHFFFAOYSA-N 320.308 2.511 0 1 DFAF COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1 45302965 KRJOUGBAJCNBKK-UHFFFAOYSA-N 319.368 2.806 0 1 DFAF C[C@@H]1[C@@H]2[C@@H](O)C[C@]34C=C[C@](C)(CC[C@@H]3[C@@]23CC[C@]1(O)OC3)C4 95909356 GQIQHIKIDCFTCU-HKQJUHHRSA-N 304.430 2.865 0 1 DFAF biogenic,in-vitro NCC(=O)N1c2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 96903313 JHHVIEWVEFESTL-KRWDZBQOSA-N 318.380 2.666 0 1 DFAF CCCCNC(=O)CCSc1nnc(-c2cccnc2)o1 103205931 GVCKJILUXRXMHB-UHFFFAOYSA-N 306.391 2.530 0 1 DFAF COc1ccc2c(c1)[C@@H](/C=C\c1ccccc1)[C@@H]([C@@H](O)CO)O2 169356298 UESHQFMAZLOOKG-USPMEACGSA-N 312.365 2.606 0 1 DFAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc4cn(C)nc4c3)c12 206715711 JZBNSVYZSWNJRA-UHFFFAOYSA-N 321.340 2.688 0 1 DFAF O=C(O)Cc1ccccc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1 584904958 YSSZUZAPGNXUSY-UHFFFAOYSA-N 321.336 2.956 0 1 DFAF in-vitro O=C(O)C[C@@H](O)Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586887831 GPACRCPZZWVIRW-LURJTMIESA-N 322.670 2.613 0 1 DFAF CC[C@H](Oc1ccccc1Cl)c1nc2c[nH]c(=N)[nH]c-2n1 587062852 XFLBBVDCNAWZRL-JTQLQIEISA-N 303.753 2.901 0 1 DFAF COC(=O)c1cccc2nc(C(F)(F)c3ccccn3)[nH]c12 587090797 XVXDDSCDVOCNKE-UHFFFAOYSA-N 303.268 2.885 0 1 DFAF C[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)N(C)C 587192451 UEGXICFDBLNKSL-ZETCQYMHSA-N 300.175 2.957 0 1 DFAF CCc1ccccc1NC(=O)c1nc2cnc(C(=O)OC)cc2[nH]1 587241203 QOIASUTVEQOXOV-UHFFFAOYSA-N 324.340 2.559 0 1 DFAF COc1cc2c3c(c1)O[C@@]1(CCc4cccc(N)c41)[C@@H](C2)C3=O 587434323 SRZWZFADSTWMSZ-DJJJIMSYSA-N 307.349 2.867 0 1 DFAF CCn1ccc([C@H]2NCCc3cc4cccc(OC)c4nc32)n1 963050350 XZWSTWJIYWOMHD-GOSISDBHSA-N 308.385 2.695 0 1 DFAF COc1cccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12 1772630910 BJTBFGMTCQAKKH-UHFFFAOYSA-N 314.385 2.819 0 1 DFAF Cc1ccccc1C1=NO[C@H]2CN(C(=O)c3ccsc3)C[C@H]12 74377590 JSEUTQKGWLXZHH-GJZGRUSLSA-N 312.394 2.932 0 3 DFAF C[C@@]1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccco1 427048 ZOPANSGGVUUFAY-SFHVURJKSA-N 318.417 3.000 0 1 DFAF C[C@@]1(O)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 100775058 NICDFCNOCPZHTJ-XZEHMKQSSA-N 308.462 2.867 0 1 DFAF endogenous,in-man COc1ccc([C@H](CN2CCOCC2)C2(O)CCCCC2)cc1 26733987 ITBUJYMQUWPXTP-SFHVURJKSA-N 319.445 2.806 0 1 DFAF COc1ccc(Nc2c(N[C@@H](C)C(C)(C)C)c(=O)c2=O)cc1 100767909 LKAOCIMWGWEBHS-JTQLQIEISA-N 302.374 2.881 0 1 DFAF C/C1=C\[C@H]2OC(=O)[C@@H](CN3CC[C@H](O)C3)[C@@H]2CC/C(C)=C/CC1 102209033 ADEOYAGFYMBCAE-GFLWQWMVSA-N 319.445 2.677 0 1 DFAF CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O 28257421 GXLRFNYVOBFUES-AWEZNQCLSA-N 320.433 2.567 0 1 DFAF OC[C@@H](CC=Cc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 2356538531 HPWAVLBKHKUIQJ-QAPCUYQASA-N 300.354 2.843 0 1 DFAF Cc1ccc([C@@H](C(=O)NC2CCCCC2)N2CCOCC2)cc1 20108396 XTCVQJOASZBBSX-SFHVURJKSA-N 316.445 2.817 0 3 DFAF CC(C)=CCOc1cc(O)c2c3c(c(O)cc(O)c13)OC2=O 2356720353 XZOGGTSRNLDBAF-UHFFFAOYSA-N 302.282 2.834 0 1 DFAF Cc1ccccc1C(=O)N1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1 74378535 TVJAHCSBZANSAX-IAGOWNOFSA-N 306.365 2.870 0 3 DFAF COc1cc(O)cc2c1C(=O)O[C@H](C)CC[C@@H](O)CCCC2 85995859 DGMDZTUKWDQSTB-YPMHNXCESA-N 308.374 2.814 0 1 DFAF CC[C@H]1CN2CC[C@@]34C[C@@H]2[C@@H]1C(C(=O)OC)=C3Nc1ccccc14 238750075 NCXOMHRGWONSOH-WJBZZZKMSA-N 324.424 2.911 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)nc(C)n1)[C@@H](C2)C3=O 587423393 XTCXCDJCSLMGJG-QFYYESIMSA-N 316.744 2.936 0 1 DFAF C[C@]1(c2cn[nH]c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591173 BKDOTOUUOFJTFX-MAUKXSAKSA-N 322.320 2.992 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CCOC1=O)CC2=O 587486636 MCUYWAUJOUQKEK-SJCJKPOMSA-N 304.342 2.632 0 1 DFAF COC(=O)c1ccc2[nH]c(-c3ccc(Br)o3)nc2n1 587006369 HRYPDIPCPWPBSM-UHFFFAOYSA-N 322.118 2.767 0 1 DFAF CC(C)[C@@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21 587827705 PXMTVZNYBGZCJG-YMTOWFKASA-N 316.214 2.966 0 1 DFAF CCCc1sc(N)nc1-c1nc2ccc(C(=O)OC)cc2[nH]1 587013157 IVEHDHKGISDRSX-UHFFFAOYSA-N 316.386 3.008 0 1 DFAF Nc1cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2cn1 586981923 GDGCAWDWSUXPGS-UHFFFAOYSA-N 317.146 2.782 0 1 DFAF C[C@@H](c1ccccc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1 148192554 LWJWOABVATUQOC-NSHDSACASA-N 309.325 2.823 0 1 DFAF Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1 5974961 ASMUCKGLVFZVRS-UHFFFAOYSA-N 316.368 2.523 0 1 DFAF O=C(O)CCCCCCC[C@H](O)[C@H](O)CCCCCC(=O)O 13327167 DVIKJRSTGGXNJP-UONOGXRCSA-N 318.410 2.559 0 1 DFAF biogenic COc1cc2ncc(N[C@@H]3CC[C@H](O)[C@@H](C)C3)nc2cc1OC 13538857 ZIKJGFZRXYVGMK-WDMOLILDSA-N 317.389 2.608 0 1 DFAF COc1cccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1 167485739 PBWMGRSFRHTTAQ-UHFFFAOYSA-N 322.324 2.925 0 1 DFAF CC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1 1857559729 DIMBDAIMEVNUKE-ZSOIEALJSA-N 318.396 2.967 0 1 DFAF Cc1cc(O[C@H]2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1 1857600665 CQNWIUPMNQDIPY-NSHDSACASA-N 319.386 2.575 0 1 DFAF CC(=O)N[C@@H](C)c1onc(-c2ccc(Cl)cc2)c1C(=O)O 2356301956 IUUHAQCOXGCMGY-ZETCQYMHSA-N 308.721 2.890 0 1 DFAF Nc1ccc(Br)c[n+]1Cc1cccc2cccnc12 3169524 NOFVGAJVACFJFH-UHFFFAOYSA-O 315.194 2.915 0 3 DFAF CCCCCOC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12 27767180 MUFSZUOCNXFNOQ-CQSZACIVSA-N 304.390 2.952 0 1 DFAF C[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2 102079556 CQUQLNPTLBKCDF-DRZSPHRISA-N 309.793 2.934 0 1 DFAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccoc1 117586375 URICDMZXSPDKPD-UHFFFAOYSA-N 315.373 2.791 0 1 DFAF C[C@@H](O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 29328779 XVOAVQQFEBUIBF-JLZZUVOBSA-N 305.418 2.799 0 1 DFAF CCOC(=O)C1=CC[C@H]2C(=O)c3cc(F)c(Cl)cc3O[C@H]12 84670596 ZPJAPSPQRFEUSG-WJWGPLDTSA-N 310.708 2.932 0 1 DFAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OC)cc1 617957322 GURYGJPKPDMVFV-NXXVSJRMSA-N 306.387 2.891 0 1 DFAF CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc2c(c1)OCO2 617980971 WXPNNLVDZPUYMB-REQDGWNSSA-N 320.370 2.612 0 1 DFAF c1ccc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@H]3C2)cc1 299842382 OFWUCLJYNJLBEK-QUCCMNQESA-N 323.440 2.809 0 1 DFAF Cc1ccnc2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc12 587033894 CEAZRPNNNPZKOK-UHFFFAOYSA-N 312.398 2.747 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4C[C@H]1CCC4=O)[C@@H](C2)C3=O 587447337 QHQYJKJVDVCULH-XMBOCPKFSA-N 312.365 2.961 0 1 DFAF COc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1C 586924124 IDAJQSWDHPLPPU-UHFFFAOYSA-N 308.403 2.737 0 1 DFAF Oc1ncnc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12 587949881 DXDMPIMGKYBEAH-UHFFFAOYSA-N 300.362 2.544 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)N(C)C)CC2=O 587467607 FMHVJONXEGMCNJ-KRWDZBQOSA-N 305.374 2.547 0 1 DFAF CCOc1n[nH]c(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1Cl 587065412 PPWSWJZRKMETAK-LLVKDONJSA-N 320.740 2.729 0 1 DFAF COc1cc(N[C@H](C)CCCN)c2nc(N(C)C)ccc2c1 169319988 AKROEEQRNNDGCE-GFCCVEGCSA-N 302.422 2.849 0 1 DFAF C/C1=C/[C@H]2OC(=O)[C@@H](CN3CC[C@@H](O)C3)[C@@H]2CC/C(C)=C\CC1 169360290 ADEOYAGFYMBCAE-SJEPTYEBSA-N 319.445 2.677 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccnc1 276990 MOCMWIAGWHXGLI-YEQVNJDRSA-N 302.330 2.503 0 1 DFAF CCc1c(OC)nc2nc(-c3noc(C)n3)c(Cl)n2c1C 13822385 HWGXUZSFKKLJEC-UHFFFAOYSA-N 307.741 2.621 0 1 DFAF O=C(C1=CCCCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26163313 YLBKZISOELSSOM-SFHVURJKSA-N 324.424 2.845 0 1 DFAF COc1ccc(C2(N(C)C)CCC3(CC2)OCCO3)cc1OC 27430115 NCDGELGOAMAQKJ-UHFFFAOYSA-N 321.417 2.778 0 1 DFAF Cc1nn(C)c2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 28090807 VUBIUFHZWSMJIC-UHFFFAOYSA-N 308.263 2.651 0 1 DFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](N)C=C1C[C@@H](O)CC[C@@]13C 28650940 LBZLLKQCVWCJKO-GCNMQWDSSA-N 303.446 2.816 0 1 DFAF O[C@@H](CNCCc1ccccc1)COc1cccc2[nH]ccc12 29314049 MDPRLCKPDFRPJV-INIZCTEOSA-N 310.397 2.740 0 1 DFAF in-vivo CN(C(N)=O)C1CN(C2c3ccccc3CCc3ccccc32)C1 33858161 JJFGDLLQBALENK-UHFFFAOYSA-N 321.424 2.569 0 1 DFAF N#Cc1ccc(N2C(=O)CC[C@@H]2[C@@H](O)C(F)(F)F)cc1Cl 115765649 GIPXIANWYFSQAU-ZYHUDNBSSA-N 318.682 2.630 0 1 DFAF C[C@@]1(c2cc(NCc3ccco3)ccc2F)COCC(N)=N1 145345244 JLUMEQSFNWWCPP-INIZCTEOSA-N 303.337 2.633 0 1 DFAF CN(c1ccc(C(=O)O)cc1)c1nc(=O)c2cccnc2s1 147847692 SQQOMFLMKGLTCS-UHFFFAOYSA-N 313.338 2.518 0 1 DFAF CCOc1ccc(Cl)c2c1CC[C@H](CN1CCOCC1)C2=O 169319290 FZWUVKBFNSFRTQ-GFCCVEGCSA-N 323.820 2.816 0 1 DFAF Cc1cnn2c1[nH][n+](=O)c1ccc(OCc3ccccc3)cc12 377845081 XSTDWXIAKXFHOZ-UHFFFAOYSA-N 307.333 2.618 0 1 DFAF OCc1ccc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc1 586895555 MKICWJCCTBXOJI-UHFFFAOYSA-N 323.396 2.554 0 1 DFAF CCOC(=O)c1ccc2nc(C(C)(C)SCC(=O)O)[nH]c2c1 586959008 KHAMFGMAQXTQMW-UHFFFAOYSA-N 322.386 2.793 0 1 DFAF N[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586988102 YZOKCPDYAIJMRA-JTQLQIEISA-N 316.360 2.968 0 1 DFAF C[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)c1ccccc1C(F)(F)F 587097411 HCWYEKWLPPUDOH-SSDOTTSWSA-N 307.279 2.888 0 1 DFAF FC(F)(F)c1nc2ccc(-c3nc4cnncc4[nH]3)cc2[nH]1 587120487 LBNOADKIZLIKHD-UHFFFAOYSA-N 304.235 2.915 0 1 DFAF Cc1cc(C)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1 587142430 ZYDLKOZKEAPPNQ-UHFFFAOYSA-N 319.361 2.633 0 1 DFAF N[C@@H](c1nc2cccc(I)c2[nH]1)C1CC1 587255764 QGXDVTABNJOCJJ-SECBINFHSA-N 313.142 2.577 0 1 DFAF COCC(=O)Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587563172 NYAQLYSHOXYMHF-UHFFFAOYSA-N 306.671 2.993 0 1 DFAF COCC(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587563526 SKKBUXSNFYJNON-UHFFFAOYSA-N 308.337 2.552 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)cn2)N1 587752370 CISAFQJNIZCBSG-CLAHSXSESA-N 324.197 2.945 0 1 DFAF CCOC(=O)Cc1ccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2c1 587963859 UUALVYIJSXRNHX-AAEUAGOBSA-N 314.385 2.826 0 1 DFAF CCOC(=O)[C@@H]1[C@H]2C[C@]3(C[C@H]21)NCCc1c3sc(C)c1C 963032720 VDIMPVDFQSTOAV-XXTUFTOESA-N 305.443 2.925 0 1 DFAF Cc1[nH]nc2c1[C@H](c1ccc(F)c(F)c1)c1c(n[nH]c1N)O2 1772651508 VJIRTJXCKSBRDG-JTQLQIEISA-N 303.272 2.588 0 1 DFAF COc1cc2c3c(c1)oc1c(C(C)=O)cc(O)c(c13)O[C@H]2O 2356550805 LDYUGSMSWWYPGX-MRXNPFEDSA-N 300.266 2.886 0 1 DFAF COc1cccc(NC(=O)[C@]2(C)CCCN2C(=O)C(C)C)c1 61927619 IRVPIGCSEZJKLO-KRWDZBQOSA-N 304.390 2.671 0 3 DFAF O=C1CCc2cc(-n3cnnc3)ccc2N1Cc1ccc(F)cc1 103244184 DYRIBUGIJVKAQM-UHFFFAOYSA-N 322.343 2.886 0 1 DFAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C=CCC2=O)cc1 103521245 MCVNUKURBWEELF-CYBMUJFWSA-N 320.414 2.500 0 1 DFAF in-vitro C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NCc1ccccn1 2356303448 VHLXTBATKMRSJB-GFCCVEGCSA-N 323.352 2.720 0 1 DFAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C 2356755723 MJJVORBCNQQRMU-CAOSSQGBSA-N 321.417 2.609 0 1 DFAF CCOC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2)CC1 61930460 DRMRUVSXDLVFGP-SIFUEBAJSA-N 301.386 2.892 0 3 DFAF COCCNc1nc2nc(N)nc(-c3ccc(F)cc3)c2s1 66262097 OSVXCOJOOIPQLK-UHFFFAOYSA-N 319.365 2.533 0 1 DFAF COc1ccc2c(c1)[C@](C)(O)C1=NCCc3cc4c(c-2c31)OCO4 15265657 BDRSEFMGQQQJAL-IBGZPJMESA-N 323.348 2.657 0 1 DFAF biogenic Cc1ccc(-c2cc(N3CCC[C@H]3CO)n3nccc3n2)cc1 45367549 CWYFDEYDWUQPLK-HNNXBMFYSA-N 308.385 2.666 0 1 DFAF CN1CCN(c2ccc(-c3ccc4[nH]nc(N)c4c3)cc2)CC1 40934848 KRHPSHLHIMPROB-UHFFFAOYSA-N 307.401 2.564 0 1 DFAF O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2ncccc2c1 40565686 DBSYPJWIPASPFS-SFHVURJKSA-N 309.369 2.656 0 1 DFAF COc1ccc(C2CCC3(CCC(=O)N3CCO)CC2)cc1 96019337 PYBUVROCQGNHRR-UHFFFAOYSA-N 303.402 2.706 0 3 DFAF COc1cc2c3c(c1)O[C@]1(CCCc4n[nH]c(C)c41)[C@@H](C2)C3=O 587437886 AXLLDQLKZDCCJR-KPZWWZAWSA-N 310.353 2.706 0 1 DFAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cnc1OC 587394033 PTEWEEYAIQDZDU-AWEZNQCLSA-N 314.341 2.696 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(N)c1)[C@@H](C2)C3=O 587433265 POBGXNWNZVBFIR-KPZWWZAWSA-N 311.337 2.775 0 1 DFAF O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1 14945996 ZFJLHOJPSZZLSS-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1 150010389 SPIXQSNBAKOSOQ-MRXNPFEDSA-N 314.364 2.898 0 1 DFAF COc1ccc2c(c1Cl)C[C@@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857654673 AQIQQLIDJCGOLY-MRVPVSSYSA-N 319.744 2.993 0 1 DFAF CCCNC(=O)NC[C@H]1CCc2ccc3ccc(OC)nc3c21 1857764544 DCMXVAZTUHQTTP-CQSZACIVSA-N 313.401 2.982 0 1 DFAF COc1cc(C2CNC(=O)NC2)ccc1O[C@H]1C[C@H]2CC[C@H]1C2 100525875 IYJCKDCHALDPHI-RBOXIYTFSA-N 316.401 2.659 0 1 DFAF in-man O=C(c1ccc(Cl)cc1)C(Cn1ccnc1)Cn1ccnc1 28874382 MQAOIZMAIICWLA-UHFFFAOYSA-N 314.776 2.932 0 1 DFAF CN(C)CCCc1n[nH]c(N)c1-c1nc2ccccc2s1 114400322 YAKLOITYNIDHIP-UHFFFAOYSA-N 301.419 2.763 0 1 DFAF CNC(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc[nH]1 28653564 CJTHMEMTOLJQLE-HNNXBMFYSA-N 314.414 2.679 0 1 DFAF COc1ccc([C@@](C)(O)c2ncnc3ccc(OC)cc23)cc1 1911579492 GRWZADMOQHCOGR-GOSISDBHSA-N 310.353 2.903 0 1 DFAF C[C@@H]1OC[C@@H]2[C@@H](Cc3nccc4c5ccccc5n2c34)[C@@H]1CO 14718031 GOBNRIRBGBIAHL-NVJLRMAKSA-N 308.381 2.930 0 1 DFAF biogenic CC(C)(C)CC(=O)Nc1nc2cccc(Br)n2n1 74387885 FZMSDEZRQISVGG-UHFFFAOYSA-N 311.183 2.867 0 3 DFAF COc1cc2c(cc1O)CN1CCC3=CC[C@@H](OC)C[C@@]31C2 14929271 NSHUSMDHCCJJBM-QAPCUYQASA-N 301.386 2.637 0 1 DFAF biogenic COc1ccc(Oc2ccc3c(c2)CCc2nncc(=O)n2-3)cc1 40899840 TYEBOWSISGRHGK-UHFFFAOYSA-N 321.336 2.527 0 1 DFAF O=C1O[C@H]2CCC[C@H]2N1c1ccc(C#Cc2cccnc2)cn1 143963409 HAEBUCVVJXTEGX-CVEARBPZSA-N 305.337 2.754 0 1 DFAF Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@@H](O)[C@H]2C 238783730 YFEJXLBNQRNBGS-KMNYPPFZSA-N 302.326 2.710 0 1 DFAF N=c1[nH]c2nc([C@H]3C[C@]34CCc3ccccc34)nc-2c(Cl)[nH]1 586887956 VPUFMDHXKWLVJK-HWPZZCPQSA-N 311.776 2.742 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@@H]3CCCC[C@@H]31)O2 587402267 WPLJTEHMPGZDNU-JOQOYGCGSA-N 300.402 2.833 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cncc(Cl)c2[nH]1 586961710 LGTRDXDOKPQZGR-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF COC(=O)[C@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442305 JRWKDXKNSZJDLD-CRPGXEFLSA-N 316.353 2.545 0 1 DFAF Cc1ccc(OCc2nc3nc(Br)c[nH]c-3n2)cc1 587565927 XEXGFBNGGMCHTC-UHFFFAOYSA-N 319.162 2.954 0 1 DFAF COc1ccc2c(c1N)[C@]1(CC2)CC(=O)c2cc(C)cc(N)c2O1 587389496 KWQYSXKVIRVTFQ-IBGZPJMESA-N 324.380 2.975 0 1 DFAF Cc1ccc2[nH]c3c(c2c1)Cc1nc2nc(O)nc(O)c2cc1C3 587555634 QUCTYRMUQXQTSV-UHFFFAOYSA-N 318.336 2.721 0 1 DFAF Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)c2ccccc2n1 587253139 AONSFNNYCSUANN-UHFFFAOYSA-N 304.309 3.059 0 1 DFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc3cn[nH]c3cc2[nH]1 587091693 HUKASSQZULAJAJ-LURJTMIESA-N 311.267 2.569 0 1 DFAF CCN1CCC([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587441644 GRFGJVDDJUXQGB-KDOFPFPSSA-N 301.386 2.543 0 1 DFAF CC(=O)C[C@@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 957820235 NPASWONFMPAYQY-RDJZCZTQSA-N 324.332 2.873 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)c3ccc(CN)cc3)ccc12 1772576161 QSUVLULSCQTRFU-UHFFFAOYSA-N 308.337 2.812 0 1 DFAF CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(F)cc1 15933982 OOBNRRSOJBSNBX-HNNXBMFYSA-N 315.410 2.547 0 3 DFAF NCc1cc(Nc2cccc(C(=O)Nc3ccccc3)c2)ncn1 1857604719 BFYIRFLHXLLCSV-UHFFFAOYSA-N 319.368 2.931 0 1 DFAF CCOC(=O)CCc1c(C)c2c(OC)cc(OC)cc2oc1=O 1616944 WSOMLBXFEKQJIU-UHFFFAOYSA-N 320.341 2.614 0 1 DFAF CC(C)[C@](O)(C(=O)OCC1=CC2CCN1CC2)c1ccccc1 3593329 AUNUFXTZBUMSED-LJQANCHMSA-N 315.413 2.683 0 1 DFAF CC(=O)O[C@@H]1C(c2ccccc2)=NN(C(C)=O)[C@@H]1c1ccccc1 4927822 NEOSMFKVIYGOPE-RTBURBONSA-N 322.364 2.926 0 1 DFAF O=C(NCc1ccco1)c1nnc(Cc2ccc(Cl)cc2)o1 4928521 RSHVUODEMYXPHT-UHFFFAOYSA-N 317.732 2.837 0 3 DFAF CC(C)(C)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1 6809503 IAILNENDGXBAOK-CABCVRRESA-N 310.463 2.664 0 1 DFAF Cn1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)cc1=O 28821874 FLIDDGXWDFUXDF-UHFFFAOYSA-N 312.156 2.535 0 1 DFAF O=C1[C@H]([C@H](O)c2ccc(O)cc2)CCCN1Cc1ccccc1 103282549 OPASFTVNCUXXQU-ZWKOTPCHSA-N 311.381 2.864 0 1 DFAF COc1cc2c(cc1[C@@H]1COc3cc(O)ccc3C1)OCO2 6017898 PYIXHKGTJKCVBJ-NSHDSACASA-N 300.310 2.848 0 1 DFAF biogenic NC(=O)c1cccc2cn(-c3ccc(CN4CCCC4)cc3)nc12 49784132 JBNCIIQHUOMGMC-UHFFFAOYSA-N 320.396 2.720 0 1 DFAF O[C@@]12COc3cc4occc4cc3[C@@H]1Oc1cc3c(cc12)OCO3 14612773 QVTNCCTYKIEOIS-ZWKOTPCHSA-N 324.288 2.875 0 1 DFAF biogenic CC1(C)C(=O)[C@@H](O)[C@@]2(C)[C@H]3CC(=O)[C@]4(C)C=C[C@@]3(CC[C@@H]12)C4 85883687 BSGGRZQAABTTBE-LZAOGXTPSA-N 302.414 2.914 0 1 DFAF in-man Cc1cc(-c2ccccc2Cl)nn(CCCC(=O)O)c1=N 377453225 SOQWWKUFOQKTHU-UHFFFAOYSA-N 305.765 2.856 0 1 DFAF CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccc(Cl)cc1 473154567 IPEJAFUVRYMJOQ-CKUKBARFSA-N 324.808 2.994 0 1 DFAF CCOC(=O)[C@@]1(C)[C@H](c2ccc(Cl)cc2)N(C)C(=O)N[C@@H]1C 473154566 IPEJAFUVRYMJOQ-AKWBHNSASA-N 324.808 2.994 0 1 DFAF O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1 653886000 RZJWWNGMYMUPLH-XUVXKRRUSA-N 314.473 2.886 0 1 DFAF CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1cccs1)C(=O)N2 653767965 MMNRMYDQOIPVRR-WQLSENKSSA-N 320.395 2.612 0 1 DFAF Oc1nc(O)c2ccc(-c3sccc3Br)nc2n1 587562441 AIWRQGHLBZCDTG-UHFFFAOYSA-N 324.159 2.927 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1[nH]nc3ncccc13)O2 587396858 QIMWEDIYEVJGFS-QGZVFWFLSA-N 308.341 2.729 0 1 DFAF CC(=O)NCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988874 RWLMCSIRJPSOIE-UHFFFAOYSA-N 318.332 2.788 0 1 DFAF COC(=O)c1ccc2nc(-c3cc(OC)cc(C)c3N)[nH]c2c1 587249593 OXXLEHBRCFCGRO-UHFFFAOYSA-N 311.341 2.916 0 1 DFAF COC(=O)c1cccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586903434 OVFDFTITIFBYLZ-HIFRSBDPSA-N 308.337 2.919 0 1 DFAF COC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437939 BQPGEXNWRBLNLX-BEFAXECRSA-N 310.349 2.985 0 1 DFAF CCOC(=O)[C@H]1CCCCN1Cc1ccc(OC)c(C)c1OC 236901 YMXZZOJWIUZDAF-OAHLLOKOSA-N 321.417 2.930 0 1 DFAF CCCCNc1ncc(-c2ccccn2)c(N[C@H]2C[C@H](O)C2)n1 103241401 ZUKWHYJJSUVIEH-BETUJISGSA-N 313.405 2.686 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@H]2CC[C@@H]1N(C)C2 29555307 FHXPPFXANSSYNK-DVJZZOLTSA-N 324.808 2.570 0 1 DFAF CCCNc1nnc(Cn2c(=O)oc3ccc(C)cc32)s1 28868894 CUEWSLXNZDGUPL-UHFFFAOYSA-N 304.375 2.625 0 1 DFAF COc1ccc2ncn(-c3cccc(NC4CCNCC4)n3)c2c1 29045098 QEEBFERQEPJEST-UHFFFAOYSA-N 323.400 2.593 0 1 DFAF OCCc1ccccc1OCCCc1cc2c(cc1O)CCO2 25975591 NRMYNNGYSFZZOD-UHFFFAOYSA-N 314.381 2.874 0 1 DFAF CC[C@@H]1CN(C)[C@@H]2Cc3c(OC)ccc(SC)c3C[C@@H]2O1 27552435 NNFKMJUFCVPTPY-XFJVYGCCSA-N 307.459 2.994 0 1 DFAF Fc1ccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)cc1 34865640 IQRDKCVIPSPHJN-GFCCVEGCSA-N 313.336 2.540 0 1 DFAF O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1C1CCCCC1 73197570 WZORNRLHVWJBIW-UHFFFAOYSA-N 310.357 2.997 0 1 DFAF N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(OCCO)cc1 216020596 YDJXTNOIGIZOOM-UHFFFAOYSA-N 322.320 2.776 0 1 DFAF N=C(N)SCCCc1cccc(CCCSC(=N)N)c1 40979498 ZIDDSXFNCLJXRC-UHFFFAOYSA-N 310.492 2.805 0 1 DFAF C=CS(=O)(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1 618020260 SHOOQUGJPQPOJJ-UHFFFAOYSA-N 308.447 2.579 0 1 DFAF COC(=O)Nc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cn1 587245804 YHNZMQKITORPHQ-UHFFFAOYSA-N 303.709 2.852 0 1 DFAF CCOC(=O)c1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587955516 LSXQISIHKJZLLU-UHFFFAOYSA-N 304.346 2.783 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(N)=S)N1 587844391 NPZICMZLGNUYLP-PWCHPLFNSA-N 