smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1Cl 182226 USMVHVSKEHUISY-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA Cc1ccc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2n1 204961 ILDLZNDVEKNCQC-UHFFFAOYSA-N 318.420 5.093 0 50 DKAA CC(C)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 474133 FERRYXJWNTXMOT-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 1721178 HCAWPGARWVBULJ-IAGOWNOFSA-N 314.469 5.736 0 50 DKAA biogenic,in-vivo Cc1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1 13330061 HLORBZCVFBVWIQ-NSHDSACASA-N 323.223 5.185 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 442371 PHROSBNOVBASDJ-GFCCVEGCSA-N 317.816 5.114 0 50 DKAA CCc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 468887 CWYRSZPZRLVIRF-UHFFFAOYSA-N 319.857 5.023 0 50 DKAA COc1ccccc1OCCCCOc1ccc2ccccc2c1 2904711 OFERGJRFLSIBQZ-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 3843924 QYIIHQRWAVLSPL-ROMHJBHXSA-N 320.517 5.408 0 50 DKAA CC[C@@H](Nc1cc(Cl)cc(-c2ccncc2)c1)c1ccncc1 2325840210 TXVAYSXHNYTTPA-LJQANCHMSA-N 323.827 5.360 0 50 DKAA Cc1ccc2sc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc2c1 32014 DUYJLHPNTGHZHP-UHFFFAOYSA-N 324.449 5.256 0 50 DKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc2ccccc2c1 459433 WCBMNFYUWLKAJB-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA CCC[C@H](NCCCF)c1ccc(Oc2ccccc2)cc1 2325822456 YJDNQSNEZXPDMP-IBGZPJMESA-N 301.405 5.269 0 50 DKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C 69200 ZQLHQNZQMGPPRV-MAUKXSAKSA-N 322.452 5.011 0 50 DKAA CC[C@@H](C(=O)N1c2ccccc2C(C)=CC1(C)C)c1ccccc1 1176157 CGXZMDQNEOKMME-GOSISDBHSA-N 319.448 5.409 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)O[C@@H]1CCCC[C@@H]1C 1590796 UGLHYVCRMNOANL-MAUKXSAKSA-N 317.473 6.061 0 50 DKAA C[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257345914 MWIKZSGBRAUPDB-SBMVPMKASA-N 318.545 5.662 0 50 DKAA Cc1cc(C)cc(O[P@](C)(=O)Nc2cccc(Cl)c2C)c1 203207 QCVNZHMQNALWMO-NRFANRHFSA-N 323.760 5.579 0 50 DKAA Clc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1 114632380 VSMPNDGQPFFGPG-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA CCc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 445347 VJOWUDOSXRTFMX-UHFFFAOYSA-N 317.388 5.294 0 50 DKAA Cc1ccc(-c2nc(-c3ccccc3Cl)no2)c(Cl)c1 458516 IXTQZSRSWBIIEU-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA CC(C)c1nc2ccccc2n1Cc1ccc2ccccc2c1 1169119 BELHRHIUKJROBJ-UHFFFAOYSA-N 300.405 5.361 0 50 DKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC(=O)O 4095679 RLCKHJSFHOZMDR-GBESFXJTSA-N 312.538 6.536 0 50 DKAA endogenous,in-man C[C@H](N[C@H](C)Cc1ccsc1)c1ccc(Cl)c(Cl)c1 109930018 YSCALJPQBUFNKC-MNOVXSKESA-N 314.281 5.337 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253604781 CEBZORSAHLSRQW-PLZSGATPSA-N 304.518 5.416 0 50 DKAA C[C@H]1[C@@H](B(Cl)[C@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)C[C@@H]2C[C@H]1C2(C)C 328578049 PSEHHVRCDVOTID-GLHLSZGBSA-N 320.757 6.361 0 50 DKAA O=C(C[C@H](Nc1ccccc1)c1ccc(F)cc1)c1ccccc1 35143 FAWMISIYPNOEPQ-FQEVSTJZSA-N 319.379 5.252 0 50 DKAA Cc1ccc(C)c([C@H](C)NC(=O)c2csc3ccccc23)c1 372283 IKUKLFQHLXPUAA-AWEZNQCLSA-N 309.434 5.009 0 50 DKAA O=C(Nc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1 445645 YFCJLRUIAXQFPU-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA Cc1c(Cl)cccc1Nc1nc(-c2cccs2)cs1 4187054 AMIAPMSSOWYLNL-UHFFFAOYSA-N 306.843 5.577 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC 13761101 HTAWYBRCXMQDBL-ZKWNWVNESA-N 317.517 5.878 0 50 DKAA in-vitro Fc1cccc(-c2ccc(Nc3ccc4cc[nH]c4c3)nc2)c1F 2356169308 PHOIFLGRVYCCIH-UHFFFAOYSA-N 321.330 5.252 0 50 DKAA Cc1oc2c(C)c3oc(=O)c(C)c(C)c3cc2c1-c1ccccc1 95174 PFXGCNJNJUHOMJ-UHFFFAOYSA-N 318.372 5.440 0 50 DKAA biogenic CC(C)c1ccccc1NC(=O)CSc1ccc(Cl)cc1 309735 RKPXSGQIGVJDIH-UHFFFAOYSA-N 319.857 5.194 0 50 DKAA O=C(/C=C/c1cccc2ccccc12)Nc1ccc(Cl)cc1 357595 JRQJJDLSHPTSHU-MDWZMJQESA-N 307.780 5.145 0 50 DKAA CC(C)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1 1049815 YVBNHFBPKZODNQ-UHFFFAOYSA-N 309.453 5.038 0 50 DKAA CC[C@H](NC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1 13328942 GWWMGFDACNGRLI-AWEZNQCLSA-N 323.223 5.266 0 50 DKAA Cc1cccc(NC(=O)N2CCCCC[C@@H]2c2cccs2)c1 15867057 KRSIDKPFUXGTPD-MRXNPFEDSA-N 314.454 5.206 0 50 DKAA CCc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1 452565 GHEBEVYFDYKANS-XDJHFCHBSA-N 317.388 5.021 0 50 DKAA CCn1c2ccccc2c2cc(CN3CCC[C@@H](C)C3)ccc21 1227982 UEEBUAJMNRUEMM-MRXNPFEDSA-N 306.453 5.046 0 50 DKAA CCCC[C@H](CC)CO[P@@](=O)(O)C[C@H](CC)CCCC 253476096 ZDFBXXSHBTVQMB-JKSUJKDBSA-N 306.427 5.621 0 50 DKAA in-vitro CCOc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 612965 LOIPSGRWXKUPOW-UHFFFAOYSA-N 314.385 5.092 0 50 DKAA COc1ccc2c(c1)[C@H](Sc1ccccc1)c1ccccc1O2 618493 BHMKPNMEWKVXQN-HXUWFJFHSA-N 320.413 5.683 0 50 DKAA c1ccc2cc(OCCCCCCN3CCCCC3)ccc2c1 2885535 CSGIABKOVFXEPA-UHFFFAOYSA-N 311.469 5.265 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2CC[C@H]3[C@H](CC[C@@]4(C)CCC[C@@H]34)[C@@]2(C)C1 257346316 YBOIMNLIYVGNEV-FVCOPRDSSA-N 318.501 5.351 0 50 DKAA COc1ccc(/C=C/c2nc3ccc4ccccc4c3s2)cc1 685944717 VPMZCQBHCOOPEV-MDWZMJQESA-N 317.413 5.629 0 50 DKAA O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCCC1 858901 SFCWMDJUPBJKLG-UHFFFAOYSA-N 324.207 5.131 0 50 DKAA Clc1ccc([C@@H]2CCC[C@@H]2NCc2ccccc2)cc1Cl 2325840957 ZTKWMCZIELMLMT-YJBOKZPZSA-N 320.263 5.419 0 50 DKAA Cc1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1C 197176 YLLBSXXWHUMPKU-UHFFFAOYSA-N 315.372 5.455 0 50 DKAA Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c(C)c1 514656 RJHLHOIYDMWANJ-UHFFFAOYSA-N 316.404 5.299 0 50 DKAA O=C(/C=C/c1cccc2ccccc12)Nc1cccc(Cl)c1 579136 QOVNAUFSFHRXRB-VAWYXSNFSA-N 307.780 5.145 0 50 DKAA CCCCOc1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1 1779226 LZIWIHHBVMDLRB-SDNWHVSQSA-N 323.436 5.134 0 50 DKAA CCCCN(C(=O)Nc1cccc2ccccc12)c1ccccc1 2170727 FTCWXJVRQVAWKI-UHFFFAOYSA-N 318.420 5.678 0 50 DKAA Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 395851 KEJGLYAYIMDVDK-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA O=c1oc(-c2ccco2)cc(-c2ccccc2)c1-c1ccccc1 227630 AZYYTCMCVSOWDI-UHFFFAOYSA-N 314.340 5.234 0 50 DKAA CCCC(=O)Nc1nc(-c2ccc(C)c3ccccc23)cs1 444465 XNTQOLFTLKFDBN-UHFFFAOYSA-N 310.422 5.010 0 50 DKAA Cc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1C 450919 NZEOOKQHVISWKM-UHFFFAOYSA-N 320.820 5.265 0 50 DKAA Cc1ccc2cccc(OCCOc3cccc(C(C)C)c3)c2n1 2823741 BLMYQQSGQBFORP-UHFFFAOYSA-N 321.420 5.124 0 50 DKAA C=C(c1ccc(C)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C 196596429 IYCWQAAHRXLROL-UHFFFAOYSA-N 318.504 6.714 0 50 DKAA C=C/C(C)=C/C[C@H]1[C@]23CCCC(C)(C)[C@H]2CC[C@@]1(C)OC3=O 1772820201 SBFYFPUOUKFWPX-HMYNJROESA-N 302.458 5.047 0 50 DKAA CCc1ccccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 281581 DEYWQLHWNSJXEF-GFCCVEGCSA-N 319.857 5.022 0 50 DKAA O=C(Nc1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 397979 NABUWLZVGLOTHF-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CC(C)(C)c1ccc(Cc2ccc(Br)cc2)cc1 3132870 HJDUNICUHOZIMX-UHFFFAOYSA-N 303.243 5.337 0 50 DKAA CCCC[C@H](CC)CO[PH](=O)OC[C@H](CC)CCCC 100649789 HZIUHEQKVCPTAJ-IYBDPMFKSA-N 306.427 5.842 0 50 DKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1c(Cl)cccc1Cl 398032 TXUFVGWWILCYPH-SKDRFNHKSA-N 302.201 5.121 0 50 DKAA CC(=O)c1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C 432083 KVOBDWOIPFHWSD-UHFFFAOYSA-N 324.405 5.190 0 50 DKAA CC[C@@H](C)NCCCCOc1ccc(Cl)cc1C(C)(C)C 2823374 SQMYYWWOEICIFE-CQSZACIVSA-N 311.897 5.185 0 50 DKAA C[C@@H]1c2c(C(F)(F)F)nn(-c3ccccc3)c2C(C)(C)C1(C)C 6823816 ZRGFDLWQAUHWRT-LLVKDONJSA-N 322.374 5.312 0 50 DKAA Cc1ccc2ccccc2c1C(=O)c1ccc(-c2ccccc2)cc1 45068505 YOSFVPXXDSDZLD-UHFFFAOYSA-N 322.407 6.046 0 50 DKAA Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 91299 UPJQFPBIFZYRLB-UHFFFAOYSA-N 312.372 5.116 0 50 DKAA biogenic Cc1ccc(-c2nc3c(c(-c4ccc(C)cc4)n2)CCCC3)cc1 971378 GHEUNMSGJUWQTR-UHFFFAOYSA-N 314.432 5.306 0 50 DKAA COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)OC(C)C 4087599 NFGXHKASABOEEW-UQHDCKCOSA-N 310.478 5.062 0 50 DKAA in-man Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1 2161992 QUWSDLYBOVGOCW-UHFFFAOYSA-N 324.059 6.451 0 50 DKAA investigational Cc1nn2c(Cl)cc(-c3ccccc3)nc2c1-c1ccccc1 27584948 ZSVXBKOPKFZFGS-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA CCCCCCc1cc2sc(CCCCCC)cc2s1 146362898 MUCGMQZNIULPLQ-UHFFFAOYSA-N 308.556 7.208 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@]5(CC[C@@]43C)CS5)[C@@H]1CCC2=O 253499594 KSPZUKSBROMILS-SIFAYJNMSA-N 318.526 5.084 0 50 DKAA biogenic Cc1ccsc1C1N(c2ccccc2)CCN1c1ccccc1 2696409 BSPPCBGZRGUHSE-UHFFFAOYSA-N 320.461 5.082 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccccc1Cl 396738 CVIRWLFWYWKFKJ-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA CCCn1c(COc2cccc3ccccc23)nc2ccccc21 447107 QQNIUXSKSKANHR-UHFFFAOYSA-N 316.404 5.179 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1 472298 QWFIIBBGUZXULS-UHFFFAOYSA-N 303.361 5.102 0 50 DKAA CC(C)c1cc(C(C)(C)c2ccc(O)c(C(C)C)c2)ccc1O 1583666 IJWIRZQYWANBMP-UHFFFAOYSA-N 312.453 5.671 0 50 DKAA O=C(Nc1cccc2ccccc12)N1CCCC12CCCCC2 71769973 DIDVZFJWPFAFCO-UHFFFAOYSA-N 308.425 5.170 0 50 DKAA CN(Cc1ccccc1)C(C)(C)Cc1cccc(C(F)(F)F)c1 96027730 DEFIKXGSFSNLOD-UHFFFAOYSA-N 321.386 5.159 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@]5(CC[C@@]43C)CS5)[C@@H]1CCC2=O 253499595 KSPZUKSBROMILS-SMVANRBLSA-N 318.526 5.084 0 50 DKAA biogenic Cc1ccc(F)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 276239 QJCUZQVJBLYLDX-UHFFFAOYSA-N 313.159 5.085 0 50 DKAA Cc1cn2c(C=O)c(-c3ccccc3)cc2cc1-c1ccccc1 967460 QGGVJSNVOQVPPO-UHFFFAOYSA-N 311.384 5.394 0 50 DKAA CCCCN(CCCC)C(=O)Nc1cc(Cl)cc(Cl)c1 2143134 XYOUIZSNPKALSK-UHFFFAOYSA-N 317.260 5.428 0 50 DKAA Cc1cc(C)c(C(=O)CSc2cccc3cccnc23)cc1C 2754551 UMQUITUBIYIPSM-UHFFFAOYSA-N 321.445 5.135 0 50 DKAA CCc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1 5063753 ZKIVNTBCDCRASJ-UHFFFAOYSA-N 315.467 5.189 0 50 DKAA CCOc1ccc([C@@H]2Nc3ccccc3C(CC)(CC)O2)cc1 91847 YLEGVVLFGXFLCF-LJQANCHMSA-N 311.425 5.242 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 99678 KKEFLNWGAYUVRC-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA Fc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 279534 OSDOXZKCHKKEQH-UHFFFAOYSA-N 307.368 5.017 0 50 DKAA CC(C)(C)c1ccc2c(c1)C(CO)c1cc(C(C)(C)C)ccc1-2 2506827 HMVSJFHAWQHGEQ-UHFFFAOYSA-N 308.465 5.386 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2OCC(C)(C)C[C@H]21 4027041 UHJVDICCROGYMW-LMNJBCLMSA-N 314.469 5.688 0 50 DKAA biogenic CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C\C(C)=C\C(=O)O 2332868872 UUBHZHZSIKRVIV-SGDKTPRWSA-N 302.458 5.993 0 50 DKAA Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1C 61950 SWBZTFNGWDLUBL-UHFFFAOYSA-N 314.841 5.824 0 50 DKAA Oc1cccc2ccc(/C=C/c3c(Cl)cccc3Cl)nc12 4302821 XXDAPKIGZDFBEA-MDZDMXLPSA-N 316.187 5.418 0 50 DKAA O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccccc1Cl 2584649 ZSCXIRRSOAAGCB-ACCUITESSA-N 323.779 5.252 0 50 DKAA COc1ccc(C2CCCCC2)cc1Cc1ccc(Cl)cc1 2573104 TXBMBVPNAGTVMU-UHFFFAOYSA-N 314.856 5.987 0 50 DKAA CCN(CC)CCCCCCOc1ccc(C(C)(C)C)cc1 3106119 AOGBEKRVIFRRPS-UHFFFAOYSA-N 305.506 5.265 0 50 DKAA CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(O)ccc1O 169121209 JSPUCPNQXKTYRO-NMSZZDKCSA-N 314.469 5.439 0 50 DKAA CCCCC[C@H](CC)C(=O)N1CCCCCc2ccccc21 2325817699 OAOBYFYFUWOFLA-KRWDZBQOSA-N 301.474 5.353 0 50 DKAA Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(C)c1 1225201 YXXLPAUDVCLEDI-UHFFFAOYSA-N 315.416 5.074 0 50 DKAA O=C(/C=C/c1cc(-c2ccccc2)cs1)Nc1ccc(F)cc1 4542086 IYUPCNVKOSFOND-ZHACJKMWSA-N 323.392 5.206 0 50 DKAA c1ccc(-c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1 220820656 LIBHEMBTFRBMOV-UHFFFAOYSA-N 321.423 6.764 0 50 DKAA in-vitro C[C@H](N)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)c(Cl)c4)(C3)C1)C2 226873128 DQIAIWKFDLKOCA-WRGUQFPISA-N 324.295 5.179 0 50 DKAA Clc1ccc(C=C2c3ccccc3-c3ccccc32)cc1Cl 1695019 SBCHRDLPDVXAEV-UHFFFAOYSA-N 323.222 6.563 0 50 DKAA Cc1ccc([C@@H](C)CCN2CCC3(C=Cc4ccccc43)CC2)o1 22077776 WJTQSKVFQUIYLG-KRWDZBQOSA-N 321.464 5.142 0 50 DKAA Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1 100032418 JCYWCSGERIELPG-UHFFFAOYSA-N 304.437 5.331 0 50 DKAA O=C(Nc1cccc2ccccc12)c1ccc(C(F)(F)F)cc1 89431 VTQWFZDQZXMBKH-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA Cc1ccccc1NC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 13330065 XUWAGOROVXDVIH-NSHDSACASA-N 323.223 5.185 0 50 DKAA Oc1cc(F)c(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1 236568251 WNZOQANGJFCDQU-UHFFFAOYSA-N 308.633 5.010 0 50 DKAA Cc1cc2c(cc1C)[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2 36518 GJOSMJRGSQNWDS-ZDUSSCGKSA-N 320.219 5.084 0 50 DKAA COc1ccccc1Nc1nc(-c2cc(C)ccc2C)cs1 62139 FTSOFBRKAAXTIP-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA Cc1ccc2ccccc2c1NC(=O)Nc1ccc(Cl)cc1 1396306 KCXLQDAOTZASHK-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA COc1ccc([C@H](C)c2ccccc2)cc1[C@H](C)c1ccccc1 1635525 LSILZVKNUDAPDE-QZTJIDSGSA-N 316.444 5.999 0 50 DKAA c1csc(-c2ccc(-c3cccs3)c3nsnc23)c1 1862801 XGERJWSXTKVPSV-UHFFFAOYSA-N 300.433 5.148 0 50 DKAA in-vitro COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 5440484 OVXRPXGVKBHGQO-FMWKFLBASA-N 316.485 5.295 0 50 DKAA biogenic CC[C@@H](NC(=O)Nc1cccc(C)c1C)c1ccc(Cl)cc1 13329047 QYNXIVLWTGCPQM-MRXNPFEDSA-N 316.832 5.230 0 50 DKAA Cc1ccc([C@@H](C)CCCC2=CCC3(CC2)OCCO3)cc1 45071629 WNINCGQMVZMXTJ-KRWDZBQOSA-N 300.442 5.122 0 50 DKAA Brc1cccc2c1c1ccccc1n2-c1ccccc1 138241466 OLLJKISFWSJGID-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA CC(=O)c1c(C)n(-c2ccccc2)c2c1cc(O)c1ccccc12 196264329 BEBGDUCBYSRELK-UHFFFAOYSA-N 315.372 5.000 0 50 DKAA CCCCCc1ccc(-c2ccc(Br)cc2)cc1 2169675 VXJTWTJULLKDPY-UHFFFAOYSA-N 303.243 5.849 0 50 DKAA in-vitro CC[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254448395 YPJWELBXJVCNGC-ZDPVWBBSSA-N 302.502 5.624 0 50 DKAA CN(Cc1cc2ccccc2o1)c1ncc(-c2ccccc2)s1 1875288909 KXMGVZCERJPQJR-UHFFFAOYSA-N 320.417 5.193 0 50 DKAA Cc1ccc(C)c(NC(=O)c2ccccc2Oc2ccccc2)c1 445448 BLUTTZQIULNJMM-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2ccccc2c1 450119 DBAVVMDDVDZBOB-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)c1ccccc1-c1ccccc1 618255 BWZGEFQDPYTRTK-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA CCCN(CCC)c1nc(-c2ccccc2F)nc2ccccc12 2213952 CERZUSYCGVPYPZ-UHFFFAOYSA-N 323.415 5.062 0 50 DKAA Cc1ccccc1OC(=O)c1sc2ccccc2c1Cl 38531 WTPWCPXPWPWAMO-UHFFFAOYSA-N 302.782 5.082 0 50 DKAA c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1 16697035 JAUCIDPGGHZXRP-UHFFFAOYSA-N 321.423 6.764 0 50 DKAA in-vitro CCCC[C@H](CC)CNC(=S)Nc1ccc([C@H](C)CC)cc1 17055526 FIOAXBIYPWJSIS-CVEARBPZSA-N 320.546 5.703 0 50 DKAA CC[C@@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccc(C)cc1 20573080 QEVWETIIOUUSPN-OAHLLOKOSA-N 320.795 5.060 0 50 DKAA Cc1ccc([C@H](C)CCN2CCC(Cc3ccccc3)CC2)o1 22077632 OKNKKDYHEQNPKA-QGZVFWFLSA-N 311.469 5.036 0 50 DKAA Cc1ccc2[nH]c(SCc3ccc(Cl)c(Cl)c3)nc2c1 447947 NPDOOBDDEGCFOL-UHFFFAOYSA-N 323.248 5.470 0 50 DKAA CCCCC/C=C\C=C\CC/C=C\CCCCCCC(=O)O 33822158 ZSWYXLJIFJJAFJ-FQMWOSCKSA-N 306.490 6.441 0 50 DKAA CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21 56651 CDOZDBSBBXSXLB-OAHLLOKOSA-N 312.482 5.020 0 50 DKAA biogenic,world CC[C@H](C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 390027 NJSJICFZPRBDQX-HNNXBMFYSA-N 318.420 5.997 0 50 DKAA Cc1cc(C)c(C)c(OCCCCCCN2CCCCC2)c1 2494254 ROOHIANKYPTIHZ-UHFFFAOYSA-N 303.490 5.037 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@]12C 5247737 DIRFKRKDYVZWDV-KTJXOPQJSA-N 302.502 5.624 0 50 DKAA CC(C)(C)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 461001 ZQMOXXSXDQYJAR-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA CCCc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20573063 CFQVMHOYZYAUTN-HNNXBMFYSA-N 322.452 5.011 0 50 DKAA CCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1Cl 145146 JUHRYXMMMHFEEW-UHFFFAOYSA-N 322.235 5.371 0 50 DKAA CCc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 1088525 OPUBJMBSEUNHEL-UHFFFAOYSA-N 315.416 5.020 0 50 DKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 2565337 SOXBAYNDRKZFCM-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA CC1=C(CCN2CCc3c([nH]c4ccccc34)C2)C(C)(C)CCC1 3681002 VVYCDZPRXXKNFO-UHFFFAOYSA-N 322.496 5.443 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 5468809 DELQGYBQDHZFKK-HNNXBMFYSA-N 309.453 5.750 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@H]3[C@H](CC[C@@]4(C)CCC[C@@H]34)[C@@]2(C)C1 257359058 YBOIMNLIYVGNEV-DHQKKLPSSA-N 318.501 5.351 0 50 DKAA Cc1ccc(-c2cc(C(F)F)nc(NC3CCCCC3)n2)cc1 215030 GIPRSYKOUCLFCH-UHFFFAOYSA-N 317.383 5.134 0 50 DKAA O=C(Nc1ccc(F)c(F)c1)c1sc2ccccc2c1Cl 218539 BBNNASKZDDZMAO-UHFFFAOYSA-N 323.751 5.085 0 50 DKAA Cc1cccc(NC(=O)Oc2cc(Cl)ccc2Cl)c1C 397845 GSWQOMZOLOQSTG-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1 363334 KCSPQEKSXIVWCI-UHFFFAOYSA-N 324.449 5.155 0 50 DKAA O=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 2161996 VLWJCPUCQHEDQM-UHFFFAOYSA-N 315.246 5.998 0 50 DKAA O=C(Nc1ccc(F)c(Cl)c1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 101024428 YUUASLNFWVJXPE-IWKNMOJESA-N 321.823 5.024 0 50 DKAA Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1 38468 UFZXHUMPYFVYNA-UHFFFAOYSA-N 302.782 5.082 0 50 DKAA COc1ccccc1N[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2 2496215 LWPOYWXQKQJRAO-IBGZPJMESA-N 313.485 5.802 0 50 DKAA O=C(Nc1cccc(Cl)c1)N(c1ccccc1)c1ccccc1 2544942 GFXBXRNKFBNOAV-UHFFFAOYSA-N 322.795 5.710 0 50 DKAA Cc1cc(C)c(C)c(OC(=O)Nc2cc(Cl)ccc2C)c1 4771225 YMUMKLPCJMBDKK-UHFFFAOYSA-N 303.789 5.185 0 50 DKAA Cc1oc2c(c(C)cc3oc(=O)c(C)c(C)c32)c1-c1ccccc1 95479 GDYLZAJGPJPFQC-UHFFFAOYSA-N 318.372 5.440 0 50 DKAA biogenic O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 361841 SBBVWDKWWMBYJA-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1ccnc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1 612480 KLLQTFMUHGYUPM-UHFFFAOYSA-N 317.417 5.410 0 50 DKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc2ccccc12 2597357 PEPJFRYGLSGITB-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA O=C(Nc1cc2cc(Cl)ccc2s1)OCc1ccccc1 97756681 LWOCJSUUYAODKY-UHFFFAOYSA-N 317.797 5.303 0 50 DKAA Cc1nc(CSCc2cc(Cl)ccc2Cl)oc1C 170602838 GZZRNFXIMSMNDL-UHFFFAOYSA-N 302.226 5.032 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@]2(C)C1 257359060 YBOIMNLIYVGNEV-UGUVDVTISA-N 318.501 5.351 0 50 DKAA Cc1ccc(N[C@H](c2ccccc2)c2c[nH]c3ccccc23)nc1 1775970697 JWQLJKAVGYDXQH-OAQYLSRUSA-N 313.404 5.073 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)Nc1cc(C)ccc1OC 610860 FSDMWLGDDYFZLZ-AWEZNQCLSA-N 312.413 5.161 0 50 DKAA CCCC(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 1228795 FWSVSJOMRBQKJS-JOCHJYFZSA-N 321.464 5.308 0 50 DKAA C[C@@H](N)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)c(Cl)c4)(C3)C1)C2 226873122 DQIAIWKFDLKOCA-LBENDPPBSA-N 324.295 5.179 0 50 DKAA Cc1ccc2cc(C=O)c(Sc3ccc(Cl)cc3)nc2c1 335943 TTWUDOVNLLHHOW-UHFFFAOYSA-N 313.809 5.160 0 50 DKAA FC(F)(F)c1cc(Nc2ccccc2)cc(C(F)(F)F)c1 2171950 MBHKTLILAXTGER-UHFFFAOYSA-N 305.221 5.468 0 50 DKAA C1=C(c2ccccc2)OC(c2ccccc2)=N[C@H]1c1ccccc1 3107090 GPQVTMIXFZGKJG-HXUWFJFHSA-N 311.384 5.246 0 50 DKAA CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1N 3107502 FIHMYVZXXHDELT-UHFFFAOYSA-N 301.433 5.900 0 50 DKAA CCOc1ccc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1 4321378 XTGGFSOWOZAOSI-UHFFFAOYSA-N 307.437 5.101 0 50 DKAA O=C(CC1CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl 858469 OHORBTRXDZYSDQ-UHFFFAOYSA-N 319.754 5.268 0 50 DKAA C[C@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1 1643811 HOFGFLDJURGNTP-QGZVFWFLSA-N 316.404 5.486 0 50 DKAA CCCCCc1cc2c3c(c1)O[C@@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2 13382961 IXJXRDCCQRZSDV-MRUHUIDDSA-N 314.469 5.625 0 50 DKAA biogenic,in-vitro CCc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 998965 RUDJQELTGJTDIB-UHFFFAOYSA-N 301.389 5.168 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2cccc3ccccc23)cc1 