317.227 2.624 0 1 DFAF COc1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cn1 587171902 UWKDILHEGZOVIB-UHFFFAOYSA-N 315.304 2.563 0 1 DFAF Oc1nc2cc3[nH]c(C4=Cc5cccc(O)c5OC4)nc3cc2[nH]1 586907002 BWMVKFGIGMNLHL-UHFFFAOYSA-N 320.308 2.783 0 1 DFAF O[C@H]1C[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)c2ccccc21 586903233 OOKKIPGWUCRBND-ONGXEEELSA-N 320.274 2.892 0 1 DFAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc3c(cc2[nH]1)OCCCO3 587962865 KMPIVAIDEBLQJA-GHMZBOCLSA-N 300.358 2.882 0 1 DFAF COc1ncc(F)cc1-c1nc2nccc(Br)c2[nH]1 587176349 PNMAUFNSJOFDDL-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF Oc1cccc([C@H](O)c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 586893089 TZYGULDWZSNFLR-ZDUSSCGKSA-N 312.222 2.907 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3c(c1)ncn3C)O2 587391657 TUIJSUMXUNNKLI-GOSISDBHSA-N 322.368 2.740 0 1 DFAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(C(N)=O)cc3[nH]1)CC2 587944922 APDVNXLNWPIFBB-ZDUSSCGKSA-N 321.380 2.943 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCO)N1 587829437 WRDRZFSHEFOMCY-ISVAXAHUSA-N 302.187 2.720 0 1 DFAF CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NN 958014208 CENMYSIAFSQIJI-UHFFFAOYSA-N 321.427 2.752 0 1 DFAF CCOC(=O)c1ccc([C@]2(C)NCCc3ccc(O)cc32)cc1 963343797 WTGNAGRSAPMKPE-IBGZPJMESA-N 311.381 2.978 0 1 DFAF COc1ccc(CCn2cc[nH]c2=O)cc1OC1CCCC1 13438844 MGTUKAXIASFQAT-UHFFFAOYSA-N 302.374 2.749 0 1 DFAF NC(=O)c1cccnc1OCc1ccc(-c2ccccc2)cn1 169348922 VTELKXBUSNGBNR-UHFFFAOYSA-N 305.337 2.822 0 1 DFAF c1ccc(OCCNC[C@@]2(c3ccccc3)COCCO2)cc1 1857549108 WCJZQKCKZHTYBG-IBGZPJMESA-N 313.397 2.597 0 1 DFAF O=C(C[C@@H]1c2ccccc2-c2cncn21)NCCc1ccccn1 1857645957 MVVZMNYSRUDSGJ-QGZVFWFLSA-N 318.380 2.597 0 1 DFAF CCCNC(=O)C1CCN(c2nc3ccc(C)cc3[nH]2)CC1 8599401 YENCVDQRLGTIDB-UHFFFAOYSA-N 300.406 2.614 0 1 DFAF CC[C@H]1CN(C)[C@@H]2Cc3c(OC)ccc(SC)c3C[C@@H]2O1 27552438 NNFKMJUFCVPTPY-PEYYIBSZSA-N 307.459 2.994 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccc(F)cc1 103201117 LEKRSQVQTTVQNU-SECBINFHSA-N 306.226 2.580 0 1 DFAF Cc1cc(C[C@@H](C(=O)O)c2cn(CCC(C)C)cn2)cnc1N 26259178 OZYRJZYEHVFCDS-CQSZACIVSA-N 316.405 2.626 0 1 DFAF Cc1nc(N)nc(-c2cccnc2Nc2ccc(Cl)nc2)n1 113236317 SCHQEVQRKJLPDK-UHFFFAOYSA-N 313.752 2.616 0 1 DFAF COc1ccc(OC)c(CCN2CCC([C@@H](O)C(C)C)CC2)c1 20387806 PKZIUZCTLFRYKN-IBGZPJMESA-N 321.461 2.975 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 61946615 HLQYTKUIIJTNHH-BDWREFLLSA-N 306.446 2.930 0 3 DFAF CCCNC(=O)Nc1nc([C@H](N)c2ccc(OC)cc2)cs1 61904546 XWGQWAGISNBFOJ-CYBMUJFWSA-N 320.418 2.731 0 3 DFAF c1ccc(CCNc2ccnc(N3CCSCC3)n2)cc1 49037358 LNJWYRWYXZPMBQ-UHFFFAOYSA-N 300.431 2.684 0 1 DFAF O=C1CCc2cc([C@@H](c3ccco3)n3ccnc3)cc3c2N1CC3 95552122 UGLUNZHVLDUSQJ-IBGZPJMESA-N 319.364 2.949 0 1 DFAF O=C(O)CCCCCC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 473170686 QWFOXNSUIHWDNJ-GFCCVEGCSA-N 308.330 2.605 0 1 DFAF Cc1cc(N2CCOC[C@@H](Cc3ccc4[nH]ccc4c3)C2)ncn1 299850735 KMGAEXRMAVVTFD-INIZCTEOSA-N 322.412 2.962 0 1 DFAF CC1=N[C@]2(CC[C@@H]3CN(CC(C)C)C[C@H]32)C(=O)N1CC(C)C 299843210 OJBCZXXYILSMKV-NUJGCVRESA-N 305.466 2.640 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN[C@@H]3CCCC[C@H]31)O2 587402270 WPLJTEHMPGZDNU-SIIHOXLZSA-N 300.402 2.833 0 1 DFAF CC(C)OC(=O)C1(c2nc3cccc(O)c3[nH]2)CC(F)(F)C1 587131307 DFGCQEZSAHXMPI-UHFFFAOYSA-N 310.300 2.887 0 1 DFAF N[C@@H](Cc1nc2nc(Cl)c[nH]c-2n1)c1ccccc1Cl 587057591 PZDDPWSKKIVVJH-VIFPVBQESA-N 308.172 2.854 0 1 DFAF COC(OC)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587793363 NRJWLZIMFDMLTK-KRTXAFLBSA-N 318.186 2.782 0 1 DFAF CC(=O)Nc1ncc(SCc2nnsc2Cl)s1 13490965 VWLRZEVQLUCLIN-UHFFFAOYSA-N 306.825 2.899 0 1 DFAF O=C(Nc1ncoc1-c1ccccc1)O[C@H]1CN2CCC1CC2 169329788 XSNZJCVQYSKYHU-AWEZNQCLSA-N 313.357 2.984 0 1 DFAF CC(C)(N)CCNc1nc(-c2ccncc2)nc2cnccc12 1857583475 BGPYYNGYDSECIG-UHFFFAOYSA-N 308.389 2.626 0 1 DFAF CCCCCC(=O)N1CCC[C@@]2(O)c3ccccc3N(C)[C@@H]12 1857606144 IKPDOFXRFIEFMQ-ZWKOTPCHSA-N 302.418 2.853 0 1 DFAF COc1ccc2nnc(-c3ccc(Br)cc3)n2n1 2502348 PFMRWSBPPGXTKK-UHFFFAOYSA-N 305.135 2.562 0 1 DFAF O=[S@@](c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 5822969 NILVJUUDIKEUJO-HXUWFJFHSA-N 304.802 2.857 0 1 DFAF COc1ccc(C[C@H]2NCCc3cc(O)c(OC)cc32)cc1O 13524730 IZAGEUPZVNIFBT-CQSZACIVSA-N 315.369 2.545 0 1 DFAF biogenic NS(=O)(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12 27195172 GPAGLTJYUATJGO-UHFFFAOYSA-N 313.378 2.784 0 1 DFAF CC1(C)OC(C)(C)c2c1nnc(-c1ccc(Cl)cc1)[n+]2[O-] 27555802 FHKCZNCNURYJPW-UHFFFAOYSA-N 305.765 2.931 0 1 DFAF CCNCCCCCNCCCCNCCCCCNCC 29311574 XJWHEWKEXDFKLI-UHFFFAOYSA-N 314.562 2.505 0 1 DFAF COc1cc(C)c2nc3[nH]nc(C)c3c([C@H](O)c3ncco3)c2c1 73199099 VKSDHNUDPMJHKE-HNNXBMFYSA-N 324.340 2.806 0 1 DFAF C[C@@H]1OC(=O)[C@@H]1NC(=O)O[C@H](C)CCCCc1ccccc1 96283406 KGYJJKDSVCTGHM-VNHYZAJKSA-N 305.374 2.828 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cccc(O)c1 100025671 FDOCXSFXXSHWOF-NWCRWOLESA-N 317.341 2.813 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCC(=O)O1 100648103 HHASRPPPJAXSNL-FRXJQCMVSA-N 315.413 2.622 0 1 DFAF CC1(C)C(=O)[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@](C)(C1)C(=O)C[C@@H]32 104370442 BSGGRZQAABTTBE-YHOKMXGHSA-N 302.414 2.914 0 1 DFAF in-man C[C@@]1(c2cc(NCCC(F)(F)F)ccc2F)COCC(N)=N1 143112516 YHBCCGYRJHZRIT-ZDUSSCGKSA-N 319.302 2.793 0 1 DFAF O=C1N(c2cc(Cl)ncn2)CCN1c1cnccc1C1CC1 144031444 UYVBLLNHMFATNQ-UHFFFAOYSA-N 315.764 2.849 0 1 DFAF CC[C@@H](C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320895 JKLNPNGGKAGUTP-LLVKDONJSA-N 311.341 2.887 0 1 DFAF NC(=O)c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1 586899363 YZPPCIYHBIWEDX-UHFFFAOYSA-N 307.353 2.913 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2c(Br)ccnc2[nH]1 586906628 OQXKJXHQBXDTEG-ZCFIWIBFSA-N 310.151 2.530 0 1 DFAF CC(C)OC(=O)C1(c2nc3ccc(CO)cc3[nH]2)CC(F)(F)C1 587131512 LQDOZZJEKPLYNR-UHFFFAOYSA-N 324.327 2.674 0 1 DFAF COc1ncc(F)cc1-c1nc2c(Br)cncc2[nH]1 587176104 NBVOKKZIRFUUGJ-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF CC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CC(=O)N1C1CC1 587391545 NGCUGRWLICWAJC-SFHVURJKSA-N 312.369 2.580 0 1 DFAF CCCC[C@@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442524 PPSWESSTFOBKOA-FZKQIMNGSA-N 318.369 2.935 0 1 DFAF CC[C@@H]1CNC(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587521431 CCWIPDNBRQWOQN-YJYMSZOUSA-N 313.397 2.816 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3c(Cl)ccnc3[nH]2)cc1 587961197 KLVLCTGQLLGZDG-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF NS(=O)(=O)c1ccc2nc(CC3CCCCCC3)[nH]c2c1 587961854 ZQPZXZDHPSAMOC-UHFFFAOYSA-N 307.419 2.723 0 1 DFAF Cc1c(Br)sc2c(SCC(=O)O)ncnc12 653720460 KTRCEQYRGMEXIV-UHFFFAOYSA-N 319.205 2.939 0 1 DFAF Cc1c(F)ccc2c1[C@]1(NCC2)C(=O)[C@H](C)Nc2ccccc21 962294296 BNDNEMUSROCCFZ-BUXKBTBVSA-N 310.372 2.907 0 1 DFAF CN1C(=O)C[C@@H]2CN[C@@]3(CCCc4c3ccn4C)c3cccc1c32 963037337 VMLQAJXYYZZRBX-ZUOKHONESA-N 321.424 2.658 0 1 DFAF Cc1cc(=O)oc2cc(NC(=O)CNCCC(C)C)ccc12 1772652969 LUEZECVEKJTYKX-UHFFFAOYSA-N 302.374 2.676 0 1 DFAF COc1cccc(C(=O)[C@@H]2CCCN(C3CCOCC3)C2)c1 12074571 NBCPNQGOYNJJFV-OAHLLOKOSA-N 303.402 2.769 0 3 DFAF CC[C@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1 15935012 BEAIGCCLKYBELH-GOEBONIOSA-N 311.447 2.572 0 3 DFAF COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12 260518 UUUWZAKEFLEUFZ-UHFFFAOYSA-N 313.332 2.863 0 3 DFAF O=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1 20394409 GKZACGGRWHXXRS-UHFFFAOYSA-N 316.382 2.639 0 1 DFAF CCOc1ccccc1[C@H]1N(c2ccccn2)C(=O)[C@H]2CCCN21 58046601 SPAHCAOHZNBQOI-CRAIPNDOSA-N 323.396 2.990 0 1 DFAF C[C@@H]1CN([C@H](C(=O)NCc2ccccc2)c2ccccc2)C1=O 28521156 HBLFSZGECJTOKZ-PBHICJAKSA-N 308.381 2.522 0 1 DFAF COc1cc2ncnc(-n3ncc4ccccc43)c2cc1OC 26655965 CEKTWOCKOBDYTQ-UHFFFAOYSA-N 306.325 2.986 0 1 DFAF CCOC(=O)N1C[C@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899493 XQTIUFQYVZLZLB-JQWIXIFHSA-N 303.189 2.876 0 1 DFAF CC(C)N1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@@H]2CC1=O 2356809201 AOLKFYPQHQQOCD-CABCVRRESA-N 308.466 2.918 0 1 DFAF CC1=C[C@@H](O/C=C2\C(=O)O[C@@H]3C4=C(CCC[C@H]4C)C[C@@H]23)OC1=O 33700279 KHSREFIWULNDAB-XSLHGLLBSA-N 316.353 2.778 0 1 DFAF in-man COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Br)cc1)N2 36271371 LMRGRSBZWRBHCS-YIYPIFLZSA-N 324.218 2.846 0 1 DFAF CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](CC)N2 82207946 CVZRFGJZRJDWOD-ZDUSSCGKSA-N 322.453 2.643 0 1 DFAF O=C(O)CCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1 45483816 KOKJMSXPORVHQL-UHFFFAOYSA-N 323.352 2.825 0 1 DFAF CC[C@@H]1C[C@@]2(CC)O/C(=C/C(=O)OC)[C@@]3(CC)OC(=O)[C@@H]1[C@H]32 238786864 KDYHKOBFPGRFTR-DITYJLBTSA-N 308.374 2.590 0 1 DFAF CON(C)C(=O)[C@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C 253642268 VFCHNFWPAVMKTN-TWMKSMIVSA-N 302.418 2.581 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nn1)O2 587392934 XTHBFIDGNFVKQR-QGZVFWFLSA-N 320.352 2.864 0 1 DFAF O=C(O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586906409 CQIVXNPGVXFUFX-VIFPVBQESA-N 310.309 2.842 0 1 DFAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(N)ncc2[nH]1 587934344 JZOKCRXIIXMQIF-UHFFFAOYSA-N 306.369 3.121 0 1 DFAF COCc1nnc(-n2nc3cc2Oc2ccc(F)cc2-3)s1 587875166 BBDUIVVYEFFRJJ-UHFFFAOYSA-N 304.306 2.782 0 1 DFAF Oc1cccc([C@H](O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 586892568 RTOIUCNDHPNWMS-ZDUSSCGKSA-N 320.251 2.672 0 1 DFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(N)ccnc2[nH]1 587233424 OXXJHSQOQDKMFD-GXSJLCMTSA-N 317.393 2.701 0 1 DFAF Cn1cncc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573988 AARIFTUWHPDCRI-MAUKXSAKSA-N 322.320 2.829 0 1 DFAF COCCC(=O)N1CCC[C@@H](C(=O)c2ccccc2SC)C1 12057558 CKICHQQGDQAREF-CYBMUJFWSA-N 321.442 2.866 0 3 DFAF CC(=O)O[C@@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H]2C[C@H](O)C[C@H]21 253669761 HVKKVRWIIIJCSS-BMQFZULRSA-N 322.401 2.533 0 1 DFAF CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1C 253777 GQKFKWGPTCYTKO-UHFFFAOYSA-N 306.406 2.835 0 3 DFAF COc1cc2sn(CCc3ccccn3)c(=O)c2cc1OC 29394250 XHEMFBOSOHMNHC-UHFFFAOYSA-N 316.382 2.718 0 1 DFAF COc1ccc2c(c1)CN(CC1CC1)CC[C@@H]1COC(=O)N21 2356513425 YVZMSMVFVLXLOY-CQSZACIVSA-N 302.374 2.636 0 1 DFAF Cc1ccc(CS(=O)(=O)C2=CSC3=NC(C)(C)CN23)cc1 40719878 OASKORRPETZLIN-UHFFFAOYSA-N 322.455 2.906 0 1 DFAF CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 199199779 KPIOPKMARFPDTN-KBXCAEBGSA-N 324.424 2.755 0 3 DFAF NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12 96174951 HJXCXBOFPAHSQW-UHFFFAOYSA-N 318.384 2.705 0 1 DFAF FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1 149932337 XVHSVSXFCOISRL-LBPRGKRZSA-N 324.306 2.900 0 1 DFAF CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1 169711824 NMPMPTIKEGQVIS-UHFFFAOYSA-N 323.360 2.613 0 1 DFAF COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@]3(C)NCC2 1857769893 SYHYSAALTQBNHY-RTBURBONSA-N 311.381 2.779 0 1 DFAF CN(C)CCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1 1498020 QLYQLGYLPAEHMB-UHFFFAOYSA-N 320.400 2.574 0 1 DFAF Oc1nnc2c(NCCc3ccccc3)nc3ccccc3n12 28638237 ZDUWWPHIXVQRBD-UHFFFAOYSA-N 305.341 2.638 0 1 DFAF Oc1c2nc3ccc(F)cc3c-2ncn1CCCn1ccnc1 101958133 NFHQOYCFXUNWHS-UHFFFAOYSA-N 311.320 2.668 0 1 DFAF CCc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1 66101958 JOFOHLDOXMLGST-UHFFFAOYSA-N 315.331 2.967 0 1 DFAF CC(=O)OCCc1ccc2c(c1)C(=O)c1sccc1CO2 27203810 QFUYLJACYPFHMM-UHFFFAOYSA-N 302.351 2.977 0 1 DFAF CC(C)Nc1ccnc(N2Cc3cnc(C(C)(C)C)nc3C2)n1 67514797 SCZOAKYJAAAIIP-UHFFFAOYSA-N 312.421 2.905 0 1 DFAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Oc1ccccc1 45351163 SWAPKPMITWHVKT-HNNXBMFYSA-N 308.337 2.528 0 1 DFAF CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(C)ccc21 45358966 QXSRSFIVYBKICM-MOPGFXCFSA-N 314.404 2.818 0 1 DFAF CC(=O)c1c[nH]c(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)c1 149963322 DCRFLNHKMKYMQP-UHFFFAOYSA-N 321.340 2.509 0 1 DFAF Fc1cccc2c(-c3nc4c(S)nc(S)nc4[nH]3)n[nH]c12 587177212 CSJOGTCECPDMRS-UHFFFAOYSA-N 318.362 2.613 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2csc([C@@H]3CCOC3)n2)cc1 587924037 ADXFQNBSIYBKHC-LLVKDONJSA-N 324.427 2.686 0 1 DFAF CC(C)(C)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2n1 587088196 UVCVWZWFIZLRED-UHFFFAOYSA-N 302.769 2.948 0 1 DFAF O=C(Cc1nc2cc3c(cc2[nH]1)OCCO3)OCc1ccccc1 587782536 OSLXJDAXZQWNKX-UHFFFAOYSA-N 324.336 2.620 0 1 DFAF CC(=O)C[C@]1(C(F)(F)C(F)(F)F)NCCc2ccc(O)cc21 963339732 BDLURECREHIVME-LBPRGKRZSA-N 323.261 2.910 0 1 DFAF CC(C)(C)OC(=O)N1[C@@H](COc2cccnc2)COC1(C)C 219730991 QCSUVGFCHOFREF-LBPRGKRZSA-N 308.378 2.832 0 1 DFAF biogenic C[C@H]1CCc2nn(CC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)cc2C1 5148497 ATMGIUWACRWJMB-YXWQFLTLSA-N 303.450 2.949 0 1 DFAF O=C1Cc2ccc(O)c(c2)-c2cc(ccc2O)CCC[C@@H]2O[C@@H]12 13311650 YYUXZTCLYHHDNI-OALUTQOASA-N 310.349 2.980 0 1 DFAF biogenic NC(=S)CC1(CC(N)=S)CCc2cc3ccccc3nc21 169314370 OQOLMSUSLIHNQC-UHFFFAOYSA-N 315.467 2.771 0 1 DFAF COc1cccc([C@H]2NC(=O)N=C3c4ccccc4C(=O)[C@@H]32)c1 169726010 BNJTWXZNCKSAJY-HUUCEWRRSA-N 306.321 2.761 0 1 DFAF C=c1c(C)c(O)/c(=C(\c2ccccc2)c2cccnc2)c(C)c1O 169712475 PLQHBNSDSWYNSJ-VHEBQXMUSA-N 317.388 2.767 0 1 DFAF COc1cccc2cc(C(=O)N[C@@H]3CN4CCC3CC4)sc12 167740808 RKOOSMKPTWUEAK-CYBMUJFWSA-N 316.426 2.734 0 1 DFAF COC[C@@H](C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21 1857573897 JLGWWAJMQXRLCM-CYBMUJFWSA-N 311.385 2.918 0 1 DFAF COc1ccc([C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1 1625610 CTISBFSGYTVNIP-INIZCTEOSA-N 304.342 2.803 0 1 DFAF C[C@@]12C(=O)N(c3cccc4cccnc34)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 4124351 CRFMMWPHMKFOIU-HXYMJUCXSA-N 304.349 2.936 0 1 DFAF CCOC(=O)c1cnc(-c2ccccc2)nc1C1CCNCC1 6769808 NGSFVLGYIRIODC-UHFFFAOYSA-N 311.385 2.787 0 1 DFAF CC(C)(O)[C@H]1Cc2c(cc(O)c3[nH]c4ccccc4c23)C(=O)O1 13399174 NAEJSIJAZCIUHA-CQSZACIVSA-N 311.337 2.879 0 1 DFAF biogenic CCCOc1ccccc1-c1nc2c(ncn2CCC)c(=O)[nH]1 13439777 OSDJHLYAQNCLJS-UHFFFAOYSA-N 312.373 2.985 0 1 DFAF COc1ccnc(C[S@@](=O)c2nc3c(C)sc(C)c3[nH]2)c1 13448855 FHQMBUPNLJWXCZ-NRFANRHFSA-N 321.427 2.953 0 1 DFAF COc1c(O)cc2c3c1-c1cc4c(cc1C[C@@H]3NCC2)OCO4 14612200 GUVKEPNWVHYXGH-LBPRGKRZSA-N 311.337 2.539 0 1 DFAF endogenous,in-man CO[C@@H]1C=C[C@@H]2CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 14929808 PMBXAKHNZRLXJE-SPYBWZPUSA-N 313.397 2.854 0 1 DFAF biogenic CCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1 28002735 IQPVCCUEULVHEQ-ZDUSSCGKSA-N 315.306 2.534 0 1 DFAF C[C@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O)C(C)(C)C 28820103 IPBHDWBESHGLKV-JTQLQIEISA-N 313.401 2.618 0 1 DFAF COP(=O)(OC)[C@H](C)OC(=O)COc1cc(F)cc(F)c1 34658501 FGZGGSGIQMLJIG-MRVPVSSYSA-N 324.216 2.719 0 1 DFAF C[C@@H]1C/C=C/CC/C=C/[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O1 42964822 DRIZFYXNZQASTN-ACOYJBDVSA-N 318.369 2.843 0 1 DFAF CCNC(=O)/N=c1/[nH]c2ccc(-c3ccccc3OC)cc2[nH]1 95605779 DCKPAFOVVCXKFW-UHFFFAOYSA-N 310.357 2.802 0 1 DFAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(F)cc1 100854098 UQARHYGLZSIVTP-JYHQJDCPSA-N 301.361 2.865 0 1 DFAF COC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114345887 ZJXWWGHDOHRWOE-OAHLLOKOSA-N 322.368 2.528 0 1 DFAF O=C(O)c1cn(CC2(c3ccccc3)CCCC2)cc(O)c1=O 144164325 ZHLFMKMLWYSIKM-UHFFFAOYSA-N 313.353 2.764 0 1 DFAF C[C@H]1CC(=O)NN=C1c1ccc2nc(N3CCCCC3)oc2c1 169174116 MASHTBFHVNDAPE-NSHDSACASA-N 312.373 2.678 0 1 DFAF COC(=O)c1cc(=O)c2ccc3c(c2[nH]1)C(=O)c1ccccc1-3 169314550 BITVDYRSOBZTSJ-UHFFFAOYSA-N 305.289 2.526 0 1 DFAF COc1ccc(N)nc1-c1ccnc2[nH]c([C@@H]3CCCNC3)cc12 220365454 LQXPKMFLWAWEPU-LLVKDONJSA-N 323.400 2.683 0 1 DFAF COC(=O)c1ccc2nc(C(C)(C)CSC)[nH]c2c1OC 586969411 REBAYXNTUDWDNU-UHFFFAOYSA-N 308.403 2.999 0 1 DFAF CCCc1sc(N)nc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587013844 ZMDOFDNEWZHKHA-UHFFFAOYSA-N 320.349 3.058 0 1 DFAF COc1ccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2n1 587253458 AMOQPFJDPOSRMM-UHFFFAOYSA-N 318.340 2.673 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Cl)nn1)O2 587383328 WADBSPNQBSZRCY-HNNXBMFYSA-N 303.749 2.901 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@@H]3CC(C(=O)O)C[C@H]3C1)O2 587403739 LHKMHCKNQDUTQN-ICBQKXGSSA-N 315.369 2.802 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)ccnc1N)[C@@H](C2)C3=O 587419946 FXMCMSFJHGKZQR-BJOHPYRUSA-N 316.744 2.815 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CCn1ccnc1C)[C@@H](C2)C3=O 587431379 OILNUIFXNRZAIO-KSSFIOAISA-N 312.369 2.797 0 1 DFAF O=C(O)COCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587563551 UHFCTUTUWUSISJ-UHFFFAOYSA-N 308.643 2.836 0 1 DFAF CC(C)Oc1ncccc1[C@]1(C)NCCc2nc3ccccn3c21 962983105 ANIBJZFRLKKOQT-IBGZPJMESA-N 322.412 2.926 0 1 DFAF COc1cccc2cc3c(nc12)[C@H](c1cc(O)cc(O)c1)NCC3 963041905 ZRHCBHRMULFHMP-SFHVURJKSA-N 322.364 2.890 0 1 DFAF Cc1ccccc1C(=O)N1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1 74378547 TVJAHCSBZANSAX-IRXDYDNUSA-N 306.365 2.870 0 3 DFAF Oc1ccc(Cn2cnc3ncc(Br)cc32)cc1 6744636 KMEDLVMTFCOGHW-UHFFFAOYSA-N 304.147 2.948 0 1 DFAF CC(C)c1ccccc1Sc1cnc2nc(N)nc(N)c2n1 28018053 HVRKUPCGQIQNHC-UHFFFAOYSA-N 312.402 2.859 0 1 DFAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1ccc3c(c1)CC(C)(C)O3)C2 101468975 RGRAKGSQVBQLLV-HZPDHXFCSA-N 314.429 2.755 0 1 DFAF CC1(C)C[C@H](O)C[C@@]2(C)[C@H]3CC[C@H]4C[C@@]3(C[C@H]4O)C[C@@H](O)[C@H]12 2356660141 GCWAEXHKHIPFIQ-ZGPHSBQHSA-N 308.462 2.722 0 1 DFAF CC[C@@]12C=N[C@H]3C[C@H]1[C@H]1C(=O)O[C@H]2C[C@@]12C3=Nc1ccccc12 2356786355 ANZKLFVHUCHUGO-OQLSLYHPSA-N 306.365 2.825 0 1 DFAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3O)o2)cc1 66111552 DDCRJXZHVJHYDM-UHFFFAOYSA-N 320.352 2.887 0 1 DFAF CCCCCN1CCCC[C@@H](NC(=O)Cc2ccccc2)C1=O 199408289 SDLOFOWHUNATJL-QGZVFWFLSA-N 316.445 2.917 0 3 DFAF O=C(O)C1CN(Cc2ccc(OCc3ccc(F)cc3)cc2)C1 145189659 OFPIQTMYKZMOME-UHFFFAOYSA-N 315.344 2.921 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccc(Br)o3)nc12 145005474 RACLVHNBKHHWJW-UHFFFAOYSA-N 322.118 2.767 0 1 DFAF CN(C)C(=O)n1nnnc1-c1ccc(Oc2ccccc2)cc1 96258102 VNYFDQCFJZXXIE-UHFFFAOYSA-N 309.329 2.662 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)[C@@H]1C 251530879 ATMGIUWACRWJMB-HLPPOEQASA-N 303.450 2.949 0 3 DFAF Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)[C@H]1O2 474605210 FYPXWPYCSGGAGC-GOSISDBHSA-N 321.336 2.545 0 1 DFAF Nc1ccnc2nc(-c3ccc(F)c(Br)n3)[nH]c12 587154890 FNGOKTDZEKSEGZ-UHFFFAOYSA-N 308.114 2.504 0 1 DFAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)[C@H]21 587398214 CRDSOFZIOURGSV-QMJNRFBBSA-N 315.369 2.500 0 1 DFAF CSc1scc2c1-c1nc3nc(O)nc(O)c3cc1CC2 587563419 HEMMECUDZWKKLM-UHFFFAOYSA-N 317.395 2.985 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)Oc3ccccc31)O2 587408879 PEGQNCQTSXPLPY-GOSISDBHSA-N 309.321 2.747 0 1 DFAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1OC 587394485 WEHCSLWEIVJFIW-OAHLLOKOSA-N 314.341 2.696 0 1 DFAF COC(=O)[C@@H]1[C@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397643 AETPEJIXXSXYEU-SEHCQNQUSA-N 303.358 2.500 0 1 DFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccnn1 587871858 OHOKZPKQBDVGSS-UHFFFAOYSA-N 312.304 2.566 0 1 DFAF Cc1ncsc1CCc1nc2cc(C(=O)O)c(F)cc2[nH]1 587027162 QFOASLAWWWXSSK-UHFFFAOYSA-N 305.334 2.950 0 1 DFAF COc1ncc(F)c(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587873605 JFBHHYIILOPDGK-UHFFFAOYSA-N 302.240 2.722 0 1 DFAF COC(=O)[C@]1(c2cccs2)NCCc2ccc(F)c(C)c21 