5476339 QAXPAKNRAJNGIQ-OAHLLOKOSA-N 303.405 5.606 0 50 DKAA Cc1ccc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1 36620851 PBQSJTWFVPMQSE-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA Fc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1 87104 QUDYYOJTVZEYCE-UHFFFAOYSA-N 321.380 5.241 0 50 DKAA Cc1ccc2nc(Nc3ccccc3)nc(-c3ccccc3)c2c1 1240437 LADHZYINNPRTRO-UHFFFAOYSA-N 311.388 5.349 0 50 DKAA C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl 4672851 SFAWSSVEBCOTDQ-PKNBQFBNSA-N 306.192 5.035 0 50 DKAA c1ccc(COc2cccc3ccc(-c4ccccc4)nc23)cc1 218437289 QKWMRLHKNGTVPJ-UHFFFAOYSA-N 311.384 5.481 0 50 DKAA COc1ccc2ccccc2c1-c1c(OC)ccc2ccccc12 1504303 BJAADAKPADTRCH-UHFFFAOYSA-N 314.384 5.677 0 50 DKAA Cc1cc(Nc2cccc3ccccc23)c2cc(Cl)ccc2n1 143859 UISQERNKAOCCQM-UHFFFAOYSA-N 318.807 6.093 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1 392904 QUENJWMVCWVQMF-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)s1 1055942 WPDYBGSMQFXHPQ-UHFFFAOYSA-N 309.390 5.101 0 50 DKAA Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 2924534 IOHQHCDIIGGLBY-UHFFFAOYSA-N 314.841 5.824 0 50 DKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(CC)cc3)CC2)CC1 585661232 PNEGGJHLXGCZNS-GUJRETQESA-N 312.541 7.129 0 50 DKAA C[C@@H]1CC(=O)C[C@H]2CCC(=C[C@@H]1Sc1ccccc1)C2(C)C 1501069328 QTIWAGBKKGATKI-CLCXKQKWSA-N 314.494 5.509 0 50 DKAA c1ccc(-c2cc(-c3nc4ccccc4[nH]3)c3ccccc3n2)cc1 244528 XPYSUMMBQGHDMB-UHFFFAOYSA-N 321.383 5.445 0 50 DKAA c1ccc(SC(Sc2ccccc2)c2ccccc2)cc1 2173066 GSXZQHRYDJLRRT-UHFFFAOYSA-N 308.471 6.270 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 4474603 JAZBEHYOTPTENJ-JLNKQSITSA-N 302.458 5.993 0 50 DKAA endogenous,fda COc1ccc(CN[C@@H]2CCCc3ccccc32)c2ccccc12 5513391 SMDNZGKRHNEIQD-OAQYLSRUSA-N 317.432 5.016 0 50 DKAA Cc1cc(-c2csc(-c3c(Cl)cccc3Cl)n2)on1 328591260 OIDLLAKPZFTLIE-UHFFFAOYSA-N 311.193 5.080 0 50 DKAA Cc1cc2c(cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2 36525 QSXUBZKQKMTCPN-GFCCVEGCSA-N 320.219 5.084 0 50 DKAA CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 1711825 IPEHJNRNYPOFII-AZUAARDMSA-N 300.442 5.186 0 50 DKAA endogenous,in-man CCSC1=NC2(CCCCC2)Nc2sc3c(c21)CCCC3 2190407 FKEGCKWJUZOQBJ-UHFFFAOYSA-N 320.527 5.213 0 50 DKAA Cc1ccc(C=O)cc1Cc1ccc(-c2ccc(F)cc2)s1 214495332 LOKPGTJFSCIMST-UHFFFAOYSA-N 310.393 5.266 0 50 DKAA CC(C)C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 88269 DFPNLCGEDRWKCR-UHFFFAOYSA-N 322.433 5.072 0 50 DKAA aggregator CC(C)CNc1nc(-c2ccc(Cl)cc2)nc2ccccc12 112182 DYRWIDVRWALVLG-UHFFFAOYSA-N 311.816 5.018 0 50 DKAA CCCCSc1ccc(NC(=S)Nc2ccccc2)cc1 4614362 OEXHYEZXCOLOHX-UHFFFAOYSA-N 316.495 5.388 0 50 DKAA O=C(Nc1ccc2ccccc2c1)Nc1ccc2ncccc2c1 22204722 LOYMRELHPHFBID-UHFFFAOYSA-N 313.360 5.032 0 50 DKAA Clc1nc2ccc(Br)cc2cc1-c1ccccc1 32099752 KRUZBMLYYUQATF-UHFFFAOYSA-N 318.601 5.318 0 50 DKAA Cc1ccc(-c2nc3cc(NCc4cccs4)ccc3o2)cc1 441709 SFWRSNLWCYOZOO-UHFFFAOYSA-N 320.417 5.477 0 50 DKAA CCCCc1ccc(C(=O)c2ccc(Br)cc2)cc1 4241300 GKUGQFCAMSDWAJ-UHFFFAOYSA-N 317.226 5.023 0 50 DKAA c1ccc(-c2cccc([C@H](c3ccccc3)n3ccnc3)c2)cc1 5532253 ATSOTOVHPNXHIV-QFIPXVFZSA-N 310.400 5.188 0 50 DKAA Brc1ccc2c3ccccc3n(-c3ccccc3)c2c1 98179609 SOODLDGRGXOSTA-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA in-vitro CC(C)(C)OC(=O)C1([Si](C)(C)C)CCC(C(C)(C)C)CC1 169832158 PPSRVTSWCVKQOH-UHFFFAOYSA-N 312.570 5.643 0 50 DKAA Cc1cc(Nc2ccccc2Br)nc2ccccc12 1185302 BOMSRALFCRGQQK-UHFFFAOYSA-N 313.198 5.049 0 50 DKAA Cc1c2ccccc2n2cc(-c3ccccc3)nc(C(C)C)c12 1202212 AORYCJWFRUITJU-UHFFFAOYSA-N 300.405 5.586 0 50 DKAA Cc1ccc([C@H](c2ccccc2C)C(Cl)(Cl)Cl)cc1 2173762 LTRYIHBIRUSTRU-OAHLLOKOSA-N 313.655 5.806 0 50 DKAA CC(C)c1cccc(C(C)C)c1OCCCCCN1CCCC1 2898123 XBWVAGQONDXACU-UHFFFAOYSA-N 317.517 5.578 0 50 DKAA CC(C)C1=CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O 8580132 RWWVEQKPFPXLGL-LCLWPZTBSA-N 302.458 5.206 0 50 DKAA biogenic CC(C)NCc1cc2ccc(Cl)cc2nc1-c1ccsc1 12247791 UDNMSNDNLYVYHQ-UHFFFAOYSA-N 316.857 5.115 0 50 DKAA Cc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1 13330059 HLORBZCVFBVWIQ-LLVKDONJSA-N 323.223 5.185 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@]5(CC[C@@]43C)CS5)[C@H]1CCC2=O 252694443 KSPZUKSBROMILS-OFCXZWIOSA-N 318.526 5.084 0 50 DKAA biogenic CC[C@@](C)(C1CCCCC1)C(O)(c1ccccc1)c1ccccc1 4557322 IDSWJLYOJWDYGQ-QFIPXVFZSA-N 322.492 5.919 0 50 DKAA Cc1cccc(N(c2ccc(C=O)cc2)c2cccc(C)c2)c1 15442616 OLIQNHVNTIFEEX-UHFFFAOYSA-N 301.389 5.586 0 50 DKAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 36620953 SXGJTFHRFAHKFP-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA Oc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 84847140 LUOYHEITKBXVME-UHFFFAOYSA-N 321.323 5.202 0 50 DKAA CCCCNc1c2c(nc3c(C)cc(C)cc13)CC(C)(C)CC2=O 16133831 WMNQQHNJAUSDRE-UHFFFAOYSA-N 324.468 5.219 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)cc1C 245238684 YNYJWHKSWOEMFB-MSWHRCRRSA-N 323.480 5.571 0 50 DKAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1Cl 309118 LMCWYQIBLFKNRR-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA CC[C@@H](C)c1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 5673985 DUROZFAZGZTCTO-CQSZACIVSA-N 319.404 5.422 0 50 DKAA Clc1cccc(Nc2nc(-c3cccnc3)cs2)c1Cl 2859568 QKXBPJKRDSOGMY-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA CCCC[C@H](Nc1ccccc1)c1ccc(Br)cc1 3200725 KFPJHNPSCPCLTK-KRWDZBQOSA-N 318.258 5.793 0 50 DKAA c1ccc(-c2nc(-c3cccnc3)sc2-c2ccccc2)cc1 152220 ARQHZKPJTWUDHY-UHFFFAOYSA-N 314.413 5.539 0 50 DKAA Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1 3844478 IQWYMGYULZCICZ-UHFFFAOYSA-N 324.427 5.032 0 50 DKAA biogenic c1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)cc1 4785144 MPAHDNFCERDKSX-NRFANRHFSA-N 315.441 6.045 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 392905 VGNAZGDKDVWILO-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA Cc1cc(C)cc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c1 453523 IFUFCCZRYMKBRJ-XSFVSMFZSA-N 317.388 5.076 0 50 DKAA Cc1cc(Oc2ccc(C(F)(F)F)cn2)cc(C)c1Cl 472051 KMPQZMMPUGJRIQ-UHFFFAOYSA-N 301.695 5.163 0 50 DKAA C[C@H]1C[C@@H](C)CN(CCCCOc2ccc(C(C)(C)C)cc2)C1 2822798 RUMXHKBATICUCB-HDICACEKSA-N 317.517 5.121 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345805 JMAPHBFIBIHSIT-SZKNTQLWSA-N 302.502 5.624 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 450946 WGMFONZCWRBDTA-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA C(=C/c1ccccc1)\C1=Nc2ccccc2N[C@@H](c2ccccc2)C1 977180 HIJJQPUEFHMHDP-POICXBNUSA-N 324.427 6.029 0 50 DKAA Cc1ccccc1/C=C/c1ccc(/C=C/c2ccccc2C)cc1 2568002 QKLPIYTUUFFRLV-YTEMWHBBSA-N 310.440 6.644 0 50 DKAA in-vitro CC/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)O 34961860 QHOKDYBJJBDJGY-AMJMLPKPSA-N 318.457 5.204 0 50 DKAA in-vitro Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c1 36620957 SKUWFFIBEMVUAR-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257357901 QRRJQHVSHGOFLL-KQFCJCSDSA-N 318.501 5.351 0 50 DKAA CC[C@H](C)c1ccc(OCCCOc2ccccc2OC)cc1 2985467 YZRLMBTUEJPKRZ-INIZCTEOSA-N 314.425 5.057 0 50 DKAA Cc1cccc2c1N[C@]1(c3ccccc3)CCC[C@@H]3CCCC[C@@]231 169615772 NWONNNQBPGVKJU-TZYHBYERSA-N 317.476 5.928 0 50 DKAA Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1 309316 UYSSOMCJJKEFHH-UHFFFAOYSA-N 307.418 5.284 0 50 DKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)c(C)c(C(=O)O)c2c1 373442 ZIXXVZUANDYCGH-UHFFFAOYSA-N 319.404 5.340 0 50 DKAA CC[C@H](C)c1ccccc1OCCCCN1CCC(C)CC1 4845562 DLHQLRBCATXJFK-SFHVURJKSA-N 303.490 5.091 0 50 DKAA Cc1nc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2s1 1800414337 NTESBBIYHPPOFY-UHFFFAOYSA-N 309.312 5.416 0 50 DKAA Cc1ccc2nc(NC(=O)c3cccc4ccccc34)sc2c1 190925 PJMZRLWUZPMVQN-UHFFFAOYSA-N 318.401 5.010 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1CCCC(=O)O 4655402 VBQNSZQZRAGRIX-GSKBNKFLSA-N 320.473 5.428 0 50 DKAA endogenous,in-man C[C@@]12CCCCC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 257345580 BVEYNGJVGWLIBR-UTBUEMAESA-N 316.485 5.082 0 50 DKAA CC(C)c1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 443589 HSJYVJHVDBHWFN-HNNXBMFYSA-N 313.466 5.070 0 50 DKAA Clc1ccc(-c2noc(/C=C/c3ccccc3Cl)n2)cc1 4978479 YILKERZPPNPYEW-JXMROGBWSA-N 317.175 5.214 0 50 DKAA CC(C)c1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1 476246 RAIHSAABHPHNKW-ZHACJKMWSA-N 317.791 5.254 0 50 DKAA CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)ccc1O2 2387224 COCYABCDIOEUAC-UHFFFAOYSA-N 322.492 6.713 0 50 DKAA C[Si](C)(C)C(Cc1ccccc1)([Si](C)(C)C)[Si](C)(C)C 169794788 RRMMCVWTYVTPKU-UHFFFAOYSA-N 322.717 6.063 0 50 DKAA Cc1ccc(C)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840239 VEPIFCZFMMQXHR-UHFFFAOYSA-N 313.466 5.665 0 50 DKAA CCn1c2ccccc2c2cc(CN3C[C@@H](C)C[C@@H](C)C3)ccc21 1229342 OWFDFCVDGQSEPP-CALCHBBNSA-N 320.480 5.292 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O 27644415 HQPCSDADVLFHHO-LTKCOYKYSA-N 304.474 6.217 0 50 DKAA endogenous,in-man CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257345637 DLORHIIBROWKJP-KKNSKQTASA-N 304.518 5.824 0 50 DKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 300784 ISFXEXMGIVCBCF-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA Cc1ccccc1Nc1ncc(-c2ccc3ccccc3c2)s1 444812 VAKCXOGMIVRSQR-UHFFFAOYSA-N 316.429 6.015 0 50 DKAA CCc1ccc2oc(C(=O)Nc3ccccc3Cl)c(C)c2c1 615662 OZPGAOYGWWHZLC-UHFFFAOYSA-N 313.784 5.209 0 50 DKAA c1ccc(SCn2c(-c3ccccc3)nc3ccccc32)cc1 5286448 XQRYOFCCIBGASQ-UHFFFAOYSA-N 316.429 5.453 0 50 DKAA c1ccc([C@H]2CCC(c3ccccc3)(c3ccccc3)CN2)cc1 44125250 WTBAYJFOKKQQNS-JOCHJYFZSA-N 313.444 5.097 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257357904 QRRJQHVSHGOFLL-VBANPHMBSA-N 318.501 5.351 0 50 DKAA CCCC[C@@H](C(=O)Nc1nc2c(s1)CC(C)(C)CC2)C(C)C 1875357462 IFPOHXHJUMCWGM-CYBMUJFWSA-N 322.518 5.059 0 50 DKAA Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1Cl 395398 UCCSBRDCPIXVKI-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 2745403 PIVLBLBSJHOJBE-GFCCVEGCSA-N 302.805 5.498 0 50 DKAA COc1ccc(C2=CC[C@@](C)(c3ccc(OC)cc3)CC2)cc1 3075515 UGTOFDHARDZODM-OAQYLSRUSA-N 308.421 5.229 0 50 DKAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]1c1ccccc1 3126757 GLMAFOZDJQQLDG-RTWAWAEBSA-N 314.384 5.063 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2cccc(Cl)c2)o1 5031694 GGXXSMPEMQHBHQ-CYBMUJFWSA-N 305.849 5.087 0 50 DKAA Cc1ccc(C(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)cc1 2079539 IGUHVCLWYFBFPY-QGZVFWFLSA-N 316.400 5.312 0 50 DKAA CC(C)c1ccccc1OCCCOc1cccc2cccnc12 2983683 PJPHVWRUMUMUTN-UHFFFAOYSA-N 321.420 5.206 0 50 DKAA CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496290 JBSCUHKPLGKXKH-JHIAIUNDSA-N 320.473 5.428 0 50 DKAA endogenous,in-man COc1cc(NCCCCCCC=C(C)C)cc(OC)c1OC 2894055 AIZSJIIXRXUEPE-UHFFFAOYSA-N 321.461 5.041 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1c(Cl)cccc1Cl 4611919 JXBRBDWXGAQANL-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1nc(C)c(Cl)c(NC2CCCCCCC2)c1Cl 6200328 JXHMRGVCOKIFQC-UHFFFAOYSA-N 301.261 5.530 0 50 DKAA COc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1 60439 ACXKDXTUVJOMKX-UHFFFAOYSA-N 316.813 5.216 0 50 DKAA Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl 403217 UXOXUHMFQZEAFR-UHFFFAOYSA-N 322.022 5.132 0 50 DKAA in-vitro O=C(c1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2)o1 1425990 ZMHGMLAQJPEJFI-UHFFFAOYSA-N 317.171 5.484 0 50 DKAA COc1ccc2cc(-c3ccc4cc(OC)ccc4c3)ccc2c1 1600866 FYVICNOBWLSECU-UHFFFAOYSA-N 314.384 5.677 0 50 DKAA in-vitro c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1 5090786 WABQMWDZLHYQLR-UHFFFAOYSA-N 300.361 5.107 0 50 DKAA O=C(Nc1ccccc1Sc1ccccc1)c1cccs1 2855398 YAYONQDGVSMOSZ-UHFFFAOYSA-N 311.431 5.152 0 50 DKAA CSC(=S)O[C@@H]1[C@@H]2CC=C[C@@H]2C(C)=CC[C@@H]2CCC[C@@]21C 71786080 VXTPZMMNEYFTQD-JMIFQINSSA-N 322.539 5.368 0 50 DKAA O=C(c1c(F)cccc1F)N(C1CCCCC1)C1CCCCC1 444422 JSPWFVMOAARJJD-UHFFFAOYSA-N 321.411 5.072 0 50 DKAA CCc1ccc(/C=C\c2ccc(/C=C/c3ccccc3)cc2)cc1 71782736 FNXZXLIQOZUGCU-NQDQBVNISA-N 310.440 6.590 0 50 DKAA CSC(=O)SC/C(=C\C1CCCCC1)C[Si](C)(C)C 1501069280 DHIRHVKZMAKWJT-GXDHUFHOSA-N 316.608 6.048 0 50 DKAA FC(F)(F)c1nc(Nc2ccccc2)sc1-c1ccccc1 286128 TUALEIRHPVBMLW-UHFFFAOYSA-N 320.339 5.573 0 50 DKAA CCCCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 2880850 AXRNAYWBLFAYQY-UHFFFAOYSA-N 311.425 5.043 0 50 DKAA CCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 174678 XYIZJGPYEJNTHC-UHFFFAOYSA-N 310.422 5.010 0 50 DKAA CCOc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 315470 OVJQNLMLQAVRKT-NTCAYCPXSA-N 323.436 5.035 0 50 DKAA CC(C)c1ccccc1NC(=O)[C@H](C)SCc1ccccc1 470454 JISJNYLVWMJBEE-HNNXBMFYSA-N 313.466 5.070 0 50 DKAA Cc1cccc(NC(=O)c2csc(C3CCCCC3)c2)c1O 2325839902 IWADFLPBLDSOEW-UHFFFAOYSA-N 315.438 5.062 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)cc1Cl 136850 RFKPPADFTKIOAN-UHFFFAOYSA-N 322.235 5.678 0 50 DKAA c1ccc([C@@H]2Oc3ccccc3[C@H]3Oc4ccccc4C[C@@H]32)cc1 4956522 SXZDARLYEGHHER-BVYCBKJFSA-N 314.384 5.113 0 50 DKAA Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2C)cc1 35561660 APRGPXNXDUWTFN-HXUWFJFHSA-N 322.452 5.453 0 50 DKAA Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 42192 WASHACZNXHHJOK-UHFFFAOYSA-N 301.798 5.115 0 50 DKAA CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 288225 RCZRKPFJSQUESV-UHFFFAOYSA-N 317.388 5.005 0 50 DKAA Cc1c(OCc2ccccc2)cccc1OCc1ccccc1 2167047 BJSONGFQRAVOPD-UHFFFAOYSA-N 304.389 5.153 0 50 DKAA CC1=Nc2ccccc2/C1=C/C=C1/N(C)c2ccccc2C1(C)C 4520853 HGBBCDZXYIAFHO-PDHZICCSSA-N 314.432 5.488 0 50 DKAA CCCCC/C=C\CCCC[C@@H]1O[C@H]1CCCCCCC(=O)O 43898807 ZJBYWYMWLGWVKS-RJCMGOLDSA-N 324.505 5.876 0 50 DKAA in-vitro Clc1cc(Cl)c(OC2CCCC2)cc1Br 65337457 KGCANZVGYLSLPA-UHFFFAOYSA-N 310.018 5.077 0 50 DKAA in-vitro Cc1ccc(Cl)cc1NC(=O)c1cccc(Cl)c1Cl 310457 LIHRHWOJBGQZGV-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1 2504359 HVLLSGMXQDNUAL-UHFFFAOYSA-N 310.289 5.450 0 50 DKAA biogenic,in-vitro C[C@H]1CCC[C@@H](C)N1CCC=C(c1ccccc1)c1ccccc1 96027796 UOSLRCMDNGAFDM-BGYRXZFFSA-N 319.492 5.771 0 50 DKAA C[C@@H]1CC[C@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325863448 KKAWPTKTBLGOPH-CABCVRRESA-N 315.844 5.980 0 50 DKAA Cc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)o2)cc1 181097 UQTZKITZHXRBGL-UHFFFAOYSA-N 324.449 5.263 0 50 DKAA CC(C)(C)C1C[C@H](c2ccccc2)C(O)[C@@H](c2ccccc2)C1 3075585 FVUGWZSLFBODIP-JWFWCLOMSA-N 308.465 5.371 0 50 DKAA CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCCCC(=O)O 95644671 ZXBWLXDDSYHRTE-ZSTLDFTLSA-N 322.489 5.652 0 50 DKAA in-vitro Brc1cccc(-c2ccccc2-c2ccccc2)c1 118524915 OONJSZCSHQXENF-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA CCOC(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 4141849 XCWQQFURIFHICA-NRFANRHFSA-N 323.436 5.138 0 50 DKAA c1ccc([C@@H](CN2CCCC2)Oc2ccc3ccccc3c2)cc1 96027039 JSSYWRMYJXTFOG-JOCHJYFZSA-N 317.432 5.056 0 50 DKAA Clc1ccc(-c2cc(-c3ccc(Cl)cc3)ncn2)cc1 222602087 HTRMNASRDCVQKN-UHFFFAOYSA-N 301.176 5.117 0 50 DKAA CCCCCCc1ccc(-c2ccc(Br)s2)cc1 675082820 NTSRFGPNESRZQO-UHFFFAOYSA-N 323.299 6.300 0 50 DKAA CCOc1cccc2c1CC[C@H]2N[C@@H](C)c1ccccc1Cl 2325728293 MDQOLXVHJVWGDR-SCLBCKFNSA-N 315.844 5.077 0 50 DKAA CC(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C 288864 WMEFGUMYRFLHRM-UHFFFAOYSA-N 321.492 5.116 0 50 DKAA COc1ccc(Nc2nc(-c3ccc(C)cc3C)cs2)cc1 295941 BKRBHAQOCGRXIG-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA Cc1cccc(Cl)c1NC(=O)c1ccc(Cl)c(Cl)c1 397969 SPUJGYYTJAVOOD-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 444267 MDHLFLOTHUTYLA-CYBMUJFWSA-N 308.208 5.126 0 50 DKAA Clc1ccc(-c2csc(Nc3ccccc3)n2)c(Cl)c1 452903 XGEGKXDVDOLOIX-UHFFFAOYSA-N 321.232 5.861 0 50 DKAA Cc1cc(O)ccc1Nc1nc(-c2ccc(Cl)cc2)cs1 613324 SVTPBBDCXLMZHJ-UHFFFAOYSA-N 316.813 5.221 0 50 DKAA C[C@@H]1CC[C@@H](C)P1c1ccccc1P1[C@H](C)CC[C@H]1C 2512180 AJNZWRKTWQLAJK-KLHDSHLOSA-N 306.370 5.043 0 50 DKAA CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F 142934874 CSIQWPNHZNGRLC-UHFFFAOYSA-N 314.690 5.354 0 50 DKAA O=C(O)CCCCCCCCCCCCCCc1ccccc1 14652078 BKXIGVQZLPZYLM-UHFFFAOYSA-N 318.501 6.385 0 50 DKAA biogenic C[C@H]1CCC[C@H](C)N1CCOC(c1ccccc1)c1ccccc1 96027618 BWQCOHRVHXDDDT-OALUTQOASA-N 323.480 5.056 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](F)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357019 LOZMBXDSIFXKFD-DTGNRIQCSA-N 318.476 5.493 0 50 DKAA Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 445458 UFASBISDBRXHNG-UHFFFAOYSA-N 302.782 5.082 0 50 DKAA COc1ccc(C=C2C3=C(CCCC3)OC3=C2CCCC3)cc1 1232465 WJHMZOULPMFNFB-UHFFFAOYSA-N 308.421 5.765 0 50 DKAA biogenic CCCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1 261493828 KCQKMDKIQOBBHN-UHFFFAOYSA-N 304.217 5.145 0 50 DKAA c1ccc(-c2csc(-c3nc(-c4ccccc4)cs3)n2)cc1 81615 GBEZRQPRNIJFPX-UHFFFAOYSA-N 320.442 5.601 0 50 DKAA O=c1cc(-c2ccc(Cl)cc2)oc(-c2ccc(Cl)cc2)c1 1760580 UHCSAGVHHGRIOU-UHFFFAOYSA-N 317.171 5.281 0 50 DKAA CCCCC(=O)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 2971849 CAOQSICOCUZABO-UHFFFAOYSA-N 322.408 5.240 0 50 DKAA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1 6670392 QKYJPEVPLQIUFM-UHFFFAOYSA-N 315.486 5.410 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 15222918 HYRVUPNSVAXEHE-MILMJNAHSA-N 318.501 5.162 0 50 DKAA biogenic c1ccc([C@H](CN2CCCC2)Oc2cccc3ccccc23)cc1 96027038 JTLOTESMRPEQMV-QFIPXVFZSA-N 317.432 5.056 0 50 DKAA CSc1ccc2c(c1)[C@H](NC1CC(CC(C)(C)C)C1)CCO2 2325828752 QDDCRWUPYHRHCV-MQBCKMQZSA-N 319.514 5.037 0 50 DKAA FC(F)Oc1ccc(-c2csc(Nc3ccccc3)n2)cc1 45550 MQCPCPFEZMADMH-UHFFFAOYSA-N 318.348 5.155 0 50 DKAA c1ccc(-c2cc3c(NC4CCCCC4)ncnc3s2)cc1 91676 JCTOOMOKNGCELB-UHFFFAOYSA-N 309.438 5.103 0 50 DKAA Cc1ccc2nc(-c3ccc4ccccc4c3)cc(C(=O)O)c2c1 2525913 SACXUMSCTPGSIZ-UHFFFAOYSA-N 313.356 5.062 0 50 DKAA Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1 2894648 CTZIBWJSGJCKKR-UHFFFAOYSA-N 314.432 5.020 0 50 DKAA Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)oc2ccccc12 6825382 VHAWUBMHTMNOJC-UHFFFAOYSA-N 319.282 5.012 0 50 DKAA CCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21 118428 FBQQWAXADZHVSF-UHFFFAOYSA-N 308.425 5.067 0 50 DKAA Cc1c(Cl)cccc1Nc1c2c(nc3ccccc13)CCC2 122864 CTRFUZMDQARMJR-UHFFFAOYSA-N 308.812 5.429 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1cc(Cl)ccc1Cl 239571 KJLKXXVTVGBBEK-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA c1ccc2c(OCCCCCCN3CCCCC3)cccc2c1 2885649 NDZGDXXDGSPWCA-UHFFFAOYSA-N 311.469 5.265 0 50 DKAA C[Si](C)(C)C1([Si](C)(C)C)c2ccccc2-c2ccccc21 169817875 IKIOLPMMRDXQKE-UHFFFAOYSA-N 310.589 5.708 0 50 DKAA ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1 1673615 OTEKOJQFKOIXMU-UHFFFAOYSA-N 312.838 5.340 0 50 DKAA CCC1CCC(NC[C@@H]2CCCc3c2[nH]c2ccc(C)cc32)CC1 5032198 NSSXJBNJKMRRBP-ADKAHSJRSA-N 324.512 5.455 0 50 DKAA CCCCCc1cc2c3c(c1)O[C@@]1(C)CC[C@@H]([C@@H]3C1)C(C)(C)O2 13382960 IXJXRDCCQRZSDV-QYWGDWMGSA-N 314.469 5.625 0 50 DKAA biogenic,in-vitro CSc1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 126730 OYMMKHVRBQLFPJ-SFHVURJKSA-N 319.429 5.036 0 50 DKAA CC(=O)N1c2c(ccc3ccccc23)[C@@H](C)CC12CCCCC2 1100899 DRHYUOHYWWHCIY-HNNXBMFYSA-N 307.437 5.403 0 50 DKAA CCCCN(CCCC)CCCCSc1ccc(O)cc1 2880434 ZUZVQTQLIZYGCL-UHFFFAOYSA-N 309.519 5.167 0 50 DKAA C[C@H](c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 3136328 MJMQSFWEGLAOQU-UTKZUKDTSA-N 304.458 6.324 0 50 DKAA O=C1CCCc2c1[nH]c1ccc(C34CC5CC(CC(C5)C3)C4)cc21 4093649 RIKHZITYMJPROP-UHFFFAOYSA-N 319.448 5.155 0 50 DKAA biogenic CCSc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254431 MJNDCZPCLPCXOC-UHFFFAOYSA-N 311.233 5.336 0 50 DKAA Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 243568 DVULVSJDZZBYAB-UHFFFAOYSA-N 301.817 5.198 0 50 DKAA CCOc1ccc(Nc2nc(-c3cccs3)cs2)cc1 295958 UWEITQPLMCYVDX-UHFFFAOYSA-N 302.424 5.014 0 50 DKAA CC(C)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 475354 CIEPHSCDWHOAIW-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA CCN(CC)CCCCCCOc1c(C)cc(Cl)cc1C 2898734 AAXOQVJYNNRPEY-UHFFFAOYSA-N 311.897 5.238 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 182026 MDRHNTOJSZJVLM-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA O=C(CCNc1ccc(-c2ccccc2)cc1)c1cccs1 446309 CLIDEIOAALDMRL-UHFFFAOYSA-N 