962142049 DSMVFTNTWIQRTN-MRXNPFEDSA-N 305.374 2.758 0 1 DFAF C[C@@H]1C[C@@H]1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772646622 VFBZJGNTYBYHBO-BHPKHCPMSA-N 324.432 2.877 0 1 DFAF C[C@@H]1O[C@@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12 13309425 RXNUWTKSTOHKNN-LODYLTKQSA-N 312.413 2.830 0 1 DFAF C[C@@H]1CCCC=C[C@]2(C)C[C@H](O)C[C@]2(C)[C@@H](O)C=CC(=O)O1 2356450153 JUMGSHROWPPKFX-MISMHTLLSA-N 308.418 2.743 0 1 DFAF CC(=O)O[C@@H]1C(c2ccccc2)=NN(C(C)=O)[C@H]1c1ccccc1 4927830 NEOSMFKVIYGOPE-RBUKOAKNSA-N 322.364 2.926 0 1 DFAF COc1ccc([C@H](N)c2csc(Nc3ncccn3)n2)cc1 61903855 YOVNZHJFQUUKET-ZDUSSCGKSA-N 313.386 2.733 0 3 DFAF CC[C@H](C)C=C(C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356586120 MBDAHWFPBNSYRC-YCELRVBUSA-N 308.374 2.753 0 1 DFAF O=C(O)CCCC[C@@H]1SC[C@@H]2[C@@H]1NC(=O)N2c1ccccc1 2356643406 RVGRCOHSNQZNMY-IPYPFGDCSA-N 320.414 2.714 0 1 DFAF COc1cc([C@H]2CC(c3ccco3)=NN2C(C)=O)ccc1O 66073638 BCXFIAXGMJGECH-CYBMUJFWSA-N 300.314 2.691 0 1 DFAF COc1cc2c(-c3ccc(O)cc3)cc(=O)oc2c(OC)c1O 141904301 LYHSAERJBILTLN-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF COc1cccc(OC)c1-c1cnnc(NCc2ccccn2)n1 95581462 MTSOKTVHLLVKHT-UHFFFAOYSA-N 323.356 2.563 0 1 DFAF CCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N(C)C(=S)N[C@@H]1C 473159754 XNQALNDOPHDPGU-PVXIVEMSSA-N 306.431 2.506 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](O)C(C)(C)C1)[C@@H](C2)C3=O 587451153 PFBKBSCBHPRWDA-WRSAYESZSA-N 302.370 2.752 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCCO 587611408 SWFFNMFVGWRPJY-ZBFHGGJFSA-N 314.337 2.885 0 1 DFAF COc1ncc(F)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 587176061 LCERPGTUBQVRQE-UHFFFAOYSA-N 301.277 2.544 0 1 DFAF Cc1c(Br)cc2nc(COCC(=O)O)[nH]c2c1C 587563580 VATGHOJPLGUVCZ-UHFFFAOYSA-N 313.151 2.543 0 1 DFAF CCn1ncc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)c1C 963608386 KWWCMXDNVYMAAF-ZMZPIMSZSA-N 315.417 2.852 0 1 DFAF CN(Cc1cccnc1)c1cc(C(=O)Nc2ccccc2)ncn1 1772590513 MUDWWBWIPDUIQX-UHFFFAOYSA-N 319.368 2.760 0 1 DFAF COc1ccc([C@@H]2C[C@@](C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1 1772608070 FHRQDQYEUHIJDR-CWQOZTLDSA-N 304.386 2.603 0 1 DFAF CSC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C 1857652291 LTDAGBVNDCQCEC-LBPRGKRZSA-N 313.394 2.629 0 1 DFAF O=C(CC(=O)c1ccc(Cc2ccc(F)cc2)o1)c1nc[nH]n1 5974129 RQQWCYPROZEXIC-UHFFFAOYSA-N 313.288 2.583 0 1 DFAF CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1 11686685 JJPKQUVDOTUNRO-IBGZPJMESA-N 321.380 2.698 0 1 DFAF CCOC(=O)c1ccc(-n2sc3ncccc3c2=O)cc1 13738544 NMEUEJLABIVOAB-UHFFFAOYSA-N 300.339 2.624 0 1 DFAF CCCCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C/CC[C@@H]1O 169643615 MIEWCUANQVMLSO-OFDAGQRJSA-N 312.406 2.757 0 1 DFAF CCC(=O)NCc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 1857753265 GFWLQXCPKYHVRQ-SJORKVTESA-N 323.396 2.850 0 1 DFAF NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 27324454 IITNCTOGXYNNRY-UHFFFAOYSA-N 323.787 2.730 0 1 DFAF world O=C1C[C@](O)(c2ccccc2)[C@H](O)c2oc3ccc(O)cc3c21 2356335085 SOFAUABQOBNYPM-MSOLQXFVSA-N 310.305 2.646 0 1 DFAF COc1cc2c[n+]3c4c(c2c(OC)c1OC)CCC[C@H]4CC3 6002274 SZVZIZHXFGDJCS-NSHDSACASA-N 300.378 2.977 0 1 DFAF C/C1=C\[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC/C(C)=C/CC1 101056430 UEJWFEVFWPBOOY-BHGDWANSSA-N 319.445 2.943 0 1 DFAF Cn1c(-c2cccc(F)c2)nc2c(NC(=O)C3CC3)ncnc21 58599257 LKHRMFFBBOUWHD-UHFFFAOYSA-N 311.320 2.518 0 1 DFAF CC(=O)NC[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cccs1 100909356 VDPHFEYJNHHGHQ-APRJCDBYSA-N 302.443 2.750 0 1 DFAF CCN(CC)CCNC(=O)c1noc2c1CCc1sccc1-2 9642589 ZZPBXZABEKEIFY-UHFFFAOYSA-N 319.430 2.573 0 1 DFAF COc1cccc(NC(=N)c2cc(OC)c(OC)cc2N)c1 26380744 BSYNGDYLEWRSHK-UHFFFAOYSA-N 301.346 2.732 0 1 DFAF C[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1NC(=O)Cc1ccccc1 28826528 CUVZTQHYVRVAIP-YJLNNSPDSA-N 311.381 2.848 0 1 DFAF COc1cccc([C@H](c2cc(C)ns2)N2CCN(C)CC2)c1 28253464 VARVOMWHSHHCHD-QGZVFWFLSA-N 317.458 2.797 0 1 DFAF CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)[C@H]1O)[C@H]32 2356852545 QQRAXYBEAFXONH-YQVWRLOYSA-N 310.397 2.745 0 1 DFAF CCCSc1nc(=O)cc(O)n1-c1ccccc1OCC 1911575297 MUABTPGBUZMTGF-UHFFFAOYSA-N 306.387 2.839 0 1 DFAF COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)c(OC)c1 40834294 LWTADQYUOUWJTG-UHFFFAOYSA-N 311.341 2.619 0 1 DFAF O=C1NCCc2c1ccc1[nH]cc(CCNC3CCCCC3)c21 42921034 IBXVMVQPTZTSMW-UHFFFAOYSA-N 311.429 2.919 0 1 DFAF COc1ccc(CCNC(=O)c2ccc3cccnc3c2O)cc1 40576857 TVFYZYXFMWSNAX-UHFFFAOYSA-N 322.364 2.922 0 1 DFAF CCCCCC(=O)CCCCCC[C@H]1CC[C@H](O)[C@@H](CO)N1 238753188 GQLOPESZZKDYJD-JQHSSLGASA-N 313.482 2.950 0 1 DFAF Cc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1 95593161 DTTCXEZADYIQPM-UHFFFAOYSA-N 319.426 2.782 0 1 DFAF CO[C@H]1Cc2ccncc2C2(CCN(CCC(C)C)CC2)O1 299839732 SXHHRIVJZPRJCX-QGZVFWFLSA-N 304.434 2.964 0 1 DFAF CCc1c(CCO)nnn1Cc1cc(Cl)cc(Cl)c1 653889492 FNAQITXSNOFQHU-UHFFFAOYSA-N 300.189 2.730 0 1 DFAF CCc1cc(O)nc(SCc2nc3ccc(C)nc3[nH]2)n1 586966808 NZFSQQVHUOIEDO-UHFFFAOYSA-N 301.375 2.617 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)nc1)[C@@H](C2)C3=O 587435999 LQWOPDVMKYLPJT-SCLBCKFNSA-N 311.337 2.762 0 1 DFAF CCCc1c(O)ccc2c1OC1(CCN(N(C)C)CC1)CC2=O 587474498 HOURSWZXAALZPX-UHFFFAOYSA-N 318.417 2.621 0 1 DFAF Cc1cc2c(cc1O)[C@]1(CCC[C@H]1C(C)C)N[C@H](C(=O)O)C2 963527645 PWRYCRDRXFBJEV-DHSIGJKJSA-N 303.402 2.951 0 1 DFAF CN1CCN(C(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)CC1 13678194 RJTNRVNBDUTWPV-UHFFFAOYSA-N 311.307 2.574 0 1 DFAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H]1CCC(=O)O1 13823420 HHASRPPPJAXSNL-FAAYRAOTSA-N 315.413 2.622 0 1 DFAF O=C(CCc1nnc(S)[nH]1)Nc1ccc(Cl)c(Cl)c1 17191784 WXDTZEALPYXLIP-UHFFFAOYSA-N 317.201 2.972 0 1 DFAF COc1cc(OC)c2c(c1)OC[C@H](Cc1ccccc1O)C2=O 202226535 KFTOKAFPMABYKK-LBPRGKRZSA-N 314.337 2.843 0 1 DFAF O=C(c1ccccc1)N1CCC[C@H](c2cn3ncccc3n2)C1 1857596761 MCFCCBZLJGOXFC-HNNXBMFYSA-N 306.369 2.749 0 1 DFAF Cc1cc2ccccc2c(=O)n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 211932 IUMMEPFBQSGITC-OKILXGFUSA-N 312.413 2.814 0 1 DFAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 2356462655 AGZMFTKKLPHOMT-GQWAEJPESA-N 322.408 2.831 0 1 DFAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCCCCC1 2356303320 QNXOZNGZSYPTJC-GFCCVEGCSA-N 315.373 2.806 0 1 DFAF Cc1cc(=O)n2nc(COc3cccc(C)c3C)sc2n1 66259069 GPHMPNDPQGHMJT-UHFFFAOYSA-N 301.371 2.655 0 1 DFAF OCCNCCCn1c2ccccc2c2nc3ccccc3nc21 31848221 URULYOWCYOWTOO-UHFFFAOYSA-N 320.396 2.710 0 1 DFAF COc1cc2c(cc1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4 14763366 JRYTYXYXIADWNT-BTDLBPIBSA-N 314.293 2.739 0 1 DFAF biogenic O=C(Nc1ccncn1)Nc1cccc2c1[C@H]1CCCCN1C2=O 95577067 DKAQTDPUAXRGBO-CYBMUJFWSA-N 323.356 2.801 0 1 DFAF Cc1cccc(CC(=O)c2cc(N(C)c3cncnc3)ccn2)n1 96178171 FCITUKDZGCGNBH-UHFFFAOYSA-N 319.368 2.768 0 1 DFAF COc1ccc(C2=NNC(=O)C2(C)C)cc1OC1CCCC1 95553078 OEXHNVPDHFPXCA-UHFFFAOYSA-N 302.374 2.877 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(N)=O 98084946 RNJIKXUNSNWFNJ-MLGOENBGSA-N 318.461 2.609 0 1 DFAF CCOCc1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)o1 586904018 XVBINASPIMRGCY-UHFFFAOYSA-N 322.342 2.606 0 1 DFAF CCS(=O)(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587532930 RCEIQXGAMZLWLH-QGZVFWFLSA-N 322.426 2.724 0 1 DFAF CC(C)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610756 RMKHUHPETPIULU-QAPCUYQASA-N 314.337 2.741 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)OCC(=O)N3)O2 587402186 VQCAQPKUNHRCOQ-HNNXBMFYSA-N 324.336 2.615 0 1 DFAF COc1cc(F)c([C@@]2(C)NCCc3c(C)ccnc32)cc1OC 963064676 BYZDKJXHOSBTPR-GOSISDBHSA-N 316.376 2.956 0 1 DFAF CC(C)(C(=O)O)n1c(O)nc2cc(C(F)(F)F)c(F)cc21 1857559026 XLJCKZGIHJJBDT-UHFFFAOYSA-N 306.215 2.720 0 1 DFAF Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)[nH]c2n1 5975041 YFFHNJSASTWAQX-UHFFFAOYSA-N 322.397 2.963 0 1 DFAF O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cccnc1 13439953 CQXUMDKFHPMKDN-UHFFFAOYSA-N 307.357 2.717 0 1 DFAF CCCOc1ccccc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1 13755566 XFZDJYGPYBLGNO-UHFFFAOYSA-N 312.373 2.904 0 1 DFAF CC1=NC(=O)N[C@H](c2ccc(O)cc2)[C@@H]1C(=O)OC1CCCC1 169719516 ZHXJMMMWLFGBFE-HUUCEWRRSA-N 316.357 2.719 0 1 DFAF Fc1ccc(-c2ncn(-c3ccc([C@H]4CNCCO4)cc3)n2)cc1 205120322 XHWKDLRYOUYHFC-QGZVFWFLSA-N 324.359 2.734 0 1 DFAF CCOC(=O)c1cc2cccnc2n(CCc2ccccc2)c1=O 1857617842 BBXGJJFJFYFLSL-UHFFFAOYSA-N 322.364 2.816 0 1 DFAF COc1c(Cl)cc(C[C@@H](N)C(=O)O)cc1-c1cccc(O)c1 1857640844 VMBPFTUGQMBBPO-CQSZACIVSA-N 321.760 2.676 0 1 DFAF CC(C)Oc1ccc(C(=O)CCN[C@@H](C(=O)O)C(C)C)cc1 2922122 XRDMCLDDPOQIDT-MRXNPFEDSA-N 307.390 2.745 0 1 DFAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C(=O)[C@H]4[C@@H](C[C@@H]12)[C@]4(C)[C@@H]3O 101080934 NWOOYBPWWPOWNL-YTHRXPJRSA-N 316.441 2.994 0 1 DFAF Cc1cc(CCC(=O)NCc2ccc(F)cc2Cl)n(C)n1 58603380 IEOCQFNGSKTTLW-UHFFFAOYSA-N 309.772 2.770 0 1 DFAF C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4[C@H](O)CCC[C@]34C)[C@H]1CC[C@H]2O 2356476246 FOISOSPAXRXEBA-SGWFCIQISA-N 306.446 2.930 0 1 DFAF CO[C@@H]1Oc2cc(O)ccc2[C@H]2Oc3cc(OC=O)ccc3[C@H]21 2356494447 DOEDQEULWVUKQY-BRWVUGGUSA-N 314.293 2.510 0 1 DFAF CC/C=C/C[C@H]1C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 62233600 IBZYPBGPOGJMBF-LNASKWMDSA-N 323.433 2.944 0 1 DFAF endogenous,in-man CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cncnc2)O1 28217892 QFKUZRUEXUNGFT-OVJPTDFGSA-N 306.362 2.728 0 1 DFAF O=C1CCN[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 34886828 CDXSSMFKKLDFOV-RBUKOAKNSA-N 323.392 2.624 0 1 DFAF C=C(c1ccccc1OC[C@@H](O)CNC(C)(C)C)n1cccn1 33886620 JXPMOHORRCTRTH-HNNXBMFYSA-N 315.417 2.530 0 1 DFAF CNc1nc(NC[C@@H]2CCN(C)C2)nc2ccc(Cl)cc12 40392114 WHDUNKYGGPSGFZ-JTQLQIEISA-N 305.813 2.689 0 1 DFAF COc1ccccc1/C=C/C(=O)Nc1ccc(C)cc1C(N)=O 96923723 MTEXNJMFEMIDJZ-CSKARUKUSA-N 310.353 2.754 0 1 DFAF COc1cnc([C@H](OC)OC(C)=O)c2[nH]c3ccccc3c12 299861262 IAOALHKOMLYVFO-MRXNPFEDSA-N 300.314 2.933 0 1 DFAF COCC(=O)Cc1nc2cccc(OCc3ccccc3)c2[nH]1 587562969 KKBVGSUMZCLJFW-UHFFFAOYSA-N 310.353 2.900 0 1 DFAF COc1cc2c3c(c1)O[C@@](C)(CC1(C(=O)O)CCC1)[C@@H](C2)C3=O 587453026 WPCJGOCFGDJFQN-SJCJKPOMSA-N 316.353 2.846 0 1 DFAF CC1(C)OC(=O)C[C@@H]1c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586911366 RSXJWPDBVDHNJH-SECBINFHSA-N 314.320 2.697 0 1 DFAF Cc1c(F)ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c12 587227957 BWMKLWYAABHKBY-UHFFFAOYSA-N 311.360 2.912 0 1 DFAF O=C1COc2cc3[nH]c([C@@H]4C[C@H]5C=CC[C@@H](C4)C5=O)nc3cc2N1 586886950 RBNNVNCOYWQAOC-OUAUKWLOSA-N 323.352 2.533 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(C)nc3[nH]1)C2 587247847 ZXOXNWQKVQZQTJ-SFHVURJKSA-N 308.385 2.618 0 1 DFAF CCNC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660837 UGGSIHQLCIQFPJ-UHFFFAOYSA-N 311.316 2.780 0 1 DFAF COCC(=O)Cc1nc2ccc(SC(F)(F)F)cc2[nH]1 587562859 HUWFCPSJVCHUOH-UHFFFAOYSA-N 304.293 2.933 0 1 DFAF CC(=O)Nc1ncccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587392068 WKDKPXAZGFMTEB-HNNXBMFYSA-N 311.341 2.637 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)O[C@@H](C)C1)CC2=O 587493199 SXZDBGSFMJXLDB-DYZYQPBXSA-N 304.342 2.774 0 1 DFAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]2CCO[C@@H]2C1(C)C 587451390 HLLWHUIWEPRQRZ-XMZQTGKASA-N 300.354 2.626 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(OC)c1N)[C@@H](C2)C3=O 587433032 OUTLAMTZYZOZBB-SGTLLEGYSA-N 311.337 2.775 0 1 DFAF CCCn1ncc([C@@]2(C)NCCc3c2c(C(C)C)nn3C)c1C 962914253 DTKYUXYGQWKHBQ-GOSISDBHSA-N 315.465 2.868 0 1 DFAF CCOc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 38476643 CKRKGHFJHKYBPB-BQYQJAHWSA-N 300.310 2.949 0 1 DFAF O=C(O)C(=O)CC(=O)c1ccsc1Cc1cccc(F)c1 13674059 CCXYZAXPRWUWJS-UHFFFAOYSA-N 306.314 2.705 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1C[C@@H]2CC[C@@H]1N(C)C2 169369317 FHXPPFXANSSYNK-FGEZKYSXSA-N 324.808 2.570 0 1 DFAF NC1=N[C@@H](CCc2ccc(Nc3ccc(F)cn3)cc2)CO1 169701149 YDJJHLQWVHNDDS-AWEZNQCLSA-N 300.337 2.610 0 1 DFAF c1cc(OCCCN2CCCCC2)ccc1CN1CCOCC1 1552005 SWBLVOLQPQNGMO-UHFFFAOYSA-N 318.461 2.774 0 1 DFAF CS[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)S[C@H]3C)cc21 3787490 WCUCXBDHUGVLOF-WJWGPLDTSA-N 321.427 2.766 0 1 DFAF c1cc(OCCCN2CCOCC2)ccc1CN1CCCCC1 13526534 KUIIIXUFHYLJSU-UHFFFAOYSA-N 318.461 2.774 0 1 DFAF O=C(O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1C(=O)O 13529980 DRKVDTZYFBGFNB-UHFFFAOYSA-N 318.712 2.896 0 1 DFAF CN1CCN(C2=Nc3cc(Cl)ccc3Cn3cccc32)CC1 27523973 BVHLGMWLCGQTJM-UHFFFAOYSA-N 314.820 2.829 0 1 DFAF C[C@H]1CN(C[C@H](O)COc2cccc3ccccc23)[C@H](C)CO1 43754737 MBDOAYALEWVNQN-VYDXJSESSA-N 315.413 2.689 0 1 DFAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(F)cc1 100809436 UQARHYGLZSIVTP-VRFRFPCOSA-N 301.361 2.865 0 1 DFAF CC1(C)N[C@@H]2C[C@]3(O)C(=Nc4ccccc43)[C@]3(C)CC[C@H]1C(=O)[C@H]23 238754238 NPPCHINYJBDWMZ-NBQKNHDFSA-N 324.424 2.716 0 1 DFAF c1nc(NC2CCNCC2)c2cc(-c3cncs3)ccc2n1 299852301 QBRDVXLJTSSKHA-UHFFFAOYSA-N 311.414 2.917 0 1 DFAF Cc1cc(NCc2ccccn2)n2ncc(-c3cncnc3)c2n1 473169194 MKTGTFXCZJYFQM-UHFFFAOYSA-N 317.356 2.502 0 1 DFAF Cc1cc2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c2c(C)n1 586950360 FTOBDDYHOOYOFX-UHFFFAOYSA-N 316.386 2.613 0 1 DFAF O=C1CSC[C@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)N1 587044179 RBVSTWVTLSBVIF-MRVPVSSYSA-N 319.283 2.625 0 1 DFAF N=c1[nH]c2nc([C@@H]3C[C@H]3c3cccc(F)c3F)nc-2c(Cl)[nH]1 587151762 ILNVMLLOPLFENG-NKWVEPMBSA-N 321.718 2.920 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1nc[nH]n1)O2 587397131 TTYIDEOHZNSKIO-GOSISDBHSA-N 320.352 2.604 0 1 DFAF CC[C@H](C)OC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437961 BUKAPCXLDQKJJV-PCJJGOFDSA-N 318.369 2.933 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cccc(C)c41)[C@@H](C2)C3=O 587439680 MHLORKVYFRPNHG-HXPMCKFVSA-N 321.332 2.599 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccc(C=O)c1O)[C@@H](C2)C3=O 587448810 GLUOVDILNYCDOL-UGSOOPFHSA-N 310.305 2.702 0 1 DFAF CO[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587599498 GHFSHGUFLUIYOP-RKVPGOIHSA-N 312.321 2.901 0 1 DFAF CC[C@]1(Cc2nc3c(O)ncnc3[nH]2)CC(=O)c2ccccc2C1 587960607 MSEYUIZGMURGOZ-GOSISDBHSA-N 322.368 2.827 0 1 DFAF CCN(CC)CCC[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922033 OIQNYRQEFMMZIR-WMZOPIPTSA-N 322.424 2.762 0 1 DFAF O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1ccccc1F 1857564963 KRHRMTXZVZIRAY-WMLDXEAASA-N 316.351 2.840 0 1 DFAF COc1cc([C@@H]2CC(=O)c3cc(OC)c(O)cc3O2)ccc1O 1911576286 JDVXXVJVGCBZKQ-AWEZNQCLSA-N 316.309 2.822 0 1 DFAF CC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1 1911585948 DNAIZQJZUXFBTR-UHFFFAOYSA-N 305.381 2.989 0 1 DFAF CC1=CC(=CCCCN2CCCC[C@@]23C=C(C)C(=O)O3)OC1=O 2356382649 IMWDTVAWMRQOGN-GOSISDBHSA-N 317.385 2.839 0 1 DFAF C[C@]1(CO)CCC[C@]2(C)c3ccc(C(=O)O)cc3[C@@H](CO)[C@H]12 2356389260 OKUFKWRQSFZUDS-MOIQIXESSA-N 304.386 2.531 0 1 DFAF CC(C)N1CC[C@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1 2356442690 MOIWNBNBUIHMCE-KGLIPLIRSA-N 315.417 2.927 0 1 DFAF O=S1(=O)OCC[C@@H](c2ccccc2)N1Cc1ccccc1 12472592 ARADHKZLFNBHPK-INIZCTEOSA-N 303.383 2.895 0 3 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@H]1C[C@@H]2CC[C@@H]1C2 100654009 GCEUBBGDHJJDSY-MEWXFMAXSA-N 316.401 2.959 0 1 DFAF CCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 29209173 JBQZDFMQAURRMI-UHFFFAOYSA-N 301.438 2.995 0 1 DFAF COc1cc(C(=O)O)ccc1COc1ccc(C(C)=O)c(O)c1 27889671 APUMYSGDNMSOBP-UHFFFAOYSA-N 316.309 2.881 0 1 DFAF CCCCCCOC(=O)[C@@H](CC)[C@H](CO)Cc1cncn1C 28103917 UZXWUBMECQEVPV-HOCLYGCPSA-N 310.438 2.721 0 1 DFAF CN1[C@H](C(=O)O)CS[C@@H]1c1csc(-c2ccccc2O)n1 103234725 WZDSSYSAWFBHKJ-GXFFZTMASA-N 322.411 2.646 0 1 DFAF O=Cc1ccc(C2=CN3C(=O)c4ccccc4NC(=O)[C@@H]3C2)cc1 28714154 AIYWYFCVODXWDD-KRWDZBQOSA-N 318.332 2.707 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC 2356503448 IBZYPBGPOGJMBF-LOUJCGABSA-N 323.433 2.944 0 1 DFAF CCN(CC)C(=O)c1onc(-c2ccc(OC)cc2)c1[C@@H](C)O 2356550668 JOJOPVBXQULMTA-LLVKDONJSA-N 318.373 2.886 0 1 DFAF Cc1cccc(N2CCn3c2nnc(-c2ccccc2)c3=O)c1 45291095 SJTVGJRNEZJGDI-UHFFFAOYSA-N 304.353 2.765 0 1 DFAF NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1 199711252 BXOLCIAGGSFUHU-UHFFFAOYSA-N 305.337 2.594 0 3 DFAF Nc1cnc(-c2ccc(C3CCC3)c(OCCO)c2F)cn1 224565114 WOICOPKHKZTUJU-UHFFFAOYSA-N 303.337 2.504 0 1 DFAF O=C(NC1CCCC1)c1ccc(C(F)(F)P(=O)(O)O)cc1 49047057 KFVZCGARJKUKLL-UHFFFAOYSA-N 319.244 2.586 0 1 DFAF Cc1ncsc1CN1C[C@H](OCC(C)C)[C@@H]2OCCC[C@@H]21 299843855 YONOJODENWGVKT-OFQRWUPVSA-N 310.463 2.856 0 1 DFAF Cc1ccc(N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)nn1 299842423 QMULTJLVADYBSI-ZWKOTPCHSA-N 324.428 2.797 0 1 DFAF Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3cccs3)C2)n1 299843255 PDDGOLUNOSVONN-FPMFFAJLSA-N 305.403 2.587 0 1 DFAF CC(=O)N[C@@H](Cc1nc2cc(F)cnc2[nH]1)c1ccc(C)cc1 587216815 NPNVAESJAADDIX-AWEZNQCLSA-N 312.348 2.825 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1cnc(SC)nc1)[C@@H](C2)C3=O 587452762 PCSCFTHGNTUXIB-XHDPSFHLSA-N 314.366 2.696 0 1 DFAF O=C(O)c1cccnc1SCc1nc2ccnc(Cl)c2[nH]1 586967247 RVVUCYIHOIRTDN-UHFFFAOYSA-N 320.761 2.997 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1 587089465 RWMKPHYHPNDCOU-UHFFFAOYSA-N 310.272 2.713 0 1 DFAF COC(=O)c1ccccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443336 OVHOSMYNOWCUFI-KDOFPFPSSA-N 324.332 2.971 0 1 DFAF Nc1nc(-c2cccc(-c3nc4ccnc(O)c4[nH]3)c2)cs1 587020999 GJNSTLOGYTVIFS-UHFFFAOYSA-N 309.354 3.036 0 1 DFAF Cn1cc(C(=O)c2c(-c3cnn(C)c3)[nH]c3cccc(F)c23)cn1 587636296 VDHYJOZFPPVOHQ-UHFFFAOYSA-N 323.331 2.672 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(F)ccc21 587385514 SZHUELFEMARECO-KRWDZBQOSA-N 312.300 2.529 0 1 DFAF CCc1cc(O)nc(SCc2nc3ccc(O)cc3[nH]2)n1 586967270 WBEHQPXZCDGWKF-UHFFFAOYSA-N 302.359 2.619 0 1 DFAF Cn1c(=O)n(C)c2cc(-c3[nH]cnc3-c3ccccc3)ccc21 14958435 AUGQGSISRRQFMR-UHFFFAOYSA-N 304.353 2.934 0 1 DFAF CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21 14959846 APAXIHMQFUOISM-UHFFFAOYSA-N 305.765 2.689 0 1 DFAF C[C@H]1Oc2ncnc(N)c2N[C@H]1c1ccc(Br)cc1 169307729 MYKNQIRVMJSVFU-GMSGAONNSA-N 321.178 2.755 0 1 DFAF C[C@H](N=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 169694291 SZIYSHXCRQJLNX-JTQLQIEISA-N 319.328 2.645 0 1 DFAF Cc1nc(O)c2c(-c3ccc4oc(=N)[nH]c4c3)nn(C(C)C)c2n1 1857579587 VYGVLHBRKJFFMR-UHFFFAOYSA-N 324.344 2.642 0 1 DFAF CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCO 4212777 FVYAKOYSEBOKLZ-DLBZAZTESA-N 318.417 2.809 0 1 DFAF O=C(O)[C@@H]1CN(C(=O)c2ccccc2)c2cc(Cl)ccc2O1 6751734 LKQNGFVHWMFNDY-AWEZNQCLSA-N 317.728 2.832 0 3 DFAF O=C(O)CN1C(=O)N(Cc2ccccc2)CCc2ccccc21 53314256 QOTBCRJRRMRZTH-UHFFFAOYSA-N 310.353 2.756 0 1 DFAF COc1cccc(Nc2nccc(C3=CNN4C=CC=C[C@H]34)n2)c1 28975974 RXGWJGMTIHRVSW-QGZVFWFLSA-N 319.368 2.842 0 1 DFAF Cc1nc(C(=O)N2CCCC2)cc(-c2ccccc2F)c1CN 66103625 RHRMFJFCSJPGAQ-UHFFFAOYSA-N 313.376 2.891 0 1 DFAF CC1=C[C@H](OC=C2C(=O)O[C@@H]3C4=C(CCC[C@@H]4C)C[C@@H]23)OC1=O 2356501001 KHSREFIWULNDAB-MQQCTCJLSA-N 316.353 2.778 0 1 DFAF O=C(c1ccc2[nH]nnc2c1)N1CCC[C@@H]2c3ccccc3C[C@@H]21 117622199 SEWVRCMUYTXERD-QAPCUYQASA-N 318.380 2.902 0 1 DFAF COc1cccc([C@@](C)(O)c2nc(-c3cnn(C)c3)cs2)c1 61895590 ITSPWBWXNDWPDA-MRXNPFEDSA-N 315.398 2.808 0 3 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)[C@H](O)CC[C@]5(C)[C@H]3C[C@H]1[C@H]2C4 2356689184 AFGDEAFJDXIVRK-XERHNWJPSA-N 320.473 2.581 0 1 DFAF COc1ccccc1-c1nnnn1CCC(=O)c1ccccc1 49046548 