307.418 5.100 0 50 DKAA O=C(c1cc2sc3ccccc3c2s1)N1CCCCCC1 2503325 INARZHFOJGUKGE-UHFFFAOYSA-N 315.463 5.132 0 50 DKAA CC(C)(C)c1ccc(OC(=O)c2ccccc2)c(C(C)(C)C)c1 2842702 GMUHWAQMTRSJBP-UHFFFAOYSA-N 310.437 5.501 0 50 DKAA COc1cc(C)ccc1OCCCSc1ccc(Cl)cc1 2985425 YMEHHMBMJDAZLH-UHFFFAOYSA-N 322.857 5.218 0 50 DKAA Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1 4289082 DBHQYYNDKZDVTN-UHFFFAOYSA-N 304.414 5.377 0 50 DKAA in-vitro CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC 4556750 MJLYTDAIYLGSRZ-ORZIMQNZSA-N 306.490 6.139 0 50 DKAA in-vitro C[C@@H](CCc1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21 5687678 RNDZJBDDKDIPLI-LBPRGKRZSA-N 316.857 5.546 0 50 DKAA c1ccc(Nc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1 143140522 VWXSLLOSYCKNCF-UHFFFAOYSA-N 321.423 6.764 0 50 DKAA c1ccc(-c2ccc(CN[C@H]3CCCCc4ccccc43)o2)cc1 2325878192 HPKSQQCPLWRNGO-NRFANRHFSA-N 317.432 5.504 0 50 DKAA c1ccc2c(C3=NNC4(CCCCCCC4)S3)cccc2c1 2914975 CIYQFMGDOAXCMU-UHFFFAOYSA-N 310.466 5.278 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O 64219883 OQOCQFSPEWCSDO-JLNKQSITSA-N 316.485 6.383 0 50 DKAA in-vitro Cc1ncsc1[C@H](C)N[C@H](c1ccc(Cl)cc1)[C@H]1C[C@H]1C 242263345 XYGUGXAHJXBULH-WJCKQCIISA-N 320.889 5.153 0 50 DKAA Cc1ccc2sc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1 2862897 HFMDEGZRMJLTDF-UHFFFAOYSA-N 324.449 5.256 0 50 DKAA Cc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1C 63690 CXVKHMJFRHCGLH-UHFFFAOYSA-N 314.841 5.824 0 50 DKAA O[C@@H](CCSc1ccc(Cl)cc1)c1ccc(Cl)cc1 403761 BMQAEIIQLXUDPL-HNNXBMFYSA-N 313.249 5.209 0 50 DKAA Clc1cccc2[nH]cc([C@H](c3cccs3)N3CCCC3)c12 1775971510 RCKCTZKXKKSIJY-QGZVFWFLSA-N 316.857 5.068 0 50 DKAA Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)cc1Cl 259030 AQAOARPGIFAJSC-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(Nc2nc(C)nc3c2oc2ccc(Cl)cc23)cc1 3680527 ZOCWYTLLBXOMDL-UHFFFAOYSA-N 323.783 5.390 0 50 DKAA Cc1ncsc1[C@H](C)N[C@H](c1ccc(Cl)cc1)[C@H]1C[C@@H]1C 242263344 XYGUGXAHJXBULH-UDNPPVAFSA-N 320.889 5.153 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)Nc1cccc(Cl)c1 137151 SORHETVRKAFPFG-UHFFFAOYSA-N 302.805 5.416 0 50 DKAA Cc1ccc(C)c(N[P@](C)(=O)Oc2ccc(Cl)cc2)c1 275305 BEMOQZFDAHRZMU-HXUWFJFHSA-N 309.733 5.271 0 50 DKAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1c(Cl)cccc1Cl 398030 TXUFVGWWILCYPH-BXKDBHETSA-N 302.201 5.121 0 50 DKAA O=C(Nc1ccccc1Cl)Nc1cccc(Cl)c1Cl 398088 ZGJCMSWOBVSNAW-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA C[C@H]1CC[C@H](C)P1c1ccccc1P1[C@@H](C)CC[C@@H]1C 2512183 AJNZWRKTWQLAJK-VGWMRTNUSA-N 306.370 5.043 0 50 DKAA CCCCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)O 4546585 NLUNAYAEIJYXRB-VYOQERLCSA-N 320.473 5.188 0 50 DKAA endogenous,in-man CCCCCn1cc(C(=O)Cc2ccccc2)c2ccccc21 28460304 AMCPOEOUXQWESI-UHFFFAOYSA-N 305.421 5.257 0 50 DKAA in-vivo CC(C)=C1[C@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12 101049831 WTFJMHRGKTWEBL-VXGBXAGGSA-N 304.286 5.170 0 50 DKAA Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1C 309078 RHBNFJMAZPLANE-VQHVLOKHSA-N 320.219 5.262 0 50 DKAA COC(=O)/C(=C/c1cc(C)cc(C)c1)c1ccc2ccccc2c1 2023164 MBHLQTRBBTXYSF-FYJGNVAPSA-N 316.400 5.170 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC 4521469 QWDCYFDDFPWISL-JEBPEJKESA-N 316.485 6.081 0 50 DKAA investigational O=C(O)CCCCCCCCCCCCCCCCCO 14494633 VLHZUYUOEGBBJB-UHFFFAOYSA-N 300.483 5.305 0 50 DKAA biogenic,in-vitro CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(Cl)c1 363070 PIUCOWDKQOZPEK-UHFFFAOYSA-N 315.844 5.839 0 50 DKAA CCCCCc1ccc(-c2ccc(-c3noc(CC)n3)cc2)cc1 2485731 YUUYSDKQSFRBBN-UHFFFAOYSA-N 320.436 5.699 0 50 DKAA CC(C)c1ccc(-c2ccc(=S)n(-c3ccccc3)n2)cc1 544574 UQQQRPJEZWORCH-UHFFFAOYSA-N 306.434 5.392 0 50 DKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc1 1228251 GATVDKGXABBYPC-VGOFMYFVSA-N 307.437 5.585 0 50 DKAA Cc1cccc(Oc2ccc(NC(=O)c3ccccc3F)cc2)c1 482311 KJBHJHFGQWPSOM-UHFFFAOYSA-N 321.351 5.179 0 50 DKAA CC(C)C1=CC2=CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 968227 RSWGJHLUYNHPMX-LFGUQSLTSA-N 302.458 5.206 0 50 DKAA in-vitro CCCCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1 2896088 OVHDYLKRDBMWGO-UHFFFAOYSA-N 319.404 5.140 0 50 DKAA CC(C)c1cc(Br)cc(C(C)C)c1Br 67802560 WKGQNYMQIYJEDX-UHFFFAOYSA-N 320.068 5.458 0 50 DKAA O=C(Oc1ccccc1Cl)C(c1ccccc1)c1ccccc1 38642 QPEVQYPOGGCKEU-UHFFFAOYSA-N 322.791 5.078 0 50 DKAA Clc1ccc(Cc2cnc(Nc3ccccc3)s2)cc1 3066967 BKDJZCWAZGMRSH-UHFFFAOYSA-N 300.814 5.131 0 50 DKAA O=C(Nc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408646 DUNHEWVUYXOHIL-UHFFFAOYSA-N 304.349 5.123 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CCC21OCCO1 39939852 HYRVUPNSVAXEHE-XVMXLUHGSA-N 318.501 5.162 0 50 DKAA Cc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1C 452720 VGJRAYQROSOHNX-XSFVSMFZSA-N 317.388 5.076 0 50 DKAA Fc1cccc(NC(=S)Nc2ccccc2-c2ccccc2)c1 618528 VEEYQRPQQXLZQR-UHFFFAOYSA-N 322.408 5.302 0 50 DKAA CC[C@@H](C)c1ccccc1OCCCCN1CCC(C)CC1 4845561 DLHQLRBCATXJFK-GOSISDBHSA-N 303.490 5.091 0 50 DKAA CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC 25721681 GWJCFAOQCNNFAM-NQLNTKRDSA-N 322.533 6.753 0 50 DKAA in-vitro CCCCN(CCCC)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 143413738 LKTJGVWHXYHFIU-QWFCFKBJSA-N 309.538 5.120 0 50 DKAA CC(C)O[C@@H]1CCc2cc(-c3ccc4ccc(O)nc4c3)ccc21 854205593 PDSVSBAFJZSEAL-HXUWFJFHSA-N 319.404 5.020 0 50 DKAA CCn1c2ccccc2c2cc(CN(C)C3CCCCC3)ccc21 1226461 PQTRMKPUVIERPN-UHFFFAOYSA-N 320.480 5.579 0 50 DKAA CCOc1ccc(OCCCOc2cccc(C(C)C)c2)cc1 2987032 MQIZBKGMCYDCMX-UHFFFAOYSA-N 314.425 5.057 0 50 DKAA C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12)OCCO3 257346122 RMMFWQIZXVCEAG-GXUNQHPWSA-N 318.501 5.162 0 50 DKAA CCCc1cc(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 409130 WTPWEQKVUBGJOE-UHFFFAOYSA-N 322.335 5.298 0 50 DKAA c1ccc(CNc2nc(-c3ccc4ccccc4c3)cs2)cc1 453890 YDDATBFCXSUGQF-UHFFFAOYSA-N 316.429 5.575 0 50 DKAA CCOC1=C[C@H]2CCC3=C(CCc4c(OC)cccc43)[C@]2(C)CC1 4532406 WRJDELMYXCHDEW-IVZQSRNASA-N 324.464 5.526 0 50 DKAA CC(C)CCCCCCCCCCCCCCCCC(=O)O 4557048 UCDAVJCKGYOYNI-UHFFFAOYSA-N 312.538 6.969 0 50 DKAA biogenic,in-vitro C1=Nc2ccccc2/C1=C(\c1ccncc1)c1c[nH]c2ccccc12 22309263 QEPSJYUXIPQKBQ-ZBJSNUHESA-N 321.383 5.238 0 50 DKAA C[C@@H]1CCC[C@@H](C)N1CCOC(c1ccccc1)c1ccccc1 96027619 BWQCOHRVHXDDDT-RTBURBONSA-N 323.480 5.056 0 50 DKAA CCN(CC)C(=S)SC12C[C@H]3C[C@@H](CC(CC)(C3)C1)C2 100394848 REKKKWNSYWZJCF-JCAIJIATSA-N 311.560 5.095 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC(F)(F)[C@H]4CCCC[C@]43C)[C@@H]1CCC2=O 257345674 FZODUPVRMSULRC-IAUIDUKPSA-N 310.428 5.234 0 50 DKAA Cc1cc(C)c(C(=O)Nc2c(C)cc(C)cc2Cl)c(C)c1 145251 GDKDDIDCUKTDIF-UHFFFAOYSA-N 301.817 5.134 0 50 DKAA Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl 294550 YCYDXOVJXVALHY-UHFFFAOYSA-N 323.990 5.378 0 50 DKAA biogenic,in-vivo Cc1cccc(C)c1NC(=O)Nc1cc(Cl)ccc1Cl 397989 DLNXNJTTZVUOMU-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA c1ccc(CCc2ccc(Cc3cccc4ccccc34)cc2)cc1 2556893 UKRRCRMJNMWWMZ-UHFFFAOYSA-N 322.451 6.216 0 50 DKAA in-vitro Cc1cccc(Oc2ccc3c(c2)Oc2ccccc2NC3=O)c1 4743913 QRHDPMZERFJJIO-UHFFFAOYSA-N 317.344 5.145 0 50 DKAA aggregator CCCc1cc(=O)oc2c(C)c(O[C@H](C)c3ccccc3)ccc12 306648 YXEFWVCTKZUNNK-OAHLLOKOSA-N 322.404 5.194 0 50 DKAA FC(F)(F)c1ccc(Oc2ccc(Cl)c3ccccc23)nc1 471852 APRJFCYUNNAPBI-UHFFFAOYSA-N 323.701 5.699 0 50 DKAA Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Sc3ccccc32)cc1 5753054 NZCGNZKZKZVYHY-UNMCSNQZSA-N 316.469 6.364 0 50 DKAA CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC 25721728 XQAVRBUXEPJVRC-JSIPCRQOSA-N 320.517 6.529 0 50 DKAA Brc1cc2ccc3ccccc3c2c2ccccc12 115998025 WWCQJSKCEVYQID-UHFFFAOYSA-N 307.190 5.909 0 50 DKAA CC(C)Oc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 144404 TWIBQNCTTPLZTR-UHFFFAOYSA-N 311.425 5.024 0 50 DKAA Cc1cc(C)cc(NC(=O)c2sc3ccccc3c2Cl)c1 176163 GWCWPIUPIZATJC-UHFFFAOYSA-N 315.825 5.424 0 50 DKAA CCOC(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 4141848 XCWQQFURIFHICA-OAQYLSRUSA-N 323.436 5.138 0 50 DKAA CCCCCCn1cccc1C(=O)c1cccc2ccccc12 95705039 BLHPKPCKNONGJP-UHFFFAOYSA-N 305.421 5.453 0 50 DKAA in-vitro Cc1cc(-c2csc(Nc3ccc(F)cc3)n2)c(F)cc1F 2325824072 OFMSREFDKITTRZ-UHFFFAOYSA-N 320.339 5.279 0 50 DKAA CC(C)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 342128 SJWSSHZCWAZTRQ-UHFFFAOYSA-N 303.789 5.117 0 50 DKAA Cc1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1 1508121 JLLRJFBVQKEVHR-UHFFFAOYSA-N 318.401 5.010 0 50 DKAA COc1ccc2nc(C)c(CC=C(Cl)Cl)c(Cl)c2c1 446535 JYHARKHZGPERLD-UHFFFAOYSA-N 316.615 5.067 0 50 DKAA O=C(NCCC1=CCCCC1)Nc1ccc(Cl)c(Cl)c1 474826 RXXZOCBIWPGJIZ-UHFFFAOYSA-N 313.228 5.005 0 50 DKAA CC(C)(C)c1cc(C(C)(C)C)c([N+]([O-])=S)c(C(C)(C)C)c1 4566276 NJYGNXSSLYFCOV-UHFFFAOYSA-N 307.503 5.451 0 50 DKAA C[C@@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4988783 HDJMLRURBDOEBG-OAHLLOKOSA-N 315.844 5.364 0 50 DKAA Cc1ccc([C@H]2C[C@H](c3ccccc3)Sc3ccccc32)cc1 5753105 NZCGNZKZKZVYHY-IFMALSPDSA-N 316.469 6.364 0 50 DKAA O=C1c2cccc3cccc(c23)C(=O)C1c1cccc2ccccc12 100670217 JJVZZACZUJGWQU-UHFFFAOYSA-N 322.363 5.156 0 50 DKAA Cc1ccc(N2C(=S)c3cccc4cccc(c34)C2=S)cc1 389376 HNZSVDXWZRKLMJ-UHFFFAOYSA-N 319.454 5.019 0 50 DKAA c1ccc2c(-c3csc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 103926 PJCNOTRGTINARI-UHFFFAOYSA-N 315.401 5.440 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1 396892 OLWLXCAHJQBUKL-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCC(=O)O 95644674 ZXBWLXDDSYHRTE-FYMJEONPSA-N 322.489 5.652 0 50 DKAA in-vitro CCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc(F)cc1)N2 222354714 XJQJXDNUQCQSBP-NSISKUIASA-N 311.400 5.023 0 50 DKAA Cc1nc(C)c(Cl)c(Nc2cccc(Cl)c2)c1Cl 392066 BZAUHYGFYKDIBZ-UHFFFAOYSA-N 301.604 5.402 0 50 DKAA c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)nc1 4755226 BQCKTHQCKBPILA-UHFFFAOYSA-N 323.399 5.224 0 50 DKAA CCc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccc(F)cc1)N2 222354768 XJQJXDNUQCQSBP-PWIZWCRZSA-N 311.400 5.023 0 50 DKAA C[C@H]1CC(C)(C)Nc2ccc(-c3ccc4ccc(O)nc4c3)cc21 1875344510 GFMWURWRKDXCKZ-ZDUSSCGKSA-N 318.420 5.305 0 50 DKAA CCOc1ccc([C@H]2Nc3ccccc3C(CC)(CC)O2)cc1 91852 YLEGVVLFGXFLCF-IBGZPJMESA-N 311.425 5.242 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1Cl 398158 BRELHNYXQWNEDE-UHFFFAOYSA-N 315.844 5.839 0 50 DKAA Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 455099 UYGKKVPIQYHJLB-UHFFFAOYSA-N 322.113 5.387 0 50 DKAA Cc1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 2998201 ARSKEHKFNZNDRY-UHFFFAOYSA-N 323.436 5.060 0 50 DKAA C[C@@H](NCC[C@H](Cc1ccccc1)c1ccco1)c1ccccc1 4040588 XGUHOBOCZIFLSU-WIYYLYMNSA-N 319.448 5.347 0 50 DKAA biogenic c1csc(-c2cc(-c3cccs3)cc(-c3cccs3)c2)c1 4114315 UBHPRZXDFVCNHZ-UHFFFAOYSA-N 324.495 6.872 0 50 DKAA in-vitro O=C(Nc1ccc2ccccc2c1)Nc1cccc2ncccc12 22204726 QBEVTIGGMWVOJW-UHFFFAOYSA-N 313.360 5.032 0 50 DKAA FC(F)(F)c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1 72240698 XDPMXBQPIUEBBA-UHFFFAOYSA-N 323.705 5.046 0 50 DKAA Cc1ccc(OCCCCOc2cccc3cccnc23)c(C)c1 2984892 WFYJBDCLAWDIOW-UHFFFAOYSA-N 321.420 5.090 0 50 DKAA CCCCCCN(CCCCCC)C(=S)NCc1ccco1 5041764 GSZSICVYOFIZRA-UHFFFAOYSA-N 324.534 5.117 0 50 DKAA CC(=O)c1sccc1-c1ccc([C@H](C)N2CCCCC2)cc1 426668276 IBDXACIFVSZGJS-AWEZNQCLSA-N 313.466 5.165 0 50 DKAA CC[C@@H](C)N(C(=O)c1cc(Cl)ccc1Cl)[C@H](C)CC 473378 JAIKSOZXPGVYRA-GHMZBOCLSA-N 302.245 5.033 0 50 DKAA COc1ccc2c(c1)[C@@H](Sc1ccccc1)c1ccccc1O2 618492 BHMKPNMEWKVXQN-FQEVSTJZSA-N 320.413 5.683 0 50 DKAA Cc1ccc(C(=O)COc2ccc(-c3ccccc3)cc2)cc1C 1161467 GRQYHSUKCBMCRC-UHFFFAOYSA-N 316.400 5.232 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@@H]3[C@]2(C)C1 5227223 YBOIMNLIYVGNEV-MVYRNHQGSA-N 318.501 5.351 0 50 DKAA Cc1ccc(Sc2c(-c3ccccc3)nc3ccccn23)cc1 88119 SZQQNFCTRZXZRT-UHFFFAOYSA-N 316.429 5.461 0 50 DKAA COc1ccc(-c2csc([C@@H]3CCSC(C)(C)C3)n2)cc1 328164 DCBYAZMQZFHAPO-CYBMUJFWSA-N 319.495 5.208 0 50 DKAA Cc1ccccc1NC(=O)Oc1ccc(C2CCCCC2)cc1 401536 KPZNCEYSQLOSGE-UHFFFAOYSA-N 309.409 5.654 0 50 DKAA CCCCc1cc(=O)oc2cc(OCc3ccccc3C)ccc12 2811963 RWZUCFGGMCRRIY-UHFFFAOYSA-N 322.404 5.023 0 50 DKAA CN(C)[C@H](CC(c1ccccc1)c1ccccc1)c1ccccc1 96026444 CIMMFSJMTAYXDT-HSZRJFAPSA-N 315.460 5.512 0 50 DKAA CC(C)(C)[Si](C)(C)n1ccc2c(Br)cccc21 169808702 LTHHTJMKYUPWCR-UHFFFAOYSA-N 310.311 5.257 0 50 DKAA FC(F)(F)c1ccc(-c2nc(-c3cccs3)cs2)cc1 1857798700 ZCKZYJQGOJVURJ-UHFFFAOYSA-N 311.353 5.557 0 50 DKAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257346205 UYRKOPHGLDACOQ-GFIIKOOJSA-N 318.501 5.208 0 50 DKAA C/C=C1/CC[C@@H]2C3=C(CC[C@@]12C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3 1772820355 MPZZQTJQOCMQRT-HMZQJAPYSA-N 312.497 5.855 0 50 DKAA CC(C)n1c(COc2ccc3ccccc3c2)nc2ccccc21 104935 VQWOQNJCIPHKDE-UHFFFAOYSA-N 316.404 5.349 0 50 DKAA OCCCCCCCCCCCCCCCCCCCCO 4202515 PGMMMHFNKZSYEP-UHFFFAOYSA-N 314.554 5.993 0 50 DKAA endogenous,in-man CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)O 13507098 YZXBAPSDXZZRGB-MLFLMRJSSA-N 304.474 6.217 0 50 DKAA Fc1cccc([C@H]2CCN(CC3CC3)c3ccccc3S2)c1 14991421 CHBHXAZLERISDJ-GOSISDBHSA-N 313.441 5.279 0 50 DKAA Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl 42191 JVGHLPMDXAUGIN-UHFFFAOYSA-N 301.798 5.115 0 50 DKAA FC(F)(F)c1cc(Nc2ccccc2-c2ccccc2)ccn1 1398714 XMJSRZLLFUQPFI-UHFFFAOYSA-N 314.310 5.511 0 50 DKAA CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496298 JBSCUHKPLGKXKH-KZTFMOQPSA-N 320.473 5.428 0 50 DKAA endogenous,in-man CCOc1ccc([C@H]2CC[C@@H](c3ccc(OCC)cc3)C2)cc1 15636855 XGYIACNGMNJGGO-KDURUIRLSA-N 310.437 5.535 0 50 DKAA c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccn2)cc1 15781911 IHRCTGKPHJCRRM-UHFFFAOYSA-N 321.423 5.464 0 50 DKAA C(=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1ccccc1 71787254 XDUCNYRYVQDFNH-YWNVXTCZSA-N 308.424 6.497 0 50 DKAA Cc1coc2c1c(C)cc1oc(=O)c(Cc3ccccc3)c(C)c12 95471 ORJCBKPUZUBSPQ-UHFFFAOYSA-N 318.372 5.055 0 50 DKAA biogenic Cc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@H]32)cc1 15014704 ASTJYIXIQHSYLR-SNRMKQJTSA-N 313.828 5.283 0 50 DKAA CC[C@@H](C)NCCCCOc1cccc(Oc2ccccc2)c1 2822766 LZQGXSYZBXDUHC-QGZVFWFLSA-N 313.441 5.026 0 50 DKAA CC[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346349 YPJWELBXJVCNGC-BJSXQCTJSA-N 302.502 5.624 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 2493370 WEGCZFSTGDWTPD-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccco3)o2)o1 2519620 MYPXDINRGLTXRT-UHFFFAOYSA-N 304.301 5.031 0 50 DKAA CCCCc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 2986352 RWGVWPFMDDOQMP-UHFFFAOYSA-N 303.405 5.435 0 50 DKAA Cc1nn(-c2ccccc2)c(C)c1Sc1ccc(Cl)cc1 285897 KZVFDNVQLAMANL-UHFFFAOYSA-N 314.841 5.294 0 50 DKAA CCCC(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 444596 NXEQBFGTPQALHT-UHFFFAOYSA-N 322.408 5.159 0 50 DKAA Clc1ccc(OCCSc2ccccc2)c2ncccc12 2862866 YKRVSDLPSCWOOG-UHFFFAOYSA-N 315.825 5.059 0 50 DKAA O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1 87040 OTWRTYVZRQVRKX-UHFFFAOYSA-N 303.365 5.074 0 50 DKAA CCN(C(=O)Nc1cccc2ccccc12)c1ccccc1C 399592 SVSLWTZNTWNLIX-UHFFFAOYSA-N 304.393 5.207 0 50 DKAA Cc1ccc(C(C)C)c(OCCCN(C)Cc2ccccc2)c1 2822768 VDTIHKPXBJQSNY-UHFFFAOYSA-N 311.469 5.019 0 50 DKAA CSc1ccc2nc(NCc3ccc(F)cc3)cc(C)c2c1 23634175 HNZACRIUPCRFAN-UHFFFAOYSA-N 312.413 5.016 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 253497613 XJBMGBWQXGCCNJ-PZAQWVNCSA-N 316.485 5.271 0 50 DKAA CSc1ccccc1C(=O)Nc1ccccc1-c1ccccc1 2652665 BFKXRRSTDCHGJU-UHFFFAOYSA-N 319.429 5.328 0 50 DKAA CC(C)(C)NCCCCOc1ccc(Cl)cc1C(C)(C)C 3001258 SKKHCNZMAHEQCV-UHFFFAOYSA-N 311.897 5.185 0 50 DKAA CCOc1ccccc1OCCOc1ccc([C@H](C)CC)cc1 4701955 OVALSCDUFLJTOY-MRXNPFEDSA-N 314.425 5.057 0 50 DKAA C[C@H](CCc1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21 5687685 RNDZJBDDKDIPLI-GFCCVEGCSA-N 316.857 5.546 0 50 DKAA O=C(CCC1CCCC1)Nc1ccc(Nc2ccccc2)cc1 375679 HUJINJQYIQZUPZ-UHFFFAOYSA-N 308.425 5.339 0 50 DKAA FC(F)(F)c1nc(Nc2ccccc2Cl)c2ccccc2n1 14077712 HDZLAXHHSPUVBZ-UHFFFAOYSA-N 323.705 5.046 0 50 DKAA Nc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1 95933665 MSSVJLBZMVKSHM-UHFFFAOYSA-N 321.423 6.270 0 50 DKAA c1csc(-c2nc3sc(-c4cccs4)nc3s2)c1 113901 OXWNGQFNXFDVAI-UHFFFAOYSA-N 306.462 5.210 0 50 DKAA CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1050767 NIWACWSSXUJDKQ-UHFFFAOYSA-N 324.207 5.033 0 50 DKAA c1ccc(Cn2nc(-c3ccccc3)cc2-c2ccccc2)cc1 2565317 SPDNFGYQGJFVTA-UHFFFAOYSA-N 310.400 5.265 0 50 DKAA biogenic C[C@H]1CCCC[C@H]1c1nc(-c2ccccc2)nc2ccccc12 4541739 DFKCZTOBOYQYCU-DOTOQJQBSA-N 302.421 5.591 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4CCCC[C@]4(C)[C@@H]3CC[C@]12C 5228084 LQNDSPNITHMELD-SQDPYLFBSA-N 316.485 5.271 0 50 DKAA CC(C)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1 71772021 NPDGEUFCMFKRER-UHFFFAOYSA-N 316.469 6.583 0 50 DKAA Cc1ccc(C)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 2172436 XWYZWENRGSOHMY-UHFFFAOYSA-N 315.416 5.074 0 50 DKAA CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 58582386 RWWVEQKPFPXLGL-UMGGQSCQSA-N 302.458 5.206 0 50 DKAA Cc1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)c(Cl)c1 342150 NVLUQSCNNJFOCU-UHFFFAOYSA-N 315.844 5.089 0 50 DKAA CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3CCCC[C@@]32C)[C@@H]2CCC[C@@]21C 257346382 ZQBFWOXZHQOBBR-KEDMDAKRSA-N 318.501 5.351 0 50 DKAA CCCC[C@H](C(=O)Nc1nc2c(s1)CC(C)(C)CC2)C(C)C 1875357463 IFPOHXHJUMCWGM-ZDUSSCGKSA-N 322.518 5.059 0 50 DKAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1 555048 BYYVZOMOKYLCOR-CYBMUJFWSA-N 319.857 5.076 0 50 DKAA CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(=O)O 34961850 YKIOHMXLFWMWKD-SROXAULOSA-N 318.457 5.204 0 50 DKAA in-vitro C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]21CS1 253499511 GNGCLVAAJKWTTQ-PHJNVHRLSA-N 304.543 5.905 0 50 DKAA biogenic O=C(Nc1cc(Cl)c(Cl)cc1Cl)NC1CCCCC1 396316 ONWSUJDGBXXRHW-UHFFFAOYSA-N 321.635 5.101 0 50 DKAA Cc1ccccc1SC(=O)Nc1cccc(Cl)c1Cl 400380 XSSDVZWZJFIVHS-UHFFFAOYSA-N 312.221 5.626 0 50 DKAA Cc1ccccc1-c1ccn(-c2ccccc2)c1-c1ccccc1 5394629 NDRHFHLCTLWSIO-UHFFFAOYSA-N 309.412 6.120 0 50 DKAA CC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 16347026 GPQVVJQEBXAKBJ-YQLHGUCYSA-N 318.457 5.204 0 50 DKAA endogenous,in-man C[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257345915 MWIKZSGBRAUPDB-ZSNHLWMUSA-N 318.545 5.662 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(Cl)N=O 257346230 VLPDVHYMJBNCEI-OHNZXXHYSA-N 323.908 6.121 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1cc(F)c(F)cc1Cl 312001 LMULZKVWTMMULM-UHFFFAOYSA-N 317.722 5.024 0 50 DKAA CC(C)(CCC(=O)Nc1ccc(F)cc1F)C1CCCCC1 1162701 WAQQODANDZMUNI-UHFFFAOYSA-N 309.400 5.290 0 50 DKAA CCCCC/C=C/C[C@@H]1O[C@@H]1C/C=C/C/C=C/CCCC(=O)O 4544321 DXOYQVHGIODESM-PEXLBLHQSA-N 320.473 5.428 0 50 DKAA endogenous,in-man F[C@@H]1CC[C@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325864651 UUZUCASURQQRTD-DZGCQCFKSA-N 319.807 5.682 0 50 DKAA CC(C)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1 2162208 OXJXSXOIBVLZTE-UHFFFAOYSA-N 324.423 5.943 0 50 DKAA COc1ccc(OCCCCOc2ccc3ccccc3c2)cc1 2904416 SSYUCJZAJPWIJK-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA Oc1cccc2ccc(/C=C/c3ccc(Cl)c(Cl)c3)nc12 4978767 DIBBYDCUKYNIKH-QPJJXVBHSA-N 316.187 5.418 0 50 DKAA CC(C)(C)OC(=O)n1ccc2cc(OCc3ccccc3)ccc21 44857452 YCFZVONIZHVXGU-UHFFFAOYSA-N 323.392 5.004 0 50 DKAA c1ccc2c(c1)Oc1ccccc1N2c1cccc2nccnc12 2332237462 VDKYUGNOLMLLPP-UHFFFAOYSA-N 311.344 5.205 0 50 DKAA Cc1ccccc1C1N(c2ccccc2)CCN1c1ccccc1 1807038 DTHXHMPEFWHXQJ-UHFFFAOYSA-N 314.432 5.020 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1ccccc1 2872321 AFMCIWHHXLWTKU-UHFFFAOYSA-N 322.795 5.651 0 50 DKAA CC(C)c1cccc(C(C)C)c1OCCCN1CCCCC1 2899432 KYKRPPYQRYACTO-UHFFFAOYSA-N 303.490 5.188 0 50 DKAA Brc1ccc(-c2ccc(-c3ccccc3)s2)cc1 38482281 YMDCOEOZWHXGTM-UHFFFAOYSA-N 315.235 5.845 0 50 DKAA in-vitro CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc(C)cc2C)cc1 2534650 VLHJOJLAHIYPKK-QSOAKEGCSA-N 307.437 5.469 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C 257345927 NDOGHGPXASMNSD-MIYOPJBESA-N 300.486 5.234 0 50 DKAA O=C(Nc1cccc(Cl)c1)c1sc2ccccc2c1Cl 41623 