GRFYMBPBEGTEDV-UHFFFAOYSA-N 308.341 2.622 0 1 DFAF COc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1 45339977 WHRUOZWUQLHKAN-UHFFFAOYSA-N 305.765 2.642 0 1 DFAF O=C1NC(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4cccc(Cl)c43)[C@H]12 195179016 CPDHISTXKSJSLT-QCEMKRCNSA-N 309.752 2.820 0 1 DFAF CO[C@H]1C(=O)N(SC)[C@H]1c1cccc(Br)c1 40836615 KSCWECVGLBYNLI-VHSXEESVSA-N 302.193 2.625 0 1 DFAF CCCc1nc2c(NCC3CC3)ncnc2n1C[C@H]1CCCO1 82185216 UCNQIBQRRSUNAO-CYBMUJFWSA-N 315.421 2.780 0 1 DFAF NC1=N[C@@]2(CO1)c1cc(Br)ccc1OCC21CCC1 149298810 GOBYJQFUBCMBOX-AWEZNQCLSA-N 323.190 2.552 0 1 DFAF CCN(C)C(=O)Oc1cccc2c1[C@H](CCC(=O)OC)CN2C 95564744 NOCMFPLRXMNDCC-GFCCVEGCSA-N 320.389 2.624 0 1 DFAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@@H](C)[C@](C)(O)C3 238771701 ARRDBBNYVHXBPR-DYBLOJMWSA-N 316.353 2.694 0 1 DFAF O=c1cc(-c2cccnc2)[nH]c2c(-c3ccc(F)cc3)cnn12 653675510 KKDPTOCHAZJRBS-UHFFFAOYSA-N 306.300 2.891 0 1 DFAF CCOC(=O)Cc1c(C(=O)OCC)nc2cccc3c2c1CC3 587211418 FQXXUMMVSFVPIY-UHFFFAOYSA-N 313.353 2.616 0 1 DFAF COc1cc2c3c(c1)O[C@@](c1ncc[nH]1)(c1ccco1)[C@@H](C2)C3=O 587440065 ZAZDMHICGHFFED-KPZWWZAWSA-N 322.320 2.703 0 1 DFAF CC[C@@]1(Cc2nc3c(O)ncnc3[nH]2)CC(=O)c2ccccc2C1 587960611 MSEYUIZGMURGOZ-SFHVURJKSA-N 322.368 2.827 0 1 DFAF COc1cc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c2cn1 586881475 GHNAEBKFFFNVFE-UHFFFAOYSA-N 323.352 2.895 0 1 DFAF CC(=O)Oc1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 13795405 QNFHYKKVVJVQIG-UHFFFAOYSA-N 311.337 2.834 0 1 DFAF COc1ccc2c(c1)C[C@]1(O)COc3cc(OC)ccc3[C@H]1O2 1647799 BJCCHFFELWOPID-MSOLQXFVSA-N 314.337 2.504 0 1 DFAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487099 XYFOOVLRENHOLS-OAHLLOKOSA-N 320.433 2.617 0 1 DFAF CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O 101523941 GINURDVDYLSAAK-YRNVUSSQSA-N 303.314 2.591 0 1 DFAF C[C@H](CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1 26381216 FWQVRNKYLGBUSI-LLVKDONJSA-N 302.765 2.898 0 1 DFAF O=C(O)CCCc1ccc(NC(=O)c2ccc(O)cc2O)cc1 26575036 CIJYDXPYLXAGKP-UHFFFAOYSA-N 315.325 2.757 0 1 DFAF COCCNC(=O)[C@]1(C)CCN(Cc2ccc(C(C)C)cc2)C1 61930780 UPBINMSRBZXZLA-LJQANCHMSA-N 318.461 2.785 0 3 DFAF Cc1c/c(=N\C(=O)Nc2cccc(C(N)=O)c2)c2ccccc2[nH]1 66166726 HOGOVQALELNQCV-UHFFFAOYSA-N 320.352 2.708 0 1 DFAF COc1cc(O)c2c(c1)O[C@@H]1c3cc(OC)c(O)cc3OC[C@H]21 5998927 AUNLBMBIPNNEDJ-BMLIUANNSA-N 316.309 2.725 0 1 DFAF biogenic CCSCCn1c(N2CCN(C)CC2)nc2ccccc21 38142543 QYRHKQKNXCZUQV-UHFFFAOYSA-N 304.463 2.541 0 1 DFAF CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)CN(C)C 1911573462 CTVMADJMEGGLMS-UHFFFAOYSA-N 321.417 2.944 0 1 DFAF CC(C)CC(=O)NCC[C@H]1CC(c2ccc(O)c(F)c2)=NO1 42921809 LBQQKNDWRKPEEW-LBPRGKRZSA-N 308.353 2.577 0 1 DFAF CCOC(=N)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1 40379839 BVEVXRDDVGYLHG-UHFFFAOYSA-N 316.386 2.949 0 1 DFAF c1ccc(-c2nc3ccccc3[nH]2)c(OCCN2CCOCC2)c1 43019624 QJBPLCPSNOLYGG-UHFFFAOYSA-N 323.396 2.941 0 1 DFAF O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)cc(O)c1=O 653873489 PUZNUFJTGNFFMN-UHFFFAOYSA-N 314.124 2.607 0 1 DFAF COc1cc2ccn(Cc3cccc(N)c3)c(=O)c2cc1OC 653761912 PSCXIBFLXKFTGS-UHFFFAOYSA-N 310.353 2.649 0 1 DFAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC(C)(C)C1)CC2=O 587479421 BYVRPVZYCNMBIL-GOSISDBHSA-N 317.385 2.737 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)(c1nccnc1N)CC2=O 587472938 OQWNYCSOQYYGMA-KRWDZBQOSA-N 313.357 2.598 0 1 DFAF COc1cncc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587154887 FKYVOBMRVYCWSB-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn[nH]c2)N1 587799082 WCPKDXNOIBFWDP-FUXBKTLASA-N 310.170 2.935 0 1 DFAF COC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455662 PFXQZHRSNAJONW-HWPZZCPQSA-N 314.293 2.564 0 1 DFAF CCOC(=O)c1ccc([C@@]2(C)NCCc3ccc(O)cc32)cc1 963343799 WTGNAGRSAPMKPE-LJQANCHMSA-N 311.381 2.978 0 1 DFAF CC1(C)[C@@H]2CC=C(CN3CCCn4nc(C(=O)O)cc4C3)[C@H]1C2 74481446 BYNOYKQKSJLGRN-UKRRQHHQSA-N 315.417 2.779 0 1 DFAF COc1cccc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c12 1772639398 RIZNRXQIXARGMI-UHFFFAOYSA-N 314.385 2.819 0 1 DFAF COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1N 13561224 PRBCAMAUFLIEOZ-UHFFFAOYSA-N 303.358 2.894 0 1 DFAF CC1=C[C@H](O/C=C2\C(=O)O[C@H]3C4=C(CCC[C@H]4C)C[C@@H]23)OC1=O 14712179 KHSREFIWULNDAB-SQWCRPRMSA-N 316.353 2.778 0 1 DFAF endogenous,in-man C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)c2ccccc2)cc1 14958358 LVHPBBAYWCPQAM-LBPRGKRZSA-N 307.353 2.799 0 1 DFAF COc1ccc([C@H]2NN[C@H](c3c[nH]c4ccccc34)C2=O)cc1 19171191 FBCKHMXQMJBJDP-IAGOWNOFSA-N 307.353 2.636 0 1 DFAF O=c1cc(Cc2ccc(-c3cccc(F)c3)cc2)nc(O)n1O 1857766137 XJWRAAIBPDHBKO-UHFFFAOYSA-N 312.300 2.583 0 1 DFAF O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NCc1ccccc1 4870078 FRWKUMBGUCKZFC-XHSDSOJGSA-N 301.386 2.672 0 1 DFAF O=c1cc(CSc2nc3ncccc3o2)nc2ccccn12 6915433 LIPPTTADKYCLNP-UHFFFAOYSA-N 310.338 2.523 0 1 DFAF NC1=N[C@H](c2ccccc2)N(c2ccc(F)c(Cl)c2)C(N)=N1 28132843 JPOJJXDRBBDDSC-ZDUSSCGKSA-N 317.755 2.627 0 1 DFAF Cc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2cnc3ccccc32)cc1 28764994 RLLBNRCJORPTEX-UHFFFAOYSA-N 318.336 2.581 0 1 DFAF CSc1ccc([C@@H]2[C@H]3C(=NN2C(C)=O)C2CCN3CC2)cc1 20438092 ONBXBWPRHNZNJM-IAGOWNOFSA-N 315.442 2.762 0 1 DFAF O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 28344803 ZGPXDNBWLGTJMA-UHFFFAOYSA-N 302.359 2.529 0 1 DFAF CC(C)CNc1nc(=O)c2cnn3c2n1CC=C3c1ccccc1 27517728 KSNHILSZHLKIGN-UHFFFAOYSA-N 321.384 2.564 0 1 DFAF CC=C1[C@H]2CCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4C2)[C@@H]13 2356528508 XWAUFUXMRPCVKI-DIHFKTGWSA-N 324.424 2.809 0 1 DFAF Nc1ccnc2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc12 587116811 BDSIOIOVZKYFER-UHFFFAOYSA-N 322.294 2.681 0 1 DFAF CCn1cc(Br)c(Cc2nc3cccc(O)c3[nH]2)n1 587000749 QCHWNMJHOXBQMX-UHFFFAOYSA-N 321.178 2.838 0 1 DFAF Cc1cccc(-c2nc(N)c(Cc3ccccc3F)c(N)n2)n1 116191085 SKKYDDLLMVAOQN-UHFFFAOYSA-N 309.348 2.741 0 1 DFAF O=c1cc(-c2ccccc2)nc2nc(Cc3ccc(F)cc3)[nH]n12 1857560222 HAJLJRBEWFDNNA-UHFFFAOYSA-N 320.327 2.815 0 1 DFAF COc1cc2c[n+]3c4c(c2c(OC)c1OC)CCC[C@@H]4CC3 1654915 SZVZIZHXFGDJCS-LLVKDONJSA-N 300.378 2.977 0 1 DFAF O=C1C[C@H](O)c2c(Br)sc(Br)c21 1864352 LHDVRMUFRJUZPP-REOHCLBHSA-N 311.982 2.893 0 1 DFAF COC(=O)c1ccc(-c2ccco2)n1CC(=O)NC1CCCC1 6870826 VFTVWSGNZBEEKF-UHFFFAOYSA-N 316.357 2.594 0 1 DFAF O=C1[C@H]([C@@H](O)c2cccc(O)c2)CCCN1Cc1ccccc1 103282545 MAJQSBJVSRMRNP-ROUUACIJSA-N 311.381 2.864 0 1 DFAF COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](C)N2)cc1 103245031 JZXXGBUIXGGYCS-NSHDSACASA-N 320.352 2.596 0 1 DFAF O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4O)c3)cc21 28645443 RXYYYEKFDHPCFL-UHFFFAOYSA-N 305.337 2.735 0 1 DFAF CC1(C)N[C@@H]2C(=O)c3c([nH]c4ccccc34)[C@]3(C)C[C@H](O)[C@H]1C[C@@H]23 2356679197 JWYJMGVPHSPVOT-MYFTXEOISA-N 324.424 2.759 0 1 DFAF COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)nc3N2)cc1OC 40408574 YYXIHXKHVZOLIX-HNNXBMFYSA-N 313.357 2.570 0 1 DFAF Oc1cc(O)nc(SCc2nc3ccc(Cl)cc3[nH]2)n1 586966700 LKNRNIQEACDAGM-UHFFFAOYSA-N 308.750 2.710 0 1 DFAF CC1(C)C[C@@]2(CC(=O)N1)CC(=O)c1ccc3c(c1O2)CCCC3 587524685 LKEISASCKPFZNW-IBGZPJMESA-N 313.397 2.958 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C)C2)N1 587770282 SGLKUJLADGDFIW-OTYXRUKQSA-N 313.214 2.653 0 1 DFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 587070631 UHAWOEZVRLKGDF-SNVBAGLBSA-N 315.808 2.666 0 1 DFAF O=[S@](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)CC1CC1 586959206 MFTNKCODIVHURA-QFIPXVFZSA-N 318.377 2.546 0 1 DFAF Oc1cccc([C@@H](O)c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 586893085 TZYGULDWZSNFLR-CYBMUJFWSA-N 312.222 2.907 0 1 DFAF Cc1nc(O)c(C(N)=O)cc1-c1cc2c3c(cccc3n1)CC2 587210498 CVAMUXQNXLBBLL-UHFFFAOYSA-N 305.337 2.508 0 1 DFAF CCOC(=O)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587797173 MEDOGFZPHWUBIL-JVXZTZIISA-N 316.170 2.727 0 1 DFAF CC[C@@H](N)c1ccc(Cl)c(C(=O)c2cnc(NC)cn2)c1F 1772606384 ASGOGMJUAOPOBR-SNVBAGLBSA-N 322.771 2.952 0 1 DFAF O=C(O)C(=O)CC(=O)c1cn(Cc2ccccc2)c2ccccc12 13584181 KXWMICWZAOIFIN-UHFFFAOYSA-N 321.332 2.916 0 1 DFAF CCC[C@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)OC(C)=O 15256855 FKJFEUMJGJLNNK-LSDHHAIUSA-N 310.390 2.816 0 1 DFAF biogenic,in-vitro O=C(O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1)N1CCCC1 205712672 QKZCGSDFOBVPKR-RLFYNMQTSA-N 320.433 2.933 0 3 DFAF CCN(CC)C(=O)c1c(-c2ccc(OC)cc2)noc1[C@@H](C)O 2356326643 XTBDAONBZUCPHR-LLVKDONJSA-N 318.373 2.886 0 1 DFAF CN(C)CCNC(=O)CCSCc1ccccc1Cl 2954339 KWNPQIJVHHNLNA-UHFFFAOYSA-N 300.855 2.641 0 1 DFAF Cc1ccc(-c2cc(C)c3c(c2)CN2CC(=O)NC2=N3)c(C)n1 26171093 CQOQADPWTPOHHL-UHFFFAOYSA-N 306.369 2.607 0 1 DFAF COc1ccc(CCNCCCN(C)C)cc1Br 103269918 SBZYUTXZRBPXPC-UHFFFAOYSA-N 315.255 2.542 0 1 DFAF CCN(CC)CCN[C@@H]1c2ccccc2OCc2ncccc21 22590445 BXCYELSSZNDSFJ-IBGZPJMESA-N 311.429 2.995 0 1 DFAF CN1CCO[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21 27561853 HKKPLJLAWPXTAT-DGCLKSJQSA-N 307.191 2.858 0 1 DFAF CCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccncc1 27560609 DZDCYXWUUDYEKO-MLJWKTOOSA-N 303.318 2.954 0 1 DFAF COC(=O)c1cc(COc2cc(OC)ccc2OC)ccc1O 27406473 XIHOKNLBBUFWCW-UHFFFAOYSA-N 318.325 2.775 0 1 DFAF CC(=CC=C[C@@H]1[C@H](C)C=C[C@@H]2C[C@H](CO)[C@H](O)[C@@H](C)[C@H]21)C(=O)O 2356532217 HOZHXCYISCFSFQ-WUICJNQRSA-N 320.429 2.637 0 1 DFAF CCCC(=O)c1c(O)cc(OCC=C(C)COC(C)=O)cc1O 2356541692 GVAYSIWRNJOPFK-UHFFFAOYSA-N 322.357 2.969 0 1 DFAF CCOc1cc(NC2(CCCN)CC2)c2nc(OC)ccc2n1 28826051 VZSOLFYPPVAKIO-UHFFFAOYSA-N 316.405 2.721 0 1 DFAF CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(-c3ccn[nH]3)c2C1 38229894 BYGAHKPNEBNULG-UHFFFAOYSA-N 324.427 2.697 0 1 DFAF N=c1ccnc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)[nH]1 1911580680 XEHGLUOFHUZGER-UHFFFAOYSA-N 316.324 2.670 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 40449300 RNJIKXUNSNWFNJ-WFBMPGISSA-N 318.461 2.609 0 1 DFAF Cc1ccc2c(c1)[C@@]1(C(=O)N2)N(C)CC[C@]12CCCCCC2=O 84534313 BFRKKGWIYDVWGY-OALUTQOASA-N 312.413 2.998 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 255213997 GUGSXATYPSGVAY-SPGBDCRFSA-N 306.446 2.642 0 1 DFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O 261496246 HLQYTKUIIJTNHH-HKGPFAJASA-N 306.446 2.930 0 1 DFAF endogenous,in-man COC(=O)c1ccc(C(=O)SNC(=O)c2ccccc2)cc1 473125062 YBBSCCRHPXCJIA-UHFFFAOYSA-N 315.350 2.692 0 1 DFAF COC(=O)c1ccc2[nH]c(C(=O)CCc3ccccc3)nc2n1 587954067 ALVKDDPSFCMWSO-UHFFFAOYSA-N 309.325 2.560 0 1 DFAF N=c1cc[nH]cc1-c1nc2ccc(F)c(Br)c2[nH]1 587249413 LQQJMQCWFARKMZ-UHFFFAOYSA-N 307.126 2.939 0 1 DFAF CCCCS(=O)(=O)N[C@H](c1nc2cncc(C)c2[nH]1)C(C)C 586932358 CYLTWNAFKJNMAN-ZDUSSCGKSA-N 324.450 2.683 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ncc(C(=O)O)s1)O2 587412270 ILXYWCZVKAOGJK-HNNXBMFYSA-N 318.354 2.613 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cn4c(n1)CCCC4)[C@@H](C2)C3=O 587437358 YROHXBKIDHNVTN-DJJJIMSYSA-N 324.380 2.891 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1CCO)[C@@H](C2)C3=O 587451270 QWOSPINEKHIZMG-IAISJRAMSA-N 302.370 2.754 0 1 DFAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1 13760107 KXJWEXFVYFDHEI-UHFFFAOYSA-N 306.778 2.946 0 1 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)S(=O)(=O)O)[C@@](C)(O)CC1 14718602 PQQXTQLPHMIWHX-LJISPDSOSA-N 302.436 2.786 0 1 DFAF biogenic Cc1cccc(CNc2nc3nc4c(c(O)n3n2)CCCC4)c1 15668948 FHULMWNYPKPUDY-UHFFFAOYSA-N 309.373 2.629 0 1 DFAF COC(=O)CCCNc1c2ccccc2nc2c1c(C)nn2C 169330825 PEGKRYREFCPRFV-UHFFFAOYSA-N 312.373 2.795 0 1 DFAF Cc1ccc(-c2nn3c(=O)cc(Cc4ccccc4)nc3[nH]2)cc1 1857592236 CBSMOYQXHBJFIG-UHFFFAOYSA-N 316.364 2.984 0 1 DFAF CCC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1 21711200 KNVDYWPTNXDVOA-UHFFFAOYSA-N 303.337 2.559 0 1 DFAF O=C(O)C[C@@H](NC(=O)c1ncccc1F)c1ccccc1Cl 261149385 ONNZWYKVKHMITK-GFCCVEGCSA-N 322.723 2.820 0 1 DFAF CCOC(=O)[C@@H]1[C@@H](c2ccc3c(ccn3C)c2)C[C@H]2CC[C@H]1N2 100875798 BJTGUIKOBLWLCF-YFHUEUNASA-N 312.413 2.966 0 1 DFAF COc1ccc(CCC(=O)c2ccc(O)cc2O)cc1OC 28367831 BBTRLISIOKIATA-UHFFFAOYSA-N 302.326 2.931 0 1 DFAF CC(=CC(=O)O)C=C(C)CCCCCC[C@@H]1OC(=O)[C@H]1CO 2356817254 DJCXVFBEHFTGPG-GJZGRUSLSA-N 310.390 2.838 0 1 DFAF COc1ccc([C@H]2SCC(=O)Nc3onc(C)c32)cc1OC 73240875 KVZOYHONNIOHOM-CQSZACIVSA-N 320.370 2.775 0 1 DFAF COC(=O)c1coc(-c2cnn(-c3ccc(F)cc3)c2C)n1 95615556 MXBGFPWDTSYZMH-UHFFFAOYSA-N 301.277 2.761 0 1 DFAF Cc1nc(N)c2c(-c3ccc4oc(N)nc4c3)nn(C(C)C)c2n1 142472035 HEHNWHNXCORCDT-UHFFFAOYSA-N 323.360 2.688 0 1 DFAF Cc1nc2nc(CNc3cccc(Cl)c3)nn2c(O)c1C 253496691 YBGQORZUZBFCHN-UHFFFAOYSA-N 303.753 2.712 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586963271 ZFHLOLRNXWQLJV-PELKAZGASA-N 314.374 2.930 0 1 DFAF CNC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587431852 IECMAXPSIWUASN-KDOFPFPSSA-N 323.348 2.544 0 1 DFAF COC(=O)c1cc(-c2[nH]c3c(C(=O)O)cccc3c2C)cn1C 587637693 GFSPBISUGYQKMH-UHFFFAOYSA-N 312.325 2.967 0 1 DFAF COC(=O)Cc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCO3 587783131 GMLGCKSMDWZFAR-UHFFFAOYSA-N 324.336 2.717 0 1 DFAF Oc1nc(O)c2ccc(-c3cc(-c4ccccc4)no3)nc2n1 587555508 OZBCXXFACRTKRK-UHFFFAOYSA-N 306.281 2.758 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cccnc1N(C)C)[C@@H](C2)C3=O 587430480 UIOJKLURYNCGCY-GUYCJALGSA-N 310.353 2.645 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2c(O)cccc2[nH]1 586969249 UODPDCNPNUJCKU-UHFFFAOYSA-N 301.327 2.507 0 1 DFAF COCc1nc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cs1 587451438 OFVVKTSYWBDAIT-QLJPJBMISA-N 317.366 2.787 0 1 DFAF N[C@@H](c1nc2cc(Br)cc(Cl)c2[nH]1)C1COC1 587255258 APPDKNGKZGZQMS-SECBINFHSA-N 316.586 2.625 0 1 DFAF O=S(=O)(c1ccc(O)nn1)c1ccccc1-c1ccccc1 11536173 PICCQCWBQAQOHS-UHFFFAOYSA-N 312.350 2.682 0 1 DFAF in-vivo Nc1nc(NC2CCCCC2)nc(NC2Cc3ccccc3C2)n1 13800887 KEALMTAPYCEXPH-UHFFFAOYSA-N 324.432 2.778 0 1 DFAF C=C(C(=O)O)[C@@H]1CC=C2[C@H](OC(C)=O)CC(=O)[C@H](C)[C@]2(C)C1 14497510 GPKGVPQKVUPOKJ-UVGYSCORSA-N 306.358 2.511 0 1 DFAF biogenic CCN1C[C@@H](C)Cn2c(=O)[nH]c3cc(Br)cc1c32 1658924 OFBMYVVLHPCLAM-MRVPVSSYSA-N 310.195 2.568 0 1 DFAF Oc1ccc(C(=S)n2nnc3cc(Cl)ccc32)c(O)c1 103194635 VFJMXQMKCBWBEU-UHFFFAOYSA-N 305.746 2.720 0 1 DFAF COc1ccccc1[C@H]1CNC(=O)N1c1ccc2[nH]cnc2c1 116192051 SPBCIMRZPXOFIM-OAHLLOKOSA-N 308.341 2.842 0 1 DFAF O=S(=O)(Cc1nnc(-c2ccccc2)o1)Nc1ccccc1 64527752 IPTUJWQJVMFDKY-UHFFFAOYSA-N 315.354 2.679 0 1 DFAF C[C@@]12C[C@@]34CC[C@H]5C(CO)(CO)[C@H](O)CC[C@]5(C)[C@@H]3C[C@H]1[C@H]2C4 2356689183 AFGDEAFJDXIVRK-QULXSNHESA-N 320.473 2.581 0 1 DFAF COc1ccc(C(=O)N2C(=O)O[C@@H](c3ccccc3)C2=O)cc1 84654401 ACZZFTFNDINVDC-AWEZNQCLSA-N 311.293 2.556 0 1 DFAF CC[S@@](=O)C(=O)N(CCCC[S@@](C)=O)C1CCCCC1 96931502 COYPRTRJKIPMNO-PMACEKPBSA-N 321.508 2.668 0 1 DFAF CCCN/C=C1\N=C(c2ccc(Br)[nH]2)C=C1OC 140616116 NBJMPMWESINFDY-FLIBITNWSA-N 310.195 2.951 0 1 DFAF COc1c2ccoc2c(OC/C=C(\C)CO)c2oc(=O)ccc12 230839721 KMKUKYQGOPARRG-BJMVGYQFSA-N 316.309 2.865 0 1 DFAF O=C(N[C@@H](c1ccc(F)cc1F)C1CC(O)C1)c1ccco1 230483065 ATPCGKROPLBSAL-LVXGCGQJSA-N 307.296 2.800 0 1 DFAF C[C@]12CC(=O)CC(CO)(CO)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 299848805 RKZINGVHBJRIMM-GUSGFSQZSA-N 318.457 2.789 0 1 DFAF COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2n1 587060193 FEADEXCRQYAMDG-UHFFFAOYSA-N 302.721 2.872 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc(CN(C)C)s1)O2 587411225 BYJTVKDHXSXSCT-CQSZACIVSA-N 317.414 2.802 0 1 DFAF COC(=O)C[C@@]1(C2CCC2)CC(=O)c2cc(C)cc(N)c2O1 587401293 VUGHPYRHXSPTRK-QGZVFWFLSA-N 303.358 2.644 0 1 DFAF CCOc1n[nH]c(-c2nc3c(C)ccnc3[nH]2)c1Br 586980424 YKHJEJRSTZZYAA-UHFFFAOYSA-N 322.166 2.818 0 1 DFAF N[C@]1(c2nc3cc4cn[nH]c4cc3[nH]2)C[C@@H]1c1ccccc1F 587154173 LXPSLMJUOIMDPE-PIGZYNQJSA-N 307.332 2.920 0 1 DFAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](C)N)[C@@H](C2)C3=O 587433334 QSVVHMJDXAHPRG-LLJZQGTPSA-N 309.365 2.685 0 1 DFAF CC[C@]1(COC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760459 FALNRGCXQAIGNM-GXTWGEPZSA-N 301.308 2.584 0 1 DFAF CCOC(=O)[C@]1(CC(=O)CC)NCCc2cc(Cl)ccc21 963376913 AYIIWSMLDQIHAZ-MRXNPFEDSA-N 309.793 2.613 0 1 DFAF c1cc([C@H]2CNCCO2)ccc1-c1cc(C2CCOCC2)[nH]n1 205114584 IHHVBWMDGHWRLN-GOSISDBHSA-N 313.401 2.632 0 1 DFAF N=C1NC[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=N)N1 13757843 ONRBLCNQZMSPEW-HNNXBMFYSA-N 308.385 2.529 0 1 DFAF COc1ccc(-c2c(O)oc3c(O)cc(O)cc3c2=O)cc1 2040463 WLXFQKVWKPYFHN-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF O=C(Nc1ccccc1)N1Cc2ccccc2-n2nncc2C1 61942372 NOSZJEOYXORRFJ-UHFFFAOYSA-N 305.341 2.815 0 3 DFAF NCc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1 95573847 YQSWBLHTTHVXDM-UHFFFAOYSA-N 301.353 2.941 0 1 DFAF COc1ccccc1CNC(=O)n1sc2ccccc2c1=O 96271399 IKMGKHKHRJTCHF-UHFFFAOYSA-N 314.366 2.830 0 1 DFAF Fc1cccnc1O[C@H]1CN(Cc2ccoc2)[C@H]2CCCO[C@@H]12 299842568 SREZYDXVQIGGHI-HRCADAONSA-N 318.348 2.625 0 1 DFAF O=Cc1ccc(C2=C[C@@H]3C[C@@]4(OC(=O)C=C24)[C@H]2CCCCN32)cc1 653893424 GEZOFKMUIAUZOO-ZTNFWEORSA-N 321.376 2.745 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CNCC3 586989415 IFJMZMXQVFTRAF-UHFFFAOYSA-N 302.333 2.798 0 1 DFAF Nc1nc(Cl)cc(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587873721 IFKCYQXXZLZVEC-UHFFFAOYSA-N 303.684 2.810 0 1 DFAF COC(=O)c1coc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587403644 JWDHSRVIWOMMFZ-AWEZNQCLSA-N 301.298 2.663 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(O)cc3[nH]1)C2 587247263 NXRGNBZQAFAFLU-SFHVURJKSA-N 309.369 2.620 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2COC2)N1 587836326 SQYRPBXUSGKIBS-WPPNPWJKSA-N 300.171 2.810 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2C)N1 587760065 NWAXKUBOWPZUNT-RMLUDKJBSA-N 324.197 2.945 0 1 DFAF Nc1nc(O)c2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2n1 586897976 CIEMBVQJHNTVCO-UHFFFAOYSA-N 319.324 2.680 0 1 DFAF CC(C)[C@]1(c2cccnc2)c2ccsc2CCN1C(N)=O 962698339 GWUCCVCDRRRYLZ-INIZCTEOSA-N 301.415 2.980 0 1 DFAF Nc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O 96023099 UXYMXXZBVHAFFO-UHFFFAOYSA-N 300.321 2.556 0 1 DFAF Cc1ccc2oc(=O)cc([C@@H]3CC(=O)Oc4n[nH]c(C)c43)c2c1 1772628632 FKIYSIAQMZNSHY-LBPRGKRZSA-N 310.309 2.574 0 1 DFAF CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2nnn[nH]2)cc13 13532329 PWTXBXKXSKQFAM-YXJHDRRASA-N 309.417 2.555 0 1 DFAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(OC)s1 169358458 CPVVACBPWSHEPT-GNKDGCQESA-N 319.426 2.796 0 1 DFAF CC1(C)CC(=O)[C@H]2C(=NC(=S)N[C@@H]2c2cccc(O)c2)C1 169720112 JZSJFUOOGSSKHR-ZIAGYGMSSA-N 302.399 2.768 0 1 DFAF C[C@@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 169698776 OMGSNJPCQBNRPB-KQTLUZQSSA-N 307.438 2.863 0 1 DFAF O=C(NCc1ccc(Cl)cc1)[C@@H]1CCOc2ncccc21 205617202 ZFJPYPHBQJXGNJ-CYBMUJFWSA-N 302.761 2.918 0 1 DFAF COc1ccc(-c2cc3c(=N[C@@H](C)CO)nc[nH]c3s2)cc1 1857631958 CFNOWDXVCPZDBC-JTQLQIEISA-N 315.398 2.582 0 1 DFAF CC=C1CN2CC[C@@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccccc14 2356462656 AGZMFTKKLPHOMT-OWZDWXTDSA-N 322.408 2.831 0 1 DFAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@@H]4[C@H](C[C@@H]21)[C@]4(C)[C@H]3O 101384952 NWOOYBPWWPOWNL-ZXIBTOHRSA-N 316.441 2.994 0 1 DFAF COc1ccccc1C(=O)Cn1c2c(sc1=N)CCCC2 27560330 FJMRUGRGVGWDBG-UHFFFAOYSA-N 302.399 2.799 0 1 DFAF CS(=O)(=O)c1ccc(-c2oc(=O)oc2-c2ccccc2)cc1 27998776 BBFDNNXOKGEGQL-UHFFFAOYSA-N 316.334 2.970 0 1 DFAF O=C(Cc1ncccc1F)c1cc(Oc2cncnc2)ccn1 96178177 LVYCBBFSFNKBAR-UHFFFAOYSA-N 310.288 2.623 0 1 DFAF CCOP(=O)(CCC(=O)Nc1cccc(CO)c1)OCC 