XWLGIRISNFHAKQ-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O 88654 ACEOGKCUHBANAL-UHFFFAOYSA-N 304.345 5.131 0 50 DKAA biogenic C[C@@H](CC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 303294 KGYOEUKVXKPFIA-NSHDSACASA-N 308.208 5.126 0 50 DKAA Cc1c(NC(=O)CC(C)C)cccc1-c1nc2ccccc2s1 858547 NZYZHNJDDDXGJY-UHFFFAOYSA-N 324.449 5.256 0 50 DKAA CCCCCC1=C/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 101033062 SZXDNGVQRDTJSD-FOWTUZBSSA-N 323.440 5.341 0 50 DKAA biogenic,in-vitro C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C 69203 ZQLHQNZQMGPPRV-CRAIPNDOSA-N 322.452 5.011 0 50 DKAA CC[C@H](C)N(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)CC 2774291 CQISCKNZIWUPIB-IRXDYDNUSA-N 309.453 5.393 0 50 DKAA c1ccc(-c2ccc(Nc3cccc(-c4ccccc4)c3)cc2)cc1 168875290 CSFNUYPFWSRMET-UHFFFAOYSA-N 321.423 6.764 0 50 DKAA Brc1ccc(-c2ccccc2)c2oc3ccccc3c12 2049178268 MOFZWXIXTVLLAC-UHFFFAOYSA-N 323.189 6.016 0 50 DKAA Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1 198689 PFSIIDWJNLZHDU-FMIVXFBMSA-N 304.780 5.540 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)c1csc2ccccc12 356079 HIZDCFJEERXDNU-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA Oc1cccc2ccc(/C=C/c3cccc(Cl)c3Cl)nc12 4755390 KTOMKMRACZIUGS-VQHVLOKHSA-N 316.187 5.418 0 50 DKAA CCCCOc1ccc(/C=C/C(=O)Nc2c(C)cccc2C)cc1 1779228 UNESMBJOVCDMLJ-SDNWHVSQSA-N 323.436 5.134 0 50 DKAA COc1ccccc1OCCCCOc1ccccc1C(C)C 2904661 FXPBMLPIEXISMX-UHFFFAOYSA-N 314.425 5.057 0 50 DKAA C[C@H](CNCc1cccc2cc(Cl)ccc12)c1ccccc1 2325842280 TUGAXCPBEOITJX-OAHLLOKOSA-N 309.840 5.387 0 50 DKAA Cc1cc(Br)ccc1NC(=O)CCC1CCCCC1 312305 RNJULJOWGHSHBQ-UHFFFAOYSA-N 324.262 5.057 0 50 DKAA Cc1cc(OC(=O)Nc2ccc(C)c(Cl)c2)ccc1Cl 399574 HAFKRBRKMQEWJB-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1c(C(=O)c2ccc(-c3ccccc3)cc2)cnc2ccccc12 1394719 GHMZCUXABOIUMB-UHFFFAOYSA-N 323.395 5.441 0 50 DKAA Clc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 2894064 WJYNIKSEPGFCHM-UHFFFAOYSA-N 323.823 5.531 0 50 DKAA c1ccc(OCCCN2CCC(CC3CCCCC3)CC2)cc1 96027168 ISDMEKHSSMAFGB-UHFFFAOYSA-N 315.501 5.138 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@]2(C)C1 257346318 YBOIMNLIYVGNEV-YCQAMALFSA-N 318.501 5.351 0 50 DKAA Cc1cc(C)c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1 526061657 FLFWWGQQNBDVES-UHFFFAOYSA-N 313.750 6.028 0 50 DKAA Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 305154 VDBPJKSFSOYLPY-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Oc1ccccc1-c1nc(-c2cccs2)c(-c2cccs2)[nH]1 1459398 LTPBGMBMUVXQAL-UHFFFAOYSA-N 324.430 5.239 0 50 DKAA CC(=O)c1ccc(COc2ccc(-c3ccccc3)cc2)cc1 1124637 NPZFATYZWDMOOJ-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA C[C@H](c1ccccc1)[C@@H](c1ccccc1)[S@@](=O)c1ccccc1 3132671 RMVOZLOQJXBSQX-FRGLQRNOSA-N 320.457 5.339 0 50 DKAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)Nc1ccccc1 261042 CGMKEHFXLIZFQF-AWEZNQCLSA-N 324.424 5.020 0 50 DKAA Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C)cc2)cc1 1233244 CADAMBSHNNZLNB-UHFFFAOYSA-N 310.400 5.581 0 50 DKAA COc1ccc([C@@H](C)c2ccccc2)cc1[C@@H](C)c1ccccc1 1635522 LSILZVKNUDAPDE-ROUUACIJSA-N 316.444 5.999 0 50 DKAA Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1 2761595 JGBIUWCBWQIMPH-UHFFFAOYSA-N 323.421 5.071 0 50 DKAA CCCCC[C@@H]1O[C@@H]1CCCC/C=C\CCCCCCC(=O)O 27646989 FFYIZOYJCCKMDJ-QKJYYDANSA-N 324.505 5.876 0 50 DKAA in-vitro O=C(Nc1ccccc1-c1ccccc1)c1cccc2ccccc12 1579146 SUIDAMSIJQBKAN-UHFFFAOYSA-N 323.395 5.759 0 50 DKAA COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@H]12 4775500 OVXRPXGVKBHGQO-KOUHRCEDSA-N 316.485 5.295 0 50 DKAA biogenic,in-vitro O=C(Nc1ccc2c(c1)oc1ccccc12)NC1CCCCC1 5102580 UAJPVHNXPOUXLK-UHFFFAOYSA-N 308.381 5.040 0 50 DKAA CN(C)[C@@H](CC(c1ccccc1)c1ccccc1)c1ccccc1 96026443 CIMMFSJMTAYXDT-QHCPKHFHSA-N 315.460 5.512 0 50 DKAA CCC[C@@H](NCCC(F)F)c1ccc(Oc2ccccc2)cc1 2325822416 WRLYPQODLZKRPS-GOSISDBHSA-N 319.395 5.565 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)ccc1C 395419 OKMNQSHZGJLOOK-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl 444661 LUVJRFSWVZTPSG-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA c1ccc(OCc2nc3ccccc3n2CC2CCCCC2)cc1 2873049 IKBUXXRNXRFKBF-UHFFFAOYSA-N 320.436 5.196 0 50 DKAA Clc1ccc(OCCCCCN2CCCCC2)c(Cl)c1 2899473 DEVVRHCBSXMZPX-UHFFFAOYSA-N 316.272 5.028 0 50 DKAA Fc1c(Cl)cc(NCc2csc(C3CC3)n2)cc1Cl 170612329 KBUWXZVVDCKHNR-UHFFFAOYSA-N 317.216 5.079 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1ccccc1-c1ccccc1 1132757 GBFNHCHIFJAGOC-UHFFFAOYSA-N 323.395 5.759 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Oc1cc(C)c(Cl)c(C)c1 4800848 NMSRUWRNPWHCDY-UHFFFAOYSA-N 324.207 5.530 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2cccc3ccccc23)cc1 5476798 QAXPAKNRAJNGIQ-HNNXBMFYSA-N 303.405 5.606 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1C 398128 KRSRHSKLKMGZJB-UHFFFAOYSA-N 302.805 5.163 0 50 DKAA O=P(Cc1ccccc1)(Cc1ccccc1)c1ccccc1 1705926 LGYXFWWXWCPFHQ-UHFFFAOYSA-N 306.345 5.075 0 50 DKAA Cc1ccc(C(=S)N(c2ccccc2)c2ccccc2)cc1 2023011 JCCCYSLNKSLJNM-UHFFFAOYSA-N 303.430 5.509 0 50 DKAA Cc1cccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 4712890 CAPBBJNLWNROJW-UHFFFAOYSA-N 301.345 5.147 0 50 DKAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cl)c(Cl)c1 396214 VNAPVYSFXFQVNH-NOZJJQNGSA-N 302.201 5.121 0 50 DKAA COc1ccccc1OCCCCOc1cccc2ccccc12 2904285 ATXPONVFTLJZOM-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA CC(C)(C)Cc1nc2ccccc2n1CCCOc1ccccc1 12381445 TXNRHHKTHBEZAA-UHFFFAOYSA-N 322.452 5.094 0 50 DKAA CC(C)(CCCCCCCCCCC(C)(C)C(=O)O)C(=O)O 71767160 WAZHJKKFQRONHO-UHFFFAOYSA-N 314.466 5.109 0 50 DKAA CCc1ccccc1NC(=O)/C=C/c1c(Cl)cccc1Cl 146040 QBCCNQARPGYVHO-ZHACJKMWSA-N 320.219 5.208 0 50 DKAA Cc1ccc2nc(SCc3cccc(Cl)c3)nc(C)c2c1 475113 UJZCZBHZIQUWOW-UHFFFAOYSA-N 314.841 5.192 0 50 DKAA COc1cccc(Oc2ccc(Oc3cccc(OC)c3)cc2)c1 2512224 CYWQTTRVWKESKY-UHFFFAOYSA-N 322.360 5.288 0 50 DKAA C[C@@H]1CCCC[C@H]1c1nc(-c2ccccc2)nc2ccccc12 4541738 DFKCZTOBOYQYCU-NVXWUHKLSA-N 302.421 5.591 0 50 DKAA O[C@]1(c2cccc3ccccc23)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21 247716851 NVEZUGIDBGDULK-HVFOVUBDSA-N 320.476 5.654 0 50 DKAA Clc1c(-c2nnc(-c3cccs3)o2)sc2ccccc12 36713 UMZYXKGFOFGFCO-UHFFFAOYSA-N 318.810 5.333 0 50 DKAA CCN(CC)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 258447 HYGIXGPPMXYTSS-UHFFFAOYSA-N 324.468 5.083 0 50 DKAA COc1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1 274515 NQFXTOCPRNPADR-UHFFFAOYSA-N 324.449 5.488 0 50 DKAA Brc1ccc2cc(OCc3ccccc3)ccc2c1 1405395 QVVBDTXZESAKDU-UHFFFAOYSA-N 313.194 5.181 0 50 DKAA in-vitro Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1C 2565375 ZCAQHKOORNKMPZ-UHFFFAOYSA-N 322.235 5.295 0 50 DKAA Clc1cc(-c2ccccc2)nc2ccc(Br)cc12 2583872 AYYIUMWXDCOPHR-UHFFFAOYSA-N 318.601 5.318 0 50 DKAA CC(C)(COCc1ccccc1)Nc1ccc(C(F)(F)F)cc1 257355038 JZBFKVSPZMRJGN-UHFFFAOYSA-N 323.358 5.113 0 50 DKAA Cc1c(Br)cccc1Nc1nccc2ccccc12 390460 YIVFWKMSOZFGFA-UHFFFAOYSA-N 313.198 5.049 0 50 DKAA CC1(c2ccc(O)cc2)CCC(C(C)(C)c2ccc(O)cc2)CC1 1635721 SPWZOJAIQZNNDX-UHFFFAOYSA-N 324.464 5.524 0 50 DKAA CCCCCc1ccc(OCCCC(=O)O)c(CCCCC)c1 4566441 RWRUKTWOERXGIE-UHFFFAOYSA-N 320.473 5.396 0 50 DKAA CC(C)c1ccccc1NC(=O)CSc1cccc(Cl)c1 5014091 JOPOUSWBYIPZAR-UHFFFAOYSA-N 319.857 5.194 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)NC2C3CC4CC(C3)CC2C4)o1 5031719 UOSYWJGWNBCUAK-ZXJCKZHESA-N 315.501 5.059 0 50 DKAA CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O 1857622050 SHGAZHPCJJPHSC-UHFFFAOYSA-N 300.442 5.603 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)c(C)c1 395426 GDKFMXKDCHKUDB-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA O=C(Nc1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 469057 SYWBAPLRZGJQBE-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA S=C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 2160328 UEOFECQMBDNUQK-UHFFFAOYSA-N 317.457 5.065 0 50 DKAA CCN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1 2727871 MEHODNFQDXMSSV-UHFFFAOYSA-N 321.873 5.350 0 50 DKAA CC[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 13328948 MFJSCUUARFIWAK-OAHLLOKOSA-N 323.223 5.266 0 50 DKAA Cc1nn2c(-c3ccccc3)ccnc2c1-c1cccc(Cl)c1 71754934 BIXMOXJGPMNCQS-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA CCCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O 95247 MPWUURJWEYUZQS-UHFFFAOYSA-N 318.372 5.467 0 50 DKAA biogenic CCc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1 456381 IMRYPWTUCOAYTG-UHFFFAOYSA-N 320.436 5.483 0 50 DKAA C[C@H](c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1 3136983 SFDHVWQZDXAMJV-UTKZUKDTSA-N 316.400 5.388 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)Oc1ccccc1Cl 396762 LKDZHGGMLDPGCE-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA c1ccc(-c2ccccc2OCCCCN2CCCCCC2)cc1 2839476 GOCMETWPMPECCN-UHFFFAOYSA-N 323.480 5.389 0 50 DKAA Cc1ccc2cccc(OCCOc3ccccc3C(C)C)c2n1 2825160 LJJQMQXDFUNQJN-UHFFFAOYSA-N 321.420 5.124 0 50 DKAA CC[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 13328944 ASZBLTYXJBRMGK-OAHLLOKOSA-N 323.223 5.266 0 50 DKAA O=C(Nc1cccc2ccccc12)/C(Cl)=C/c1ccccc1 54698 OJQNTUGQLKZIAF-LGMDPLHJSA-N 307.780 5.058 0 50 DKAA Cc1c(-c2ccc(C(C)C)cc2)nc2ccccc2c1C(=O)O 205281 QCYDLUSRDGFADT-UHFFFAOYSA-N 305.377 5.032 0 50 DKAA Cc1ccc(CN2CCC3(CC[C@H]4CCCC[C@H]4C3)CC2)cc1 2172290 WXYBOYFWGLNFBA-RTWAWAEBSA-N 311.513 5.568 0 50 DKAA CC(C)n1cc(C=O)c2c(-c3cc(F)c(F)cc3F)cccc21 114357835 YSETYTOTKOOCHT-UHFFFAOYSA-N 317.310 5.119 0 50 DKAA CCCCCCCCOc1ccc(C(=O)O)cc1C(F)(F)F 115388503 CAZVJSKHSOCIBU-UHFFFAOYSA-N 318.335 5.143 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(F)cnc21 198020205 HAFOIXWXVNRUNO-UHFFFAOYSA-N 310.464 5.338 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(C)s1 279468 GYKRGAUFBNWONR-UHFFFAOYSA-N 309.434 5.344 0 50 DKAA Cc1ccc(NC(=O)CCC2CCCCC2)c(Br)c1 375762 CNOOEQDEFUXUEG-UHFFFAOYSA-N 324.262 5.057 0 50 DKAA COc1cccc(OCCCCOc2cccc3ccccc23)c1 2904925 XDOAZYMVJJFVCO-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA C[C@@H]1CC(C)(C)CC(c2ccc(O)cc2)(c2ccc(O)cc2)C1 4976085 UMPGNGRIGSEMTC-OAHLLOKOSA-N 310.437 5.230 0 50 DKAA in-vitro CCCCOc1ccc(C(=O)Oc2cccc3ccccc23)cc1 5420627 ZACVEMMLCRXJGR-UHFFFAOYSA-N 320.388 5.238 0 50 DKAA Cc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)c1 398230 ZDVDLBIPHHKONB-UHFFFAOYSA-N 324.468 6.194 0 50 DKAA CC(C)(Cc1ccc(-c2cccc(Cl)c2Cl)cc1)C(=O)O 1615059088 VCQMVJLTXAZBFS-UHFFFAOYSA-N 323.219 5.314 0 50 DKAA FC(F)(F)c1cccc(-c2noc(-c3ccc(Cl)cc3)n2)c1 443336 IPPRWWGFMOUKJK-UHFFFAOYSA-N 324.689 5.076 0 50 DKAA Oc1ccc(-c2nccc(-c3ccc(-c4ccccc4)cc3)n2)cc1 1392803 MAUTVWQDLQESEX-UHFFFAOYSA-N 324.383 5.183 0 50 DKAA CCCCC[C@@]1(c2ccccc2)[C@H](c2ccccc2)[C@H]1CCCC 248153676 CKDYYUOMMWXYBB-SMIHKQSGSA-N 320.520 7.109 0 50 DKAA Cc1nc(Nc2ccccc2)sc1CC(Cl)(Cl)Cl 58315 BHGXNSYNSLZNBW-UHFFFAOYSA-N 321.660 5.108 0 50 DKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCCCC1 319286 POVNYYUHPKUOSR-UHFFFAOYSA-N 306.620 5.166 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2cc(Cl)ccc2C)cc1C 397527 RFFHNMKQYKMFMQ-UHFFFAOYSA-N 302.805 5.218 0 50 DKAA ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl 1689872 ZDYJWDIWLRZXDB-UHFFFAOYSA-N 318.030 6.188 0 50 DKAA biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 395862 DODWYERFAIIGNN-UHFFFAOYSA-N 322.795 5.651 0 50 DKAA CC(C)(C)c1ccc(SC(=O)Nc2ccc(F)cc2)cc1 400251 FHUXBASGFVJAJM-UHFFFAOYSA-N 303.402 5.447 0 50 DKAA O=C(CCNc1ccc(Oc2ccccc2)cc1)c1cccs1 403772 AYGLVMQZUBHJOE-UHFFFAOYSA-N 323.417 5.225 0 50 DKAA CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O 4544257 AHANXAKGNAKFSK-PDBXOOCHSA-N 306.490 6.441 0 50 DKAA in-man CC(C)(C)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 614112 VRFXHMCYVDCEPW-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC 3876027 SEGLCEQVOFDUPX-HZPDHXFCSA-N 322.426 5.553 0 50 DKAA biogenic,in-vitro O=C(Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1 5065606 HWCOWDHVQQUZBV-UHFFFAOYSA-N 317.344 5.335 0 50 DKAA Cc1ccc(-c2ccnc3c(-c4ccc(Cl)cc4)cnn23)cc1 71376186 MUYCMTNCHMXUJT-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA CC(C)Oc1ccccc1NC(=O)c1ccc(F)c2ccccc12 36275 GYPWCPBFYUKTGX-UHFFFAOYSA-N 323.367 5.018 0 50 DKAA CCCC[C@H](CC)COP(=O)(O)OC[C@H](CC)CCCC 12358608 SEGLCEQVOFDUPX-IYBDPMFKSA-N 322.426 5.553 0 50 DKAA biogenic,in-vitro CC(C)=C1[C@H]2C=C[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049919 VAFCNCQDVJHKDI-RNFRBKRXSA-N 320.046 6.387 0 50 DKAA CC(C)(C)c1ccc(NC(=O)c2scc3c2CCCC3)cc1 93195 OQARHHYOJDBQPH-UHFFFAOYSA-N 313.466 5.177 0 50 DKAA Cc1c(Cl)cccc1NC(=O)Nc1cccc2ccccc12 399590 BHCKHDWBNHUERH-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2O[C@@H](C)CC[C@H]21 3881658 RIDUKCBURFEWNE-RKOGWWSCSA-N 300.442 5.440 0 50 DKAA biogenic CCOc1ccc(Nc2cc(C)nc3ccc(Cl)cc23)cc1 6207521 NQNAQPVPGUVZAF-UHFFFAOYSA-N 312.800 5.339 0 50 DKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2)s1 15866959 DTAIGZBBJUQVKP-INIZCTEOSA-N 314.454 5.206 0 50 DKAA CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2cc(C)ccc21 267868 OGYDTIHLUNRBRO-UHFFFAOYSA-N 306.409 5.229 0 50 DKAA O=C(CC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1 315750 LXGGSGVBEZXSHF-UHFFFAOYSA-N 309.409 5.388 0 50 DKAA CCCCOc1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1 2989507 WIJNHKYCEDIQES-UHFFFAOYSA-N 317.816 5.080 0 50 DKAA CC[C@](C)(CC(c1ccccc1)c1ccccc1)c1ccccc1 3137003 QDZZOPZJOJDASM-XMMPIXPASA-N 314.472 6.577 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C 257345929 NDOGHGPXASMNSD-PWPXMAOPSA-N 300.486 5.234 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)Nc1cc(C)ccc1OC 610858 FSDMWLGDDYFZLZ-CQSZACIVSA-N 312.413 5.161 0 50 DKAA O=C(C[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1 2173426 XFMOIXTZMKSAPF-OAQYLSRUSA-N 318.441 5.793 0 50 DKAA Cc1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C 2507491 UJONYAVMBYXBJQ-UHFFFAOYSA-N 312.437 6.366 0 50 DKAA in-vitro CCc1noc(C)c1C(=O)Nc1c(C(C)C)cccc1C(C)C 2738217 INKCRQFALOMVMY-UHFFFAOYSA-N 314.429 5.045 0 50 DKAA CC(C)N(c1cc(-c2ccccc2)nc2ccccc12)C(C)C 4541727 FYDLFZXVVHRADN-UHFFFAOYSA-N 304.437 5.525 0 50 DKAA Cc1cc(NC2CCCCCCC2)nc2cc(Cl)ccc12 16667639 ABQQMPNSWOGDAW-UHFFFAOYSA-N 302.849 5.721 0 50 DKAA CCc1ccc(CC)c(N[C@H]2[C@H]3CCC[C@H]2c2ccccc2C3)c1 2325817772 VGZRYQSKPRGNOE-RRPUWOKSSA-N 319.492 5.732 0 50 DKAA Cc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2cc1C 1713781 IEAJHLSDPVLRQQ-UHFFFAOYSA-N 310.400 5.581 0 50 DKAA in-vitro Cc1ccc(C(=O)CCNc2ccc3c(c2)oc2ccccc23)o1 4757790 ZQNJYVPGSCVXSD-UHFFFAOYSA-N 319.360 5.172 0 50 DKAA Cc1ccccc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 101416 JOUCWECJBNGUHO-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC(C)=CCSc1c(C=O)c2ccccc2n1-c1ccccc1 336643 PZENMTLJJFIZKO-UHFFFAOYSA-N 321.445 5.501 0 50 DKAA O=C(c1ccc(Cl)cc1)N(C1CCCCC1)C1CCCCC1 2832036 BMQOLGWVHWPNTP-UHFFFAOYSA-N 319.876 5.448 0 50 DKAA CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC 3875927 RVWOWEQKPMPWMQ-SFHVURJKSA-N 314.510 5.392 0 50 DKAA biogenic Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)c1 36620888 XNEOAJPZPCVYDT-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OCC 83330900 YVGCHYVFHLTZIM-CPIUXLSQSA-N 306.490 6.139 0 50 DKAA in-vitro Brc1cccc(-c2cccc3oc4ccccc4c23)c1 2088617655 ZCBGTNAAPYCTQF-UHFFFAOYSA-N 323.189 6.016 0 50 DKAA Cc1ccccc1NC(=O)N(C1CCCCC1)C1CCCCC1 395492 VNBWWXLFNSOVPU-UHFFFAOYSA-N 314.473 5.494 0 50 DKAA Cc1ccc(NC(=O)C2[C@@H]3CCC=CCCC=CCC[C@@H]23)cc1C 1168399 YNYJWHKSWOEMFB-OSBQEZSISA-N 323.480 5.571 0 50 DKAA CCCCc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 2172466 CBRUEDNOQDFRRJ-UHFFFAOYSA-N 316.832 5.635 0 50 DKAA CCCCCc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 245189226 CKRCLPLRJKCTCY-SAABIXHNSA-N 302.458 5.541 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 1006281 CJZDIWDAORLIEU-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA C[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21 1606120 SWPUCIQTOSFBSW-SOFGYWHQSA-N 315.223 5.142 0 50 DKAA CCCc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 245189225 CJEBPJFYRIZZDW-AQYVVDRMSA-N 320.520 7.380 0 50 DKAA in-vitro CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257357905 QRRJQHVSHGOFLL-XCEZYFHXSA-N 318.501 5.351 0 50 DKAA C[C@H](NC/C=C/c1ccco1)c1ccc(Cl)c2ccccc12 2325870057 HWLSVMALTWSNKE-YVZNUBBCSA-N 311.812 5.450 0 50 DKAA Cc1ccc(C)c(NC(=O)Oc2ccc(Cl)cc2Cl)c1 400221 GBQIGLZFUOPEKU-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA c1ccc(Nc2ncc(-c3ccc4ccccc4c3)s2)cc1 22109093 TVVDWGBOCJLEQF-UHFFFAOYSA-N 302.402 5.707 0 50 DKAA Clc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 68830 MTPGIZSOZWQTLQ-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Oc1c(C)cc(Cl)cc1C 399266 ZYSOOBMQQGUTMX-UHFFFAOYSA-N 324.207 5.530 0 50 DKAA Cc1ccc2c(c1)N(C(=O)Nc1ccccc1)C(C)(C)C[C@@H]2C 446808 YMFGFANNUKGNRF-HNNXBMFYSA-N 308.425 5.319 0 50 DKAA CCCc1ccc(-c2ccc(-c3ccc(CC)cc3)cc2F)cc1 2049152 MBGFTFFIFLHYQU-UHFFFAOYSA-N 318.435 6.675 0 50 DKAA Cc1ccc(-c2ccc(OC(=O)c3ccccc3F)cc2)cc1 64479 QSGNPNDKENPXSL-UHFFFAOYSA-N 306.336 5.020 0 50 DKAA Oc1ccccc1-c1nc(-c2ccccc2)c(-c2cccs2)[nH]1 443943 CEVLFUGSMYAEOZ-UHFFFAOYSA-N 318.401 5.178 0 50 DKAA Cc1c(C(=O)c2ccc(F)cc2)oc2c(Cl)cc(Cl)cc12 3134587 QDFYHVNCVJGLKY-UHFFFAOYSA-N 323.150 5.418 0 50 DKAA CC[C@H](C)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 3886284 LSQWMFKYQCRUMZ-ZDUSSCGKSA-N 305.377 5.114 0 50 DKAA O[C@H](CCSc1ccc(Cl)cc1)c1ccc(Cl)cc1 403760 BMQAEIIQLXUDPL-OAHLLOKOSA-N 313.249 5.209 0 50 DKAA O=C(Nc1cccc2ccccc12)c1csc2c1CCCC2 454781 JVSVYMFQWALMTG-UHFFFAOYSA-N 307.418 5.032 0 50 DKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2ccccc2c1 1179359 ZYVRYRMQKWNAPO-UHFFFAOYSA-N 323.395 5.759 0 50 DKAA CCN(CC)CCCCN1c2ccccc2CCc2ccccc21 1784752 BDJJFDYNIBMHLF-UHFFFAOYSA-N 322.496 5.045 0 50 DKAA CCCCC1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1 2911478 VONKBLLPNOQHDH-UHFFFAOYSA-N 318.848 5.854 0 50 DKAA CCCCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 2972746 RQINTOFWLULKGP-UHFFFAOYSA-N 324.449 5.400 0 50 DKAA COc1ccnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C 169794163 ALLDEWVIIULVNW-UHFFFAOYSA-N 304.510 5.069 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(F)(F)CC[C@]43C)[C@@H]1CCC2=O 257346181 UGAVSMLZIMELFE-CSPNZSTDSA-N 310.428 5.234 0 50 DKAA CCCc1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccn1 351640 QAIDAYZZJYOOJH-UHFFFAOYSA-N 314.841 5.478 0 50 DKAA Cc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1Cl 398118 NRKQOCQKAZCSTK-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Oc1ccc(Cl)cc1C 399289 MTUJQIXBEPBJEL-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1ccc(S[C@H](C)C(=O)Nc2cccc3ccccc23)cc1 470046 BXACTMZACPBASU-OAHLLOKOSA-N 321.445 5.268 0 50 DKAA CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CCC(C)=CCC1 958322924 SSBZLMMXFQMHDP-ZCNNSNEGSA-N 306.490 5.168 0 50 DKAA biogenic,in-vitro c1ccc(-c2ccc(-c3ccccc3)c(-c3ccccc3)c2)cc1 111330414 XXCVBOQRPQKVKY-UHFFFAOYSA-N 306.408 6.688 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 242479 NDQIQDAGFAJVRK-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA C1=C(c2ccccc2)OC(c2cccs2)=N[C@H]1c1ccccc1 3107461 ZLNSVEBGHVFANZ-QGZVFWFLSA-N 317.413 5.307 0 50 DKAA CCCCC/C=C\CCCC/C=C\C/C=C\CCCC(=O)O 27646600 MZHLWKPZCXLYSL-IJJPYCETSA-N 306.490 6.441 0 50 DKAA in-vitro CCCCC[C@H]1O[C@@H]1CCCC/C=C\CCCCCCC(=O)O 27646992 FFYIZOYJCCKMDJ-GZUQHIBUSA-N 324.505 5.876 0 50 DKAA in-vitro Cc1ccccc1[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1 36620622 TYPWCNXHXLAOKQ-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA Cc1nc(C)c(-c2csc(Nc3ccc(C)c(C)c3)n2)s1 1122907 VAQLTKDWPJFYSF-UHFFFAOYSA-N 315.467 5.244 0 50 DKAA CCCCN(C/C=C/c1ccccc1OC)Cc1ccccc1 4988236 DLYIEASAMSNPJV-GXDHUFHOSA-N 309.453 5.011 0 50 DKAA CO[C@@H](C)c1cccc(N[C@@H](C)c2ncc(-c3ccccc3)o2)c1 174043823 RGNNINFTNHBPEI-GJZGRUSLSA-N 322.408 5.222 0 50 DKAA CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@]3(C)CC[C@H]12 253598150 UIMCFPFFKWDMST-AZCRCTTESA-N 300.486 5.545 0 50 DKAA Clc1cccc(Cl)c1CSc1nc2ccccc2[nH]1 145753 WGESFGHRZFCQPB-UHFFFAOYSA-N 309.221 5.162 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)CSCc1ccccc1 