96907980 BOILEJKRRHDOFS-UHFFFAOYSA-N 315.306 2.774 0 1 DFAF Cc1ccc(Nc2nc(C(=O)N=c3cc[nH]cc3)cs2)nc1 621429259 RNUBKIICOQHBBR-UHFFFAOYSA-N 311.370 2.659 0 1 DFAF CCC(=O)NC1=NN(C(=O)CC)[C@](C)(c2ccccc2)S1 299838428 QODYDTPCTYELNT-HNNXBMFYSA-N 305.403 2.642 0 1 DFAF Cc1ccccc1N1CCn2c1nnc(-c1cccs1)c2=O 473082660 KKOUXQCGYDPQBL-UHFFFAOYSA-N 310.382 2.827 0 1 DFAF Nc1cc2nc(-c3ccc(F)c(Br)n3)[nH]c2cc1N 587155903 VDEUCRXXHGCVIF-UHFFFAOYSA-N 322.141 2.691 0 1 DFAF N[C@H]1CC[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587247327 YZQIOEMUPUNDOW-WDSKDSINSA-N 306.238 2.817 0 1 DFAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586891231 PLSIURCPMOHROV-BDJLRTHQSA-N 309.369 2.807 0 1 DFAF C[C@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)n1cc(Cl)cn1 587082778 VVQMDCQXGJEOBP-ZCFIWIBFSA-N 302.725 2.604 0 1 DFAF 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O=C(O)/C=C/c1ccccc1-c1nc2c(Cl)ncnc2[nH]1 586878412 CPPOAPDIADTVGA-AATRIKPKSA-N 300.705 2.771 0 1 DFAF O=[S@@](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)CC1CC1 586957977 BNXUBEDQVJKWAN-GOSISDBHSA-N 304.202 2.923 0 1 DFAF Cc1c(F)ccc2c1[C@](C)(CC(=O)NC1CCCC1)NCC2 962096573 YPMALOIMQNYIFT-SFHVURJKSA-N 304.409 2.944 0 1 DFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CC=Cn3ncnc32)N1 962948926 OSEHMTLDPACNHY-KPZWWZAWSA-N 305.385 2.802 0 1 DFAF COC(=O)[C@@H]1C[C@]2(C)C=C[C@H]1N(C(=O)OCc1ccccc1)C2 5922550 OYJSXSZEOKAQMT-RKVPGOIHSA-N 315.369 2.763 0 1 DFAF CNc1ccccc1C[S@@](=O)c1nccn1-c1ccccn1 13746169 BROMWKUPZUWPON-QFIPXVFZSA-N 312.398 2.617 0 1 DFAF CN(C)C(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1 767821 RSXDLOCTCSYQJF-UKRRQHHQSA-N 300.383 2.928 0 1 DFAF C[C@]12C[C@H](O)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356324208 HILNXGBHRIVSOD-GVJJLUTMSA-N 306.446 2.930 0 1 DFAF CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)CC1 26831510 DGQQFMFGQBQZSD-LRJZGPEOSA-N 300.420 2.912 0 1 DFAF Nc1nc(N)c2c(OCc3c(F)cccc3F)cccc2n1 28971382 BONTZFCAJOZIFB-UHFFFAOYSA-N 302.284 2.651 0 1 DFAF CCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)ccc2C)CC1 61898069 RYNZLRNXKKAHHP-ZDUSSCGKSA-N 306.381 2.513 0 3 DFAF CC(=O)N1CCC[C@@H]2[C@H]3CC4=C(CCC(=O)N4)[C@]21C[C@@H](C)C3 2356638615 LAOOFUIOMQMEJA-UTDUODGLSA-N 302.418 2.598 0 1 DFAF CCC=CC[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)C(C)C 2356838401 LZPFFKBGBPBJAW-WWGRRREGSA-N 309.406 2.554 0 1 DFAF COP(=O)(OC)[C@@H](C)OC(=O)COc1cc(F)cc(F)c1 34658499 FGZGGSGIQMLJIG-QMMMGPOBSA-N 324.216 2.719 0 1 DFAF COc1ccc([C@@](C)(O)c2nc(N3CC3)nc3ccccc23)cc1 1911577260 SJXLNAZXMMBYNP-LJQANCHMSA-N 321.380 2.714 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)nn1 49046041 GXDHZTRIXRWLLN-GJZGRUSLSA-N 305.385 2.518 0 1 DFAF COc1ccc([C@H]2NC(=O)c3c(C)cc(C)nc3N2)cc1OC 40408570 YYXIHXKHVZOLIX-OAHLLOKOSA-N 313.357 2.570 0 1 DFAF O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(n2cccn2)CC1 43118421 PGDZKICIZRFRTP-IAGOWNOFSA-N 310.401 2.786 0 1 DFAF CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1ccsc1 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in-man CNC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1 13864447 DKSHLNJLLVFRRA-UHFFFAOYSA-N 314.366 2.941 0 1 DFAF CCCCc1n[nH]c2c1CN(C(=O)c1ccc(OCC)o1)CC2 19835830 JTEIYRMJAAIMSV-UHFFFAOYSA-N 317.389 2.943 0 1 DFAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)C1(CCCC1)C(=O)N2 25336 ZYBXJPINJBNMOE-SECBINFHSA-N 315.398 3.000 0 1 DFAF CC[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccco1 427201 WYOOKLSNXMLIEY-BLLLJJGKSA-N 312.369 2.891 0 1 DFAF CC(=O)Nc1ccc(CCNc2ncnc3ccc(N)cc23)cc1 3629241 LYNLFXGWTWMRIV-UHFFFAOYSA-N 321.384 2.825 0 1 DFAF COc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1 29045247 QTFQLQSPZXWTOC-UHFFFAOYSA-N 323.400 2.569 0 1 DFAF Cc1cc2c(c(Cl)n1)=CCN(Cc1c[nH]c3ccccc13)C=2 2356852172 QNVIRDCGJSNSPJ-UHFFFAOYSA-N 309.800 2.559 0 1 DFAF Cc1nnn([C@@H](CCN(C)C)c2ccc(Cl)c(Cl)c2)n1 64361705 PITLTURAAHWJGU-ZDUSSCGKSA-N 314.220 2.829 0 1 DFAF CCOC(=O)c1c(N)oc2c1c(SC)c(O)c1ncncc12 73240430 LGEUPMUDQVANSY-UHFFFAOYSA-N 319.342 2.562 0 1 DFAF Brc1cnc2ccc(NCCc3ccccn3)nn12 74387822 AUVBDCHFHXVNJY-UHFFFAOYSA-N 318.178 2.541 0 3 DFAF 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COc1cc2c3c(c1)O[C@@H](C(C)(C)CN1CCCC1)[C@@H](C2)C3=O 587441782 HDJLVBOQKMFIGM-KBXCAEBGSA-N 315.413 2.933 0 1 DFAF COC(=O)c1cccc2nc(Cc3csc4nccn34)[nH]c12 587040476 OHMIMTJGLBPFRB-UHFFFAOYSA-N 312.354 2.650 0 1 DFAF Cc1cncc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586969308 VTPGQABYYZAXCJ-UHFFFAOYSA-N 300.343 2.505 0 1 DFAF C/C=C1/[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@H]13 685935478 XWAUFUXMRPCVKI-JNGHYGHYSA-N 324.424 2.809 0 1 DFAF biogenic,in-vitro CC(C)c1nn(C)c2c1[C@@H](c1n[nH]c3c(F)cccc13)NCC2 962917558 FTIXESLEGQPOAT-KRWDZBQOSA-N 313.380 2.794 0 1 DFAF CN1CC(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)O1 13863842 SMUKUMHSWWRYQH-UHFFFAOYSA-N 315.394 2.835 0 1 DFAF COc1cc([C@H]2C=CC[C@@H]3C(=O)OC[C@@H]32)cc(OC)c1OC 169347719 UOEISWQGDDGDNP-FRRDWIJNSA-N 304.342 2.545 0 1 DFAF CCCCCCC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(C)=O)[C@@H](C1)N2C 169359226 GSJBATVYCNJQGP-QKPAOTATSA-N 311.422 2.667 0 1 DFAF C[C@@H](NC(=S)Nc1ccc(-n2ccnc2)nc1)C(C)(C)C 7229 NTVHFRQSOONWQY-LLVKDONJSA-N 303.435 2.988 0 1 DFAF CCOC(=O)[C@@H]1CCCCN1Cc1ccc(OC)c(C)c1OC 236902 YMXZZOJWIUZDAF-HNNXBMFYSA-N 321.417 2.930 0 1 DFAF Cc1ccc(NC(=O)CC[C@@H](C)NCCc2c[nH]cn2)cc1 26248319 PMHVAECKAAOWIJ-CQSZACIVSA-N 300.406 2.658 0 1 DFAF NC(=S)CCCCCN1N=C(c2ccccc2)CCC1=O 28097805 KIXDGSFOEMWBBJ-UHFFFAOYSA-N 303.431 2.860 0 1 DFAF O=C(Nc1ccc2ccccc2c1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64512041 NAXZAHFPAICETF-QXSJWSMHSA-N 311.337 2.657 0 1 DFAF O=C(c1cccnc1SCc1ccccc1)N1CCOCC1 39263653 JBKYDAODKUYOPX-UHFFFAOYSA-N 314.410 2.846 0 1 DFAF CCOC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccno1 1911578443 BYGLMJUTVPHIIQ-HNNXBMFYSA-N 324.340 2.855 0 1 DFAF COc1cc2cc3[n+](cc2cc1O)CCc1cc2c(cc1-3)OCO2 40379402 SORAPALRGLZEFI-UHFFFAOYSA-O 322.340 2.793 0 1 DFAF C[C@]12C[C@@H]3C=C[C@H]1[C@@H](O)[C@]1(CO)[C@@H](CC14CCCC4)[C@@](O)(C3)C2 85547554 KPTCJWSMNFKKKN-XIUCFYNCSA-N 318.457 2.643 0 1 DFAF biogenic,in-vitro O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)OCc1ccccc1 45350633 DTGYQLDLIIBHHF-MRXNPFEDSA-N 322.364 2.666 0 1 DFAF CC1=CC[C@@H]2[C@@H](C)C[C@@H]3OC(C)(C)O[C@@]34[C@H](CO)CO[C@@H]1[C@@H]24 238771374 OCXMPIIXPZZNOJ-LJCQJWCWSA-N 308.418 2.506 0 1 DFAF O=C(O)c1cc(O)c2cc3c(cc2n1)-c1ccccc1[S@]3=O 299846625 HYNBUTDEGUXCCO-JOCHJYFZSA-N 311.318 2.786 0 1 DFAF Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1O2 473088006 HHGQVMIUKNLIBS-GOSISDBHSA-N 305.337 2.840 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cc(C=O)cc(C=O)c1)[C@@H](C2)C3=O 587446539 YSEUUXACXISAGL-KXBFYZLASA-N 322.316 2.809 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cccc(C)c21 587402472 YBCBKYJJPYDYNX-GOSISDBHSA-N 308.337 2.698 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1cnc(OC)s1)[C@@H](C2)C3=O 587453348 QGSWASXWUCVTLW-LKFCYVNXSA-N 303.339 2.649 0 1 DFAF CC(=O)N[C@H](Cc1nc2ccc(O)cc2[nH]1)c1ccc(C)cc1 587216743 LCJDKZAWYWLPOV-MRXNPFEDSA-N 309.369 2.997 0 1 DFAF CCOc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1C 587780224 PCWZCFVTOSCVQG-UHFFFAOYSA-N 302.359 2.721 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCOC1 587605808 BCYZSQWIPIWRJX-GYOIFBIXSA-N 312.321 2.759 0 1 DFAF COc1ccc([C@H]2NCCc3c(C(=O)O)cccc32)c(OC)c1 963136107 YFNUIGWIZGHXLM-KRWDZBQOSA-N 313.353 2.637 0 1 DFAF COCCC(=O)N1CCC[C@H](C(=O)c2ccccc2SC)C1 12057560 CKICHQQGDQAREF-ZDUSSCGKSA-N 321.442 2.866 0 3 DFAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccc2ccccc12 17352228 DGCDMTSCHBCWDX-FXUDXRNXSA-N 311.337 2.657 0 1 DFAF N#CN1CC[C@H](NC(=O)Nc2cccc(Cc3ccccc3)c2)C1 1857544370 ZLVROHQQCMMBIY-SFHVURJKSA-N 320.396 2.954 0 1 DFAF O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cccc21 6718567 OPHVRMBDDUQBHY-UHFFFAOYSA-N 323.761 2.628 0 1 DFAF O=Cc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO)cc1 7992138 PCWIBNQXCAFCDB-FHWLQOOXSA-N 310.349 2.935 0 1 DFAF CN1C(=O)c2ccccc2[C@@H](CC(=O)c2ccc(F)cc2)C1=O 29342678 CMTZKBGGUDQUGR-OAHLLOKOSA-N 311.312 2.795 0 1 DFAF Cc1cc(O)n2nc(CNc3cc(Cl)ccc3C)nc2n1 21525686 VSKICWWEJKFDOV-UHFFFAOYSA-N 303.753 2.712 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](O)C=CCC[C@@H]1OC(C)=O 2356417099 QHXMFFURBASZNH-OEAJRASXSA-N 312.406 2.757 0 1 DFAF COc1ccc([C@H]2COc3cc(OC)c(O)cc3[C@H]2O)cc1 2356473750 OWZQLGWYJGXUMM-CXAGYDPISA-N 302.326 2.619 0 1 DFAF Cc1ccc2nc(CO[C@H]3CN(C4CCC4)C[C@@H]3F)[nH]c2c1 2356487916 RNLJAPVLHKLWRY-BBRMVZONSA-N 303.381 2.963 0 1 DFAF NNc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1 71295766 JKYHDSFWUDAGSR-UHFFFAOYSA-N 302.341 2.768 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)N2 71333340 KBQYUSHZGAYDMU-QASXUOTGSA-N 317.429 2.646 0 1 DFAF O=C(Nc1c(O)n[nH]c1-c1ccc2c(c1)OCO2)c1ccccc1 72134845 IPGPKIORYGNCCS-UHFFFAOYSA-N 323.308 2.763 0 3 DFAF CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 148614046 PNCIDFREJJEVBL-UHFFFAOYSA-N 309.329 2.539 0 1 DFAF COc1cc2c(cc1/C=C/C=C/C(=O)N1CCCC1)OCO2 238745429 JKSXODVEENISMT-YPCIICBESA-N 301.342 2.616 0 1 DFAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(C)c(OC)c1 621475183 RNQNAHILQXHSKV-BSHRGCEOSA-N 306.387 2.810 0 1 DFAF Fc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1F 587129291 WGMQJZKUEFJJMB-UHFFFAOYSA-N 322.225 2.883 0 1 DFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)O[C@@H](C)[C@H]1C 587483619 FZQCUGZRQVIHGZ-KEYDSSBGSA-N 304.342 2.630 0 1 DFAF Clc1ccc(Br)nc1-c1nc2cnncc2[nH]1 587005487 XIJHQMINGZPYBP-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF COC(=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806524 JVASSPOPTRITEK-WPPNPWJKSA-N 316.170 2.511 0 1 DFAF COc1ccc2c(C(=O)NC(C)C)cc(-c3cnn(C)c3)nc2c1 19720596 PISLALHFESIGSN-UHFFFAOYSA-N 324.384 2.782 0 1 DFAF CC(C)c1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1 13808435 YDWWWOXVUBQVKL-RYIMYRPNSA-N 305.374 2.716 0 1 DFAF CC[C@H](C)NC(=O)CN1C(=O)[C@H](CC)Sc2ccccc21 220026 WFKAWVDIHYILGQ-AAEUAGOBSA-N 306.431 2.819 0 3 DFAF O=C(OCCNc1c(F)c(F)nc(F)c1F)c1ccccc1 4266072 BSWYUBOONDHUPN-UHFFFAOYSA-N 314.238 2.907 0 1 DFAF CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C 56757927 CWDMLSUBWFNYMH-WMZOPIPTSA-N 317.433 2.944 0 1 DFAF C/C(=C\c1nsc(NC[C@H]2CCCO2)n1)Nc1cc(C)on1 103947270 LRMGKHOBSRSUGN-OALRPVAKSA-N 321.406 2.898 0 1 DFAF C[C@@]1(C(=O)Nc2cccc3cccnc23)CCN1C(=O)CC1CC1 61929008 JBTLGBFEBWKNHW-IBGZPJMESA-N 323.396 2.964 0 3 DFAF CC[C@@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@H]1C=CCCN1 27187217 HXSNICNYKHQFIP-ZIAGYGMSSA-N 319.401 2.862 0 1 DFAF O=C(Nc1ccc(F)cc1)N1Cc2ccccc2-n2nncc2C1 61924165 WZPKFOABYVOMIV-UHFFFAOYSA-N 323.331 2.954 0 3 DFAF COC1=C(O)[C@H](O)C=C2O[C@@H](c3ccc(OC)cc3)C=C[C@@H]21 2356853577 RHORJJQIUJRVCO-BFHYXJOUSA-N 302.326 2.613 0 1 DFAF O=S1(=O)NCCCN1Cc1cccc(Oc2ccccc2)c1 72118870 RFFXSWSTTOEYSY-UHFFFAOYSA-N 318.398 2.519 0 1 DFAF COc1cc2c3c(c(C(C)=O)c(C)c(O)c3c1OC)OCO2 15263105 JBCKGCYMPSIBNE-UHFFFAOYSA-N 304.298 2.802 0 1 DFAF biogenic O=C(COc1ccccc1)N(C[C@H]1CCCN1)c1ccccc1 40950601 JZIHWJPMYSSWHE-MRXNPFEDSA-N 310.397 2.851 0 1 DFAF O=P(O)(O)COc1cc(F)c(F)c2c1-c1ncsc1C2 45351292 RXEOTIDNKYYJQV-UHFFFAOYSA-N 319.225 2.507 0 1 DFAF COc1cc(N[C@H](C)CCCNC(=O)NO)c2ncccc2c1 43015988 NMEOTXVTXSBXIL-LLVKDONJSA-N 318.377 2.512 0 1 DFAF C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCCC2 40421108 WYFSZAHECAHNFL-MRVPVSSYSA-N 312.207 2.599 0 1 DFAF COc1cc([C@@H]2[C@@H](C)C=C[C@H]3[C@H](O)CCC[C@H]32)oc(=O)c1C=O 139808306 SSSAXSWSFJNJIO-GCXGIZPZSA-N 318.369 2.528 0 1 DFAF CC(C)c1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1 96906991 WHTGOQGVJMWYJM-UHFFFAOYSA-N 316.401 2.909 0 1 DFAF Nc1nc(-c2ccc(C(F)(F)F)cc2)cc(N2CCOCC2)n1 98209080 XZLXJMNYYMKDDT-UHFFFAOYSA-N 324.306 2.581 0 1 DFAF in-vitro c1ccc(-c2ccc([B@-]3(c4ccccc4)NCCO3)cc2)cc1 261189371 YOIUSSNXEXGLRW-OAQYLSRUSA-N 300.190 2.530 0 1 DFAF Cn1cc(-c2ccc3nnc(-c4ccc5c(c4)OCO5)n3c2)cn1 653760706 QPZCEXAHWDCAJZ-UHFFFAOYSA-N 319.324 2.526 0 1 DFAF CC[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587829619 RNDKABYNYAJQPY-UHLUBPPHSA-N 316.170 2.812 0 1 DFAF FC(F)c1c(-c2nc3cc(Cl)ncc3[nH]2)cnc2ncnn12 587128822 RHICOWWDFHIGDT-UHFFFAOYSA-N 321.678 2.654 0 1 DFAF CCOC(=O)C(C)(C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398666 GDGQZCTYQCKHCC-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF Nc1ncnc2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc12 587061595 VXUOUQIQGNYYMI-UHFFFAOYSA-N 312.720 2.911 0 1 DFAF CCNC(=O)CCc1nc2ccc(Br)c(F)c2[nH]1 587230431 JDVBUVCWIXDPBJ-UHFFFAOYSA-N 314.158 2.533 0 1 DFAF Cn1cnc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587576499 JEWMRTFSPGNNBB-CRAIPNDOSA-N 322.320 2.829 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1sccc1C(=O)O)[C@@H](C2)C3=O 587453860 UYZROAAIBXRMOI-IINYFYTJSA-N 316.334 2.944 0 1 DFAF NC(=O)c1[nH]cnc1-c1ccc(Cl)c(Br)c1 14960912 IRCCCXMUSJGSMV-UHFFFAOYSA-N 300.543 2.592 0 1 DFAF O=C(Nc1ccccc1)c1[nH]c2cccc3c2c1CCNC3=O 13491965 QKNOJBQUFNZCJE-UHFFFAOYSA-N 305.337 2.706 0 1 DFAF CN1CCc2cc3c(c4c2[C@@H]1Cc1ccc2c(c1-4)OCO2)OCO3 14618841 KHTXSFOJUTYJHN-LBPRGKRZSA-N 323.348 2.896 0 1 DFAF biogenic,in-vitro COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)c(O)c1 14759000 FFQUCBRHHMKGND-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF endogenous,in-man Cn1cc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)cn1 1857615867 VCLUOOORFRCCSD-UHFFFAOYSA-N 307.332 2.860 0 1 DFAF CC(C)NC(=O)OCc1ccccc1COC(=O)NC(C)C 29220048 SWRYTIJJCLWOMQ-UHFFFAOYSA-N 308.378 2.956 0 1 DFAF CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@H](C2)N3)c2ccccc21 101514805 PVLJAKPVNWWVDA-CHWSQXEVSA-N 312.417 2.630 0 1 DFAF C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 2356639000 ACXNWFRSEGWJGF-BWOCUCJPSA-N 306.446 2.930 0 1 DFAF CC(=CC(=O)O)C=C(C)CCCCCC[C@H]1OC(=O)[C@@H]1CO 2356817255 DJCXVFBEHFTGPG-HUUCEWRRSA-N 310.390 2.838 0 1 DFAF CCN(CC)C[C@H](O)CN1CCCCc2nc(C)c(C)cc21 34148528 VQHYOMIUFSIFSY-INIZCTEOSA-N 305.466 2.544 0 1 DFAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)O 82082231 XYZRUEOPLSEDKM-LBPRGKRZSA-N 319.386 2.726 0 1 DFAF COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1O 40950619 UDPWTADYMOHCIH-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF COC(=O)c1cc2cc(NC(=O)c3ccccc3C)cnc2[nH]1 146783565 NSRFIEYUXOOISZ-UHFFFAOYSA-N 309.325 2.910 0 1 DFAF CC(=O)Nc1cc(-c2nc3cc(C(=O)O)ccc3o2)ccc1O 473110128 VGZJCPODYDTPMO-UHFFFAOYSA-N 312.281 2.857 0 1 DFAF O=S(=O)(NC1CCCC1)c1ccc2[nH]c3cnccc3c2c1 473122098 IPMCZHHSSQWXQO-UHFFFAOYSA-N 315.398 2.937 0 1 DFAF Cc1cccc(C(=O)N2C[C@H]3CCN(c4cccnc4)C[C@@H]3C2)c1 299841833 ZPTKNFQNGXAKOY-QZTJIDSGSA-N 321.424 2.989 0 1 DFAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccnc(OC)c3[nH]2)cc1 587935834 JNGZAJNLMGDWTL-BMIGLBTASA-N 313.357 2.812 0 1 DFAF Cc1cncc2nc(CCNC(=O)OCc3ccccc3)[nH]c12 587228785 YEWZSMDDTWSTGR-UHFFFAOYSA-N 310.357 2.735 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CCCNC1=O)CC2=O 587479460 CBHGXLMYTIAIHX-SCLBCKFNSA-N 317.385 2.595 0 1 DFAF Oc1nc2cc3nc(C(C[C@@H]4CCCN4)=C(F)F)[nH]c3cc2[nH]1 587089028 WCOHFHDJHARCHP-ZETCQYMHSA-N 319.315 2.895 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@H]1N(C)C)N(C)[C@H](C)C2 962559267 BQUCKIPRGWZQQZ-VVFCZOMOSA-N 318.461 2.890 0 1 DFAF CCc1nccc([C@@H]2NCCc3cc4cccc(OC)c4nc32)n1 963056097 KZLQOZAOSKVAIL-IBGZPJMESA-N 320.396 2.831 0 1 DFAF COc1cc(Cl)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1 150014195 IRVWWOUMOANUBX-LBPRGKRZSA-N 320.780 2.543 0 1 DFAF CCC(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 201464429 VFNQOUQSCDHZQZ-KRWDZBQOSA-N 314.429 2.829 0 3 DFAF O=C1Cc2c(ccc3c2O[C@H](CNCc2ccccc2)CC3)N1 3952266 NPATVCXCHCPFCB-HNNXBMFYSA-N 308.381 2.665 0 1 DFAF CCCN(CCOC)c1ccc2[nH]c(=O)c([C@@H](C)CC)nc2n1 2497887 XIMUFRVWQYQGRC-LBPRGKRZSA-N 318.421 2.694 0 1 DFAF COc1cc2c(cc1I)[C@@H](C)CNCC2 28119629 IIXFGYNBVWNWNL-QMMMGPOBSA-N 317.170 2.549 0 1 DFAF CC(C)(C)OC(=O)NC[C@H](NO)c1c[nH]c2ccc(F)cc12 71334700 BXQQNKYKEHANIO-ZDUSSCGKSA-N 309.341 2.852 0 1 DFAF O=C1OCC=C1[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 13370274 JIWXMEPZBLBKIG-PXAZEXFGSA-N 308.381 2.960 0 1 DFAF biogenic NC(=O)c1cn(-c2ccc(F)cc2)c(Cc2ccccc2)cc1=O 73121087 TWNGKZFQXRPPSG-UHFFFAOYSA-N 322.339 2.666 0 1 DFAF in-vitro COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C 45354780 KXIZKURDZSSNBD-UHFFFAOYSA-N 302.359 2.855 0 1 DFAF Cc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1 222641029 VUXWOYPBQASCMM-UHFFFAOYSA-N 311.341 2.971 0 1 DFAF O=C1CCN[C@@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 49808249 CDXSSMFKKLDFOV-MOPGFXCFSA-N 323.392 2.624 0 1 DFAF COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1 95556449 UFWMPADLCCNCKA-UHFFFAOYSA-N 319.328 2.562 0 1 DFAF COc1cc2c3c(c1OC)[C@]1(C=C[C@@H](O)CC1)C[C@@H]3N(C)CC2 238782760 NOMYLKFWQVBRFB-TYILLQQXSA-N 315.413 2.585 0 1 DFAF O=C(O)c1cc(O)c2cc3c(cc2n1)-c1ccccc1[S@@]3=O 299846623 HYNBUTDEGUXCCO-QFIPXVFZSA-N 311.318 2.786 0 1 DFAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cncnc2[nH]1)C(C)(C)C 587204817 LZHBGENWLXSZOI-NSHDSACASA-N 319.409 2.835 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ncc(Cl)n1C)[C@@H](C2)C3=O 587422068 PBPPUUXKQKQFGA-XPTSAGLGSA-N 304.733 2.571 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@H](O)C2)N1 587832984 LRULIANNPTUKIJ-IPURGOFSSA-N 312.182 2.639 0 1 DFAF CS(=O)(=O)Nc1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1 586950782 MBAJPWSWRXTUTN-UHFFFAOYSA-N 323.324 2.880 0 1 DFAF Ic1cncc(-c2nc3cnccc3[nH]2)c1 587185649 VVSUUBQZTGVRQB-UHFFFAOYSA-N 322.109 2.625 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cccc(F)c21 587387826 XJAGZBNRYFQVQF-QGZVFWFLSA-N 312.300 2.529 0 1 DFAF CCOC(=O)[C@@](C)(OC(C)=O)c1cc2c3c(cccc3n1)CC2 587211347 DVYAUDYVHQIYBQ-SFHVURJKSA-N 313.353 2.675 0 1 DFAF COc1ccccc1OCCCCCCN1CCN(C)CC1 19944962 MZMLGTPXTGOVJO-UHFFFAOYSA-N 306.450 2.882 0 3 DFAF O=C(NC1CC1)c1csc([C@@H](O)c2cccc(Cl)c2)n1 1857605627 SOIANSKNPRGMDV-LBPRGKRZSA-N 308.790 2.770 0 1 DFAF FC(F)(F)c1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1 1857760413 GZGMORZIUKXWJK-OAHLLOKOSA-N 323.318 2.912 0 1 DFAF C[C@]1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1ccco1 427028 MYBFEGSKAIZOEX-QGZVFWFLSA-N 304.390 2.610 0 1 DFAF CC(C)CC(=O)N[C@@H](C)c1onc(-c2cccnc2)c1C(=O)O 2356302333 RXFMVGUPTLVBCQ-JTQLQIEISA-N 317.345 2.658 0 1 DFAF O=c1c(-c2ccc(F)cc2)nc2cncnc2n1-c1ccccc1 4238644 KFIWUXVSYNYXIU-UHFFFAOYSA-N 318.311 2.982 0 1 DFAF Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(N)=O)cc1 67775904 WSSDUKSLOYEGIP-UHFFFAOYSA-N 318.760 2.765 0 1 DFAF O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1 28120961 FOFCGHAJCKNMQO-UHFFFAOYSA-N 308.388 2.591 0 1 DFAF O=C(C=C[C@@H]1C=CC(O)=C(O)C1)NCCc1ccc(O)cc1 2356556484 CBJQJJYINXAYBM-ZDUSSCGKSA-N 301.342 2.511 0 1 DFAF CCCNC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1C 72109073 AXGOMSKWSVKSPC-XFXZXTDPSA-N 322.206 2.618 0 1 DFAF Clc1cccc(-c2cnc(N3CCOCC3)nn2)c1Cl 45350854 JPCUZGQNFRVJEY-UHFFFAOYSA-N 311.172 2.682 0 1 DFAF COc1ccc(-c2cc(NC3CC3)ncn2)c(OC)c1OC 82160617 HKKSLSDPZGSBJB-UHFFFAOYSA-N 301.346 2.744 0 1 DFAF O=C(NCC1CC1)c1cnc(N2CCCC2)nc1-c1ccccc1 82132973 WUDSQNOSZPKYPK-UHFFFAOYSA-N 322.412 2.884 0 1 DFAF O=S(=O)(Nc1cc(F)cc2cccnc12)c1ccccn1 141818636 OZHHDVJWTTVOPB-UHFFFAOYSA-N 303.318 2.570 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)nnn3C)O2 587391956 POWBLGAJNZAPSB-MRXNPFEDSA-N 308.341 2.565 0 1 DFAF Oc1nc(O)c2cc([C@H]3CCOC3)c(-c3ccccc3)nc2n1 587563634 UPTPWGZMUPURCM-NSHDSACASA-N 309.325 2.607 0 1 DFAF COC[C@H](C)NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876652 SKZUHFSFHAHEHH-QMMMGPOBSA-N 307.350 2.552 0 1 DFAF COc1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2cn1 587057714 QSBUYTQENAVAAQ-LLVKDONJSA-N 302.765 2.862 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2cccc(C(=O)O)c2[nH]1 587238665 FWFUGJAUHPQKDG-UHFFFAOYSA-N 310.313 2.727 0 1 DFAF COc1ccc([C@H]2CC(=O)Oc3ccc(O)cc32)cc1OC 199128738 KHSMGTGMAKODQR-GFCCVEGCSA-N 300.310 2.850 0 1 DFAF CO[C@@H]1/C(=C\C(=O)OC(C)(C)C)c2ccccc2N1C(C)=O 5602180 IRCKRCCRIQIAQM-IVOILVROSA-N 303.358 2.751 0 1 DFAF N=C(NCc1ccc(O)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1 1857554356 VWTWBCNKJFYWSF-KRWDZBQOSA-N 323.396 2.650 0 1 DFAF O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1ccc(F)cc1 1857580152 GRFVWBPODNTVJS-DLBZAZTESA-N 316.351 2.840 0 1 DFAF CC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@]1(C)O 1857630508 OIIOHRFMZLWLTK-AHMROAQXSA-N 308.418 2.888 0 1 DFAF CC(C)(C)C(=O)N1C[C@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356341698 UUBGAFHAYYSJQS-SMDDNHRTSA-N 320.364 2.939 0 1 DFAF Cc1ccc([S@@](N)(=O)=NC(=O)Nc2ccc(O)cc2)cc1 102785258 XBLODUCVMKJZJN-NRFANRHFSA-N 305.359 2.633 0 1 DFAF CCS(=O)(=O)NC[C@@H](c1ccccc1)N1CCCCCC1 58511934 XJZNFCWNRLQLQL-INIZCTEOSA-N 310.463 2.543 0 1 DFAF CCSc1nc(SC)nc2c(Br)cnn12 26503117 XTLQXCGGZNZUFB-UHFFFAOYSA-N 305.226 2.721 0 1 DFAF C/C=C(/C)C(=O)O[C@@H]1c2cc(C(C)=O)ccc2O[C@@H]1C(C)(C)O 34075164 FQXIHYUDYIZZGU-UTHSDXRISA-N 318.369 2.972 0 1 DFAF biogenic,in-vitro COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O 72113458 MSBRYHZHOXWBPK-UHFFFAOYSA-N 311.293 2.760 0 1 DFAF O=C(O)C(=O)CC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2 40548278 RGEDJPQWLKDMDY-UHFFFAOYSA-N 320.297 2.673 0 1 DFAF CC1(C)C=C(c2nc3cc(C(N)=O)ccc3[nH]2)CC(C)(C)N1O 40898813 HZHBLVYJOZTGEK-UHFFFAOYSA-N 314.389 2.697 0 1 DFAF Nc1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O 199911642 BETJKSXUMMGFBT-UHFFFAOYSA-N 314.348 2.982 0 1 DFAF CCCc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1 84614550 CFMYMIWNISMQCL-OAHLLOKOSA-N 318.442 2.995 0 1 DFAF C/C=C1\CO[C@@H](O)[C@H]2[C@@H]3Cc4c([nH]c5ccccc45)[C@H](C[C@@H]12)N3C 238760149 FEDYHEMKHJSLQB-GSTXWVOCSA-N 324.424 2.997 0 1 DFAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC4(CC4)[C@@H]1C[C@H]23 238780853 NHDXLNPHEZXBTQ-IAMHBRQHSA-N 322.408 2.665 0 1 DFAF Cc1ccc(S(=O)(=O)Oc2cc(-c3ccccn3)[nH]n2)cc1 653880649 CJCAOSGALKGHIF-UHFFFAOYSA-N 315.354 2.548 0 1 DFAF COc1ccc(C=O)c2cc(-c3nc4cc(N)c(N)cc4[nH]3)oc12 586902621 AQBBBDQXIFJKBN-UHFFFAOYSA-N 322.324 2.962 0 1 DFAF C[C@@]1([C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587530528 CWKDKRSRQXUQHG-KSSFIOAISA-N 300.354 2.852 0 1 DFAF COc1ccc(/C=C\Cc2nc3cc(N)ncc3[nH]2)c(OC)c1 587930685 UIYSFXBVIBOUAW-ARJAWSKDSA-N 310.357 2.813 0 1 DFAF CC1(C)C[C@]2(CC(=O)N1)CC(=O)c1ccc3c(c1O2)CCCC3 587524695 LKEISASCKPFZNW-LJQANCHMSA-N 313.397 2.958 0 1 DFAF Oc1nc(O)c2cc(C3CCCCC3)c(-c3ncccn3)nc2n1 587556557 WHHONSLZGPYEMT-UHFFFAOYSA-N 323.356 2.941 0 1 DFAF N=c1[nH]cc2nc(Cc3ccccc3-c3ccccc3)nc-2[nH]1 587958405 ANLCWXPUUMGTPA-UHFFFAOYSA-N 301.353 2.975 0 1 DFAF Cc1cc2c(cc1C)-c1nc3nc(O)nc(O)c3cc1CCO2 587563286 QTRYVMQLXVKSAM-UHFFFAOYSA-N 309.325 2.655 0 1 DFAF O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)cc1 14945999 PDWYDOXDYRHDSC-UHFFFAOYSA-N 314.728 2.525 0 1 DFAF N#CN1C[C@@H](F)[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1 1857543875 WRBSFUBMHNGAHZ-IAGOWNOFSA-N 309.344 2.587 0 1 DFAF O=C(O)/C=C/C[C@H]1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 1857547705 OQZUXJCULSDFGH-AAMHRNTLSA-N 324.332 2.885 0 1 DFAF O=C(NCc1ccco1)c1ccc(-n2cnc3cccnc32)cc1 6900620 BQSKITLUABDUCH-UHFFFAOYSA-N 318.336 2.944 0 1 DFAF NC(=O)C(CCn1ccnc1)(c1ccccc1)c1ccccc1 29481776 NONWQRRLZPDXTD-UHFFFAOYSA-N 305.381 2.745 0 1 DFAF O=C1c2c(-c3ccc(O)cc3)ccc3cccc(c23)[C@H](O)[C@@H]1O 100825026 HQIRTAPJDZWJHS-HKUYNNGSSA-N 306.317 2.803 0 1 DFAF endogenous,in-man COc1cc(N)c(Cl)cc1C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 100785865 VDLFLQBJZNAEDS-UWVGGRQHSA-N 324.808 2.713 0 1 DFAF O=C1c2ccc3ccccc3c2C(=O)N1[C@H]1CN2CCC1CC2 29335631 IJXPPGBIYBCBLS-INIZCTEOSA-N 306.365 2.530 0 1 DFAF O=c1c2ccccc2nc2n1Cc1cc3cc(O)ccc3nc1-2 28874412 IOPTYTOIBSWEHF-UHFFFAOYSA-N 301.305 2.679 0 1 DFAF O=C1OCC(OCCNC2CCCCC2)=C1c1ccccc1 72173622 JMDIDWMKFMCDHP-UHFFFAOYSA-N 301.386 2.893 0 1 DFAF CC[C@H](C(N)=O)N1C[C@H](c2ccc(Cl)cc2Cl)CC1=O 34019815 SIINUMCWSCWIFL-PRHODGIISA-N 315.200 2.573 0 1 DFAF CC(=O)C1=COC[C@@H]2[C@@H]1C[C@H]1N[C@@H]2Cc2c1n(C)c1ccccc21 14417364 ZWMUESOHEAZCPY-BNEJOLLZSA-N 322.408 2.873 0 1 DFAF biogenic NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCNC4)cc3)nc12 49068899 RJIYGYHNEKRSTG-CQSZACIVSA-N 320.396 2.796 0 1 DFAF CCSCCNc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82203181 ASPMFNTWVJLCOL-STQMWFEESA-N 310.467 2.564 0 1 DFAF C[C@H]1Nc2c(-c3cccc(N)c3)cc(Cl)cc2S(=O)(=O)N1 84727042 AKAOQMVMBCNBMJ-QMMMGPOBSA-N 323.805 2.639 0 1 DFAF c1nc(NCC2CC2)c2nc(C3CC3)n(C[C@@H]3CCCO3)c2n1 82185283 BLNKXHGWGBHKSF-ZDUSSCGKSA-N 313.405 2.705 0 1 DFAF COc1c(C)cnc(Cn2ccc3c(Cl)nc(N)nc32)c1C 95563957 LHLULKGITMTJMB-UHFFFAOYSA-N 317.780 2.736 0 1 DFAF CC1(C)C(=O)[C@H](O)[C@]2(C)[C@@H]1CC[C@]13C=C[C@@](C)(C1)C(=O)C[C@H]23 257389749 BSGGRZQAABTTBE-KFWKWWRKSA-N 302.414 2.914 0 1 DFAF endogenous,in-man Cc1sc2ncnc(SCC(=O)O)c2c1Br 653735666 MOVLEWGBENPEEB-UHFFFAOYSA-N 319.205 2.939 0 1 DFAF COc1ccc(CCCc2nc3cc(N)ncc3[nH]2)c(OC)c1 587929066 PBYAPRKKSUAVSQ-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF NCc1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 587245925 HELYLKXTYRWUMT-UHFFFAOYSA-N 303.163 2.846 0 1 DFAF COc1ccc(OC)c(-c2nc3cnc(Cl)[nH]c-3n2)c1OC 587799391 YPYJQSUZIPELIT-UHFFFAOYSA-N 320.736 2.651 0 1 DFAF NC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332926 GODACWBJFFPXLZ-OKZIQPOMSA-N 313.328 2.750 0 1 DFAF CCNC(=O)CCc1nc2cc(Br)cc(C)c2[nH]1 587231139 STGDZAFKSIVEOL-UHFFFAOYSA-N 310.195 2.703 0 1 DFAF CCNC(=O)CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587231055 RHSWXOWNMBGUCP-UHFFFAOYSA-N 303.259 2.790 0 1 DFAF CCc1cc(O)n2nc(NCc3ccc(SC)cc3)nc2n1 15668965 HRFPTKICPJJXBH-UHFFFAOYSA-N 315.402 2.726 0 1 DFAF CC1(N=c2nc(-c3c(F)cncc3F)[nH]c3cnccc23)CC1 1857569833 AGKTWDJQRYARQH-UHFFFAOYSA-N 313.311 2.751 0 1 DFAF COc1ccc(Nc2nc(Nc3cn[nH]c3)ncc2F)cc1 1857608087 OQVDHUPSWVMVHE-UHFFFAOYSA-N 300.297 2.835 0 1 DFAF Cn1cc(C(=O)N2CCCCC2)c2c3ccccc3n(C)c2c1=O 423574 QGNUQDRVLNFKMI-UHFFFAOYSA-N 323.396 2.656 0 1 DFAF CC(C)N1CCC(Oc2ccc(CN3CCOCC3)cc2)CC1 6717050 AYEMHSJPBSPTSA-UHFFFAOYSA-N 318.461 2.770 0 1 DFAF in-vitro Oc1ccc(Br)cc1C1=C[C@@H](c2cccnc2)NN1 8418204 VFLXTFBJXGEKGT-LBPRGKRZSA-N 318.174 2.740 0 1 DFAF C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(N)=O 28711469 JAJNPDROJVQSPW-LBPRGKRZSA-N 318.804 2.882 0 1 DFAF in-vivo CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](N)CC)n1 27520477 AMQJNDVOPACRBM-ZBFHGGJFSA-N 312.417 2.730 0 1 DFAF Cc1ccccc1-c1nc2nc(C3CCOCC3)cc(O)n2n1 23398964 PDLBTUMUKIEQIC-UHFFFAOYSA-N 310.357 2.699 0 1 DFAF CCCCN1CCC(CNC(=O)c2ccc(N)c(OC)c2)CC1 64540475 FWRJFKXIMSGSCB-UHFFFAOYSA-N 319.449 2.519 0 1 DFAF O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N1CCOCC1 20848104 GQPKJKLKIYOUAJ-MRXNPFEDSA-N 322.836 2.772 0 3 DFAF CCN(CC)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C 27443634 OSPTZMBDYKZRKQ-WMZOPIPTSA-N 317.433 2.896 0 1 DFAF CNc1ccc([C@@H]2CCn3c2nc2c(OC)cccc2c3=O)cc1 14697033 ORDAGAUHXYUIFA-AWEZNQCLSA-N 321.380 2.982 0 1 DFAF biogenic COc1ccc(C(=N)N)cc1-c1cc2ccc(C(=N)N)cc2o1 45484784 CKXCRWWIJCUZSX-UHFFFAOYSA-N 308.341 2.677 0 1 DFAF COc1cc2c(cc1C)C(=O)C[C@@H]1C2=CC(=O)[C@@H](O)C1(C)C 15147418 BTDAOPUGXVSATO-CXAGYDPISA-N 300.354 2.559 0 1 DFAF biogenic C[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO 40423519 UKNWQIREDRCBQI-IUIGPBDMSA-N 306.446 2.932 0 1 DFAF CCCN(CCC)c1nc(N2CCNCC2)c2ccccc2n1 95771788 BHVFEFOMNRUGLC-UHFFFAOYSA-N 313.449 2.666 0 1 DFAF Oc1nc(=S)[nH]c2c(-c3ccc(Br)cc3)cnn12 96922738 GPHKIRHCXZIUBJ-UHFFFAOYSA-N 323.175 2.922 0 1 DFAF O=C(Nc1cc[nH]n1)Nc1cccc2c1[C@H]1CCCCN1C2=O 95572243 LDICMBYRLCNQPK-GFCCVEGCSA-N 311.345 2.735 0 1 DFAF CN1C2=N[C@H]3C=CC=C[C@@H]3C2=C(N2CCOCC2)c2ccccc21 98083500 PVWHKOLLFFTOPH-HOCLYGCPSA-N 319.408 2.703 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1sc(N)nc1C)[C@@H](C2)C3=O 587452694 SUKQZUXATCSOKB-QFYYESIMSA-N 316.382 2.705 0 1 DFAF CC(=O)OC[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400732 NZPFYHXEOYIBKS-KRWDZBQOSA-N 305.374 2.890 0 1 DFAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)N(C)C[C@@H]1C)[C@@H](C2)C3=O 587435398 GCOMVRIIZZTODK-WZTYKQCMSA-N 301.386 2.542 0 1 DFAF N[C@@H](c1nc2c(Cl)c(Br)cnc2[nH]1)C1CC1 587255334 DTPMVCROQUFUAX-SSDOTTSWSA-N 301.575 2.784 0 1 DFAF Clc1c(-c2nc3cnncc3[nH]2)ccnc1Br 587006191 AIOALBWFJGXYCQ-UHFFFAOYSA-N 310.542 2.831 0 1 DFAF COc1cc2c3c(c1)O[C@H](c1ccc4c(n1)NCCC4)[C@@H](C2)C3=O 587440846 QYVDRCKSMCKHRA-UGSOOPFHSA-N 322.364 2.937 0 1 DFAF Nc1cc(C(=O)O)cc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587249211 JHAXJXFNBSVYSH-UHFFFAOYSA-N 306.684 2.698 0 1 DFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC=Cn3ncnc32)N1 962948946 OSEHMTLDPACNHY-XIKOKIGWSA-N 305.385 2.802 0 1 DFAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]1N(C)C)N(C)[C@@H](C)C2 962559257 BQUCKIPRGWZQQZ-IYJAJMOOSA-N 318.461 2.890 0 1 DFAF O=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2c1ccc([N+](=O)[O-])cc1 168428561 IQKIJGLYCRZSBZ-RHSMWYFYSA-N 308.293 2.825 0 1 DFAF CC(=O)CCCCCCCCCC[C@H]1CC[C@H](O)[C@@H](CO)N1 14680626 DPSQDOCBOUVEOW-KSZLIROESA-N 313.482 2.950 0 1 DFAF COc1cccn2nc(/C=C/c3nc(-c4ccoc4)cn3C)nc12 117870706 MINNYQKGICWYTN-AATRIKPKSA-N 321.340 2.902 0 1 DFAF CCN(CC)[C@H](c1cccs1)c1c(O)[nH]c(=S)[nH]c1=O 20851648 GAXXDLXGAJDJLC-SNVBAGLBSA-N 311.432 2.631 0 1 DFAF CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)C=CCC[C@@H]1O 2356588236 MIEWCUANQVMLSO-OEAJRASXSA-N 312.406 2.757 0 1 DFAF C[C@H](N)Cc1c2c(c(Br)c3c1OCCC3)OCC2 42888029 BDTCKVILHJNNEH-QMMMGPOBSA-N 312.207 2.599 0 1 DFAF CC(=O)O[C@@H](C)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1 199308833 HVIXFJUWWGYPPJ-WBVZEZCUSA-N 312.406 2.757 0 1 DFAF O=C(Cc1ccccc1Cl)N[C@@H]1CCOc2ncccc21 146666087 OKQSAKDWORMNCI-CQSZACIVSA-N 302.761 2.918 0 1 DFAF COC(=O)c1ccc(OC)nc1N(C)c1ccc(OC)cc1 95593622 QWDLCSZKZVQXPQ-UHFFFAOYSA-N 302.330 2.653 0 1 DFAF CC(C)(C)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21 95581332 AOUKAWSXGXFLGW-UHFFFAOYSA-N 311.345 2.559 0 1 DFAF NCc1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 587246925 YXMBIKTYBMNWAW-UHFFFAOYSA-N 303.163 2.846 0 1 DFAF COc1cc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2cc1OC 587248746 CWHYNDVSPKHINM-UHFFFAOYSA-N 313.313 2.528 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1 587962778 YKYKRGRQFCXTOA-UHFFFAOYSA-N 310.309 2.510 0 1 DFAF NC(=O)Nc1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1 587243433 LDZRNZYRKPQTRJ-UHFFFAOYSA-N 322.250 2.529 0 1 DFAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC(=O)C[C@@H](C(=O)O)C2 963229042 MVXGLPTYFYTEAW-MUKKUYKPSA-N 315.413 2.992 0 1 DFAF COc1cc2occ(-c3ccccc3O)c(=O)c2c(O)c1OC 14759034 HVYFRUIBILXVBU-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF biogenic,in-vitro Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4CC4)ncc23)ccn1 205444614 BVGSCRHHBGRHFR-UHFFFAOYSA-N 322.372 2.860 0 1 DFAF O=C(OCc1ccccc1)N1C[C@H](Cc2ccccc2)[C@@H](O)O1 1857577227 NZUSKRRKHSRGRZ-IRXDYDNUSA-N 313.353 2.748 0 1 DFAF O=C1C(=O)N(C(=O)NCCCCc2ccccc2)c2ccccc21 1857576238 OUVKHXWXDYJOQW-UHFFFAOYSA-N 322.364 2.948 0 1 DFAF CC(=O)OC[C@](O)(c1ccccc1)c1nc2ccc(C)cc2n1C 1857620487 CXLKJTICAJUWCO-IBGZPJMESA-N 324.380 2.681 0 1 DFAF NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 28711911 WELQTBDQZUFHMC-UHFFFAOYSA-N 316.304 2.988 0 1 DFAF in-vivo C[C@H](NC(=O)Cn1ccsc1=N)C12CC3CC(CC(C3)C1)C2 4144062 WQVNRLQPJZQUQO-GVMDUPDNSA-N 319.474 2.750 0 3 DFAF COc1ccc2c3ncn(CCCn4ccnc4)c(O)c-3nc2c1 101959267 ZDGBSRXJLCVYJL-UHFFFAOYSA-N 323.356 2.537 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1 100634098 RPBRKXHDLFDUJN-BETUJISGSA-N 309.373 2.507 0 1 DFAF O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1)CC2 27899333 RKHMTVPPDQEMGU-UHFFFAOYSA-N 313.445 2.748 0 1 DFAF C[C@H]1NC(NC[C@H]2COc3ccccc3O2)=Nc2ccccc21 29131004 SPAQCQRKVLKZDS-OLZOCXBDSA-N 309.369 2.768 0 1 DFAF CN(C)C(=O)Cc1c(-c2ccc(F)cc2)nc2ccc(F)cn12 211363136 ZGAAIHOMEBTXHT-UHFFFAOYSA-N 315.323 2.910 0 1 DFAF Cc1cncc(-c2cccc([C@@]3(C4CC4)NC(=N)N(C)C3=O)c2)c1 84597171 FJJHRLCGQGECLA-LJQANCHMSA-N 320.396 2.659 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 255252309 OFAZPSYXUKIJIK-LRLGXIPOSA-N 308.462 2.722 0 1 DFAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43CO)[C@@H]1CCC2=O 255214733 HEPGIRKFSVUQFI-PMIQAHKFSA-N 306.446 2.932 0 1 DFAF CNc1cncc([C@H]2CCCN2C(=O)c2ccc3c(c2)CCC3)n1 299851140 ZJYFKHCRVGUBJN-QGZVFWFLSA-N 322.412 2.984 0 1 DFAF CC(=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815926 RJDNVTXHHNACCJ-WPPNPWJKSA-N 300.171 2.927 0 1 DFAF FC(Br)(Br)c1nc2cccnc2[nH]1 587087644 SIUNACWEUAEFKX-UHFFFAOYSA-N 308.936 2.828 0 1 DFAF COC(=O)CCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440600 ACLYTBQQXGJOHO-UONOGXRCSA-N 318.369 2.935 0 1 DFAF CN(C)/C=C/[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571563 LZLOKTGAAGXPRH-KTMLPXRHSA-N 311.337 2.798 0 1 DFAF C[C@@H](Sc1ncccn1)c1nc2ccc(C(=O)O)cc2[nH]1 586962314 PYQHNTMLYTXKLQ-MRVPVSSYSA-N 300.343 2.904 0 1 DFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccnc(O)c2[nH]1 586915580 GBKCVYYPSBEENE-KPZWWZAWSA-N 323.352 2.880 0 1 DFAF Cc1noc(NS(=O)(=O)c2cccc3ccc(N)cc23)c1C 13602351 VNIWUSNBFHGNMD-UHFFFAOYSA-N 317.370 2.828 0 1 DFAF C[C@H](c1ccccc1)N1C(=O)C2(CCCC2)c2c1nc[nH]c2=O 13756622 SPLOAZKGDCVXMP-GFCCVEGCSA-N 309.369 2.690 0 1 DFAF CN(Cc1ccc2c(c1)OCO2)[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]2C[C@@H]2[C@@H]4[C@@H]3[C@H]12 169300544 SSQDVMAIIMMISV-RYLCYLBQSA-N 309.409 2.994 0 1 DFAF OC1(CNCc2ccnc(-c3ccc(C(F)(F)F)cc3)n2)CC1 204416103 NKKOYECPAHMSAX-UHFFFAOYSA-N 323.318 2.777 0 1 DFAF COc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1 13744871 KDZKARFVKQOTDJ-UHFFFAOYSA-N 323.443 2.689 0 1 DFAF CCC(CC)C(=O)Nc1c2c(nn1C(C)(C)C)C[S@@](=O)C2 212305 AVVVCGBJNLZVPJ-OAQYLSRUSA-N 311.451 2.775 0 1 DFAF Nc1c(C(=O)O)cnn1-c1ccnc2cc(C(F)(F)F)ccc12 2523097 QWBBYWMFGPRGOX-UHFFFAOYSA-N 322.246 2.720 0 1 DFAF O=C(NCCF)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O 58487822 FQCVKMJBEWJMHR-UHFFFAOYSA-N 324.355 2.818 0 1 DFAF CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@H](C)[C@@]21C 2356450609 BJZDFNTVEARZNU-BJNHWHJBSA-N 320.385 2.551 0 1 DFAF CCN(CC)C(=O)[C@@]1(c2csc3ccccc23)C[C@H]1CN 29042904 QIEUXXFCMLEYMI-SJCJKPOMSA-N 302.443 2.986 0 1 DFAF CCC1(CC)C(=O)N(C)C(=O)N(C)[C@@H]1Nc1ccc(OC)cc1 2356866790 WHJOCKLFNOLANU-AWEZNQCLSA-N 319.405 2.763 0 1 DFAF CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1 36387412 DJOUZVNXLPZATM-CZUORRHYSA-N 308.399 2.567 0 3 DFAF COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1cccc(N=O)c1 31861390 WAROSOGFGCWFCZ-ZDUSSCGKSA-N 317.301 2.727 0 1 DFAF CC(C)(O)[C@H]1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 36374675 DEXSJSJGCRBJHX-GOSISDBHSA-N 314.381 2.957 0 1 DFAF O=S(=O)(Nc1ccncc1NC1CCCC1)C(F)(F)F 49125082 OOKKNKJSQBQKDW-UHFFFAOYSA-N 309.313 2.698 0 1 DFAF NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCNC4)cc3)nc12 49068901 RJIYGYHNEKRSTG-AWEZNQCLSA-N 320.396 2.796 0 1 DFAF COc1ccccc1/C=C1\C(=O)NC(=O)N1Cc1ccccc1 40974580 ZLYYJMSAIJGKTD-RVDMUPIBSA-N 308.337 2.788 0 1 DFAF Cc1cc(NCc2ccccc2)nc(NCCN2CCCC2)n1 45352382 JXQNZVVKUDURDP-UHFFFAOYSA-N 311.433 2.905 0 1 DFAF Cc1ccc(-c2nc(C(=O)OC[C@@H]3CCCN3C)co2)cc1 82075018 JBEFPYFBCXDGNA-AWEZNQCLSA-N 300.358 2.901 0 1 DFAF O=P(O)(O)COc1cccc2c1-c1nc(Cl)sc1C2 45364310 DSVKVQVEGZNESX-UHFFFAOYSA-N 317.690 2.882 0 1 DFAF COC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084010 ADJSEPYXTNVMDD-NSHDSACASA-N 324.336 2.786 0 1 DFAF O=C1C(=O)N(Cc2ccc(-n3cccn3)cc2)c2ccccc21 299823742 TUDHKZOKSDFIRQ-UHFFFAOYSA-N 303.321 2.602 0 1 DFAF CCOC(=O)[C@@H]1C(=O)C[C@H](C(C)(C)C)N(N=O)[C@H]1C(C)(C)C 299846396 NVJYQDZZBOWRLL-JHJVBQTASA-N 312.410 2.951 0 1 DFAF CS(=O)(=O)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1 587252279 VHSDGLORTCRACZ-WTKPLQERSA-N 313.382 2.719 0 1 DFAF COc1cc2c3c(c1)O[C@@H](c1ccc4onc(N)c4c1)[C@@H](C2)C3=O 587431773 GGBFJCHQBGFSEL-SJCJKPOMSA-N 322.320 2.907 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nc(N)sc1C)O2 587414214 RIMGZEQSXDUMGF-HNNXBMFYSA-N 303.387 2.805 0 1 DFAF O=[S@](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)CC1CC1 586957981 BNXUBEDQVJKWAN-SFHVURJKSA-N 304.202 2.923 0 1 DFAF COc1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2cn1 587163139 MYWKHOAUBGNNPS-UHFFFAOYSA-N 314.320 2.677 0 1 DFAF CC(C)(C)c1[nH]c2cccc(F)c2c1-n1cc(C(=O)O)nn1 587636039 PCYJIIJOIGLLBD-UHFFFAOYSA-N 302.309 2.883 0 1 DFAF CCOc1ccccc1OCc1nc2c(Cl)ncnc2[nH]1 587780702 YXZVMDRWPPKWQW-UHFFFAOYSA-N 304.737 2.984 0 1 DFAF CCCCS(=O)(=O)N[C@@H](c1nc2c(C)ccnc2[nH]1)C(C)C 586933949 ZVHFLGVDFGKJHU-GFCCVEGCSA-N 324.450 2.683 0 1 DFAF O=C(NCc1ccc(F)cc1Cl)[C@H]1COc2ncccc21 205620448 HXOIZKMQBOLMEP-LBPRGKRZSA-N 306.724 2.667 0 1 DFAF COc1ccc(CN2C[C@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 2356291107 KKTRGGUNCLIGAL-WBVHZDCISA-N 324.380 2.669 0 1 DFAF CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1OC 28001830 FOSFTXSRYLGPJA-UHFFFAOYSA-N 320.414 2.932 0 1 DFAF N=C(c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1 27435598 RNGKRTMTPJJOTC-UHFFFAOYSA-N 306.369 2.659 0 1 DFAF COC(=O)[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@H]2[C@H]1O 66262047 SSTCVPPHLYKADK-PDCGBLAGSA-N 316.397 2.618 0 1 DFAF COc1ccc(C(=O)N2CCNc3ccccc3C2)c(OC)c1 21158048 JCZGFVQDBRCBGS-UHFFFAOYSA-N 312.369 2.772 0 1 DFAF CC1(C)CC(=O)[C@H](O)[C@@]2(C)[C@H]1CC[C@H]1[C@H]3C=C[C@@](CO)(C3)C[C@H]12 2356484158 KKTZGRHKRAHOHR-JJVOHOBASA-N 318.457 2.954 0 1 DFAF C[C@@]12[C@@H](O)C(=O)C[C@@](C)(CO)[C@H]1CC[C@H]1[C@H]3C=C[C@](C)(C3)C[C@H]12 2356582515 KVPJPZBIVPYZKT-JHPSJGNGSA-N 318.457 2.954 0 1 DFAF CC[C@]12CCCN3CC[C@]4(O)c5ccccc5N(C(=O)CC1)[C@]324 2356584436 DUUKAPWRHRHNBO-GBESFXJTSA-N 312.413 2.607 0 1 DFAF CNC[C@@H]1CCC[C@]12C[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)CCC[C@@]1(O)C2 2356727157 IOUDAGLGHSEPTG-RMVVIVTNSA-N 307.478 2.704 0 1 DFAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O)ccc1O 2356810191 AXDAHNFVRPHMBA-INIZCTEOSA-N 302.282 2.845 0 1 DFAF CC[C@H]1CC[C@H](CC(=O)OC)c2cc(S(=O)(=O)O)ccc21 2356844281 NTEVHCRIRQXHIY-WDEREUQCSA-N 312.387 2.867 0 1 DFAF CO[C@H]1CC=C2CCN3CCCc4cc5c(cc4[C@@]23C1)OCO5 6169885 SBKWDDFZATZPLR-HNAYVOBHSA-N 313.397 2.998 0 1 DFAF biogenic C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC[C@H](O)C[C@@]43C)[C@@H]1CC(=O)C2 238734501 FTLGXPIVXUBWLV-KFCJDHTLSA-N 306.446 2.930 0 1 DFAF O=C1[C@H]2C[C@@]34CCCN5C[C@@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@H]54 257530157 RFDVSXYPLPEIGZ-MNKYNPLUSA-N 306.409 2.566 0 1 DFAF CCOc1nn(-c2ncc(OC)cn2)c(C)c1Cc1ccccc1 299864557 MLUOLVMZKZJKPO-UHFFFAOYSA-N 324.384 2.969 0 1 DFAF COc1ncc(F)cc1-c1nc2cc(F)c(C(=O)O)cc2[nH]1 587175426 DJRKWSWBNFJGEA-UHFFFAOYSA-N 305.240 2.610 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncc[nH]1 