2828768 CSAMURLGJVAXIC-OAHLLOKOSA-N 313.466 5.072 0 50 DKAA CSc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1 4771196 MOFQFYKGSJTUFC-UHFFFAOYSA-N 306.818 5.014 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)[C@]12CC[C@H]3C[C@H](CC1)[C@H]2C3 107043493 BHVLOWZDDOFWOE-BWCYYRKRSA-N 324.251 5.148 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 406750 BMOXQIYREFBLPT-LBPRGKRZSA-N 302.805 5.498 0 50 DKAA Fc1ccc(COc2ccc(CNc3ccccc3)cc2)cc1 469491 MJIGCTNVHVVZKW-UHFFFAOYSA-N 307.368 5.017 0 50 DKAA CCCCc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 2058482 QVHPBNGRCSFQDQ-UHFFFAOYSA-N 312.800 5.400 0 50 DKAA Cc1ccc(CN2CCC3(CC[C@@H]4CCCC[C@H]4C3)CC2)cc1 2172292 WXYBOYFWGLNFBA-SFTDATJTSA-N 311.513 5.568 0 50 DKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)O 71404883 RLCKHJSFHOZMDR-OTWHNJEPSA-N 312.538 6.536 0 50 DKAA endogenous,in-man c1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 4154940 JMYRRXROZQWBCB-SFHVURJKSA-N 304.418 5.104 0 50 DKAA c1ccc(Oc2cccc(CN3CCC[C@@H]4CCCC[C@H]43)c2)cc1 16662779 XKNVBYIFCUFQJA-SIKLNZKXSA-N 321.464 5.634 0 50 DKAA CC(C)(CCOCc1ccccc1)Nc1ccc(Cl)cc1 721350188 ZXNSLUCPEUSHQV-UHFFFAOYSA-N 303.833 5.137 0 50 DKAA O=C(Nc1ccc(F)cc1)/C(=C/c1ccccc1)c1ccccc1 465639 YNRLEJBCGZIBLR-HMMYKYKNSA-N 317.363 5.005 0 50 DKAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 258991 VVBHZGGTUVCTLW-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1cccc(C)c1NC(=O)Nc1c(Cl)cccc1Cl 398116 NXSGHKZICPQBCY-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1 5820249 ZWWRREXSUJTKNN-AEFFLSMTSA-N 318.501 5.659 0 50 DKAA biogenic,in-vivo Cc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)cc1 20605786 BWBZEEFCDXSWKV-UHFFFAOYSA-N 318.298 5.094 0 50 DKAA C[C@H](Nc1cccc(C(C)(F)F)c1)c1nc2ccccc2o1 187052941 ZUYJTOABLTYNMT-NSHDSACASA-N 302.324 5.113 0 50 DKAA CCC[C@H]1CC[C@H](C2CCC(c3ccc(F)cc3)CC2)CC1 263584033 IKODGORUTZMKPL-POSCCBCBSA-N 302.477 6.706 0 50 DKAA in-vitro Cc1cccc(NCCC(=O)c2ccc(-c3ccccc3)cc2)c1 1060105 QPNUMRMVBPIXAD-UHFFFAOYSA-N 315.416 5.347 0 50 DKAA O=C1C[C@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1403144 URUIBRZIKGDJTA-GOSISDBHSA-N 300.357 5.197 0 50 DKAA O=C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 2167946 SLLXTMKXSMQVNM-UHFFFAOYSA-N 319.109 5.243 0 50 DKAA CCCCSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 2838945 GFBAGHICCJZVEA-UHFFFAOYSA-N 319.857 5.485 0 50 DKAA CCC[C@@](C)(CC)C(=O)Nc1nc(C2CCCCC2)c(C)s1 1875357621 OIFYPSBTCCURFH-GOSISDBHSA-N 322.518 5.654 0 50 DKAA Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 8854 LKDFVWFXUKMAES-UHFFFAOYSA-N 320.244 5.880 0 50 DKAA Cc1cc2nc(SCc3cccc(Cl)c3)[nH]c2cc1C 101045 HSBRPJRFQLXNPA-UHFFFAOYSA-N 302.830 5.125 0 50 DKAA CCc1cc2c(=O)c(-c3ccc(C(C)C)cc3)coc2cc1OC 306532 XZBHEPUGHLLPSY-UHFFFAOYSA-N 322.404 5.154 0 50 DKAA Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)[nH]c2=S)c1 408230 YUOIDGIOCWNPPT-UHFFFAOYSA-N 314.841 5.472 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)CCSc2ccccc2)cc1 2877717 WXJXVYRVNXJCSA-HNNXBMFYSA-N 313.466 5.321 0 50 DKAA CC[C@@H](C)c1ccc(OCCCOc2ccc(OC)cc2)cc1 2984374 IQHMSPKQESNDQY-MRXNPFEDSA-N 314.425 5.057 0 50 DKAA C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12)OCCO3 5276516 RMMFWQIZXVCEAG-XHHHBCLVSA-N 318.501 5.162 0 50 DKAA CCCCCN(CCCCC)C(=S)Nc1ccc(C)cc1C 17055531 DGFQGRMGWXCLSC-UHFFFAOYSA-N 320.546 5.683 0 50 DKAA COc1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3sc(C)cc32)cc1 242750489 ZOQNJVDNPLBKAE-NJAFHUGGSA-N 314.450 5.211 0 50 DKAA C[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257345912 MWIKZSGBRAUPDB-BZXZXGCSSA-N 318.545 5.662 0 50 DKAA CC(C)(C)C1C[C@@H](c2ccccc2)C(O)[C@H](c2ccccc2)C1 3075584 FVUGWZSLFBODIP-OMYXNUHHSA-N 308.465 5.371 0 50 DKAA C1=C(c2ccccc2)OC(c2ccccc2)=N[C@@H]1c1ccccc1 3107091 GPQVTMIXFZGKJG-FQEVSTJZSA-N 311.384 5.246 0 50 DKAA c1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1 88135 FFPOBAWQKMTVBX-UHFFFAOYSA-N 308.431 5.214 0 50 DKAA Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O 95334 SPHOOKXBSHJZBE-UHFFFAOYSA-N 322.335 5.271 0 50 DKAA biogenic Cc1cccc(Cl)c1NC(=O)Nc1cccc2ccccc12 398075 WRWXWYVMZOLWEM-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA CN[C@@H](C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 33977993 HYLYTRKKGFVHIE-VIFPVBQESA-N 314.187 5.205 0 50 DKAA CC(C)C(C(=N)c1ccccc1)(c1ccccc1)c1ccccc1 101021151 WIIJHUODCCUCAA-UHFFFAOYSA-N 313.444 5.697 0 50 DKAA Cc1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C)c(C)c1 401776 CTCWCCKIRRYEJY-UHFFFAOYSA-N 303.789 5.185 0 50 DKAA Cc1cc(C)cc(NC(=O)/C=C/c2cccc3ccccc23)c1 1087120 NEENVWAPLVGZIK-ZHACJKMWSA-N 301.389 5.109 0 50 DKAA Cc1cc(/C=C\c2cc(Cl)sc2Br)cs1 17111233 PTSHLCWITJBDHO-IHWYPQMZSA-N 319.676 5.704 0 50 DKAA Cc1ccc(-c2noc(-c3ccc(Cl)c(Cl)c3)n2)cc1 99445 YYUWBWCZNCJEPQ-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA Clc1ccc(COc2ccc(Cl)c3cccnc23)cc1 614048 QNBJFTSOYOSCAT-UHFFFAOYSA-N 304.176 5.121 0 50 DKAA CC[C@@H]1c2cc(C)c(C)cc2N[C@H](Nc2ccc(C)c(C)c2)[C@@H]1C 5569080 BLZFHISQGHOJDJ-LZNRXBQRSA-N 322.496 5.914 0 50 DKAA Cc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1 535564 KGGGSSIAFHGUHY-UHFFFAOYSA-N 319.433 5.008 0 50 DKAA O=C(N[C@@H](c1ccccc1)C1CCCC1)c1ccccc1Cl 619186 HMIDZTWITOKSHF-SFHVURJKSA-N 313.828 5.001 0 50 DKAA CC[C@@H](C)c1ccccc1OCCCN(C)Cc1ccccc1 2825394 VKZUXKFTDPLPAS-GOSISDBHSA-N 311.469 5.101 0 50 DKAA CC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1ccc(Cl)cc1 3132106 QQMCUZVJKJXEMB-UHFFFAOYSA-N 322.876 5.434 0 50 DKAA CC[C@H](C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 456615 GLZNWECVFAJBBN-LBPRGKRZSA-N 308.208 5.126 0 50 DKAA Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 4020811 DTHOIRQMEIZRRN-JOCHJYFZSA-N 312.416 5.351 0 50 DKAA CCc1ccc(-c2cc(N(CC)CC)c3ccccc3n2)cc1 4542554 NIGDOLDZCXTHHO-UHFFFAOYSA-N 304.437 5.310 0 50 DKAA CC[C@](C)(C(=O)OC[C@](C)(CC)c1ccccc1)c1ccccc1 4788913 AWNYYUIEAJXGDL-VXKWHMMOSA-N 324.464 5.265 0 50 DKAA C=C(c1c(C)cc(C)c(C=O)c1C)c1c(C)cc(C)c(C=O)c1C 3124050 UOZJSBWAXNFKBF-UHFFFAOYSA-N 320.432 5.224 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257357903 QRRJQHVSHGOFLL-UOUVBWGTSA-N 318.501 5.351 0 50 DKAA Cc1ccccc1-c1nc2cc(NCc3ccccc3)ccc2o1 441440 WXNUGZNAWCXINZ-UHFFFAOYSA-N 314.388 5.415 0 50 DKAA Cc1ccccc1OCCn1c2ccccc2c2ccccc21 2988256 FIYFUCRQHKGWAE-UHFFFAOYSA-N 301.389 5.182 0 50 DKAA O=C(O)c1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1 65354307 ASEFQNSGEQMJPV-UHFFFAOYSA-N 301.556 5.012 0 50 DKAA in-vitro COC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1Cl 97757156 XLVLFPPHQPBQIL-UHFFFAOYSA-N 302.801 5.091 0 50 DKAA Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2ccccc2c1 87991 IGZZUIKFIXFNJS-UHFFFAOYSA-N 307.393 5.291 0 50 DKAA CC(C)(C)c1cc(C(=O)Nc2cccc(N)c2)cc(C(C)(C)C)c1 188581 PTQNHNNEYTXDFU-UHFFFAOYSA-N 324.468 5.116 0 50 DKAA CSc1ccc(NC(=O)Oc2ccc3ccccc3c2)cc1 399740 GEQLFZIPGNGAHD-UHFFFAOYSA-N 309.390 5.173 0 50 DKAA Clc1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1 562849 JWRUIWADEMDCLC-UHFFFAOYSA-N 306.752 5.210 0 50 DKAA c1ccc([C@@H]2Oc3ccccc3[C@@H]3Oc4ccccc4C[C@H]23)cc1 16133935 SXZDARLYEGHHER-COPCDDAFSA-N 314.384 5.113 0 50 DKAA CC[C@@H](C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 456616 GLZNWECVFAJBBN-GFCCVEGCSA-N 308.208 5.126 0 50 DKAA CC(C)(C)Sc1nnc(SC(C)(C)C)c2ccccc12 2902361 BMDABBSREHFIFQ-UHFFFAOYSA-N 306.500 5.411 0 50 DKAA Cc1cccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1 4541997 IWVDSYUXRSKIFN-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3C)sc2c1 185984 BARKCSWRAZZMIR-UHFFFAOYSA-N 315.825 5.424 0 50 DKAA c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1 1083109 OXMSMRJQZMTIMT-UHFFFAOYSA-N 308.384 5.478 0 50 DKAA CC(C)(C)c1ccc2c(c1)C(C(=O)O)c1cc(C(C)(C)C)ccc1-2 2506833 URUVGZSOUVLVLT-UHFFFAOYSA-N 322.448 5.479 0 50 DKAA CCCCCCN(CCCCCC)C(=O)[C@H](CC)CCCC 5462148 MXTKEKIWJNKZOH-LJQANCHMSA-N 311.554 6.192 0 50 DKAA Cc1cccc([C@H]2CCCN2C(=O)Nc2cccc(Cl)c2)c1 36620539 ZMQBULZSYLTICN-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA CC(C)(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)O 1775990467 MIDDXWYTZPTJSP-UHFFFAOYSA-N 323.219 5.314 0 50 DKAA CCCCc1ccc([C@H](C)C(=O)OCc2ccc(F)cc2)cc1 1875361672 YTARYGYMXBWOPM-HNNXBMFYSA-N 314.400 5.015 0 50 DKAA CCOP(=O)(OCC)[C@@H](Nc1ccccc1)c1ccccc1 2146802 IKTPAIHRGPPIDW-QGZVFWFLSA-N 319.341 5.063 0 50 DKAA C[C@H]1CCC[C@H](C)N1CCC=C(c1ccccc1)c1ccccc1 96027797 UOSLRCMDNGAFDM-PMACEKPBSA-N 319.492 5.771 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257345803 JMAPHBFIBIHSIT-IVGZWHKRSA-N 302.502 5.624 0 50 DKAA C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cl)c(Cl)c1 396215 VNAPVYSFXFQVNH-ZANVPECISA-N 302.201 5.121 0 50 DKAA c1ccc2sc(Sc3nc4ccccc4s3)nc2c1 400028 WHCIAGVVOCLXFV-UHFFFAOYSA-N 300.433 5.057 0 50 DKAA CCCCOc1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1 2893947 KDUKYMOEZIVCGG-UYAOXDASSA-N 301.474 5.020 0 50 DKAA Fc1cccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 5819264 PDNONMBPXJFBIQ-UHFFFAOYSA-N 320.392 5.611 0 50 DKAA CC[C@@H](NC(=O)Nc1ccc(C)c(F)c1)c1ccc(Cl)cc1 13330187 HOMZTQAHMWKDDG-MRXNPFEDSA-N 320.795 5.060 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)cc1C 245238686 YNYJWHKSWOEMFB-WKIZAAJZSA-N 323.480 5.571 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@@]2(C)C1 257359059 YBOIMNLIYVGNEV-RYQGLZBHSA-N 318.501 5.351 0 50 DKAA Cc1ccc(-c2cc([C@H](O)c3ccccc3)ccc2Cl)cc1 1875316819 HYZYRCGDGCOIFZ-HXUWFJFHSA-N 308.808 5.397 0 50 DKAA Cc1c(C(=O)Nc2ccc3ccccc3c2)oc2ccccc12 132948 RYBDFYVJMMPPFU-UHFFFAOYSA-N 301.345 5.147 0 50 DKAA S=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1 357715 VXQZVDBWUWXEBX-UHFFFAOYSA-N 319.433 5.239 0 50 DKAA CCOc1ccccc1NC(=O)c1ccccc1-c1ccccc1 618223 LQRVHFGFQCYQFM-UHFFFAOYSA-N 317.388 5.005 0 50 DKAA Clc1ccc([C@H](N[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101014303 NILHOUWPRPKWPB-GALXQHASSA-N 311.856 5.208 0 50 DKAA c1ccc(Oc2cccc(CN3CCc4ccccc4C3)c2)cc1 19536613 HHIAYBJWTPMSIB-UHFFFAOYSA-N 315.416 5.037 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](F)CC[C@]4(C)[C@@H]3CC[C@]12C 71769876 LOZMBXDSIFXKFD-QJSKAATBSA-N 318.476 5.493 0 50 DKAA Fc1ccc(CSc2nc3ccccc3[nH]2)c2ccccc12 71447 JJBCKFFBBYTWPU-UHFFFAOYSA-N 308.381 5.148 0 50 DKAA aggregator c1ccc(-c2ccc(-c3csc(-c4cccnc4)n3)cc2)cc1 171876 CYGCEGWAZHDJCT-UHFFFAOYSA-N 314.413 5.539 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cc1Cl 398091 YBMIKEZRCGFBIA-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CCCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 2969326 NHMVJCRULTZISV-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA C[C@H](NCC[C@@H](Cc1ccccc1)c1ccco1)c1ccccc1 4040582 XGUHOBOCZIFLSU-RXVVDRJESA-N 319.448 5.347 0 50 DKAA biogenic Cc1sc2ncnc(Nc3cccc4ccccc34)c2c1C 144704 BJTCQCMEROSSLD-UHFFFAOYSA-N 305.406 5.205 0 50 DKAA Cc1cc(Cl)c(Cl)cc1NC(=O)Nc1cccc(F)c1 399434 DLTZMHJLXGSYOV-UHFFFAOYSA-N 313.159 5.085 0 50 DKAA Cc1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc1Cl 613738 RXOQNZWDXSWQRS-UHFFFAOYSA-N 315.844 5.089 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346617 WGHVRNVVQRMWRJ-HXOHHMPKSA-N 318.501 5.351 0 50 DKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C 69208 ZQLHQNZQMGPPRV-QAPCUYQASA-N 322.452 5.011 0 50 DKAA Fc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 13633720 NCVDEOTVKZRNHX-UHFFFAOYSA-N 315.351 5.180 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1 118916248 GNGCLVAAJKWTTQ-PAPWGAKMSA-N 304.543 5.905 0 50 DKAA biogenic Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(C)c1 13130219 KCSMFTAKHZIRDT-UHFFFAOYSA-N 304.418 5.575 0 50 DKAA CN(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 306071 PZSYMDCIYDCWFG-UHFFFAOYSA-N 314.841 5.100 0 50 DKAA CC1=C(C)[C@@]2(C)[C@H]3[C@H]([C@H]4O[C@H]3c3ccccc34)[C@@]1(C)C(=O)C2(C)C 248338134 QSAPPJOAPWZMLU-FMHACRAZSA-N 322.448 5.017 0 50 DKAA COc1cc(C)c(NC(=O)c2cc3ccccc3o2)cc1C(C)C 194751 SLLXNMZDKKQWPB-UHFFFAOYSA-N 323.392 5.126 0 50 DKAA Cc1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 311810 RSJLTENQORPSKZ-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]32)cc1 9280383 ASTJYIXIQHSYLR-MNEFBYGVSA-N 313.828 5.283 0 50 DKAA CO[C@@H](C)c1cccc(N[C@H](C)c2ncc(-c3ccccc3)o2)c1 174043851 RGNNINFTNHBPEI-CABCVRRESA-N 322.408 5.222 0 50 DKAA CCn1c2ccccc2c2cc(NC(=O)CC(C)(C)C)ccc21 2179129 IAMOVIAMLWAIFR-UHFFFAOYSA-N 308.425 5.189 0 50 DKAA c1ccc(-c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1 33407 MCZDLLLENJENGW-UHFFFAOYSA-N 316.429 5.522 0 50 DKAA CCCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 38428 BUVYRXYZIMYFLV-UHFFFAOYSA-N 310.422 5.010 0 50 DKAA Cc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 46256 PHHZPLHCGGMMKP-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA O=C(N1CCCCCC1)N1c2ccccc2Sc2ccccc21 91256 NFQRFNGCRDWCCB-UHFFFAOYSA-N 324.449 5.285 0 50 DKAA CCN(C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(C)cc1 398369 WSNRLVQTWKOLIG-UHFFFAOYSA-N 323.223 5.360 0 50 DKAA CCSc1ccccc1C(=O)Nc1ccccc1[C@@H](C)CC 610988 XZBCMJBZIXTPNP-AWEZNQCLSA-N 313.466 5.564 0 50 DKAA CCC[C@H](Sc1ccccc1)C1=C(O)CC(C)(C)CC1=O 43198856 PLRMVJJYYIQLBV-INIZCTEOSA-N 304.455 5.149 0 50 DKAA CC[C@H](C)c1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1 6121258 YMYZEQZDAISYRL-ZDUSSCGKSA-N 319.404 5.422 0 50 DKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H](C)C1 14975926 TURYWZRWOFDXLU-HNNXBMFYSA-N 320.436 5.035 0 50 DKAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2Cl)cc1 36620561 UIYAJAPSZRRBNC-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA c1coc(CNc2nc(-c3ccc4ccccc4c3)cs2)c1 307520 DEVBLDMUNRAGFL-UHFFFAOYSA-N 306.390 5.168 0 50 DKAA Clc1ccc(Oc2ccc(NCC3C[C@H]4C[C@@H]4C3)cc2)cc1 2325863342 FNHMCSWYRJTANK-GJZGRUSLSA-N 313.828 5.590 0 50 DKAA O=C(Nc1cccc2cccnc12)c1ccc(-c2ccccc2)cc1 362923 KWQYSNHHYBZQQU-UHFFFAOYSA-N 324.383 5.154 0 50 DKAA C[C@@H]1CCCN(C(=O)N2c3ccccc3Sc3ccccc32)C1 1059435 VDFKYJADRYRDPI-CQSZACIVSA-N 324.449 5.141 0 50 DKAA CC[C@@H](C)c1ccc([C@H](C)NC(=S)NC2CCCCC2)cc1 13751699 BOTHQZDCJHFCPZ-CABCVRRESA-N 318.530 5.058 0 50 DKAA Cc1cc2c(cc1C)[C@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2 36524 QSXUBZKQKMTCPN-LBPRGKRZSA-N 320.219 5.084 0 50 DKAA Cc1ccc(Oc2ccc(NC(=O)c3ccccc3F)cc2)cc1 225745 JZXOQTVSWYGRFR-UHFFFAOYSA-N 321.351 5.179 0 50 DKAA ClC(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 2173519 JKEOOEQWXUXUBS-UHFFFAOYSA-N 320.863 5.692 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O 4546338 KGIJOOYOSFUGPC-JGKLHWIESA-N 320.473 5.188 0 50 DKAA endogenous,in-man C[C@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@@H]12 216377390 PADNZVDIAXXCGO-PPGORRQASA-N 316.448 5.395 0 50 DKAA CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12 257345979 NWUFDKJKDKDHBG-DLEQHHMNSA-N 302.502 5.624 0 50 DKAA O=C(Nc1ccc(Cl)cc1F)c1cc(Cl)ccc1Cl 371072 RZAMYTLKHJXERX-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA C[C@H]1CCCCN1c1cc(-c2ccccc2)nc2ccccc12 4541731 XLXHACQUHHKCON-INIZCTEOSA-N 302.421 5.281 0 50 DKAA O=C(Nc1ccccc1)N1c2ccccc2CCc2ccccc21 206681 GPMGSIDUFRGIAS-UHFFFAOYSA-N 314.388 5.155 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)O[C@H]1CCCC[C@H]1C 1590799 UGLHYVCRMNOANL-QAPCUYQASA-N 317.473 6.061 0 50 DKAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1 2079540 IGUHVCLWYFBFPY-KRWDZBQOSA-N 316.400 5.312 0 50 DKAA CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC 64858971 YVGCHYVFHLTZIM-JZEGGRRDSA-N 306.490 6.139 0 50 DKAA in-vitro CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1 253532891 DXFHMMVZUZLQFU-BIAGXBKMSA-N 324.430 6.594 0 50 DKAA CCCc1c(C)nc2ccc(OCCC(C)C)cc2c1Cl 291368 ATFBJKLLAHQAMS-UHFFFAOYSA-N 305.849 5.574 0 50 DKAA Cc1noc2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20605096 AFIZJNFBVYBSNG-UHFFFAOYSA-N 310.303 5.289 0 50 DKAA CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\CCCC(=O)O 34961852 YKIOHMXLFWMWKD-CRSBBVEPSA-N 318.457 5.204 0 50 DKAA in-vitro c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1 156615 MUNFOTHAFHGRIM-UHFFFAOYSA-N 322.367 5.710 0 50 DKAA in-vitro CC(C)CN(CC(C)C)C(=O)Nc1cccc(Cl)c1Cl 396864 YOZWUSKFMSPUGC-UHFFFAOYSA-N 317.260 5.139 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1ccccc1C(F)(F)F 443805 OULCVZRVDDALLU-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 6109 IDJYBUVHZHLIIT-UHFFFAOYSA-N 323.399 5.181 0 50 DKAA Cc1ccc2nc(SCc3ccc(Cl)cc3)nc(C)c2c1 103735 JJHLGCIOMMXLAB-UHFFFAOYSA-N 314.841 5.192 0 50 DKAA CCCN(CCC)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 396651 JNTWJZOQWIVZGD-UHFFFAOYSA-N 323.651 5.301 0 50 DKAA Clc1ccc(Cl)c(NNc2cc(Cl)ccc2Cl)c1 1649040 DNZMYLLBWKOXQJ-UHFFFAOYSA-N 322.022 5.739 0 50 DKAA Fc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1 36717 VQBZRIAQNVNWIG-UHFFFAOYSA-N 320.392 5.846 0 50 DKAA Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)c(C)c1 608944 LXANTRMEJQYXMN-UHFFFAOYSA-N 321.445 5.135 0 50 DKAA C[C@@H](Cc1ccsc1)N[C@@H](C)c1ccc(Cl)c(Cl)c1 109930015 YSCALJPQBUFNKC-QWRGUYRKSA-N 314.281 5.337 0 50 DKAA Clc1ccc2nc(-c3cccnc3)cc(-c3ccccc3)c2c1 302771 CIABSMJPZICWKB-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA CCOc1cccc(OCCCSc2ccc(Cl)cc2)c1 2985310 KZALZZXMLOLYRE-UHFFFAOYSA-N 322.857 5.300 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)cc1 244773741 PFQCFTZKGNRILD-PMOLBWCYSA-N 309.453 5.262 0 50 DKAA C[C@H](Cc1ccoc1)N[C@H](C)c1ccc(Cl)c2ccccc12 2325869918 BESAPQQLQXTVBB-ZIAGYGMSSA-N 313.828 5.368 0 50 DKAA CCOc1ccc([C@H]2CC[C@H](c3ccc(OCC)cc3)C2)cc1 1232059 XGYIACNGMNJGGO-OALUTQOASA-N 310.437 5.535 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2780090 KBPRDEZYMSWXKE-LLVKDONJSA-N 322.235 5.759 0 50 DKAA Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1 6184127 HBHROWCHTGNMTC-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CCCCC[C@]1(c2ccccc2)[C@@H](CCCC)[C@@H]1c1ccccc1 55027672 CKDYYUOMMWXYBB-HJOGWXRNSA-N 320.520 7.109 0 50 DKAA CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257346021 OUQAOFHLROPETD-YNJLUXMJSA-N 316.485 5.476 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)NCc2cccc(Cl)c2)o1 5031701 GGXXSMPEMQHBHQ-ZDUSSCGKSA-N 305.849 5.087 0 50 DKAA CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496377 JEKNPVYFNMZRJG-IFOZKBMWSA-N 320.473 5.188 0 50 DKAA in-vitro CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@@H]12 104280270 KTKUFFZEUQWLQL-YHELAOLJSA-N 302.421 5.309 0 50 DKAA C=C(c1cccc(C(=C)[Si](C)(C)C)c1C(=O)O)[Si](C)(C)C 169810595 PIHDPUMZBVWVST-UHFFFAOYSA-N 318.565 5.166 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)cc1C 245238687 YNYJWHKSWOEMFB-YDQYBXDYSA-N 323.480 5.571 0 50 DKAA Cc1ccc2c(Cl)c(C(=O)Nc3cccc(F)c3)sc2c1 441472 JEBUTMSLGCHBIA-UHFFFAOYSA-N 319.788 5.255 0 50 DKAA CC[C@H](C)c1ccc([C@H](C)NC(=S)NC2CCCCC2)cc1 13751700 BOTHQZDCJHFCPZ-GJZGRUSLSA-N 318.530 5.058 0 50 DKAA CC(=O)c1cc2c(cc1Br)C(C)(C)CCC2(C)C 138685114 AUXOFFYZJOJRFF-UHFFFAOYSA-N 309.247 5.001 0 50 DKAA COB([C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 245204846 IAQXEQYLQNNXJC-YTAJPYKFSA-N 316.338 5.769 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257345804 JMAPHBFIBIHSIT-NVERNFRCSA-N 302.502 5.624 0 50 DKAA c1ccc(-c2ccc(CN[C@@H]3CCCCc4ccccc43)o2)cc1 2325878193 HPKSQQCPLWRNGO-OAQYLSRUSA-N 317.432 5.504 0 50 DKAA CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 444266 MDHLFLOTHUTYLA-ZDUSSCGKSA-N 308.208 5.126 0 50 DKAA COB([C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C)[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 245204844 IAQXEQYLQNNXJC-UAQHBJHISA-N 316.338 5.769 0 50 DKAA Fc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1 90091 YYQUUABPYLCCDJ-UHFFFAOYSA-N 321.380 5.241 0 50 DKAA c1ccc(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)cc1 71787061 DIYOHRDCOFVYFW-UHFFFAOYSA-N 320.435 6.534 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)Cc1ccc(Cl)cc1 568757 MOWOTHYQJOBOQL-CYBMUJFWSA-N 301.817 5.035 0 50 DKAA CCCCc1ccc(NC(=O)Nc2cc(C)c(C)cc2C)cc1 2165457 OXLNBOHKXOIGHC-UHFFFAOYSA-N 310.441 5.598 0 50 DKAA CC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1 2900098 LQNKMSHVUMGDPS-UHFFFAOYSA-N 303.490 5.188 0 50 DKAA O=C(Nc1ccc2ccccc2c1)Nc1ccnc2ccccc12 22204718 OBFHGNDBFZPPMZ-UHFFFAOYSA-N 