587587078 FLZJADUMUVSJQH-CJNGLKHVSA-N 308.293 2.818 0 1 DFAF Nc1ccc([C@@]2(C3CC3)NCCc3c(C(=O)O)cccc32)cc1 963127938 YTNNBCHIWKMQFO-LJQANCHMSA-N 308.381 2.766 0 1 DFAF Cc1cc2c(cc1F)[C@H](CN1C(=O)c3ccccc3C1=O)NCC2 962094648 UCVJFLUODMIAKU-KRWDZBQOSA-N 324.355 2.617 0 1 DFAF NS(=O)(=O)c1ccc(Nc2ncc(-c3ccccc3)o2)cc1 13611271 OKFOIEMZTIOWQH-UHFFFAOYSA-N 315.354 2.733 0 1 DFAF in-vivo CNc1ccccc1C[S@](=O)c1nccn1-c1ccccn1 13746171 BROMWKUPZUWPON-JOCHJYFZSA-N 312.398 2.617 0 1 DFAF CN(C(=O)Cc1ccccc1N)[C@@H]1CCCC[C@H]1N1CCCC1 1657340 BVFUOYBDDLWVSR-QZTJIDSGSA-N 315.461 2.677 0 1 DFAF COCCCNC(=O)c1c(C(C)(C)C)noc1-c1ccoc1 2483395 KFHMUZDZEGGJOP-UHFFFAOYSA-N 306.362 2.998 0 1 DFAF Cc1cc(C)nc(CNc2nncc(-c3ccccc3C)n2)n1 12195003 SJKYPNUQFDISPO-UHFFFAOYSA-N 306.373 2.866 0 1 DFAF COc1c(O)c(OC)c2c3c1CCc1cc(O)cc(c1-3)CO2 15216523 VTBAWGQQXHUBOM-UHFFFAOYSA-N 300.310 2.773 0 1 DFAF biogenic COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@@H](Cc2ccccc2)N1 28867491 QTUPYWTZTWQBSD-HZPDHXFCSA-N 321.380 2.534 0 1 DFAF CC(C)(C)OC(=O)C1=NO[C@H](CCCC[C@H]2CCC(=O)O2)C1 40976530 LOWIXTSQXFFMFZ-NWDGAFQWSA-N 311.378 2.739 0 1 DFAF CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3occc3c2)cn1 49035570 KHXAHSQUXZAHQC-GJZGRUSLSA-N 306.369 2.783 0 1 DFAF CCCCN(CCCOC)C(=O)NCCCc1ccncc1 58598965 IISRBBUDDLANKG-UHFFFAOYSA-N 307.438 2.862 0 1 DFAF Cc1ccc(NC2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)N2)cc1 72110327 ITOTZLBIDAOTGK-ZSOIEALJSA-N 321.336 2.663 0 1 DFAF CC1(C)Oc2cc(OC(=O)c3ccc(O)cc3)ccc2C[C@H]1O 72170978 IVVPPZNDMGSKAD-MRXNPFEDSA-N 314.337 2.686 0 1 DFAF C[C@@H]1CCCN1c1ccc2[nH]c(=O)c(-c3ccccc3)nc2n1 82231383 HZALPAIJUDBPQU-GFCCVEGCSA-N 306.369 2.974 0 1 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccc(O)cc1 103521200 HDHWEFQAHOZMGY-XERWBJCMSA-N 317.341 2.813 0 1 DFAF Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1 168774083 KQNYEOHTECKCBG-UHFFFAOYSA-N 314.389 2.633 0 1 DFAF Cc1c(S(=O)(=O)NCc2ccccc2)[nH]c2ccccc12 203661487 XZVNTAPWQYGXFO-UHFFFAOYSA-N 300.383 2.955 0 1 DFAF CN1C(=O)[C@H](c2ccc(C#Cc3ccccc3)nn2)CC1(C)C 208565837 QTXZKHDIYJJYMU-INIZCTEOSA-N 305.381 2.601 0 1 DFAF Cc1ccc(N(Cc2nn[nH]n2)Cc2ccc(F)cc2F)cc1 473126624 UKNAQYOAAQODOW-UHFFFAOYSA-N 315.327 2.993 0 1 DFAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586905053 XUELMVXNPIZNTH-DAXOMENPSA-N 308.341 2.856 0 1 DFAF COc1cc2c3c(c1)O[C@@H]([C@H](OC)c1cncs1)[C@@H](C2)C3=O 587451828 KYWOMCAXVTYSRJ-AMKSKSKJSA-N 317.366 2.655 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1ccco1)CC2=O 587481070 MFXBNQBHEVHYOM-KRWDZBQOSA-N 316.309 2.883 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccn(C)n2)N1 587764189 OTWYTJRQMVPNJU-RTHLEPHNSA-N 324.197 2.945 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2COC2)N1 587836499 VYYLTHBKOTXTPJ-WPPNPWJKSA-N 300.171 2.810 0 1 DFAF COc1cc(C)c(OC)n1-c1nc(N2CCCCC2)ncc1F 587945113 KULCBNSMCXMKCM-UHFFFAOYSA-N 320.368 2.722 0 1 DFAF CC(=CCc1cc(C(N)=O)ccc1N)CCC(C)=C(C)CO 2356401028 RFDBKSVEWUBBHM-UHFFFAOYSA-N 302.418 2.965 0 1 DFAF CCCCC=CC=CC1=C[C@H]1C(=O)NCCCCCNC(=N)N 2356643001 BLSXMKODFOBQKY-MRXNPFEDSA-N 318.465 2.615 0 1 DFAF Cc1cccc(NC(=O)[C@@H]2NC(=O)C[C@H]2c2ccccc2)c1C 4928247 QOHAOSJBKPCKFH-MAUKXSAKSA-N 308.381 2.914 0 3 DFAF CC1=CC[C@H]2[C@H]3[C@@H]1OC[C@@H](CO)[C@]31OC(C)(C)O[C@H]1C[C@H]2C 2356409631 OCXMPIIXPZZNOJ-QVVCLOTDSA-N 308.418 2.506 0 1 DFAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 6067766 GUGSXATYPSGVAY-GCXXXECGSA-N 306.446 2.642 0 1 DFAF endogenous,in-man O=C1Cc2c(OCCNCc3cccs3)ccc(F)c2N1 26163010 JRUPYTLRKHUREA-UHFFFAOYSA-N 306.362 2.550 0 1 DFAF COc1ccc(N)c([C@H]2NCCc3cc(OC)c(OC)cc32)c1 27100215 DBBIFMPFUJVYFN-SFHVURJKSA-N 314.385 2.530 0 1 DFAF CCCCN(CC)c1nc(C(=O)OCC)nc2onc(C)c12 21646034 HZADXBKHXOLXAQ-UHFFFAOYSA-N 306.366 2.729 0 1 DFAF C[C@]12C[C@H](O)[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1CCCC[C@]31C 2356587647 SBJOWYOJYYFCNN-KMAHPJHPSA-N 306.446 2.930 0 1 DFAF CC(C)N1CCN(C(=O)N2CC=C(c3ccccc3)CC2)CC1 36188095 GWEUTRQRWSBHDR-UHFFFAOYSA-N 313.445 2.922 0 1 DFAF COC(=O)c1ccc(Oc2cc(C(=O)OC)ccc2O)cc1 14502232 CQCOTVWRFOWWDM-UHFFFAOYSA-N 302.282 2.758 0 1 DFAF biogenic O=C(CCCc1ccc(O)cc1)C[C@H](O)Cc1ccc(O)cc1 49114934 FVVGYGITSTZVGV-LJQANCHMSA-N 314.381 2.983 0 1 DFAF COc1cc2cn3c(cc-2cc1=O)-c1cc2c(cc1CC3)OCO2 40918086 AVIHUDKGYRIIAM-UHFFFAOYSA-N 321.332 2.914 0 1 DFAF CCCCC(=O)CCCCCCC[C@H]1CC[C@H](O)[C@@H](CO)N1 238742061 MIFRRGTXIZEERF-JQHSSLGASA-N 313.482 2.950 0 1 DFAF C[C@@H](NC(=O)[C@H]1CCN1C(=O)c1ccccc1)c1ccccc1 97134409 XXVFBLQDLFLKAP-RHSMWYFYSA-N 308.381 2.779 0 1 DFAF CC(=O)c1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587092984 CCYFTZCYNFYWKM-SSDOTTSWSA-N 313.279 2.895 0 1 DFAF COC(=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587806521 JVASSPOPTRITEK-FUXBKTLASA-N 316.170 2.511 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(CO)c1)[C@@H](C2)C3=O 587449426 JPEZZRAFLIPSRV-HNAYVOBHSA-N 310.349 2.850 0 1 DFAF CC[C@@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887692 HGGSIDLRSRLKSO-NHYWBVRUSA-N 307.419 2.717 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc[nH]1)O2 587397391 UWOUZHOKWGZNRP-KRWDZBQOSA-N 314.341 2.631 0 1 DFAF COc1cc2c(cc1OC)[C@H](c1cc(C)no1)N(C)[C@@H](C)C2 962571902 PFAGIZGMPMTOQH-APPDUMDISA-N 302.374 2.966 0 1 DFAF COc1ccc(SC(=S)NCCCC[S@@](C)=O)cc1 1857765303 FTIJPYMJZVWGBX-LJQANCHMSA-N 317.501 2.821 0 1 DFAF CCOC(=O)Nc1ccc(NCc2cccc(OC)c2)nc1N 1772656498 DYEZKTRGUWOMGK-UHFFFAOYSA-N 316.361 2.853 0 1 DFAF O=S(=O)(NCC1CC1)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 1772593785 GGQGDRQDDSXITL-GRDNDAEWSA-N 320.458 2.975 0 1 DFAF Cc1nn(-c2cccc(N)c2)c2oc3cc(O)ccc3c(=O)c12 12405807 NSRFCGVAMRWLHJ-UHFFFAOYSA-N 307.309 2.728 0 1 DFAF CC1(C)CC(=O)c2c(NCCO)sc(-c3cc[nH]n3)c2C1 13520405 ZVEAMPDMRPWSDL-UHFFFAOYSA-N 305.403 2.698 0 1 DFAF COc1cc2c(c(OC)c1O)-c1ccc(O)c(OC)c1CC2 14650686 IPMAKCYEUXFJTI-UHFFFAOYSA-N 302.326 2.889 0 1 DFAF biogenic O=C(NCc1ccco1)C1CCN(c2nc3ccccc3[nH]2)CC1 6739426 YFLDUBSLEQYLPU-UHFFFAOYSA-N 324.384 2.689 0 1 DFAF CC[C@H](C)C=C(C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356586119 MBDAHWFPBNSYRC-UNLTUULFSA-N 308.374 2.753 0 1 DFAF CC(C)[C@H]1CC[C@@H](C)[C@@H]2CC[C@@H](C)[C@@]3(O)[C@@H]2[C@H](O)C(CO)=C[C@@H]13 34032621 WVVCBUGDSFLEHX-SBNBNJMHSA-N 322.489 2.991 0 1 DFAF COc1c(O)cc2c3c1-c1ccccc1C[C@@H]3N(C(N)=O)CC2 13481255 REIOFFRKHKBYPU-ZDUSSCGKSA-N 310.353 2.602 0 1 DFAF biogenic COc1cc(COc2cc(O)cc(OC(C)=O)c2)cc(OC)c1 71329035 VNVYGPWGLFMVER-UHFFFAOYSA-N 318.325 2.914 0 1 DFAF CN[C@H]1Cc2c[nH]c3c(Cl)ccc(c23)[C@@]12C=C(C)C(=O)O2 14688891 SDYOUVJWVNBXPX-LRDDRELGSA-N 302.761 2.664 0 1 DFAF biogenic O[C@@H](C[C@H](O)CCc1ccccc1)C[C@@H](O)c1ccccc1 15121951 SHAZKLZWCSSUKD-CEXWTWQISA-N 300.398 2.855 0 1 DFAF biogenic CN(C)C(=O)/C=C1/C(=O)N(CC2CCCC2)c2c(F)cccc21 49037083 QAWADTLABORWRL-GXDHUFHOSA-N 316.376 2.834 0 1 DFAF C/C=C1/CN(C)[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3 238767908 IXIZTCDEVAKIBV-LQBHTWSZSA-N 324.424 2.562 0 1 DFAF C[C@@]12CCC[C@H]1[C@@H]1C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)C2 238733873 ZZKBUKZZLOZSSZ-YIMZFJOISA-N 306.446 2.930 0 1 DFAF COc1ccc(CCCc2nc3cc(N)ncc3[nH]2)cc1OC 587925199 JUNGCOCCMSNZCM-UHFFFAOYSA-N 312.373 2.733 0 1 DFAF CN(C)C(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918837 SDBLGNROUZRXDT-INIZCTEOSA-N 323.352 2.777 0 1 DFAF Oc1nc(O)c2cc(Cc3ccc4cnccc4c3)cnc2n1 587556411 VJGKZKWDNVVSEV-UHFFFAOYSA-N 304.309 2.575 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nccn2C)N1 587756089 QTRUCJBNJWOJOO-OQPBUACISA-N 324.197 2.945 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cn(C)nc1C)(C(F)F)O2 587381251 DPIDFGQPKXVDQS-MRXNPFEDSA-N 321.327 2.745 0 1 DFAF Nc1c(-c2nc3c(Cl)ncnc3[nH]2)cnc2c(F)cccc12 587176795 RRRICURMWLMQTC-UHFFFAOYSA-N 314.711 2.943 0 1 DFAF COc1nccc2nc(-c3cc(Br)cnc3F)[nH]c12 587177826 BFBQLKFNFASCOK-UHFFFAOYSA-N 323.125 2.930 0 1 DFAF COc1cc(C)c(N)c(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587250374 VIWHNGJTWUWEOG-UHFFFAOYSA-N 324.384 2.831 0 1 DFAF COC(=O)[C@H](C)C[C@@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962568914 LQDXUDPWEWTKLQ-YRGRVCCFSA-N 321.417 2.821 0 1 DFAF O=C(O)c1cccc2c1CCN[C@@H]2c1ccc(Cl)nc1F 963136074 XPGWVYAPTUPVBZ-ZDUSSCGKSA-N 306.724 2.807 0 1 DFAF NC(=S)NN/C=C1\C=Nc2ccc(OCc3ccccc3)cc21 13122440 XASZVFPBRJNICZ-JLHYYAGUSA-N 324.409 2.660 0 3 DFAF CS(=O)(=O)Nc1cc2c(cc1OC1CCCC1)C(=O)CC2 13744820 RDJXLQRLYQNOSE-UHFFFAOYSA-N 309.387 2.508 0 1 DFAF N#CN1CC[C@@H](CC(=O)Nc2nc3cc(Cl)ccc3o2)C1 1857583491 SKQUMOXBGLBYIJ-VIFPVBQESA-N 304.737 2.613 0 1 DFAF COc1ccc([C@H](O)c2sc3nnc(C)c(C)c3c2N)cc1 1857595367 UTSTZNOQLUFBQE-AWEZNQCLSA-N 315.398 2.981 0 1 DFAF CNc1cc(-c2ccc3cnn(CC4CC4)c3c2)cn(C)c1=O 1857615967 QQUJKKBHOLPQIT-UHFFFAOYSA-N 308.385 2.854 0 1 DFAF C[C@H]1CC(C)(C)NC(=S)N1CCC(=O)N1CCCCCC1 211960 RPDANKIKYQIEOK-ZDUSSCGKSA-N 311.495 2.526 0 1 DFAF COc1c(C)c2c(c(O)c1CCCCCC(=O)O)C(=O)OC2 27899563 BIIVSVPWZDMPOT-UHFFFAOYSA-N 308.330 2.567 0 1 DFAF C[C@@H](c1cccc(Cl)c1)n1cc(Cl)cc(C(N)=O)c1=N 115007167 SKIZGDRYVAZRAY-QMMMGPOBSA-N 310.184 2.983 0 1 DFAF CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1 27978353 RZJGYBAZIAUKGJ-QZTJIDSGSA-N 316.445 2.931 0 1 DFAF COc1cc2ncnc(Nc3cccc(CO)c3)c2cc1OC 42201894 XUKZYGPKFWYORB-UHFFFAOYSA-N 311.341 2.883 0 1 DFAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)C(F)(F)F)n1 220650525 UMWYIGUFAPJVEV-RKDXNWHRSA-N 318.299 2.821 0 1 DFAF C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1 96929108 JFCOBIVMEHQRGN-MRXNPFEDSA-N 312.398 2.611 0 1 DFAF CCOC(=O)CNc1ccc(-c2nc3c(C)cncc3[nH]2)cc1 587225749 SLKRFRBJVSELOO-UHFFFAOYSA-N 310.357 2.908 0 1 DFAF CCNC(=O)CCc1nc2cc(C)cc(Br)c2[nH]1 587231138 SQVJEJUWZLRUPT-UHFFFAOYSA-N 310.195 2.703 0 1 DFAF Cc1nn(C)cc1-c1[nH]c2cccc(F)c2c1N1CCOCC1 587635080 CZWXFXZDZCREPI-UHFFFAOYSA-N 314.364 2.853 0 1 DFAF C[C@@H]1OCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587618961 VTNULDKFWLUEAL-BKGUAONASA-N 312.321 2.901 0 1 DFAF COc1ccc(OC[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587399120 IDCBXYSMPBJEDU-AWEZNQCLSA-N 313.353 2.999 0 1 DFAF Cn1ccnc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660201 DCHKRVJEKSVFPD-UHFFFAOYSA-N 320.327 2.925 0 1 DFAF CCOc1ccnc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587435844 LGRXICYHZWNLOT-FZKQIMNGSA-N 311.337 2.978 0 1 DFAF Cc1c(Br)cnc2[nH]c(-c3c[nH]ccc3=N)nc12 587248750 CYGJQEVAIIBXOT-UHFFFAOYSA-N 304.151 2.503 0 1 DFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncc[nH]1 587587076 FLZJADUMUVSJQH-BBRMVZONSA-N 308.293 2.818 0 1 DFAF O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1CN1CCCC1 13861043 XJROJAHLFHCPAF-KRWDZBQOSA-N 304.409 2.845 0 1 DFAF Cc1noc(-c2cc3cc(Br)ccc3oc2=O)n1 6816786 OYJJVLZPBUFXBL-UHFFFAOYSA-N 307.103 2.914 0 1 DFAF COC(=O)NC1=NC[C@@H](c2c(Cl)cccc2Cl)N1C 27657728 PUBVVDUSDHVWGY-VIFPVBQESA-N 302.161 2.692 0 1 DFAF CCCc1nccn1-c1ccc(C(=O)c2[nH]c(=O)[nH]c2CC)cc1 28764607 NSYNILPSUXESLP-UHFFFAOYSA-N 324.384 2.635 0 1 DFAF COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1 28864591 GBGLMAYDVAMCSR-UHFFFAOYSA-N 314.385 2.978 0 1 DFAF C[C@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@H]12 2356673713 NTGNMXPYTNTRBO-KVUMHKMGSA-N 306.446 2.930 0 1 DFAF COc1c2c(nc3ccccc13)O[C@H](C(C)(C)OC(C)=O)C2 14659771 NQILKTMHLCTFNB-AWEZNQCLSA-N 301.342 2.889 0 1 DFAF biogenic Clc1ccc2c(Cl)cc3nc(-c4nnn[nH]4)cn3c2c1 40465168 OIXLEPVSBTUENH-UHFFFAOYSA-N 305.128 2.974 0 1 DFAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2n2cncn2)c1 96916652 AVVJXZGIGJPFND-AEFFLSMTSA-N 321.336 2.844 0 1 DFAF N[C@H]1CN(c2ncccn2)C[C@H]1c1ccc(Cl)cc1Cl 253661037 XDFIFHVICUYMGV-AAEUAGOBSA-N 309.200 2.715 0 1 DFAF CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 263621367 ZVNKMLXKHZSKMN-UHFFFAOYSA-N 316.424 2.552 0 1 DFAF in-vitro CC[C@H](C)[C@@H](CNC)N1CCN(CCc2ccc(C)cc2)CC1 653918511 LJHGXDLZLWXVIQ-AZUAARDMSA-N 317.521 2.789 0 1 DFAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](CO)C3 586990588 GNKPJPMPXJRNNZ-SECBINFHSA-N 303.317 2.784 0 1 DFAF N=c1[nH]c2nc([C@@H]3Cc4ccccc4S3)nc-2c(Cl)[nH]1 587044035 XLFOQRLZFVVVED-QMMMGPOBSA-N 303.778 2.760 0 1 DFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CN(C)C)N1 587742682 SVQNSWUREJFMNA-XPTSAGLGSA-N 315.230 2.899 0 1 DFAF COc1cc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c2cn1 587162869 FMRXGMOZHIONSH-OAHLLOKOSA-N 300.337 2.757 0 1 DFAF CCOC(=O)Cc1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586894830 DUIYHLJICQAUML-UHFFFAOYSA-N 310.353 2.828 0 1 DFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cnc(Cl)[nH]c-2n1 587071017 VAAOSHRAFNQWKZ-VIFPVBQESA-N 322.199 2.896 0 1 DFAF CN1C(=O)C[C@H]2CN[C@@](C)(c3ccc(C=O)cc3)c3cccc1c32 963025356 NYOIVGQFIDYGFD-XOBRGWDASA-N 320.392 2.816 0 1 DFAF COc1ccc(N)cc1C(=O)c1cc(OC)c(OC)c(OC)c1 13561217 USNRYWJBXZAYBX-UHFFFAOYSA-N 317.341 2.534 0 1 DFAF CC1=N[C@]2(N=C1N)c1cc(Br)ccc1CC21CC1 169708728 DFCZJGXXKNWQJL-AWEZNQCLSA-N 304.191 2.770 0 1 DFAF O=C(c1ccccc1)N1CCC[C@H](c2cc3ncccn3n2)C1 1857552515 GXMLCAAABYAZAI-HNNXBMFYSA-N 306.369 2.749 0 1 DFAF CC(C)(C)OC(=O)N1CCC[C@@](O)(c2cc3ncccc3[nH]2)C1 1857559361 MXRSKNWDXWWICO-KRWDZBQOSA-N 317.389 2.781 0 1 DFAF O=C(O)CCC(=O)Nc1cc(Nc2ccc(Cl)cc2)ncn1 1857774080 FAQVIRHBDLOKHC-UHFFFAOYSA-N 320.736 2.677 0 1 DFAF COc1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1 584615246 MZRXMXNHTZLJKF-JOCQHMNTSA-N 300.406 2.923 0 1 DFAF O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2CCCCCC1 1653662 KCCBRKZILJEGQS-IYBDPMFKSA-N 311.385 2.807 0 1 DFAF O=C(Nc1cccnc1Cl)[C@H]1CSC(c2ccncc2)=N1 3030735 AJJWXXCHJPBNED-LLVKDONJSA-N 318.789 2.631 0 1 DFAF CN(C)C(=O)[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1 13436997 CIIWLVZNBDXUIV-QZTJIDSGSA-N 308.381 2.931 0 1 DFAF CCCC(=O)N1CCN([C@H]2CCc3ccc(OC)cc32)CC1 13488634 CQEFEELCRZPXCD-KRWDZBQOSA-N 302.418 2.627 0 1 DFAF CC[C@@H]1C(=O)N(CC(C)C)[C@@H]2Sc3ccccc3N2C1=O 28768890 QRRDXYLTRSOOEM-BZNIZROVSA-N 304.415 2.933 0 1 DFAF N[C@@H]1CN(c2ncccn2)C[C@@H]1c1ccc(Cl)cc1Cl 28899516 XDFIFHVICUYMGV-DGCLKSJQSA-N 309.200 2.715 0 1 DFAF O=C(Nc1ccc(-c2ccncc2)c(-c2cc[nH]n2)n1)C1CC1 49032753 OZILKDFUSAMEAC-UHFFFAOYSA-N 305.341 2.882 0 1 DFAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@@](O)(OC3=O)[C@]1(C)O 59110599 MPBLUBDRLXELAD-NDNLJYSTSA-N 320.429 2.948 0 1 DFAF Oc1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1Cl 72125158 OUDZHXMFNPWLQV-KRWDZBQOSA-N 314.772 2.509 0 1 DFAF NCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2)s1 230328541 CEMIVPQZYJTQRK-CQSZACIVSA-N 322.455 2.733 0 1 DFAF COc1ccc(S(=O)(=O)Cc2nc3cccc(C)c3[nH]2)cc1 586921031 VMSMIKWHXXXJDY-UHFFFAOYSA-N 316.382 2.854 0 1 DFAF Cc1cc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2cc1C 586930219 OFFGVVPDZSNWBS-UHFFFAOYSA-N 315.398 2.635 0 1 DFAF CCc1cc(O)nc(SCc2nc3c(C)nc(C)cc3[nH]2)n1 586967079 UIFICFUOUNKIBY-UHFFFAOYSA-N 315.402 2.925 0 1 DFAF CN(C)CCOc1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085880 MCZGUIWWPBRMMH-UHFFFAOYSA-N 317.780 2.614 0 1 DFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cncc(Cl)c2[nH]1 587094902 VYNPENWHVKGPCF-RXMQYKEDSA-N 306.675 2.741 0 1 DFAF COc1cc2c3c(c1)O[C@@H](CCCSC(C)=O)[C@@H](C2)C3=O 587454484 ZYAJCTMFZNJQQP-OLZOCXBDSA-N 306.383 2.871 0 1 DFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H](O)C2)N1 587830615 FCEDUGNNSBVJCI-PJCOJXEDSA-N 314.198 2.863 0 1 DFAF CCOC(OCC)[C@]1(CC(C)=O)NCCc2ccc(F)c(C)c21 962088930 HGFUMFKWZGEKMR-GOSISDBHSA-N 323.408 2.853 0 1 DFAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1cnc3ccccc3c1O)C2 100743215 YQUHQGUROPITGF-RYUDHWBXSA-N 312.369 2.722 0 1 DFAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)C1CC1 58511979 BWVLLQOIECMNSP-QGZVFWFLSA-N 322.474 2.686 0 1 DFAF NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2ncccc2=O)CC1 103263363 JCFHGSIDGCTBMB-WOVMCDHWSA-N 317.820 2.909 0 1 DFAF Oc1ccc(C[C@@H]2CNCCN2CC2(c3ccccc3)CC2)cc1 61711188 PNWANAPQVIFWRQ-LJQANCHMSA-N 322.452 2.940 0 3 DFAF CC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@@H]2C1 29226876 CADUJKRDAXBXOW-VCWGZRMTSA-N 322.401 2.533 0 1 DFAF F[C@H]1CN(C2CCOCC2)C[C@@H]1OCc1nc2ccccc2o1 2356705168 YXIBJYTTXBWHEI-BBRMVZONSA-N 320.364 2.546 0 1 DFAF CN1c2ccccc2CN2CC[C@@H](OC(=O)c3ccccc3)[C@H]21 2356846367 ONHMSMSLDWTQEP-MSOLQXFVSA-N 308.381 2.894 0 1 DFAF C[C@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1 73222456 PXYUUQSMMYUYSP-AWEZNQCLSA-N 315.417 2.554 0 1 DFAF O=C(O)Cc1ccn(-c2cncc(N3CCc4ccccc43)n2)c1 84671047 KLWJJEUSNMABOL-UHFFFAOYSA-N 320.352 2.589 0 1 DFAF O=c1ccc2cc(-c3cc4ccc(=O)oc4cc3O)c(O)cc2o1 196543174 OHYPGJGCEJEXMH-UHFFFAOYSA-N 322.272 2.978 0 1 DFAF CC(=O)NCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587512748 PCCBTENMYWYYQN-CQSZACIVSA-N 301.386 2.816 0 1 DFAF C[C@H](Sc1ncccn1)c1nc2cc3c(cc2[nH]1)OCCO3 586963802 QGUKDQLZRCRTFZ-VIFPVBQESA-N 314.370 2.977 0 1 DFAF COC(=O)c1ccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2c1OC 587963867 UZXHJBBAUTVYIC-NXEZZACHSA-N 316.357 2.516 0 1 DFAF CCOC(=O)CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443509 VOJUFUACUKILFJ-PXAZEXFGSA-N 304.342 2.545 0 1 DFAF CC(C)COCC[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962897716 NFLAGJFWWQSSTM-RDJZCZTQSA-N 309.381 2.703 0 1 DFAF COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=O)N2 5963040 IDNIWMWKAMOXLP-ZDUSSCGKSA-N 324.402 2.730 0 1 DFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@@H]1N2C 169315958 VFCHNFWPAVMKTN-YVSFHVDLSA-N 302.418 2.581 0 1 DFAF CCCN=c1nc(O)c(C)c([C@H](OC)c2c(F)cccc2F)[nH]1 1857557168 NIPMKGRDBOSASF-CQSZACIVSA-N 323.343 2.748 0 1 DFAF CCOc1c(OC)cc(CNNc2nccs2)cc1OC 1646938 RAUBLGZKCZGTQC-UHFFFAOYSA-N 309.391 2.676 0 1 DFAF O=c1cccccc1N1CCN(CCc2ccc(F)cc2)CC1 29564820 UNSGNYXUDDYTLP-UHFFFAOYSA-N 312.388 2.551 0 1 DFAF O=C(O)CNC(=O)c1ccc(-c2ccc3ccccc3c2)cn1 103265024 WQXFVGBGQJGBMG-UHFFFAOYSA-N 306.321 2.716 0 1 DFAF Nc1ccc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)cc1 28566378 CKSITHIJRZYJPH-UHFFFAOYSA-N 306.247 2.639 0 1 DFAF NCCn1cc(S(=O)(=O)c2ccccc2)c2cc(F)ccc21 28395674 PUJPMENGRDTYFK-UHFFFAOYSA-N 318.373 2.572 0 1 DFAF N=c1nc(-c2cc(Oc3ccccc3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911570455 ISTALAKXCXKZRA-UHFFFAOYSA-N 318.340 2.637 0 1 DFAF CC[C@H](C(N)=O)N1C[C@@H](c2ccc(Cl)c(Cl)c2)CC1=O 38441056 PPDKREUWZVYRDT-JOYOIKCWSA-N 315.200 2.573 0 1 DFAF O=C1O[C@H]2CCC[C@H]2N1c1ccc(C#Cc2cncc(F)c2)cn1 144804193 FEWRLNUBCPYGJB-CVEARBPZSA-N 323.327 2.893 0 1 DFAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccccc2[nH]1 586947996 BAMWGLGPGPFRLH-UHFFFAOYSA-N 301.371 2.525 0 1 DFAF C[C@]1(c2ncc[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586545 CQRXKNUBXUVYEY-KDOFPFPSSA-N 322.320 2.992 0 1 DFAF Oc1nc(S)nc2[nH]c(/C=C\c3ccc(F)cc3F)nc12 587151532 RTLSGTFOPGITOO-RQOWECAXSA-N 306.297 2.796 0 1 DFAF CC1(C)COc2c(-c3nc4cccc(C(N)=O)c4[nH]3)cccc21 586911329 HAYVMLKGXISFJN-UHFFFAOYSA-N 307.353 2.999 0 1 DFAF COc1cc2c3c(c1)O[C@](C)(c1cc(O)cc(O)c1)[C@@H](C2)C3=O 587452381 UCIFZRCQBXCFTO-KBXCAEBGSA-N 312.321 2.769 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(Cl)cc1N)O2 587380558 WEZQCCSBCCZEKK-CYBMUJFWSA-N 303.749 2.914 0 1 DFAF COc1cccc2cc3c(nc12)[C@@](C)(c1cnn(C)c1C)NCC3 963053104 GHYKPGUJHWTFQN-LJQANCHMSA-N 322.412 2.695 0 1 DFAF COc1ccc2sc(C(=O)NCCn3ccnc3)cc2c1 1772601055 FNUOMXOODISKTH-UHFFFAOYSA-N 301.371 2.536 0 1 DFAF CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)CC1 13118807 BESZOVZGKDHEIT-UHFFFAOYSA-N 315.373 2.502 0 3 DFAF COc1ccc([C@H]2CNC(=O)N2C)cc1O[C@H]1C[C@@H]2C=C[C@@H]1C2 