313.360 5.032 0 50 DKAA CCOc1ccc(Nc2c3c(nc4ccc(C)cc24)CCC3)cc1 142583 DQWUWFGUNTVNAC-UHFFFAOYSA-N 318.420 5.174 0 50 DKAA CCCCCc1ccc(NC(=O)c2cccc3ccccc23)cc1 5712488 XIHMNPKNYHGVEE-UHFFFAOYSA-N 317.432 5.825 0 50 DKAA c1ccc(-c2cc(NC3CCCCC3)c3ccccc3n2)nc1 25761081 XEWFBWFKIAYHSX-UHFFFAOYSA-N 303.409 5.041 0 50 DKAA O=C(CNc1ccc2c(c1)oc1ccccc12)c1ccc(F)cc1 4819257 FCFNFDBGKLEATE-UHFFFAOYSA-N 319.335 5.020 0 50 DKAA Cc1cc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc2cc1C 559790 XEHJTZKGWOZPOO-UHFFFAOYSA-N 322.408 5.096 0 50 DKAA Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1 610208 ITWOWZRZARASGN-UHFFFAOYSA-N 319.429 5.399 0 50 DKAA O=C1C[C@H](c2ccc3ccccc3c2)c2ccc3ccccc3c2N1 1082690 FDNQRHOUNVEXGA-OAQYLSRUSA-N 323.395 5.467 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)O[C@H]1CCCC[C@@H]1C 1590798 UGLHYVCRMNOANL-YJBOKZPZSA-N 317.473 6.061 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(OC)c(Cl)c1 342206 BZJPSPZIXPBWPU-GFCCVEGCSA-N 317.816 5.114 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1 374238 KJWJPMZTJASECW-GFCCVEGCSA-N 319.351 5.054 0 50 DKAA CCCN1CC[C@H](c2cccc(OC)c2)Sc2ccccc21 12246929 BDUVQEFLHGPHIB-GOSISDBHSA-N 313.466 5.149 0 50 DKAA C[C@@H]1CC(C)(C)OB(OC2CCCCCCCCCCC2)O1 195777710 DRIZMIIYSYDFNE-MRXNPFEDSA-N 310.287 5.265 0 50 DKAA CC[C@H](C)NCCCCOc1ccc(Cl)cc1C(C)(C)C 2823375 SQMYYWWOEICIFE-AWEZNQCLSA-N 311.897 5.185 0 50 DKAA CC1=C(C)[C@@]2(C)[C@@H]3[C@H]([C@H]4O[C@H]3c3ccccc34)[C@@]1(C)C(=O)C2(C)C 248338136 QSAPPJOAPWZMLU-OVNCRBCESA-N 322.448 5.017 0 50 DKAA Cc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1 99426 PWPOTMHHCVQZFO-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA Cc1cccc(C)c1NC(=O)c1cc2c(ccc3ccccc32)o1 4858205 JCDMDJYTSIRFCO-UHFFFAOYSA-N 315.372 5.455 0 50 DKAA Cc1cc2[nH]c(=S)n(Cc3ccccc3Cl)c2cc1C 5687714 PIHZGSBOHMBTRW-UHFFFAOYSA-N 302.830 5.017 0 50 DKAA Brc1ccc(-c2ccc(Br)s2)s1 160995 SXNCMLQAQIGJDO-UHFFFAOYSA-N 324.062 5.002 0 50 DKAA biogenic,in-vitro CCCC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 444601 FHRJNBFIWBSLRZ-UHFFFAOYSA-N 322.408 5.159 0 50 DKAA FC(F)(F)c1ccc(Oc2ccccc2-c2ccccc2)nc1 472162 MFVFXLKZICUZGK-UHFFFAOYSA-N 315.294 5.560 0 50 DKAA c1ccc(-c2cn3ccccc3[n+]2-c2cccc3ccccc23)cc1 2546632 SWFKXJQRCOHXMZ-UHFFFAOYSA-N 321.403 5.036 0 50 DKAA CC[C@H](C)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 5949849 ZNELYFACEQZSJZ-AWEZNQCLSA-N 315.844 5.538 0 50 DKAA CC(C)(C)[C@H]1CC[C@](C(=O)c2ccccc2)(c2ccccc2)CC1 101187068 WCQRNHMQMACJQY-OKDJAKQTSA-N 320.476 6.044 0 50 DKAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257346206 UYRKOPHGLDACOQ-NOLHCMHMSA-N 318.501 5.208 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)c1c(Cl)cccc1Cl 376258 DOXGXHFHOGUUGH-UHFFFAOYSA-N 322.235 5.678 0 50 DKAA Cc1ccc(SCCC(=O)Nc2c(C)cc(C)cc2C)cc1 555110 HDRIRKLIEJQGEI-UHFFFAOYSA-N 313.466 5.041 0 50 DKAA CC(C)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1016948 KZWSATVBVACEML-UHFFFAOYSA-N 303.405 5.144 0 50 DKAA ClC1(Cl)C[C@@]12CCCCCC[C@@]21CC1(Cl)Cl 71786035 KTWPBKOGZHKLQD-NXEZZACHSA-N 302.072 5.469 0 50 DKAA CSC(=O)SC/C(=C/C1CCCCC1)C[Si](C)(C)C 169836187 DHIRHVKZMAKWJT-UVTDQMKNSA-N 316.608 6.048 0 50 DKAA Clc1ccc2nc(-c3ccncc3)cc(-c3ccccc3)c2c1 2488148 NLDZNXLHEPMPJH-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA C[C@H](O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 4655387 XFUXZHQUWPFWPR-DZBJBCEBSA-N 320.473 5.188 0 50 DKAA endogenous,in-man Cc1ccc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 107043935 SECFMLGZPOEANL-RYQLBKOJSA-N 320.498 5.091 0 50 DKAA Clc1ccc(COCc2ccc(-c3ccccc3)cc2)cc1 170604754 GVNDXHAWTMNMFM-UHFFFAOYSA-N 308.808 5.724 0 50 DKAA Cc1cc(C)cc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 999109 AEKQJPOAJPTSAX-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1C 1070263 HFACAYJTBKPOER-UHFFFAOYSA-N 316.809 5.391 0 50 DKAA CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC 4544365 GWJCFAOQCNNFAM-ZDVGBALWSA-N 322.533 6.753 0 50 DKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1c(F)cccc1F 4870226 AOYSQLFVXAITNC-UHFFFAOYSA-N 323.298 5.117 0 50 DKAA CCCCOc1cc(Br)cc(Cl)c1OC(C)C 261493536 DBEZGQOFRNDTGH-UHFFFAOYSA-N 321.642 5.069 0 50 DKAA CCCOc1ccc(C(=O)Nc2ccc([C@H](C)CC)cc2)cc1 2951197 ILXWXKHWNFHJKO-OAHLLOKOSA-N 311.425 5.241 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2O[C@@H](C)CC[C@@H]21 3881660 RIDUKCBURFEWNE-UHMOLFJZSA-N 300.442 5.440 0 50 DKAA biogenic Brc1ccc(-c2cccc(-c3ccccc3)c2)cc1 86029500 XWHCOAVJEOENNM-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA c1ccc2c(c1)SC(=C1Sc3ccccc3S1)S2 1617253 OVIRUXIWCFZJQC-UHFFFAOYSA-N 304.486 5.909 0 50 DKAA CCc1ccc(/C=C\c2ccc(/C=C\c3ccccc3)cc2)cc1 71782734 FNXZXLIQOZUGCU-ZJQKOVPWSA-N 310.440 6.590 0 50 DKAA CCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 396410 BPYNRFSKPUKZCX-UHFFFAOYSA-N 323.223 5.047 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1C[C@H]1c1ccccc1 1052702 QBAACUCNCZDUJP-SFTDATJTSA-N 313.400 5.096 0 50 DKAA CCCC[C@H](CC)NC(=O)CC(c1ccccc1)c1ccccc1 17056706 ZIEPWLHHESZYPW-FQEVSTJZSA-N 323.480 5.294 0 50 DKAA CC(C)[C@@H]1CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 59713780 ZJHGZCRUIYHIHW-NZODBCNPSA-N 304.474 5.286 0 50 DKAA CCCCCn1cc(C(=O)c2cccc(OC)c2)c2ccccc21 64859691 SWUSQHCKRVISGU-UHFFFAOYSA-N 321.420 5.071 0 50 DKAA in-vitro O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21 509938 DFUGSIMXDLGFTF-UHFFFAOYSA-N 318.420 5.351 0 50 DKAA Oc1ccccc1-c1csc(-c2ccc(C(F)(F)F)cc2)n1 84847112 UEKWNZRWDWWYNF-UHFFFAOYSA-N 321.323 5.202 0 50 DKAA Cc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCCC[C@H]23)cc1 103520296 ASTJYIXIQHSYLR-AYOQOUSVSA-N 313.828 5.283 0 50 DKAA Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1 434301 AEEIVKUPEVFIJB-CYBMUJFWSA-N 319.857 5.076 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1 2171968 GQYYABYMPKXGIQ-UHFFFAOYSA-N 322.330 5.220 0 50 DKAA CCOc1ccc(OCCCOc2ccccc2C(C)C)cc1 2991203 UEBPELNYIDMRHH-UHFFFAOYSA-N 314.425 5.057 0 50 DKAA CCCCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCC(=O)O 4546658 NLUNAYAEIJYXRB-GTYUHVKWSA-N 320.473 5.188 0 50 DKAA in-vitro O=Cc1ccc(Cl)cc1Oc1cc(Cl)ccc1Cl 161356310 ALTLXWXOTCLGFD-UHFFFAOYSA-N 301.556 5.252 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 1530625 CYQFCXCEBYINGO-IAGOWNOFSA-N 314.469 5.736 0 50 DKAA biogenic,fda Oc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 2999591 UAMYPYGPRIESDG-UHFFFAOYSA-N 324.430 5.239 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1scc2c1CCCC2 93200 XFIVQKYPVHIEOT-UHFFFAOYSA-N 307.418 5.032 0 50 DKAA Cc1cc(OC(=O)Nc2cccc(Cl)c2C)c(C)cc1Cl 397862 CYQFTFHSOMUDDH-UHFFFAOYSA-N 324.207 5.530 0 50 DKAA CCOC1=C[C@@H]2CCC3=C(CCc4c(OC)cccc43)[C@@]2(C)CC1 4532407 WRJDELMYXCHDEW-NYHFZMIOSA-N 324.464 5.526 0 50 DKAA Clc1cccc(CN2CCCC[C@H]2c2cccnc2)c1Cl 4982732 ACIHYVRCJFSJLI-INIZCTEOSA-N 321.251 5.116 0 50 DKAA CCC[C@@H](NCCCF)c1ccc(Oc2ccccc2)cc1 2325822457 YJDNQSNEZXPDMP-LJQANCHMSA-N 301.405 5.269 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 399569 CAQYYOGLTQPKOM-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CSc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 612034 HMDHSCHIKARXAX-UHFFFAOYSA-N 319.429 5.328 0 50 DKAA CCCCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 2593721 HLEWJUHWRKCACL-UHFFFAOYSA-N 316.376 5.039 0 50 DKAA Cc1cc(Cl)cc(C)c1OCCCCCCN1CCCCC1 2901531 TZYLMEOOXZCQPH-UHFFFAOYSA-N 323.908 5.382 0 50 DKAA COc1ccc2c(c1)CCC([C@H]1CCCc3cc(OC)ccc31)=C2 34469715 LQIYWRYUYNEUAP-OAQYLSRUSA-N 320.432 5.154 0 50 DKAA c1ccc([C@@H]2CCC(c3ccccc3)(c3ccccc3)CN2)cc1 44125246 WTBAYJFOKKQQNS-QFIPXVFZSA-N 313.444 5.097 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1 398151 DAVKOKGWNAWKDO-UHFFFAOYSA-N 310.441 5.255 0 50 DKAA CC1=CC(C)(C)N(C(=O)Nc2ccc(F)cc2)c2ccc(C)cc21 444184 CCLDRZYJUZRKJZ-UHFFFAOYSA-N 324.399 5.368 0 50 DKAA CCCC/C=C\CCCCCCCCCCCCOC(C)=O 33839711 PPNRRQMJESAXGJ-SREVYHEPSA-N 310.522 6.587 0 50 DKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(F)(F)CC[C@]43C)[C@H]1CCC2=O 257346183 UGAVSMLZIMELFE-LPBSWXABSA-N 310.428 5.234 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1cccc(Cl)c1 397988 IQLLUDSKTRTBJX-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)s1 1055185 XLWYUJOTEYLTBB-UHFFFAOYSA-N 313.809 5.321 0 50 DKAA CCn1c2ccccc2c2cc(CNC3CCCCC3)ccc21 3684487 LBWUOSFEIJQALZ-UHFFFAOYSA-N 306.453 5.237 0 50 DKAA O=Cc1cc2ccccc2n1Cc1ccc(-c2ccccc2)cc1 1857777679 QWTUBKMOMKNDLG-UHFFFAOYSA-N 311.384 5.169 0 50 DKAA Fc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 437783 VQFKHPHCFRRVPP-UHFFFAOYSA-N 320.392 5.846 0 50 DKAA Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 445192 NJJMTVBIZOLUKT-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA Cc1ccc(C2=NN(c3ccccc3)[C@@H](c3cccs3)C2)cc1 5059096 LEKABIOYPBOYEH-LJQANCHMSA-N 318.445 5.412 0 50 DKAA CCOc1cccc2c1NC(C)(C)c1ssc(=S)c1-2 27865 VQXOUZPQYXEKAG-UHFFFAOYSA-N 309.481 5.265 0 50 DKAA Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)c(Cl)c1 613993 OPUWGXYABWVPRU-UHFFFAOYSA-N 301.817 5.198 0 50 DKAA c1ccc(Nc2ncc(Cc3cccc4ccccc34)s2)nc1 5215021 FNEIMJJKRRZWJC-UHFFFAOYSA-N 317.417 5.026 0 50 DKAA Cc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(C)(C)C)cc1 12524008 DHKOUVIHFGQKGR-VZCXRCSSSA-N 322.477 5.213 0 50 DKAA CCC[C@@H](Sc1ccccc1)C1=C(O)CC(C)(C)CC1=O 43198857 PLRMVJJYYIQLBV-MRXNPFEDSA-N 304.455 5.149 0 50 DKAA CO[C@]1(C)C[C@]2(C)C=C(Cc3ccccc3)[C@H]1C=C2CC(C)C 43763895 ACWLDJOHMGJACE-BHIFYINESA-N 310.481 5.573 0 50 DKAA c1ccc2c(c1)C1c3ccccc3C2[C@@H]2[C@@H]3O[C@H](c4ccccc43)[C@@H]12 100807989 BXHAFHPICZYVDS-PQGKTVOSSA-N 322.407 5.336 0 50 DKAA CC1=C(C)[C@@]2(C)[C@@H]3[C@H]4O[C@@H](c5ccccc54)[C@H]3[C@@]1(C)C(=O)C2(C)C 248338132 QSAPPJOAPWZMLU-CSOYKPOESA-N 322.448 5.017 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257346139 RSRDWHPVTMQUGZ-SRWWVFQWSA-N 302.502 5.624 0 50 DKAA CC1=CC(C)(C)N(C(=O)Nc2ccc(C)cc2)c2ccccc21 207428 STWNXIFFMVAOAP-UHFFFAOYSA-N 306.409 5.229 0 50 DKAA O=C(c1ccccc1)c1ccc(COc2ccc(Cl)cc2)cc1 1074683 KZRNRTCYBIQUCZ-UHFFFAOYSA-N 322.791 5.150 0 50 DKAA C1=C(c2ccccc2)OC(c2cccs2)=N[C@@H]1c1ccccc1 3107462 ZLNSVEBGHVFANZ-KRWDZBQOSA-N 317.413 5.307 0 50 DKAA CC[C@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496828 PPCHNRUZQWLEMF-OCSJUWFUSA-N 320.473 5.188 0 50 DKAA in-vitro Cc1nc(NC(=O)CCC2CCCC2)sc1-c1ccccc1 17052863 DEVLCITUIUXTFF-UHFFFAOYSA-N 314.454 5.027 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2ccc(Cl)cc2)c(Cl)c1 145408 ISAWKXYXHHFPOS-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CC(C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 437308 QXIFMCDKAKPRSH-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA O=C1C[C@@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1403145 URUIBRZIKGDJTA-SFHVURJKSA-N 300.357 5.197 0 50 DKAA C[C@H](c1ccccc1)[C@@H](c1ccccc1)[S@](=O)c1ccccc1 43759932 RMVOZLOQJXBSQX-FHZYATBESA-N 320.457 5.339 0 50 DKAA CC(C)c1ccc(-c2csc(N3CC[C@H](C)[C@@H](C)C3)n2)cc1 2325866360 IHUMEFHXAJROHF-GJZGRUSLSA-N 314.498 5.416 0 50 DKAA C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccccc1 100317675 VLGWZYVMPSHACZ-OAQYLSRUSA-N 323.399 5.092 0 50 DKAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1 36620850 PBQSJTWFVPMQSE-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA Clc1ccc([C@H](N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101014297 NILHOUWPRPKWPB-GIPAHHNCSA-N 311.856 5.208 0 50 DKAA O=C(Nc1ccccc1-c1ccccc1)c1ccccc1Cl 300470 ABZKCVOAZRCEHA-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA O=c1cc(-c2ccccc2)c2cc3c4c(oc3cc2o1)CCCC4 407877 NJYFGAXQBMEVOF-UHFFFAOYSA-N 316.356 5.085 0 50 DKAA biogenic CCN(CC)CCCCCCOc1ccc(Cl)cc1Cl 2900513 GNRHDAHKUMTOOM-UHFFFAOYSA-N 318.288 5.274 0 50 DKAA COc1ccccc1N[C@@H]1CC2=C(CC1(C)C)C(C)(C)CCC2 2496220 LWPOYWXQKQJRAO-LJQANCHMSA-N 313.485 5.802 0 50 DKAA CCn1c2ccccc2c2cc(NC(=O)c3cccs3)ccc21 2907651 URFQNPUWVFXKNH-UHFFFAOYSA-N 320.417 5.128 0 50 DKAA CC[C@@H]1c2cc(C)c(C)cc2N[C@@H](Nc2ccc(C)c(C)c2)[C@@H]1C 5569085 BLZFHISQGHOJDJ-ZWCUEREDSA-N 322.496 5.914 0 50 DKAA Cc1cc(NCCC2=CCCCC2)nc2cc(Cl)ccc12 16671085 LPYVEEWTOHHAMM-UHFFFAOYSA-N 300.833 5.499 0 50 DKAA Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)cc(C(=O)O)c2c1 373360 ANUPXLTTYYKFCR-UHFFFAOYSA-N 319.404 5.206 0 50 DKAA C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1 461788 QVSRLQGACTXBHY-MRXNPFEDSA-N 317.388 5.221 0 50 DKAA Cc1cc(Nc2ccc(N(C)C)cc2)c2cc(Cl)ccc2n1 6043953 MPMRBXOTQOAFPJ-UHFFFAOYSA-N 311.816 5.006 0 50 DKAA O=C1Nc2ccc(F)cc2/C1=C\c1cccc(-c2cccs2)c1 725239881 ANVYRGPIFAPBMO-MHWRWJLKSA-N 321.376 5.047 0 50 DKAA Cc1ccc(C2=Nc3ccccc3N=C(C(F)(F)F)C2)cc1 60990 JXUWJLKBYTWDQX-UHFFFAOYSA-N 302.299 5.154 0 50 DKAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2ccc(C)cc2C)c1 203180 VJBKLXUZYMCPJF-OAQYLSRUSA-N 303.342 5.234 0 50 DKAA Cc1cc(Cl)c(Cl)cc1NC(=O)c1ccccc1Cl 401583 ZJRWKZPTDVYMOG-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(-c2nc(Oc3ccccc3)c3ccccc3n2)cc1 433490 FKHOCHPVEZJKPC-UHFFFAOYSA-N 312.372 5.398 0 50 DKAA S=C(c1ccccc1)N(Cc1ccccc1)c1ccccc1 2160322 YIASAKTUWCBHAK-UHFFFAOYSA-N 303.430 5.069 0 50 DKAA CCCOc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 2972022 VKOVQJFELRXWMY-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)O 4655431 GCZRCCHPLVMMJE-YZGNWCGPSA-N 320.473 5.188 0 50 DKAA in-vitro Brc1cccc2c3ccccc3n(-c3ccccc3)c12 114581205 AELBZZMQJAJEJW-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA Cc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 1599013 OEMKCHJUXPTUHW-UHFFFAOYSA-N 313.655 5.806 0 50 DKAA O=C(Nc1cccc(Cl)c1)Oc1ccc(Cl)cc1Cl 401565 MFGGOXFHABGRHR-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA CCOc1ccccc1NC(=O)Nc1ccccc1C(C)(C)C 621537 WPTSLHQUXIRDDG-UHFFFAOYSA-N 312.413 5.027 0 50 DKAA Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1C 2496519 WAJARHMGAQFYHB-UHFFFAOYSA-N 302.373 5.327 0 50 DKAA in-vivo CC[C@H](C)Nc1ccc(Cc2ccc(N[C@@H](C)CC)cc2)cc1 5140082 YZZTZUHVGICSCS-IRXDYDNUSA-N 310.485 5.698 0 50 DKAA Cc1ccc(-c2coc3cc4oc(=O)c5c(c4cc23)CCC5)cc1 95296 QFCHMLTUURCHOZ-UHFFFAOYSA-N 316.356 5.003 0 50 DKAA O=C(Nc1ccccc1F)Oc1ccc(C2CCCCC2)cc1 398549 GUQCYVYOKMDUIQ-UHFFFAOYSA-N 313.372 5.484 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 463101 SKIUXCNSLXPTSX-UELRPHRMSA-N 313.828 5.505 0 50 DKAA Cc1ccc(SCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 107043934 SECFMLGZPOEANL-BPQIPLTHSA-N 320.498 5.091 0 50 DKAA Cc1cc2nc(-c3cccc(NC(=O)C(C)C)c3C)oc2cc1C 359454 PLPSSFJLEBZKFN-UHFFFAOYSA-N 322.408 5.015 0 50 DKAA O=C(c1ccccc1)c1c(Cl)c(Cl)cc(Cl)c1Cl 400047 SKIOMKVEELXGED-UHFFFAOYSA-N 320.002 5.531 0 50 DKAA CCCCOc1ccccc1NC(=O)c1cccc2ccccc12 3085856 IFSJPVKGDLYVFG-UHFFFAOYSA-N 319.404 5.271 0 50 DKAA COC(=O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 3137308 SOUJZCHICOPBFR-UHFFFAOYSA-N 304.474 5.366 0 50 DKAA biogenic CCCCCCOC(=O)OCc1ccc(Cl)c(Cl)c1 71769659 WTJYAQCFOWZGEX-UHFFFAOYSA-N 305.201 5.227 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257346138 RSRDWHPVTMQUGZ-RMWFXKKMSA-N 302.502 5.624 0 50 DKAA CCc1ccccc1NC(=O)CCSc1ccc(Cl)cc1 379657 BUZQPTCZXRORGO-UHFFFAOYSA-N 319.857 5.023 0 50 DKAA Cc1cc(O)c([C@@]2(C)CC(C)(C)c3cc(C)c(C)cc3O2)cc1C 3075547 BWUCXHNBJWCFDR-JOCHJYFZSA-N 324.464 5.601 0 50 DKAA Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1 4555069 KAWPMKUTYGLQMY-UHFFFAOYSA-N 315.372 5.455 0 50 DKAA Cc1ccccc1-c1nc(-c2ccc(Cl)cc2Cl)cs1 20605986 RRTGCTLVGHGGKJ-UHFFFAOYSA-N 320.244 6.092 0 50 DKAA CC[C@H](N[C@H](C)c1ccc(-c2ccccc2)o1)c1ccncc1 163793703 KTMGDXYTURYKAQ-QAPCUYQASA-N 306.409 5.144 0 50 DKAA Cc1cc([C@H](C)N[C@H]2CCCC[C@H]2C(F)(F)F)c(C)s1 249680142 AKEYLSILDWQOSZ-GDLCADMTSA-N 305.409 5.137 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 60050 VMGNTACJHXOTBH-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA Cc1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1C 1079499 GQQPQVCZOJZPEY-UHFFFAOYSA-N 316.400 5.113 0 50 DKAA CCCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 2976211 DQAMWOHOFPIBQT-UHFFFAOYSA-N 322.408 5.240 0 50 DKAA Cc1cccc(OCCCn2c3ccccc3c3ccccc32)c1 2992607 JSNOLQKLJRUSCL-UHFFFAOYSA-N 315.416 5.572 0 50 DKAA c1cc(CN[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc(CC2CCC2)c1 2325841713 DTDUNBOWLDMHKV-BHDDXSALSA-N 311.513 5.478 0 50 DKAA CC(=O)c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 16946927 PDFIPVXUJAXRLQ-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 306390 NSXOBUOVKKFIHN-UHFFFAOYSA-N 314.363 5.550 0 50 DKAA in-vitro Cc1cc(O)c([C@]2(C)CC(C)(C)c3cc(C)c(C)cc3O2)cc1C 3075548 BWUCXHNBJWCFDR-QFIPXVFZSA-N 324.464 5.601 0 50 DKAA CCc1ccc(-c2cn3c(n2)sc2cc(Cl)ccc23)cc1 13282173 LXPXYNFPYXRJSQ-UHFFFAOYSA-N 312.825 5.432 0 50 DKAA Cc1ccc(C(Cl)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 71782702 LERHIHGCBHWTQV-UHFFFAOYSA-N 320.863 6.143 0 50 DKAA Cc1ccc(S[C@H](CC(=O)c2ccccc2)c2ccco2)cc1 400107 FOWOEEFJJGTHLX-HXUWFJFHSA-N 322.429 5.694 0 50 DKAA Cc1ccc(C)c(NC(=O)Oc2cc(C)c(Cl)c(C)c2)c1 400249 IURNLLFPBKNZRH-UHFFFAOYSA-N 303.789 5.185 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1c(F)cccc1Cl 3553528 DOKMFQQVONUCEJ-NSHDSACASA-N 305.780 5.245 0 50 DKAA O=C(Nc1cccc(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2 3996584 FZPNRXOFVLUXHD-UHFFFAOYSA-N 324.251 5.148 0 50 DKAA Cc1nc(Oc2ccc(C(C)C)cc2)c2c3c(sc2n1)CCC3 89455 AXWQGBNZPPELTE-UHFFFAOYSA-N 324.449 5.404 0 50 DKAA Cc1ccc(Cl)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 398776 NDXQGONJFVQQRE-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CCCCNCCCCCCOc1cc(C)c(Cl)c(C)c1 2899627 LYJIOPNONFFUEQ-UHFFFAOYSA-N 311.897 5.286 0 50 DKAA Cc1ccc(C(C)C)c(OC(=O)Nc2cc(Cl)ccc2C)c1 4771189 LKJLUZAGMRFTNJ-UHFFFAOYSA-N 317.816 5.691 0 50 DKAA CC1(C)C(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12 5231679 NWUFDKJKDKDHBG-QSYHORGMSA-N 302.502 5.624 0 50 DKAA CCc1cccc(NC(=O)N(CC)c2ccc(C)c(Cl)c2)c1 397748 XOKDREYAZDRHBU-UHFFFAOYSA-N 316.832 5.269 0 50 DKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCC1=CCCCC1 475628 ZYWQALPZFBLUPV-VQHVLOKHSA-N 324.251 5.013 0 50 DKAA Cc1ccc(C(=O)c2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 3123140 NGHMYAMXXMHWCK-UHFFFAOYSA-N 316.400 5.635 0 50 DKAA CCC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC 4030841 PKBJXKBRDPQZEK-CBPXPLCBSA-N 323.480 5.020 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 311894 KBPRDEZYMSWXKE-NSHDSACASA-N 322.235 5.759 0 50 DKAA O=C(CC1CCCCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 317310 KTKOESAQAFNMOM-UHFFFAOYSA-N 319.754 5.268 0 50 DKAA Cc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1 467761 LLGMXARVYPDAGK-UHFFFAOYSA-N 306.500 5.053 0 50 DKAA O=C(O)/C(=C\c1ccc2ccccc2c1)c1cccc2ccccc12 2023177 JFTISQCMXAFSJS-JCMHNJIXSA-N 324.379 5.618 0 50 DKAA CC(C)c1cccc(C(C)C)c1OCCCCN1CCCCC1 2897839 YOGQTMFDJBMOAK-UHFFFAOYSA-N 317.517 5.578 0 50 DKAA c1ccc2sc(-c3ccc4oc5ccccc5c4c3)nc2c1 3199956 AENWSVFEHGDKHT-UHFFFAOYSA-N 301.370 5.863 0 50 DKAA Cc1cccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)c1 4020488 FZAOGPRRUCGUHW-QFIPXVFZSA-N 312.416 5.351 0 50 DKAA CC(=O)c1ccccc1-c1cccc(OCc2ccccc2)c1 16947993 MZJKQWUMEKYECZ-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA CCCC[C@H](CC)Cc1ccc(C[C@@H](CC)CCCC)cc1 57989193 KGDLKOAYUABDIH-PMACEKPBSA-N 302.546 7.204 0 50 DKAA CO[C@@]1(C)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257357752 PRVNVHRUMDPKFD-APLKLUOQSA-N 318.501 5.003 0 50 DKAA c1ccc(-c2cnc(-c3ncc(-c4ccccc4)s3)s2)cc1 2518940 CDXULJWPDLIULU-UHFFFAOYSA-N 320.442 5.601 0 50 DKAA CCCCc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 6043178 OBBSXNIQMWIQIP-UHFFFAOYSA-N 319.404 5.251 0 50 DKAA CC1=C[C@H](C)N(c2ccc(C)cc2)C(=O)N1c1ccc(C)cc1 334156948 AOHKPCTVWHSLAP-INIZCTEOSA-N 306.409 5.042 0 50 DKAA CC(C)n1c(Cc2cccc3ccccc23)nc2ccccc21 1006882 HSMIEQABHMXHTB-UHFFFAOYSA-N 300.405 5.361 0 50 DKAA Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)c1 252327520 LNMZCLWEFPNPOD-YDQYBXDYSA-N 323.480 5.571 0 50 DKAA CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 257345635 DLORHIIBROWKJP-DTGNRIQCSA-N 304.518 5.824 0 50 DKAA CCc1cccc2c(OCC3CC(F)(F)C3)cc(C(C)C)nc12 1615055540 BZYYVQCAPZTNEW-UHFFFAOYSA-N 319.395 5.345 0 50 DKAA Cc1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1 