169371187 JWPLOWRXWAAKTQ-MEWXFMAXSA-N 314.385 2.735 0 1 DFAF COc1ccc(N(C)c2nc(N(C)C)nc3ccccc23)cn1 201827011 ZXBLCTKDHOYHBJ-UHFFFAOYSA-N 309.373 2.867 0 1 DFAF O=C1CCCC2=Nc3nonc3N[C@H](c3ccc(F)cc3F)[C@@H]12 1857591118 NZCJUUCXGRWASY-CHWSQXEVSA-N 318.283 2.956 0 1 DFAF CCOc1ccc(-n2ccc3nc(C)c(C(=O)O)cc3c2=O)cc1 6769848 FKEBHKVBHZTTTD-UHFFFAOYSA-N 324.336 2.791 0 1 DFAF COc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nn2)cc1 28567542 ABEYVFREBWODGZ-UHFFFAOYSA-N 311.341 2.960 0 1 DFAF CNCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 103290698 RIYVFQOOBXIBSM-UHFFFAOYSA-N 311.337 2.764 0 1 DFAF O=C(O)COc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 103268104 MLKUTAWBHKBHET-UHFFFAOYSA-N 312.277 2.629 0 1 DFAF CC(C)n1cc(-c2n[nH]c3ccnc(O[C@@H]4CCOC4)c23)cn1 114773238 UEBUDJGQCMCAIR-GFCCVEGCSA-N 313.361 2.570 0 1 DFAF CCN(CC)CCOc1ccc2[nH]c(=O)c3c(c2c1)NCCC3 118733645 SXKKKNCESMZULV-UHFFFAOYSA-N 315.417 2.607 0 1 DFAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@H]2CO 2356637341 PXFBZOLANLWPMH-HFTRVMKXSA-N 324.424 2.782 0 1 DFAF Nc1nc(CCCNC(=O)Nc2ccc(F)c(Cl)c2)c[nH]1 43022747 VVDZNOUFZZJKHP-UHFFFAOYSA-N 311.748 2.539 0 1 DFAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)O)C2)co1 82069370 IZWWOMYIERRAJN-LBPRGKRZSA-N 314.341 2.587 0 1 DFAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]2C1 82150094 BTYHECXMCMQKBV-OKILXGFUSA-N 304.393 2.896 0 1 DFAF Cc1cc(O)cc2c1Oc1c(CO)c(O)cc(C)c1C(=O)O2 142397949 KDERZBIXGNVSOM-UHFFFAOYSA-N 302.282 2.532 0 1 DFAF COc1cc(O)cc(-c2cc(=O)c3cc(N(C)C)ccc3[nH]2)c1 96913345 OIMXUNAIRYBKNS-UHFFFAOYSA-N 310.353 2.975 0 1 DFAF O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccccc1 96271914 QEXKQEDQVPOXOC-UHFFFAOYSA-N 309.277 2.744 0 1 DFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(C)nc(C)cc3[nH]1)C2 587247334 PJFQQBQWTSIOTD-IBGZPJMESA-N 322.412 2.926 0 1 DFAF COc1c(F)ccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1N 587132885 KFYAUOYIJZJGNL-UHFFFAOYSA-N 301.277 2.658 0 1 DFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCCO 587611405 SWFFNMFVGWRPJY-GDBMZVCRSA-N 314.337 2.885 0 1 DFAF N[C@@H](c1ccsc1)c1nc2cc(Br)ncc2[nH]1 587024580 CPAUDDKYNQBRPR-JTQLQIEISA-N 309.192 2.830 0 1 DFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)(c1c[nH]c3ccccc13)O2 587395707 GKSOUQOPTWUCOE-IBGZPJMESA-N 322.364 2.912 0 1 DFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cccs1)NCC2 962925765 QRZAJICEBKKZFV-QGZVFWFLSA-N 300.427 2.859 0 1 DFAF COc1ccccc1OCCNCCOc1ccccc1OC 215636910 PBZQCVQUJYNVPU-UHFFFAOYSA-N 317.385 2.751 0 1 DFAF Cc1ccc2c([C@H]3CC(=O)Oc4n[nH]c(C)c43)cc(=O)oc2c1 1772606373 AGTAVLNMMPSFGQ-GFCCVEGCSA-N 310.309 2.574 0 1 DFAF COC(=O)C1=C(C)n2cnnc2N[C@@H]1c1ccc(Cl)cc1 13131371 YEWRWMUQXBDPPX-GFCCVEGCSA-N 304.737 2.502 0 3 DFAF CC1(C)SC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2 13447625 TUONCPRLMAVRLJ-UHFFFAOYSA-N 303.387 2.855 0 1 DFAF Cc1ccc2c(c1)c(C1=NC[C@]3(CN4CCC3CC4)O1)cn2C 13451768 UQHHJCOOARZPFR-LJQANCHMSA-N 309.413 2.728 0 1 DFAF COc1ccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)[C@H]32)cc1 169726051 HOAQKIDPCKGSCL-GJZGRUSLSA-N 322.389 2.926 0 1 DFAF CC(C)[C@H](CO)NCc1ccnc(-c2ccc(Cl)cc2)n1 204425633 QVNBSOIRODOGOX-HNNXBMFYSA-N 305.809 2.904 0 1 DFAF CNCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1 3832208 BOJBPWPCEDTFBT-UHFFFAOYSA-N 305.381 2.771 0 1 DFAF CC[C@@H](C)NC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C 6797153 HTYHDIHVLKWDEN-SNVBAGLBSA-N 308.403 2.556 0 1 DFAF O=C1[C@@H]2CCCN2[C@@H](c2cccc(F)c2)N1c1nccs1 8548254 LETNNWFVJOZFJG-QWHCGFSZSA-N 303.362 2.792 0 1 DFAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1C[C@H]2CC[C@H]1N(C)C2 100902695 FHXPPFXANSSYNK-XXLQHYSLSA-N 324.808 2.570 0 1 DFAF COc1ccc(F)cc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100807579 VCDOPAXITGSIOO-CHWSQXEVSA-N 307.369 2.581 0 1 DFAF Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C 102979391 SOVYWBOZOBVFLP-UHFFFAOYSA-N 307.353 2.650 0 1 DFAF O=C1NC(=O)[C@@H](Cc2ccc(OC[C@@H]3CCCCO3)cc2)S1 26506437 PNXBPHZGQDYIDP-UONOGXRCSA-N 321.398 2.529 0 1 DFAF C[C@@]1(C(=O)NCC2CC2)Cc2c(-c3ccccc3)ccnc2O1 61930176 SZYQUNWAWBTWEX-IBGZPJMESA-N 308.381 2.968 0 3 DFAF Cc1nc(C(=O)NC2CC2)cc(-c2ccc(F)cc2F)c1CN 66128589 UKGGQFQSHIXLML-UHFFFAOYSA-N 317.339 2.686 0 1 DFAF COc1cc2c3c(c1O)-c1c(ccc(O)c1OC)C[C@@H]3NCC2 14725336 GBYFADQUKTZFEB-NSHDSACASA-N 313.353 2.525 0 1 DFAF biogenic CNC1=Nc2ncccc2C(c2ncco2)=N[C@H]1c1cccs1 49552077 XZXICFZJBPQSLC-ZDUSSCGKSA-N 323.381 2.973 0 1 DFAF CN1CCc2cc3c(c4c2[C@@]1(C)C(=O)c1cc(O)ccc1-4)OCO3 238753170 GIONINGVLGZFDK-IBGZPJMESA-N 323.348 2.687 0 1 DFAF OCCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144788987 KYIXECAZENOFPQ-HNNXBMFYSA-N 310.271 2.836 0 1 DFAF O=C(O)c1cc(F)cc2nc(-c3cc(CO)ccc3F)[nH]c12 587139958 BOSXAQHWZMAZDN-UHFFFAOYSA-N 304.252 2.699 0 1 DFAF CC[C@@]1([C@H]2CCCNC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442508 YLIGDJKNRAYZHU-WRSAYESZSA-N 301.386 2.591 0 1 DFAF CCc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587398424 CPVWVXHTQVZLGE-LJQANCHMSA-N 322.364 2.952 0 1 DFAF O=C(O)CSc1ncccc1-c1nc2cnc(Cl)cc2[nH]1 586966685 JDTYIKQUSWNLPL-UHFFFAOYSA-N 320.761 2.850 0 1 DFAF CN(C)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573165 RVQCXWVSVLEEJR-MAUKXSAKSA-N 313.353 2.674 0 1 DFAF COc1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)c(OC)c1 963136108 YFNUIGWIZGHXLM-QGZVFWFLSA-N 313.353 2.637 0 1 DFAF C[C@H]1CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2S1 5052580 HGBYHPZRJPVJSS-LBPRGKRZSA-N 318.442 2.963 0 1 DFAF COC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1 13442403 SHLGVUBRPWNMLF-UHFFFAOYSA-N 320.345 2.738 0 1 DFAF CCCC[C@@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCC[C@@H]1CO 14829768 DBHVIZGJTLWNTC-AWFBKSMKSA-N 307.434 2.580 0 1 DFAF Cn1cccc(NCc2cc3cc(Cl)ccc3nc2O)c1=O 1857547687 LEVPMQPHTKJABL-UHFFFAOYSA-N 315.760 2.905 0 1 DFAF Cc1cnc(CNC(=O)[C@H]2[C@@H](c3ccc(F)cc3)C2(C)C)cn1 1857758532 SERZGWBNFYEIJI-HZPDHXFCSA-N 313.376 2.980 0 1 DFAF CC(C)[C@@](O)(C(=O)OCC1=CC2CCN1CC2)c1ccccc1 1641851 AUNUFXTZBUMSED-IBGZPJMESA-N 315.413 2.683 0 1 DFAF CC(C)[C@@](O)(c1ccc2cc3c(cc2c1)CNC3=O)c1cnc[nH]1 8566951 RTMHSNZDMYWGTC-LJQANCHMSA-N 321.380 2.698 0 1 DFAF Cc1ccc(C(=O)[C@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 26005362 RXOZTHGZRQYJTA-IBGZPJMESA-N 321.380 2.666 0 1 DFAF O=C1c2ccccc2[C@@H](O)C[C@@H]1[C@H]1C[C@@H](O)c2ccccc2C1=O 2356501707 KXYYQTOKRSUJFQ-TVFCKZIOSA-N 322.360 2.859 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2C(=O)C[C@]2(C)CCC[C@H]12 2356515791 ZZKBUKZZLOZSSZ-DVELJORNSA-N 306.446 2.930 0 1 DFAF COC(=O)C=C[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 2356516574 BWEZAELZEOOOJT-XHHISWJOSA-N 324.417 2.615 0 1 DFAF O=C1c2ccc(O)cc2O[C@@H]2c3[nH]c4ccccc4c3CCN12 220302454 LFBGBAVUWNMNDU-GOSISDBHSA-N 306.321 2.963 0 1 DFAF CC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)O[C@@H]1OC 85775708 XNOIVFOYLARBTO-RIQILIMLSA-N 302.411 2.504 0 1 DFAF COc1ccc([C@@H]2COc3cc(OC)c(O)cc3[C@H]2O)cc1 96929668 OWZQLGWYJGXUMM-SUMWQHHRSA-N 302.326 2.619 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(N)=S)N1 587842494 FTMSJHUVGUXQLN-INWYIAFRSA-N 317.227 2.624 0 1 DFAF Cc1cc(C)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586929962 KELGCZUHCGHWIE-UHFFFAOYSA-N 315.398 2.635 0 1 DFAF FC(F)(F)c1nc2ccncc2cc1-c1nc2cncnc2[nH]1 587116139 PKQWUFKUOLACQB-UHFFFAOYSA-N 316.246 2.982 0 1 DFAF CCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nn2ccccc12 1772592626 PEYVPGCSVHSAHR-UHFFFAOYSA-N 324.336 2.965 0 1 DFAF COc1ccc2occ(C(=O)Nc3ccc(O)cc3)c(=O)c2c1 1772610910 KPRBKCJFVNSNOQ-UHFFFAOYSA-N 311.293 2.760 0 1 DFAF COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1 13681644 ARIVUBGTKLBGEN-UHFFFAOYSA-N 318.332 2.744 0 1 DFAF Cc1ccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1Cl 169297724 DBAPOUONWZJLLU-YKMKITBRSA-N 305.761 2.785 0 1 DFAF CN1C(=O)C=C[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]12 169713508 YHFQMWFGXWPJJT-UMJJZRPPSA-N 303.446 2.987 0 1 DFAF Cc1nnc2n1-c1c(F)cc(-c3cncc([C@H](C)O)c3)cc1CC2 203556604 MLLPBNCNYCSIMJ-JTQLQIEISA-N 324.359 2.929 0 1 DFAF Cn1cc(-c2cnc3cnc(-c4ccc5c(c4)OCO5)cn23)cn1 1857601614 VOBIYVKYPXBLHI-UHFFFAOYSA-N 319.324 2.526 0 1 DFAF Cc1ccc2c(c1)c(=O)n(-c1ccccc1)c1nnc(S)n21 1857620329 DBFSRRXCECWWBT-UHFFFAOYSA-N 308.366 2.631 0 1 DFAF COc1cc2cc(CO)c3c(c2cc1OC)C[C@@H]1CCCN1C3 1857631730 MRLMXCHMZAJJJV-AWEZNQCLSA-N 313.397 2.870 0 1 DFAF CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(C)cc1 10206 RCQJKRUCQHYNDP-UHFFFAOYSA-N 303.383 2.914 0 1 DFAF COC(=O)CCC1(CCC(=O)OC)C(=S)Nc2ccccc21 13832589 HIYGHVDHPBJOJY-UHFFFAOYSA-N 321.398 2.584 0 1 DFAF Cc1cccc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)n1 27623647 WQWQPDJGXSAMFL-UHFFFAOYSA-N 306.454 2.997 0 1 DFAF O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(O)cc4)c3)cc21 28645450 QONMAHRQVMDAKC-UHFFFAOYSA-N 305.337 2.735 0 1 DFAF CC(C)N1CCC[C@@H](c2nc3c(C(N)=O)cccc3[nH]2)CC1 40392840 FXBMDRVJDXWALE-GFCCVEGCSA-N 300.406 2.640 0 1 DFAF COc1cc(OC)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1 40866239 XFWVHODJBGMKRO-UHFFFAOYSA-N 314.293 2.888 0 1 DFAF O=C(NC(c1ccccc1)c1ccccc1)c1occc(=O)c1O 59114868 CGLAVCZDZUERLR-UHFFFAOYSA-N 321.332 2.865 0 1 DFAF CCCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1 64453427 NDOACRCCZRNDRC-AWEZNQCLSA-N 320.433 2.567 0 1 DFAF Cc1csc(-c2nc(CN)[nH]c2-c2ccc3c(c2)OCO3)n1 73312217 MBTAXWYDKFCVAW-UHFFFAOYSA-N 314.370 2.696 0 1 DFAF C[C@]1(c2cccc(Br)c2)N=C(N)[C@H]2CCCCN21 96906043 QLBZERIANABSLV-OCCSQVGLSA-N 308.223 2.847 0 1 DFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@H]2C[C@@H](O)[C@H]1N2C 100891279 ZJVFNVXAUVNIQE-KVSKMBFKSA-N 323.392 2.604 0 1 DFAF O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)cc(O)c1=O 144126108 HXKLQMLVVNJMCF-UHFFFAOYSA-N 321.332 2.967 0 1 DFAF COc1cc(N2CCN(c3cnccc3C)C2=O)ccc1F 148919146 NINSHVGQARQIAC-UHFFFAOYSA-N 301.321 2.984 0 1 DFAF Cc1ccc(NC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)cc1Cl 169297725 DBAPOUONWZJLLU-YWIKUWRNSA-N 305.761 2.785 0 1 DFAF CCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C 222338801 SMYZVTZPMXEMEO-UHFFFAOYSA-N 321.384 2.651 0 1 DFAF COc1ccc2c(c1)CC(=O)N2[C@@H](C(=O)NC(C)(C)C)C(C)C 299865628 NZONORKONJEYQW-MRXNPFEDSA-N 318.417 2.524 0 1 DFAF CC(=O)Nc1ncccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587392069 WKDKPXAZGFMTEB-OAHLLOKOSA-N 311.341 2.637 0 1 DFAF COCc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1 587436255 OYHGFZXJCRHIJZ-ACJLOTCBSA-N 311.337 2.725 0 1 DFAF CCCc1c(O)ccc2c1O[C@@](CC)(Cn1cncn1)CC2=O 587475099 JFSVJZRRZBLWLZ-QGZVFWFLSA-N 315.373 2.750 0 1 DFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CCOC1=O)CC2=O 587486634 MCUYWAUJOUQKEK-PXAZEXFGSA-N 304.342 2.632 0 1 DFAF COC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598343 XNIJLWXSKYNHJB-PBHICJAKSA-N 300.310 2.759 0 1 DFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nccn2C)N1 587757470 VSSVTBUQQGCLGQ-ISVAXAHUSA-N 324.197 2.945 0 1 DFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H](O)C2)N1 587826404 APYVTCRCOUKWPZ-PJCOJXEDSA-N 314.198 2.863 0 1 DFAF CCS(=O)(=O)c1ccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2c1 587963257 LXFABGMXELTPCH-QWRGUYRKSA-N 320.414 2.514 0 1 DFAF Cc1c(F)ccc2c1[C@]1(CCCc3nc(N)sc31)NCC2 962092209 LZOWVFHPZXOLRR-INIZCTEOSA-N 303.406 2.898 0 1 DFAF CCOC(=O)C(=O)C[C@@]1(C2CC2)NCCc2c1sc(C)c2C 963007814 IHKKSBLDRLMGBZ-KRWDZBQOSA-N 321.442 2.638 0 1 DFAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1ccccc1)COC3 2356299198 BKRTYNFQRNMURR-OAHLLOKOSA-N 321.380 2.846 0 1 DFAF C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@H]12 2356587646 SBJOWYOJYYFCNN-BECOKJCOSA-N 306.446 2.930 0 1 DFAF COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3 5034922 JMWZVBBXLSPCJV-UHFFFAOYSA-N 304.777 2.753 0 3 DFAF [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21 7638 IQTXCNFLPRCWSR-UHFFFAOYSA-N 302.746 2.898 0 1 DFAF CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C1OC(=O)c1ccccc1 1620432 UEZMSPFEZNNVJU-IRXDYDNUSA-N 318.461 2.752 0 1 DFAF CC(C)c1ccc(NC(=O)C[C@H]2C(=O)OC(C)(C)CN2C)cc1 117785101 XLFNXAZYTPCCIN-HNNXBMFYSA-N 318.417 2.774 0 1 DFAF Nc1ncc(-c2ccncn2)nc1-c1ccc(C(F)(F)F)nc1 103252856 NHXKDFKFGJTNFK-UHFFFAOYSA-N 318.262 2.597 0 1 DFAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCc2ccccc21 68314605 KRHADFQFXOESJZ-SFHVURJKSA-N 324.424 2.858 0 1 DFAF CN1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@H]2C1 36488412 QLRNTKYYDKUMQG-IYBDPMFKSA-N 319.412 2.623 0 1 DFAF O=CN1c2c(O)cccc2[C@@]23CCN4CC=CC5(CCC12CC5)[C@H]43 14857186 HFJOOCCBBBHZDB-DCCYDQLOSA-N 322.408 2.563 0 1 DFAF biogenic O=C1CCC[C@@H]2Cc3nc4ccc(O)cc4cc3[C@@H]3CCN1[C@@H]32 36382929 DKZBEMRKLDVZJV-CILWKZBWSA-N 308.381 2.981 0 3 DFAF CC(=O)OCC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O 45497807 LMYKUXLTKAEJLC-FLXSYLCISA-N 312.450 2.906 0 1 DFAF O=C(/C=C/c1ccc(-c2ccccc2)nc1)NC1=NCCS1 95755560 ZHIFEESPDUGUND-VQHVLOKHSA-N 309.394 2.981 0 1 DFAF COc1cc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2cn1 587254156 HSQMPFGLRGTOJT-UHFFFAOYSA-N 318.340 2.673 0 1 DFAF Oc1nncc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12 587131529 MGDZCQQNQXCISA-UHFFFAOYSA-N 302.284 2.940 0 1 DFAF C[C@H](O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587827043 MWQACDTVGJMBCW-UJVNDKKSSA-N 302.187 2.718 0 1 DFAF COc1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)c(Cl)n1 587083693 GOWBHDINERZOLT-UHFFFAOYSA-N 303.705 2.985 0 1 DFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(OC)nccc3[nH]2)cc1 587788000 YSDMYTQQRQXMNF-CHWSQXEVSA-N 323.352 2.910 0 1 DFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccnc2Cl)[C@@H]1C 5838117 PMIUXZUZSJTYLS-DMDPSCGWSA-N 324.808 2.833 0 1 DFAF COc1cc2c(cc1O)[C@]13C[C@H](OC)CC=C1CCN3CC2 13460514 FAVQBNOCBRPIRV-KDOFPFPSSA-N 301.386 2.593 0 1 DFAF biogenic Clc1cccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)c1 1857654400 WLHOJGUAXPKUMX-UHFFFAOYSA-N 310.748 2.918 0 1 DFAF C[C@H]1SC(=O)NN=C1c1ccc2c(c1)CC(C)(C)C(=O)N2 25339 RYOUPAARLHKLKB-MRVPVSSYSA-N 303.387 2.756 0 1 DFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCc1ccncc1)[C@H]1C=C[C@H]2CCC1 100015948 BHPDPZBEKYGROF-BDXSIMOUSA-N 324.424 2.992 0 1 DFAF Nc1ccc(-c2cc(=O)c3c(N)c(F)c(O)c(F)c3o2)cc1F 26171477 WXNINJNNQGPMMI-UHFFFAOYSA-N 322.242 2.747 0 1 DFAF Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1[C@H]2COC[C@H]12 142949683 IFZXXRSSOBBLAV-KBPBESRZSA-N 312.344 2.906 0 1 DFAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](C(=O)O)CC1)[C@@H](C2)C3=O 587453281 XYAYAYJQWVCDRI-IMQJOWEQSA-N 316.353 2.846 0 1 DFAF CC(=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815503 NDSBSBAFZQIDNO-FUXBKTLASA-N 300.171 2.927 0 1 DFAF Cc1c(-c2nc3ncnc(Cl)c3[nH]2)oc2c1[C@@H](O)CCC2 586905357 MMLHHFIGOXJCSP-ZETCQYMHSA-N 304.737 2.944 0 1 DFAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc4c(cc3[nH]1)OCCO4)C2 586885335 LZCLMNPWEZDCON-SDDRHHMPSA-N 310.353 2.973 0 1 DFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Cl)cnc2[nH]1 586960984 DURYYFQOPRFXAV-YFKPBYRVSA-N 322.781 2.542 0 1 DFAF C=CC(=O)NC(C)(C)C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587387326 OXARGJLKQWIFSE-GOSISDBHSA-N 316.401 2.772 0 1 DFAF O=C(O)Cc1ccc(Cc2nc3cc(Cl)ncc3[nH]2)cc1 587962796 ZHMPEPJNISGIIC-UHFFFAOYSA-N 301.733 2.829 0 1 DFAF Oc1nccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091341 IUEQPJXZAYCNLX-UHFFFAOYSA-N 310.235 2.667 0 1 DFAF COC(=O)c1ccnc2[nH]c(-c3ccccc3/C=C/C(=O)O)nc12 586879648 MGJWLWXYWZFXKA-VOTSOKGWSA-N 323.308 2.509 0 1 DFAF Cc1c(NC(N)=O)cccc1-c1nc2cc3c(cc2[nH]1)OCCO3 587240073 QTXGRSNESZVINH-UHFFFAOYSA-N 324.340 2.800 0 1 DFAF COc1c(O)cc2occ(-c3ccccc3O)c(=O)c2c1O 14759024 SRXIDIOVDWRHPY-UHFFFAOYSA-N 300.266 2.585 0 1 DFAF biogenic,in-vitro Cc1ccncc1N1CCN(c2ccc3c(c2)OCCO3)C1=O 150263187 WEAKNSAEJJMOFX-UHFFFAOYSA-N 311.341 2.608 0 1 DFAF CCOc1cc(C(=O)NCc2cc(CC)no2)ccc1OC 169304032 MYXMPNIHCZEYGK-UHFFFAOYSA-N 304.346 2.574 0 1 DFAF CCCCN1CCN(CCc2c[nH]c3ccc(O)cc23)CC1 169339889 OJCPEIRHCYILMG-UHFFFAOYSA-N 301.434 2.834 0 1 DFAF CCn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23 169724402 UCBSZTBOXRRYMN-INIZCTEOSA-N 310.401 2.571 0 1 DFAF N=c1[nH]c2ccc(S(=O)(=O)Cc3ccccc3)cc2s1 1857542747 GNWWCXHKDPXSSW-UHFFFAOYSA-N 304.396 2.683 0 1 DFAF CC=C1[C@H]2CCN3CC[C@@]4(c5ccc(O)cc5N(C(C)=O)[C@H]4C2)[C@@H]13 2356400006 NCTWPRZCDIIISP-JZOCTASASA-N 324.424 2.809 0 1 DFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@H]2O 2356381176 CEMLAYQDMWFPDU-CMBKHCKQSA-N 306.446 2.930 0 1 DFAF CCCC(=O)c1c(O)cc(O)c(CC=C(C)COC(C)=O)c1O 2356388826 SVJQMOHAXJTLCK-UHFFFAOYSA-N 322.357 2.838 0 1 DFAF Cc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 26256475 DULFTXXWXGBQBT-UHFFFAOYSA-N 306.413 2.803 0 1 DFAF C[C@H]1CCCCN1CCn1cnc2c([nH]c3ccccc32)c1=O 20438295 OQUMZLNFIRTXMY-ZDUSSCGKSA-N 310.401 2.752 0 3 DFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1cccc(N)c1 26253406 KWNZCAUMPBKOEP-WSTOHFRZSA-N 316.357 2.690 0 1 DFAF CN(C)CCNc1nc(NCc2ccco2)c2ccccc2n1 66075063 YJGMVJBFDIVADC-UHFFFAOYSA-N 311.389 2.808 0 1 DFAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 29127215 RPKQGAUIYCEYFA-BKUVIOGVSA-N 312.152 2.660 0 1 DFAF NC[C@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccccc1 29128044 NUAPUMDPHIFPBC-YLJYHZDGSA-N 306.409 2.882 0 1 DFAF CNC(=O)N(CCN(C(C)C)C(C)C)c1cc(C)cc(C)n1 27623598 YNPOGAPPGHIHPG-UHFFFAOYSA-N 306.454 2.963 0 1 DFAF OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1 29043223 MIHHXNPBYRREPI-UHFFFAOYSA-N 310.441 2.608 0 1 DFAF CCOC(=O)/C=C\c1cccc([C@]2(C)CCSC(N)=N2)c1 213399696 MBZUHMJQLTXYDS-PTZVLDCSSA-N 304.415 2.930 0 1 DFAF O=C(C1CC1)N1CCC[C@@H]1c1nc(-c2cccc(F)c2)no1 71341552 PMXRCEMWMUJHLO-CYBMUJFWSA-N 301.321 2.949 0 1 DFAF O=C1O[C@H](c2cc(O)cc(O)c2)C(c2ccc(F)cc2)=C1O 40422021 CIBAEQOJADMANO-OAHLLOKOSA-N 302.257 2.804 0 1 DFAF COc1cc2c3c(c1O)C1(CCC(O)CC1)CC[C@@H]3N(C)CC2 14773860 XLVLBRPMJIIOTK-BIWSTMPVSA-N 317.429 2.896 0 1 DFAF biogenic OCCN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccc(O)cc12 221659892 QGCUWICAJHKZKK-XLIONFOSSA-N 309.409 2.691 0 1 DFAF COc1ccc(C(=O)[C@@H]2CN=C3C=CC=C(C)N3C2)cc1OC 43077688 JVOOPNZXCLHVRP-CQSZACIVSA-N 312.369 2.690 0 1 DFAF CCNC(=O)Oc1cc2c(cc1Cl)CCN1C(=O)CC[C@H]21 95574966 JTMZZSPUNOSYFK-GFCCVEGCSA-N 308.765 2.668 0 1 DFAF O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1 299845537 DPTBYUQHDCZBPL-HDJSIYSDSA-N 309.373 2.531 0 1 DFAF Oc1nc(O)c2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2n1 587073362 CYEOHXOQJOVQDJ-UHFFFAOYSA-N 316.748 2.888 0 1 DFAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cnncc4[nH]3)cc2N1 587124650 NTGGCYFIMQLTMD-QUBYGPBYSA-N 323.282 2.524 0 1 DFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587233915 BYLALIXNJUHJQE-NTSWFWBYSA-N 301.243 2.570 0 1 DFAF CC(=O)NC1(c2nc3c(Cl)ncnc3[nH]2)CCC(C)CC1 587234496 OAFYXWWUOMKYSF-UHFFFAOYSA-N 307.785 2.548 0 1 DFAF C/C=C\[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCC1 5954631 LIECQYLYFBNBJE-ONGDXLTGSA-N 307.434 2.510 0 1 DFAF Cc1ccc2c(c1)N=C(N1CCN(C)CC1)c1cccnc1O2 13734590 NDRLZNWSSNZRJD-UHFFFAOYSA-N 308.385 2.821 0 1 DFAF Cc1nn(C)c2nc3ccccc3c(NCCC[S@@](C)=O)c12 169330156 KRLSXXPWROBTJO-JOCHJYFZSA-N 316.430 2.610 0 1 DFAF COC(=O)c1cc2c(OCC(C)C)cc(NC(C)=O)cc2[nH]1 169349101 AXVWHSHNTOZXED-UHFFFAOYSA-N 304.346 2.948 0 1 DFAF Cc1cc(OCCCN2CCOCC2)c2c(C)cc(=O)oc2c1 1857648742 FYFHYFVRMWJKQQ-UHFFFAOYSA-N 317.385 2.511 0 1 DFAF