618678 GVRDQGGITLBSSQ-UHFFFAOYSA-N 311.237 5.111 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 1530833 VBGLYOIFKLUMQG-UHFFFAOYSA-N 310.437 5.728 0 50 DKAA biogenic,in-man CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O 33820311 HOBAELRKJCKHQD-YHTMAJSVSA-N 306.490 6.441 0 50 DKAA in-vitro COc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1 169794184 LVZHYRFQHFARDO-UHFFFAOYSA-N 304.510 5.069 0 50 DKAA in-vitro O=C(Nc1ccccc1F)[C@H]1[C@H]2CC/C=C/CC/C=C\CC[C@H]21 245255001 DIQSLHLCUIAGSI-HIVMJAFUSA-N 313.416 5.093 0 50 DKAA Clc1cccc2[nH]cc([C@@H](c3ccccc3)N3CCCC3)c12 1775971018 MIRVHBPBQROMDU-LJQANCHMSA-N 310.828 5.007 0 50 DKAA O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1F 70018 JRGOEOMMBXUXCL-UHFFFAOYSA-N 323.392 5.229 0 50 DKAA Cc1cccc(Cl)c1NC(=O)c1c(Cl)cccc1Cl 398016 DLNYXUBDINNKJX-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 407558 YAMRVYDYVCMLPG-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA Cc1cc(C)c(C(=S)Sc2ccc3ccccc3c2)c(C)c1 2023127 MJPIJTJEAHSNJB-UHFFFAOYSA-N 322.498 6.233 0 50 DKAA O=C(Nc1cnc2ccccc2c1)Nc1cccc2ccccc12 16309682 YXJQOIQEXGLDMW-UHFFFAOYSA-N 313.360 5.032 0 50 DKAA Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1 196684 MKXTZTZSPXTCFM-UHFFFAOYSA-N 304.176 5.521 0 50 DKAA CC(=O)c1ccc(COc2ccc(C3CCCCC3)cc2)cc1 1125372 IPYMNJUPKVFAKU-UHFFFAOYSA-N 308.421 5.516 0 50 DKAA c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1 2519595 KFSNVBSPRSWJEX-UHFFFAOYSA-N 307.443 5.934 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 3849827 HYRVUPNSVAXEHE-NADOGSGZSA-N 318.501 5.162 0 50 DKAA biogenic C(=C/c1nc2ccccc2n1CCc1ccccc1)\c1ccccc1 4813192 WCNQBGJWGDTMPW-FOCLMDBBSA-N 324.427 5.449 0 50 DKAA CCCN1CC[C@@H](c2cccc(OC)c2)Sc2ccccc21 12246928 BDUVQEFLHGPHIB-SFHVURJKSA-N 313.466 5.149 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 463098 SKIUXCNSLXPTSX-JWAFFJSPSA-N 313.828 5.505 0 50 DKAA O=C(Nc1ccccc1F)c1sc2cccc(F)c2c1Cl 13325610 NFHZEGBWQBNHKG-UHFFFAOYSA-N 323.751 5.085 0 50 DKAA CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 396409 OPQFCCKDQAALRN-UHFFFAOYSA-N 309.196 5.052 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21 1721176 HCAWPGARWVBULJ-SJORKVTESA-N 314.469 5.736 0 50 DKAA biogenic,in-vitro Clc1cccc(OCCn2c3ccccc3c3ccccc32)c1 2992014 IORKUMSHNZYAJL-UHFFFAOYSA-N 321.807 5.527 0 50 DKAA C[C@@H]1CCCC[C@@H]1c1nc(-c2ccccc2)nc2ccccc12 4541736 DFKCZTOBOYQYCU-WBVHZDCISA-N 302.421 5.591 0 50 DKAA Fc1ccc(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1 2924120 VMAUSAPAESMXAB-UHFFFAOYSA-N 318.326 5.242 0 50 DKAA CC[C@H](C)Nc1ccc(Cc2ccc(N[C@H](C)CC)cc2)cc1 5139968 YZZTZUHVGICSCS-CALCHBBNSA-N 310.485 5.698 0 50 DKAA COC(=O)c1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2)c1 97756998 OFRVGYYLNIKEHX-UHFFFAOYSA-N 315.583 5.100 0 50 DKAA CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257346020 OUQAOFHLROPETD-TYIKBYNUSA-N 316.485 5.476 0 50 DKAA O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1 465288 LIKZEMVBOVNUQX-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 4474696 YZXBAPSDXZZRGB-DOFZRALJSA-N 304.474 6.217 0 50 DKAA endogenous,in-man CC(C)SCCCCCCOc1ccc2ccccc2c1 23115434 OMYZSLGTTLLJEQ-UHFFFAOYSA-N 302.483 5.921 0 50 DKAA CCCCC/C=C\C/C=C\C=C\[C@H](O)CCCCCCC(=O)O 64858257 SKIQVURLERJJCK-NAFMLRNLSA-N 322.489 5.412 0 50 DKAA in-vitro CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C 1121837 MXFZVMXWLDCGHD-UHFFFAOYSA-N 306.818 5.014 0 50 DKAA O=C(Nc1cccc2ccccc12)Nc1cccc2cccnc12 352691 KWRUFTCGOBJKOL-UHFFFAOYSA-N 313.360 5.032 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 376319 GGHNQRNPYFFTCN-UHFFFAOYSA-N 305.780 5.029 0 50 DKAA O=C(Nc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl 398046 MHTUWWRVXGIDIK-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA S=c1[nH]c2ccccc2n1Cc1ccc(Cl)cc1Cl 17729757 NBUPJWIQPRSTGO-UHFFFAOYSA-N 309.221 5.054 0 50 DKAA CCCC[C@H](CC)COCCC(=O)OC[C@@H](CC)CCCC 139129062 UNOAFRLZQCJROS-ROUUACIJSA-N 314.510 5.369 0 50 DKAA CC(C)(C)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1 1149013 NGFQHJFIKSIMPS-SDNWHVSQSA-N 311.469 5.004 0 50 DKAA CSc1cccc(NCc2cccc(Oc3ccccc3)c2)c1 1229343 HZXYJEWQPPXFQR-UHFFFAOYSA-N 321.445 5.813 0 50 DKAA CC[C@](C/C=C/c1ccccc1)(c1ccccc1)N(C)CC1CC1 1481860 VCZSWYIFCKGTJI-YYVWFHOOSA-N 319.492 5.737 0 50 DKAA investigational CCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1 2161955 BKGUCJHIFISOHC-UHFFFAOYSA-N 302.805 5.179 0 50 DKAA O=C(Nc1ccccc1)N1c2ccccc2Sc2ccccc21 267871 YNMBQQBSDFDHFH-UHFFFAOYSA-N 318.401 5.521 0 50 DKAA in-vivo CCOc1ccc(-c2c(C)sc3nc(C)nc(Cl)c23)cc1 19953533 ATXXNDSKRBJZLA-UHFFFAOYSA-N 318.829 5.027 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 3086038 BTNQMSVZTPZAJX-UHFFFAOYSA-N 322.330 5.275 0 50 DKAA O=C(Nc1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 354774 JTCGQFHWLCUIGE-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1C 450173 TWMMXAIVOGYVMZ-UHFFFAOYSA-N 319.857 5.078 0 50 DKAA Cc1nc(-c2ccc(N[C@@H]3C=CC4(CCCCC4)CC3)cc2)co1 2325817603 FIHNGSUSAMAONT-LJQANCHMSA-N 322.452 5.731 0 50 DKAA CCCCC[C@@H](CC)C(=O)N1CCCCCc2ccccc21 2325817700 OAOBYFYFUWOFLA-QGZVFWFLSA-N 301.474 5.353 0 50 DKAA Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1-c1ccccc1 95171 SJFPUYUSNIMLCD-UHFFFAOYSA-N 304.345 5.131 0 50 DKAA biogenic Cc1ccc(NC(=O)N(C2CCCCC2)C2CCCCC2)cc1 396205 WVPYSUORVNZIFY-UHFFFAOYSA-N 314.473 5.494 0 50 DKAA Cc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 451231 DNNIQVLYHDRXAN-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA CC(=O)c1cccc(Nc2nc(-c3ccc(C)cc3)cs2)c1 472921 UOBNKQMSWMBPAD-UHFFFAOYSA-N 308.406 5.065 0 50 DKAA CCc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 1132670 YBSSGAKUSDKOSI-UHFFFAOYSA-N 301.389 5.168 0 50 DKAA CC(=O)c1cccc(NC(=O)OC2CCC(C(C)(C)C)CC2)c1 3086160 WTOYTSLKSJDYMI-UHFFFAOYSA-N 317.429 5.043 0 50 DKAA CC[C@H]1CC[C@H](C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1 245189230 DXFHMMVZUZLQFU-MSBXVQKDSA-N 324.430 6.594 0 50 DKAA CC(=O)c1cccc(Nc2cc(C)nc3ccc(Cl)cc23)c1 143885 QNQRJFBLJCBKQK-UHFFFAOYSA-N 310.784 5.143 0 50 DKAA Cc1ccc(SCCC(=O)Nc2ccc(Cl)cc2C)cc1 555089 REDYXBIMKJWMQP-UHFFFAOYSA-N 319.857 5.078 0 50 DKAA CC(C)c1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1 2882126 BNKQVUXDQBWHGO-UHFFFAOYSA-N 317.432 5.648 0 50 DKAA CC(=O)c1ccc(-c2cccc(OCc3ccccc3)c2)cc1 16946919 BYFBNVVTFNNRAL-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA CC(C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C 169794770 NYVYUDNXHVPGJP-UHFFFAOYSA-N 304.775 5.485 0 50 DKAA CCCCOc1ccc([C@H]2CC[C@@H](CCC)CC2)c(F)c1F 1857777586 KYNDSYARZOJNCG-GASCZTMLSA-N 310.428 6.218 0 50 DKAA CC(=O)N1c2ccc3ccccc3c2[C@H](C)CC12CCCCC2 1212273 KASKHZWLFXRWLY-OAHLLOKOSA-N 307.437 5.403 0 50 DKAA CCCCC[C@H]1O[C@@H]1CCCCCCC/C=C\CCCC(=O)O 27644724 KZTLOTWHEAHQAZ-DFVRDDOUSA-N 324.505 5.876 0 50 DKAA in-vitro Cc1ccc(Cl)cc1N1COc2ccc3ccccc3c2C1 111628 PJJBAHSKUXMZCB-UHFFFAOYSA-N 309.796 5.158 0 50 DKAA Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)Nc1ccccc1 445215 PAXZKMXGCTYQRZ-HNNXBMFYSA-N 308.425 5.319 0 50 DKAA FC(F)(F)c1nc(Nc2cccc(Cl)c2)c2ccccc2n1 32540730 XWRVMIRAMKPMBJ-UHFFFAOYSA-N 323.705 5.046 0 50 DKAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21 252320588 CBULCJKHVYVFRM-GMFDKDDBSA-N 313.416 5.093 0 50 DKAA CC(C)n1c(NCc2cccc3ccccc23)nc2ccccc21 612925 JSUVMQUNMCUCDE-UHFFFAOYSA-N 315.420 5.383 0 50 DKAA CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)c(F)c3F)CC2)CC1 514250945 GDXLAJNVPUQWRF-OPMHRUBESA-N 320.467 6.763 0 50 DKAA O=C(C[C@H](Nc1ccc(F)cc1)c1ccccc1)c1ccccc1 608713 BRZKBLZFCBNRTQ-FQEVSTJZSA-N 319.379 5.252 0 50 DKAA CC(C)(C)c1cc(C(=O)N2CCCCCC2)cc(C(C)(C)C)c1 2826270 NFZBJTYXKSVRIC-UHFFFAOYSA-N 315.501 5.298 0 50 DKAA Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)c1 252327518 LNMZCLWEFPNPOD-NOCDDDFDSA-N 323.480 5.571 0 50 DKAA Cc1ccccc1NC(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13330063 XUWAGOROVXDVIH-LLVKDONJSA-N 323.223 5.185 0 50 DKAA Oc1ccccc1-c1ccc(-c2ccccc2C(F)(F)F)o1 2325839425 SKZOLEUHTKXFGL-UHFFFAOYSA-N 304.267 5.338 0 50 DKAA Fc1cccc(-c2ccc(Nc3ccc(Cl)cc3)nc2)c1F 2356169729 XOPWDSKWRXVVQK-UHFFFAOYSA-N 316.738 5.424 0 50 DKAA CC1=CC(C)(C)N(C(=O)NC2CCCCC2)c2cc(C)ccc21 190858 BSSDXDRGWVMHCL-UHFFFAOYSA-N 312.457 5.039 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 276708 WOXJQKWLUCGGFU-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA C[C@H](CC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 2991925 KGYOEUKVXKPFIA-LLVKDONJSA-N 308.208 5.126 0 50 DKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 39959753 KDRHRQRRUUVVOQ-IBGZPJMESA-N 318.445 5.412 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@@]12C 257346037 PERPPAKFLWZECF-OUZKAEIWSA-N 300.486 5.400 0 50 DKAA CC[C@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccc(C)cc1 20573082 QEVWETIIOUUSPN-HNNXBMFYSA-N 320.795 5.060 0 50 DKAA FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1 36159909 ISPYNXGXZRLLHM-OWOJBTEDSA-N 317.137 6.183 0 50 DKAA in-vitro CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1 95830653 DGCQHTACQZUATF-UHFFFAOYSA-N 304.437 5.786 0 50 DKAA CC(C)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 444193 PBXXCGSZBJHVLV-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA CCCSc1ccc(NC(=O)c2csc(C(C)C)n2)cc1 952962665 GRJFSABSVBPTIZ-UHFFFAOYSA-N 320.483 5.021 0 50 DKAA O=C1CCCC(O)=C1[C@H](Sc1ccccc1)C1CCCCC1 34645449 JLGZYHZHMKGONM-LJQANCHMSA-N 316.466 5.293 0 50 DKAA O=C(NC1CCCCCC1)N(c1ccccc1)c1ccccc1 44123294 HSQKOGNMNFQLHP-UHFFFAOYSA-N 308.425 5.257 0 50 DKAA CC(C)(C)[Si](C)(C)[C@H](c1ccccc1)n1ccc2ccccc21 195813501 BDHLHKOBMJWLQA-HXUWFJFHSA-N 321.540 6.278 0 50 DKAA Cc1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1 400454 LFIHRZJCBBFWLE-UHFFFAOYSA-N 317.816 5.691 0 50 DKAA CCCCc1ccc(NC(=S)NC2CCCCCC2)cc1 2837026 QOHVLZYPPLLFRS-UHFFFAOYSA-N 304.503 5.038 0 50 DKAA CC#CCCCCC[C@@H]1C=CC(=O)C[C@H]1CCCCC/C=C/C 43763392 CKLSHPUPHCWBOX-BMAGUTBCSA-N 314.513 6.248 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257346136 RSRDWHPVTMQUGZ-MZLRYNDKSA-N 302.502 5.624 0 50 DKAA Clc1cccc2[nH]cc([C@@H](c3cccs3)N3CCCC3)c12 1775971509 RCKCTZKXKKSIJY-KRWDZBQOSA-N 316.857 5.068 0 50 DKAA O=C(Nc1ccccc1)Nc1ccccc1Oc1ccccc1 153396 LXHSHYBTKORIMO-UHFFFAOYSA-N 304.349 5.123 0 50 DKAA Cc1cc(/C=C/c2sc(Cl)cc2Br)cs1 334449 FBMCRBVSKBSISR-NSCUHMNNSA-N 319.676 5.704 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 371050 BTIDQCYGKOIUBV-GFCCVEGCSA-N 302.805 5.498 0 50 DKAA CC(C)N(C(=O)Nc1cccc2ccccc12)c1ccccc1 399413 XUAPSLXLBFATBX-UHFFFAOYSA-N 304.393 5.287 0 50 DKAA CCCCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 1846139 IHBGAXJSHUZAHR-UHFFFAOYSA-N 318.804 5.163 0 50 DKAA CCCCCC[C@@H](O)CCCCCCCCCCC(=O)OC 3875928 RVWOWEQKPMPWMQ-GOSISDBHSA-N 314.510 5.392 0 50 DKAA biogenic CC(C)(C)c1ccc(C(=O)[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1 4932378 RPEDYDVPZFYPOZ-IBGZPJMESA-N 324.464 5.198 0 50 DKAA CN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)cc1 248021388 FMGWLRGHPXVIMS-BQJUDKOJSA-N 311.469 5.109 0 50 DKAA biogenic Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 101695 ZLQSGSUTJGKQSX-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA Cc1ccc(-c2nc(Nc3cccc(Cl)c3)sc2C)cc1 105814 CEQWRAAILDKUFZ-UHFFFAOYSA-N 314.841 5.824 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc2ccccc12 407963 ZCHAPVSAKOFUJZ-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)oc2ccccc12 458997 DRKOLFKITCAJNK-UHFFFAOYSA-N 320.175 5.300 0 50 DKAA Cc1c(Cl)cccc1NC(=S)Nc1cccc(Cl)c1 618732 XTQOZTRVKGKRAV-UHFFFAOYSA-N 311.237 5.111 0 50 DKAA Brc1ccccc1-n1c2ccccc2c2ccccc21 85224787 KEWDVYIULXXMPP-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA CCN(CC)c1ccc(NC(=O)c2ccc(C(C)C)cc2)c(C)c1 568398 KHAGGODPCNPWSV-UHFFFAOYSA-N 324.468 5.217 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@H]2OCC(C)(C)C[C@@H]21 2139402 UHJVDICCROGYMW-DSKINZAPSA-N 314.469 5.688 0 50 DKAA biogenic CCCCCC1CCC(c2ccc(Br)cc2)CC1 3175434 QUWHOIKFJBTGHZ-UHFFFAOYSA-N 309.291 6.303 0 50 DKAA CC1=Nc2ccccc2C1=CC=C1N(C)c2ccccc2C1(C)C 1857524337 HGBBCDZXYIAFHO-UHFFFAOYSA-N 314.432 5.488 0 50 DKAA Oc1ccc2ccccc2c1Sc1c(O)ccc2ccccc12 37289 HGYMQZVPTMKXGI-UHFFFAOYSA-N 318.397 5.555 0 50 DKAA CN(c1cccc(Cl)c1Cl)c1c(O)ccc2ccccc12 409983 AJAYEIRZEGLRGT-UHFFFAOYSA-N 318.203 5.620 0 50 DKAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccc(Cl)cc1 3683848 IMZVYMDQVZARAQ-LJQANCHMSA-N 324.855 5.297 0 50 DKAA Cc1ccccc1Nc1nc(-c2ccccc2)c(Cl)s1 6268473 IHGUXHVIUSOLBB-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA C[C@]12CCCCC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 257345578 BVEYNGJVGWLIBR-MFKWGIFDSA-N 316.485 5.082 0 50 DKAA Fc1cccc(-c2ccc(Nc3cccc(Cl)c3)nc2)c1F 2356164207 JNLFZWIDNWBQNP-UHFFFAOYSA-N 316.738 5.424 0 50 DKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)O 4095677 RLCKHJSFHOZMDR-IPMKNSEASA-N 312.538 6.536 0 50 DKAA endogenous,in-man CCCc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1 4651900 HZGTZCVVECSFEY-UHFFFAOYSA-N 319.404 5.169 0 50 DKAA CC(C)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl 211411 HKPPYOPXNRAMCI-UHFFFAOYSA-N 322.235 5.044 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(Cl)N=O 5276442 VLPDVHYMJBNCEI-FUIGDMOMSA-N 323.908 6.121 0 50 DKAA O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1 439764 NANDPORBRBQTHC-ACCUITESSA-N 323.779 5.252 0 50 DKAA CCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2)cc1 1775702 ZGYOSMYDFAAZDN-OVCLIPMQSA-N 324.420 5.002 0 50 DKAA Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=O)cc2)cc1 2506525 XCGLXUJEPIVZJM-UHFFFAOYSA-N 301.389 5.586 0 50 DKAA in-vitro COc1ccc(-c2ccccc2)cc1NCc1cccc(Cl)c1 2894013 HACCKFJFQBFWPJ-UHFFFAOYSA-N 323.823 5.628 0 50 DKAA O=C(Nc1cccc2ccccc12)c1cc(Cl)ccc1Cl 2753900 INZWQOVVDPUNAH-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1ccc(/N=c2\cccccc2Nc2ccc(C)cc2)cc1 13756734 YHQOCQQKIRBGOE-UHFFFAOYSA-N 300.405 5.279 0 50 DKAA CCc1ccc2occ(C(=O)N(CC(C)C)CC(C)(C)C)c2c1 1875343231 USHGNQPVKFPUOG-UHFFFAOYSA-N 315.457 5.140 0 50 DKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cl)c(Cl)c1 396213 VNAPVYSFXFQVNH-TVQRCGJNSA-N 302.201 5.121 0 50 DKAA CC[C@@H](C)Nc1ccc(Cc2ccc(N[C@H](C)CC)cc2)cc1 5139973 YZZTZUHVGICSCS-IAGOWNOFSA-N 310.485 5.698 0 50 DKAA Cc1ncsc1[C@H](C)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@H]1C 242263343 XYGUGXAHJXBULH-PDUOOLKUSA-N 320.889 5.153 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 121480 ICUTUKXCWQYESQ-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA biogenic,fda CCOc1ccc(NC(=O)Nc2ccccc2[C@@H](C)CC)cc1 609924 XOZOWJHKHQVUHT-AWEZNQCLSA-N 312.413 5.243 0 50 DKAA Cc1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1C 2521006 AQXSAWHCXIOKIP-UHFFFAOYSA-N 303.405 5.142 0 50 DKAA CC[C@@H](NC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1 13328940 GWWMGFDACNGRLI-CQSZACIVSA-N 323.223 5.266 0 50 DKAA O=C(O)c1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2)c1 65354325 RFBSGPNHCLXNKQ-UHFFFAOYSA-N 301.556 5.012 0 50 DKAA in-vitro Clc1ccc(CSc2nc3ccccc3o2)c(Cl)c1 144827 VCOCFLSASTZJCD-UHFFFAOYSA-N 310.205 5.427 0 50 DKAA CCCCN(CCCC)C(=O)Nc1c(Cl)cccc1Cl 2170972 FNQYBZQXGDBZDD-UHFFFAOYSA-N 317.260 5.428 0 50 DKAA C[C@]12CCC[C@@H]1[C@@H]1[C@H](CC2)[C@]2(C)CCC(=O)C[C@@H]2CC1(F)F 257346153 SOFSLLOPABHKHQ-NPFDDYGESA-N 310.428 5.234 0 50 DKAA Cc1c2occ(-c3ccccc3)c2cc2c3c(c(=O)oc12)CCC3 95228 RSLJNPHUPRVOMK-UHFFFAOYSA-N 316.356 5.003 0 50 DKAA biogenic O=C(Nc1cccc(Cl)c1)Oc1cccc(Cl)c1Cl 398425 INMLKPDAZYNVPI-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=C(O)CCCCCCCCCCCCCCCCCCO 33820336 LSEAKSNIGVHVQY-UHFFFAOYSA-N 314.510 5.695 0 50 DKAA in-vitro Cc1ccc(-c2csc(-c3c(C)ncc4c3CCCC4)n2)cc1 72447046 DXWXLGSRYODUMZ-UHFFFAOYSA-N 320.461 5.368 0 50 DKAA Cc1nocc1CNc1cc(Cl)ccc1Oc1ccccc1 1776003969 FPFZHKLVODQZOZ-UHFFFAOYSA-N 314.772 5.041 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2 3996951 PCNREFJETMXQPI-UHFFFAOYSA-N 324.251 5.148 0 50 DKAA CSc1ccc(NC(=O)Oc2c(C)cc(Cl)cc2C)cc1 401875 HDPCRKMNIJFXSH-UHFFFAOYSA-N 321.829 5.290 0 50 DKAA Clc1cccc(Nc2nc(-c3ccccn3)cs2)c1Cl 1122602 FXCGCAQDDISAGA-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CCC2(F)F 5276387 ZAZWUQIXIGAWAN-UVWFUSSVSA-N 310.428 5.234 0 50 DKAA COc1ccc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc1 5284237 KYUCYCFDDNCFNO-UHFFFAOYSA-N 315.502 6.300 0 50 DKAA COc1cccc2c(C)cc(N[C@H]3CCCc4ccccc43)nc12 23633932 KNRGMPDWTQZYGF-SFHVURJKSA-N 318.420 5.041 0 50 DKAA CC1=C(CSc2ccccc2)[C@](C)(CC2OCCO2)CCC1 43762359 BJQSEZRGATYDNK-IBGZPJMESA-N 318.482 5.048 0 50 DKAA CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CCCC(=O)O 34961854 YKIOHMXLFWMWKD-DRLKDTPDSA-N 318.457 5.204 0 50 DKAA in-vitro Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2Cl)cc1C 410315 GJPYCEANEBLMGG-UHFFFAOYSA-N 308.208 5.171 0 50 DKAA O=C(NC1CCCCCCC1)c1ccccc1-c1ccccc1 2845132 WLMRXTNNDJSLSY-UHFFFAOYSA-N 307.437 5.196 0 50 DKAA CC1(C)c2ccccc2-c2c1cc(Br)c1ccccc21 166170936 KCHRZPPNAWBDQZ-UHFFFAOYSA-N 323.233 5.909 0 50 DKAA Cc1cc(C)c(-c2csc(Nc3ccc(F)cc3)n2)c(C)c1 2325824182 SHIRXXKCWCESEK-UHFFFAOYSA-N 312.413 5.618 0 50 DKAA Cc1ccc(Sc2c(-c3ccccc3)nc3sccn23)cc1 189839 PKJFISPEJIPHKO-UHFFFAOYSA-N 322.458 5.522 0 50 DKAA CCc1ccc(NC(=O)N[C@@H](CC)c2ccc(Cl)cc2)cc1 13329041 LNHFLJJBTMGFGI-KRWDZBQOSA-N 316.832 5.175 0 50 DKAA Clc1ccc([C@@H](N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101014300 NILHOUWPRPKWPB-OBZTVWKBSA-N 311.856 5.208 0 50 DKAA CCc1ccccc1NC(=O)c1sc2ccccc2c1Cl 251558 PCEBDBHPMQIMEU-UHFFFAOYSA-N 315.825 5.369 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)c1c(Cl)cccc1Cl 441598 XNCRVOMJEBDOCP-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(Cl)cc1Nc1nc(-c2ccc(O)cc2)cs1 2860588 IINLMGHFYKNPBU-UHFFFAOYSA-N 316.813 5.221 0 50 DKAA Cc1ccc2ccccc2c1C(=O)c1ccc2c(c1)CCCC2 45068502 PRZCJYDWAWOFJU-UHFFFAOYSA-N 300.401 5.258 0 50 DKAA CCc1ccc(/C=C/c2ccc(/C=C\c3ccccc3)cc2)cc1 71782735 FNXZXLIQOZUGCU-FSALDASDSA-N 310.440 6.590 0 50 DKAA O=C(Cc1ccc(F)cc1Cl)c1cc2cc(Cl)ccc2o1 124952580 FPKJSYRDZGBFMC-UHFFFAOYSA-N 323.150 5.304 0 50 DKAA CO[C@H](C)c1cccc(N[C@@H](C)c2ncc(-c3ccccc3)o2)c1 174043838 RGNNINFTNHBPEI-LSDHHAIUSA-N 322.408 5.222 0 50 DKAA CCCCCCC(=O)CCCCCCCCCCC(=O)OC 4529418 XVSPEBNRFAFNAV-UHFFFAOYSA-N 312.494 5.600 0 50 DKAA biogenic,in-vitro CCc1cccc(NC(=S)Nc2cccc3ccccc23)c1 7350821 YFEIHYHCJJJMIW-UHFFFAOYSA-N 306.434 5.211 0 50 DKAA O=C(Oc1ccc(Cl)cc1)N(c1ccccc1)c1ccccc1 152065 GDMRLFYGPCKJAX-UHFFFAOYSA-N 323.779 5.677 0 50 DKAA COC(=O)c1cc(Cl)cc(-c2ccc(Cl)cc2Cl)c1 97757058 XXLNKDRCQNWFFY-UHFFFAOYSA-N 315.583 5.100 0 50 DKAA O[C@]1(c2cccc3ccccc23)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 247716857 NVEZUGIDBGDULK-RVPFZPFESA-N 320.476 5.654 0 50 DKAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1Cl 398836 PCBNWTVPUXQLTI-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccc(CN2CCC3(CC[C@@H]4CCCC[C@@H]4C3)CC2)cc1 2172293 WXYBOYFWGLNFBA-LEWJYISDSA-N 311.513 5.568 0 50 DKAA c1ccc(Oc2cccc(CN3CCC[C@H]4CCCC[C@H]43)c2)cc1 16662782 XKNVBYIFCUFQJA-DENIHFKCSA-N 321.464 5.634 0 50 DKAA COc1ccc(N(c2ccccc2)c2ccc(OC)cc2)cc1 39004550 ZJPTYHDCQPDNBH-UHFFFAOYSA-N 305.377 5.174 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1ccccc1F 2894057 RHYMJUMVYZJRJR-UHFFFAOYSA-N 307.368 5.113 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl 4010884 WQYIKPIEHGBTGB-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1Cl 4542441 KLSFZHYRNDLFCZ-UHFFFAOYSA-N 321.807 5.183 0 50 DKAA CCc1ccc(-c2cc(C(F)F)c3c(C4CC4)noc3n2)cc1 20605766 JUFLWDPUBWMOPK-UHFFFAOYSA-N 314.335 5.267 0 50 DKAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(F)(F)F 263620187 RNCNSKZKPVMCQZ-UHFFFAOYSA-N 311.250 5.156 0 50 DKAA Cc1cccc(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1 398605 SKBYJGJAODISSM-UHFFFAOYSA-N 303.361 5.273 0 50 DKAA Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 401706 JZPOCXCCDDBXFV-UHFFFAOYSA-N 308.208 5.171 0 50 DKAA COc1ccc(Cl)cc1Nc1cc(C)nc2ccc(C)cc12 459730 XYKXQGLFATXWRS-UHFFFAOYSA-N 312.800 5.257 0 50 DKAA CCOc1ccccc1OCCCOc1ccc(C(C)C)cc1 2984806 GXGMKBFMRMHZMP-UHFFFAOYSA-N 314.425 5.057 0 50 DKAA Clc1ccc(COc2ccc(CNc3ccccc3)cc2)cc1 617690 IVRZDSLLLJKBQT-UHFFFAOYSA-N 323.823 5.531 0 50 DKAA CCCCCOc1ccc(Cl)cc1-c1nc2ccccc2[nH]1 13229443 BFOYYNROSGLTKY-UHFFFAOYSA-N 314.816 5.452 0 50 DKAA CCCCCc1ccc(-c2ccc(-c3ncc(N)cn3)cc2)cc1 2473112 WSVWKLTXUMEALP-UHFFFAOYSA-N 317.436 5.126 0 50 DKAA CCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1 2492441 KLIDVKJFLFQQPH-UHFFFAOYSA-N 315.825 5.221 0 50 DKAA Brc1ccc(-c2ccc(OC3CCCC3)cc2)cc1 74937875 RENFKMUZOLKPSW-UHFFFAOYSA-N 317.226 5.438 0 50 DKAA in-vitro CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@@H]12 101036429 KTKUFFZEUQWLQL-QIJZPMMNSA-N 302.421 5.309 0 50 DKAA Cc1ccc(O)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840102 PBCVBDGBUQSOQG-UHFFFAOYSA-N 315.438 5.062 0 50 DKAA Clc1ccc(Oc2ccc(NCC3C[C@@H]4C[C@H]4C3)cc2)cc1 2325863343 FNHMCSWYRJTANK-HUUCEWRRSA-N 313.828 5.590 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccccc1Cl 140378 HBPXVRCAZVWMQF-VAWYXSNFSA-N 313.828 5.424 0 50 DKAA O=C(Nc1cccc(Cl)c1Cl)Oc1ccc(Cl)cc1 396638 FXLJIFRHPVSWGG-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA Cc1cccc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c1 36620958 SKUWFFIBEMVUAR-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA CC[C@@H](C)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 2519776 ZNELYFACEQZSJZ-CQSZACIVSA-N 315.844 5.538 0 50 DKAA Fc1ccc(OCCCn2c3ccccc3c3ccccc32)cc1 2992890 RDUZOOHIFWRVSB-UHFFFAOYSA-N 319.379 5.403 0 50 DKAA CC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccc(Cl)cc1 13330183 BYHREGBVZKYODZ-QGZVFWFLSA-N 316.832 5.230 0 50 DKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2C)cc1 35561659 APRGPXNXDUWTFN-FQEVSTJZSA-N 322.452 5.453 0 50 DKAA O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 207448 QCGXAZJWTNOXPT-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA Cc1ccccc1CNc1ccc(-c2nc3ccccc3[nH]2)cc1 360745 UWQQXQNDBXLABJ-UHFFFAOYSA-N 313.404 5.150 0 50 DKAA CCc1cc(C(=O)NC2CCCCCCCCCCC2)cs1 2730288 KBATYLMKUPGJMT-UHFFFAOYSA-N 321.530 5.714 0 50 DKAA CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)c(F)c3)cc2)CC1 245189333 VULXHDGYVHCLLN-WKILWMFISA-N 314.419 6.706 0 50 DKAA Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1C 392856 ZZJXVWRPCRTHGF-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccccc1 445102 KEFJWHWSQBSFGC-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA Cc1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1C 4523857 AGISHRROGWYVBN-ACCUITESSA-N 301.389 5.109 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@@H]3[C@]2(C)C1 5227944 YBOIMNLIYVGNEV-OCZHUQCSSA-N 318.501 5.351 0 50 DKAA CC[C@@H]1c2cc(C)c(C)cc2N[C@@H](Nc2ccc(C)c(C)c2)[C@H]1C 248328275 BLZFHISQGHOJDJ-LQBOVUBWSA-N 322.496 5.914 0 50 DKAA Cc1ccsc1[C@@H]1C[C@H]1c1nc([C@@H]2CCC(C)(C)C2)no1 2325899618 OGFSUCXFQVSJSP-JHJVBQTASA-N 302.443 5.004 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 253604814 DIRFKRKDYVZWDV-QIDSQCPVSA-N 302.502 5.624 0 50 DKAA Cc1ccc(Cn2c(-c3cccs3)nc3ccccc32)cc1 99169 HWAWAKNXXNWCRE-UHFFFAOYSA-N 304.418 5.122 0 50 DKAA c1ccc(-c2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1 172298 RHBPLWUAMDJCTC-UHFFFAOYSA-N 314.413 5.539 0 50 DKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)C(C)C)c3)oc2cc1C 452271 LCQNNOGKRNKDFF-UHFFFAOYSA-N 322.408 5.015 0 50 DKAA c1ccc2nc3c(nc2c1)CCCCc1ccc(cc1)CCCC3 4530629 TVJBANJNBHJUPT-UHFFFAOYSA-N 316.448 5.074 0 50 DKAA CCC(CC)Nc1c2c(nc3ccccc13)-c1ccc(F)cc1C2 4542549 YLUNPFSUASAZGE-UHFFFAOYSA-N 320.411 5.546 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 398087 YEWZYEHGTIDXNK-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CCCCCCOP(=O)(NC(C)C)OCCCCCC 4955765 PCSPCBJPANTHJB-UHFFFAOYSA-N 307.415 5.286 0 50 DKAA Cc1ccc(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)cc1 252320714 PFQCFTZKGNRILD-GJWOWPOSSA-N 309.453 5.262 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1cccc(Cl)c1Cl 465220 JXWNZFRZDHJHCI-NSHDSACASA-N 322.235 5.759 0 50 DKAA CCOc1ccc(/C=C/C(=O)Oc2ccccc2C(C)(C)C)cc1 1775699 HCFYAMQLRFKYCW-NTCAYCPXSA-N 324.420 5.002 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C[C@]4(C)CC[C@H]32)C1 253612485 SGEUQNHSMHUUKU-PZAQWVNCSA-N 314.469 5.047 0 50 DKAA CCN(C(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 401793 YMDZDFZSYZFWRO-UHFFFAOYSA-N 309.196 5.052 0 50 DKAA O=C(/C=C/c1cccs1)Nc1ccc(Oc2ccccc2)cc1 474030 FVIGPXFNAOUWLS-OUKQBFOZSA-N 321.401 5.192 0 50 DKAA C=C=C/C=C/C=C\Oc1ccc(C=O)cc1O/C=C\C=C\C=C=C 17111144 DDCBGRLONHRLPJ-JDVYYCAWSA-N 318.372 5.079 0 50 DKAA c1ccc(-c2cccc(Nc3cccc(-c4ccccc4)c3)c2)cc1 90751510 LXOCTSJQHHCASE-UHFFFAOYSA-N 321.423 6.764 0 50 DKAA in-vitro Cc1ccc(-c2nc(Nc3ccccc3C)sc2C)c(C)c1 461378 QULQFKNZKIWFIS-UHFFFAOYSA-N 308.450 5.787 0 50 DKAA CCCCNCCCCCCOc1ccccc1C(C)(C)C 2902822 AOGJNTUNVCVJSH-UHFFFAOYSA-N 305.506 5.313 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@@H](C)c2ccc(F)cc2)o1 5031727 KMABIVLEAYUVMA-HIFRSBDPSA-N 303.421 5.134 0 50 DKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1cc(Cl)ccc1Cl 396626 ZKFDJRAIQGNOEE-RNCFNFMXSA-N 302.201 5.121 0 50 DKAA O=Cc1c(-c2cc(Cl)c(Cl)cc2Cl)[nH]c2ccccc12 12404982 OVMQYVQCDMZATB-UHFFFAOYSA-N 324.594 5.608 0 50 DKAA in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C[C@]4(C)CC[C@H]32)C1 253612486 SGEUQNHSMHUUKU-UFOPBENGSA-N 314.469 5.047 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257346137 RSRDWHPVTMQUGZ-OUZKAEIWSA-N 302.502 5.624 0 50 DKAA O=C(Nc1ccccc1Cl)C(c1ccccc1)c1ccccc1 290627 OAUTVSJNPJIJRI-UHFFFAOYSA-N 321.807 5.111 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)c1csc2ccccc12 2763478 RBZDDRWLSQVYIE-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC=C4CCCC[C@]4(C)[C@@H]3CC[C@]12C 5227505 LQNDSPNITHMELD-SOXBMFEASA-N 316.485 5.271 0 50 DKAA CCCC[C@@H](CC)CNC(=S)Nc1ccc([C@@H](C)CC)cc1 17055517 FIOAXBIYPWJSIS-JKSUJKDBSA-N 320.546 5.703 0 50 DKAA CC(C)COc1ccccc1C(=O)OC[C@@H]1CCCCC1(C)C 1875357676 QTMBFCPJROZLSW-INIZCTEOSA-N 318.457 5.095 0 50 DKAA Cc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1 50005 RLXKZDNDKVYPKH-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA O=C(Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1Cl 475675 ZRWQETOWNBQXIZ-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA Cc1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccccc2)cc1 1116616 BMXOCSRQSZBTOB-NRFANRHFSA-N 315.416 5.421 0 50 DKAA CCCCC[C@@H](O)/C=C/C=C\CCCCCCCCCC(=O)O 26578183 ZTRWPEHMGCHTIT-BABDSNKVSA-N 324.505 5.636 0 50 DKAA in-vitro c1ccc(-c2ccc3c(c2)[nH]c2cc(-c4ccccc4)ccc23)cc1 114042744 NWLCIOKUOGGKKK-UHFFFAOYSA-N 319.407 6.655 0 50 DKAA O=C(NCCC1=CCCCC1)c1sc2ccccc2c1Cl 46412 DBVBUNSBZFMHNP-UHFFFAOYSA-N 319.857 5.175 0 50 DKAA Cc1cccc(-c2noc(-c3cc(Cl)ccc3Cl)n2)c1 471473 LPRTZEDMYVTOOZ-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA CC(=O)c1ccccc1-c1ccc(OCc2ccccc2)cc1 16947990 HLJLKOQABAFVPT-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC 31983243 XQAVRBUXEPJVRC-YSTUJMKBSA-N 320.517 6.529 0 50 DKAA in-vitro Cc1oc(CC(C)C)cc1C(=O)Nc1cccc2ccccc12 54197 ZVRSMKNTOQLIHK-UHFFFAOYSA-N 307.393 5.192 0 50 DKAA O=C(Oc1ccccc1Cl)c1ccc(-c2ccccc2)cc1 2135117 OPIPKEYPIJIKRY-UHFFFAOYSA-N 308.764 5.226 0 50 DKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Cl)cc1 3184306 UEWFGRWUQRNCLA-UHFFFAOYSA-N 321.763 5.492 0 50 DKAA CCc1nc2c(c(=S)[nH]1)C1(CCCCC1)Cc1ccccc1-2 5908420 KSBKJLHUVJKYQL-UHFFFAOYSA-N 310.466 5.127 0 50 DKAA CC1=C(C)[C@@]2(C)[C@H]3[C@H]4O[C@@H](c5ccccc54)[C@H]3[C@@]1(C)C(=O)C2(C)C 248338129 QSAPPJOAPWZMLU-ASOAYHERSA-N 322.448 5.017 0 50 DKAA Cc1nc(N2CCCCCC2)c2cc(-c3ccccc3)sc2n1 89447 PHQQXUMAAHSSKH-UHFFFAOYSA-N 323.465 5.047 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1 392902 FGEBJMJOUJXBOT-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 456623 RQBOJUZGNHNFNR-ZDUSSCGKSA-N 308.208 5.126 0 50 DKAA CC(C)c1ccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1024467 ZOEIYVVQWMVQBY-HXUWFJFHSA-N 315.416 5.437 0 50 DKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1c(Cl)cccc1Cl 398029 TXUFVGWWILCYPH-JOYOIKCWSA-N 302.201 5.121 0 50 DKAA Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 447636 VJXKQPZDFLUGAO-UHFFFAOYSA-N 322.458 5.324 0 50 DKAA CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 3831445 VGKDLMBJGBXTGI-YVEFUNNKSA-N 306.236 5.180 0 50 DKAA biogenic,in-vitro CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 5247739 CEBZORSAHLSRQW-OETUHIFDSA-N 304.518 5.416 0 50 DKAA CC(C)c1ccc(OCCCOc2cccc3cccnc23)cc1 2986907 IBENZTOAELGQHO-UHFFFAOYSA-N 321.420 5.206 0 50 DKAA c1ccc(Oc2cccc(CNc3ccc4c(c3)CCC4)c2)cc1 4333514 KOYZRSBDZNIKHH-UHFFFAOYSA-N 315.416 5.580 0 50 DKAA CSc1ccccc1NC(=O)c1oc2cc(C)ccc2c1C 334163199 WOHHZPPYMASZRF-UHFFFAOYSA-N 311.406 5.024 0 50 DKAA Cc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)c(C)c1 474909 SQWLSXUCZTZXIG-UHFFFAOYSA-N 323.421 5.071 0 50 DKAA Cc1ccc(C(c2ccc(C)o2)c2cc(Cl)ccc2O)o1 3846766 UWOIUTWQXJJVKG-UHFFFAOYSA-N 302.757 5.029 0 50 DKAA biogenic C[C@H]1CC(C)(C)OB(OC2CCCCCCCCCCC2)O1 195777711 DRIZMIIYSYDFNE-INIZCTEOSA-N 310.287 5.265 0 50 DKAA CC1CCC(CCSCc2cc(OC(C)C)ccn2)CC1 1875332853 NWGDJZAEWUMIQP-UHFFFAOYSA-N 307.503 5.318 0 50 DKAA Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 265752 JNYADWQVJJAPDS-UHFFFAOYSA-N 304.176 5.521 0 50 DKAA CC(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 460550 SKPDKAMWIAYNDM-UHFFFAOYSA-N 307.315 5.081 0 50 DKAA Cc1ccccc1NC(=S)Nc1ccccc1-c1ccccc1 2846043 FRGMHTACQGPCIQ-UHFFFAOYSA-N 318.445 5.471 0 50 DKAA CC[C@@](C)(CC(c1ccccc1)c1ccccc1)c1ccccc1 3137002 QDZZOPZJOJDASM-DEOSSOPVSA-N 314.472 6.577 0 50 DKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC(=O)O 71404881 RLCKHJSFHOZMDR-FHWLQOOXSA-N 312.538 6.536 0 50 DKAA endogenous,in-man Cc1cc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 392907 ALNBRPKLWZNUAZ-UHFFFAOYSA-N 323.223 5.563 0 50 DKAA Fc1ccc(NCc2ccc(CNc3ccc(F)cc3)cc2)cc1 396314 SUUDYWHTZUIYLO-UHFFFAOYSA-N 324.374 5.189 0 50 DKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1O 3180141 BJNYYTGLBBTOIU-UHFFFAOYSA-N 322.404 5.288 0 50 DKAA CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 4629861 JSFATNQSLKRBCI-VAEKSGALSA-N 320.473 5.188 0 50 DKAA endogenous,in-man Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2cccs2)cc1 15867013 BKAHJFSOVMGMRN-MRXNPFEDSA-N 314.454 5.206 0 50 DKAA CCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O 38482712 YYIXZLMPKIFFGQ-ONNNWOQGSA-N 322.489 5.412 0 50 DKAA in-vitro CC(C)c1cccc(C(C)C)c1NC(=O)N(C(C)C)C(C)C 397050 QYCJTHQKKWQGSE-UHFFFAOYSA-N 304.478 5.584 0 50 DKAA Clc1cccc(OCCCCOc2cccc(Cl)c2)c1 3106139 UGFQUZJXRQKMNM-UHFFFAOYSA-N 311.208 5.231 0 50 DKAA CCN(CC)CCCN1c2ccccc2Sc2ccccc21 4706746 TWLIUUWAOPVNEC-UHFFFAOYSA-N 312.482 5.021 0 50 DKAA CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc21 71746291 OZCYJKDWRUIFFE-UHFFFAOYSA-N 321.420 5.071 0 50 DKAA in-vitro O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)c(Cl)c1 451887 GVMFNJUHJJDBDO-UHFFFAOYSA-N 320.219 5.125 0 50 DKAA CC[C@@H](C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1 1159278 PCILUKREGGQUCG-LJQANCHMSA-N 315.416 5.486 0 50 DKAA CCCOc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cc1 1777920 ONRZRVUWDAQILT-DHZHZOJOSA-N 323.436 5.053 0 50 DKAA CC(C)(C)OC(=O)n1ccc2ccc(OCc3ccccc3)cc21 15021331 SRPBCFXYURDQFS-UHFFFAOYSA-N 323.392 5.004 0 50 DKAA in-vitro CCCCC/C=C\CCCC[C@H]1O[C@H]1CCCCCCC(=O)O 43898804 ZJBYWYMWLGWVKS-MGBKSAOESA-N 324.505 5.876 0 50 DKAA in-vitro Cc1ccc2sc(CSCc3c(F)cccc3F)nc2c1 1875305193 LSGYBECIQVZNIL-UHFFFAOYSA-N 321.417 5.316 0 50 DKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C 69206 ZQLHQNZQMGPPRV-YJBOKZPZSA-N 322.452 5.011 0 50 DKAA CCc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 475456 JMRXETJEZANZBL-UHFFFAOYSA-N 315.825 5.369 0 50 DKAA CC(C)=C1[C@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049902 UCAFBLGDCFTWBS-RNFRBKRXSA-N 322.062 6.611 0 50 DKAA CCc1cc(=O)oc2cc(C)c3c(c12)OC1(C=C3)CCC(C)CC1 2084329469 LBDHVHRXBKVSDH-UHFFFAOYSA-N 324.420 5.018 0 50 DKAA Cc1ccc(C)c(-c2csc(NC(=O)Oc3ccccc3)n2)c1 151154 MEWWGXLJKFFLMJ-UHFFFAOYSA-N 324.405 5.038 0 50 DKAA Cc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1Cl 317188 VXSFCMVBLAKYEL-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA O=C(CCC1CCCC1)Nc1ccccc1Oc1ccccc1 475344 QNYULJQZCAXDAH-UHFFFAOYSA-N 309.409 5.388 0 50 DKAA CCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2C)cc1 2595043 KSKLUXPGLMYIOZ-OAQYLSRUSA-N 323.760 5.525 0 50 DKAA Clc1ccc(-c2ccc(CN3CCc4ccccc4C3)o2)cc1 23280524 CSENXGDKPYQEDY-UHFFFAOYSA-N 323.823 5.158 0 50 DKAA Brc1ccc(-n2c3ccccc3c3ccccc32)cc1 45329102 XSDKKRKTDZMKCH-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA O=C(Nc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1F 189389 WUYNHHAVYLWQEE-ZHACJKMWSA-N 317.363 5.248 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C(C)C)cc1 310692 LQUZJBDEFCFEPN-YRNVUSSQSA-N 313.828 5.424 0 50 DKAA Cc1cccnc1Nc1nc(-c2ccc3ccccc3c2)cs1 612800 DRMQTYQVIYPHHT-UHFFFAOYSA-N 317.417 5.410 0 50 DKAA CC(C)(C)c1cccc2c1oc1c(Br)cccc12 222354713 RGBGTPGFTMYLTA-UHFFFAOYSA-N 303.199 5.646 0 50 DKAA CC(C)CN(CC(C)C)C(=O)Nc1ccc(Cl)cc1Cl 396873 CIBDSAKBULTJIH-UHFFFAOYSA-N 317.260 5.139 0 50 DKAA CSc1ccc(OC(=O)Nc2cccc3ccccc23)cc1C 401559 IVFFTVNUTUBXFF-UHFFFAOYSA-N 323.417 5.481 0 50 DKAA O=C(c1ccccc1Cl)N(C1CCCCC1)C1CCCCC1 2490855 WHSMKKIHACOWQV-UHFFFAOYSA-N 319.876 5.448 0 50 DKAA CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257345636 DLORHIIBROWKJP-HXOHHMPKSA-N 304.518 5.824 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 182222 XGJONGPAVVFRIX-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1Cl 5009724 IQXZLDAMGVSELM-ZPHPHTNESA-N 314.841 5.122 0 50 DKAA Cc1ccc(C2=NN(c3ccccc3)[C@H](c3cccs3)C2)cc1 5059095 LEKABIOYPBOYEH-IBGZPJMESA-N 318.445 5.412 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C[C@@]4(C)CC[C@H]32)C1 253493112 SGEUQNHSMHUUKU-LPYKTLRWSA-N 314.469 5.047 0 50 DKAA Cc1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1Cl 2522063 LQXGTYOZRAJOTM-UHFFFAOYSA-N 323.823 5.487 0 50 DKAA Fc1ccc(-c2cn3c(n2)sc2cc(Cl)ccc23)cc1 22034817 VQOZJCFTKRUOTO-UHFFFAOYSA-N 302.761 5.009 0 50 DKAA CC(C)O[C@H]1CCc2cc(-c3ccc4ccc(O)nc4c3)ccc21 854205592 PDSVSBAFJZSEAL-FQEVSTJZSA-N 319.404 5.020 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)Nc1ccc(Cl)cc1C 395208 RZKNNEZNKLMIRR-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CC(C)c1ccccc1NC(=O)[C@@H](C)SCc1ccccc1 470452 JISJNYLVWMJBEE-OAHLLOKOSA-N 313.466 5.070 0 50 DKAA O[C@H](c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 2167949 NEDJIMBNIBTGHK-CYBMUJFWSA-N 321.125 5.094 0 50 DKAA c1ccc(Nc2nc(-c3cccc4ccccc34)cs2)cc1 87112 QWMREHAXRPELRX-UHFFFAOYSA-N 302.402 5.707 0 50 DKAA Cc1cc(-c2ccccc2)n2nc(-c3ccc(Cl)cc3)cc2n1 454795 DHTFXSIKWGEQRK-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA Cc1cc(Nc2ccc(C)c(Cl)c2)c2cc(Cl)ccc2n1 143869 ASFNLCLCMHXVQH-UHFFFAOYSA-N 317.219 5.902 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 390026 NJSJICFZPRBDQX-OAHLLOKOSA-N 318.420 5.997 0 50 DKAA Cc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 13496974 RIGZALWJVHTLOB-UHFFFAOYSA-N 311.237 5.111 0 50 DKAA Oc1c(-c2cc(-c3ccc(Cl)cc3)[nH]n2)ccc2ccccc12 18136367 HLYRWDUSWGDACF-UHFFFAOYSA-N 320.779 5.256 0 50 DKAA CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257346018 OUQAOFHLROPETD-KBAFEORJSA-N 316.485 5.476 0 50 DKAA O=C(/C=C/c1cccc(Cl)c1)Nc1cccc2ccccc12 473863 FSHPNAUZMCWMMN-VAWYXSNFSA-N 307.780 5.145 0 50 DKAA Cc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)o1 475715 LSNANDNWFJUUDV-BUHFOSPRSA-N 319.360 5.032 0 50 DKAA CC[C@@H](C)c1ccc(OCCCOc2ccccc2OC)cc1 2985466 YZRLMBTUEJPKRZ-MRXNPFEDSA-N 314.425 5.057 0 50 DKAA COc1ccc(C2=CC[C@](C)(c3ccc(OC)cc3)CC2)cc1 3075514 UGTOFDHARDZODM-NRFANRHFSA-N 308.421 5.229 0 50 DKAA CCCCOc1ccc(Cl)cc1-c1nc2ccccc2[nH]1 13229458 LUSUIYPWXBTHMA-UHFFFAOYSA-N 300.789 5.062 0 50 DKAA C[C@H](CCC(C)(C)C)C(=O)Nc1nc(CC(C)(C)C)cs1 1875357812 XURMYBKUYDFZAA-GFCCVEGCSA-N 310.507 5.133 0 50 DKAA Cc1cc(C)c(OCCCCCCN2CCCCC2)c(C)c1 2902857 QEYPHEMXBXUPOH-UHFFFAOYSA-N 303.490 5.037 0 50 DKAA Cc1ccc(C)c(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)c1 252320606 DLKVVNHCTIIWGI-KIVLHGCHSA-N 323.480 5.571 0 50 DKAA CC(C)c1ccc(OC(=O)Nc2c(Cl)cccc2Cl)cc1 398146 WFDDNMUSQBSRLU-UHFFFAOYSA-N 324.207 5.728 0 50 DKAA CC[C@H](C)N(C(=O)c1cc(Cl)ccc1Cl)[C@@H](C)CC 473377 JAIKSOZXPGVYRA-QWRGUYRKSA-N 302.245 5.033 0 50 DKAA CC(C)N(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1 1137198 WGQVADKBKJYNFJ-UHFFFAOYSA-N 309.453 5.035 0 50 DKAA O=C1c2ccccc2C(=Cc2ccccc2Cl)c2ccccc21 2162192 LRHANTLWNDZCOO-UHFFFAOYSA-N 316.787 5.473 0 50 DKAA CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC(=O)O 4095678 RLCKHJSFHOZMDR-CEXWTWQISA-N 312.538 6.536 0 50 DKAA endogenous,in-man CCCCC[C@H]1O[C@H]1CCCC/C=C\CCCCCCC(=O)O 27647003 FFYIZOYJCCKMDJ-FHLMBLHRSA-N 324.505 5.876 0 50 DKAA in-vitro C(=C/[C@H]1C(c2ccccc2)=NN[C@H]1c1ccccc1)\c1ccccc1 670431515 SBVZPGUSVXOCDH-KJALVVJNSA-N 324.427 5.065 0 50 DKAA C(=C/[C@H]1C(c2ccccc2)=NN[C@@H]1c1ccccc1)\c1ccccc1 670431516 SBVZPGUSVXOCDH-YFXQSZDRSA-N 324.427 5.065 0 50 DKAA Cc1cccc(C(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)c1 65440 VXNWAEYCUJCUTH-UHFFFAOYSA-N 311.425 5.200 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O 4546334 KGIJOOYOSFUGPC-CABOLEKPSA-N 320.473 5.188 0 50 DKAA in-vitro Cc1ccc(C(C)(C)C[C@@H](C)NCc2ccc(Cl)cc2)o1 5031824 JTYHQBFPYOBRDP-CYBMUJFWSA-N 305.849 5.087 0 50 DKAA CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)C(=O)CCC 32181390 ZXHLGQVRYKTEHM-RTBURBONSA-N 311.554 6.048 0 50 DKAA CCCOc1ccc(C(=O)Nc2ccc([C@@H](C)CC)cc2)cc1 2951195 ILXWXKHWNFHJKO-HNNXBMFYSA-N 311.425 5.241 0 50 DKAA CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 4546442 ZNHVWPKMFKADKW-ZYBDYUKJSA-N 320.473 5.188 0 50 DKAA in-man c1ccc2c3c(ccc2c1)CPCc1ccc2ccccc2c1-3 71772079 ZOEOSXZNQTXHDI-UHFFFAOYSA-N 312.352 6.352 0 50 DKAA c1ccc(OCCCC[C@H](c2ccccc2)c2ccncc2)cc1 96027176 FRNULQSLWZRRMA-JOCHJYFZSA-N 317.432 5.463 0 50 DKAA Cc1cccc(NC(=O)Oc2cc(Cl)cc(Cl)c2)c1C 398339 FPSQTIUWJNFJPC-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1cccc2c(C(=O)O)cc(-c3ccc(CC(C)C)cc3)nc12 4652209 RBIUCRDEACBVGY-UHFFFAOYSA-N 319.404 5.107 0 50 DKAA CCP(=O)(CC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4951315 FFMRNTNRCDPJIB-UHFFFAOYSA-N 324.445 5.890 0 50 DKAA O=C(O)c1cc(Cl)cc(-c2cccc(Cl)c2Cl)c1 65354267 POZZPJZAKKECIV-UHFFFAOYSA-N 301.556 5.012 0 50 DKAA in-vitro C[C@H](C1CC1)N(C(=O)Nc1ccccc1Cl)c1ccccc1 283629 ZNYFZRXXIMUFFE-CYBMUJFWSA-N 314.816 5.177 0 50 DKAA Cc1ccc(C)c(NC(=O)C[C@@H](C)Cc2ccc(Cl)cc2)c1 440173 XBPGRJCBWOBCSI-AWEZNQCLSA-N 315.844 5.164 0 50 DKAA Cc1ccccc1-c1nc2cc(NCc3cccs3)ccc2o1 449893 QSYKGRHTBNTNOW-UHFFFAOYSA-N 320.417 5.477 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)/C=C/c1c(F)cccc1Cl 474738 XCGILVNBTYMEDU-BQYQJAHWSA-N 324.182 5.093 0 50 DKAA C1=C(c2ccccc2)CC(c2ccccc2)=NN=C1c1ccccc1 1037090 NCJIYZKOKVSKDJ-UHFFFAOYSA-N 322.411 5.367 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC(F)(F)[C@H]4CCCC[C@@]43C)[C@H]1CCC2=O 254395044 FZODUPVRMSULRC-QHNADIDASA-N 310.428 5.234 0 50 DKAA CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 442392 HTBQZWDIMYBGAN-OAHLLOKOSA-N 308.208 5.126 0 50 DKAA Clc1ccc(OCCSc2nc3ccccc3s2)cc1 2125295 XTJLTIQGVOXXSC-UHFFFAOYSA-N 321.854 5.121 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 2165494 HWNBYUPCQUUOSO-UHFFFAOYSA-N 322.330 5.275 0 50 DKAA Oc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1 15776326 UKFYOCXWECHPAK-UHFFFAOYSA-N 315.199 6.033 0 50 DKAA CCCC[C@@H](CC)CNC(=S)Nc1ccc([C@H](C)CC)cc1 17055523 FIOAXBIYPWJSIS-HZPDHXFCSA-N 320.546 5.703 0 50 DKAA CO[C@@]1(C)C[C@@]2(C)C=C(Cc3ccccc3)[C@@H]1C=C2CC(C)C 43763902 ACWLDJOHMGJACE-BDTNDASRSA-N 310.481 5.573 0 50 DKAA O=C(Nc1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 1096736 CYZVQWOFNUDCCO-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA Clc1cc(C(Cl)(Cl)Cl)nc2c(Cl)cccc12 2564346 SVZIGLFLUNAGHC-UHFFFAOYSA-N 315.414 5.368 0 50 DKAA CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1CCC2 5285145 JTOIPXLYBTUICG-UHFFFAOYSA-N 314.452 5.378 0 50 DKAA Cc1cc(OC(=O)Nc2ccc(F)cc2)c(C(C)C)cc1Cl 399802 CBLHGYVUGJDXOV-UHFFFAOYSA-N 321.779 5.522 0 50 DKAA CC(C)=CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 403708 TWEYRHQQJRXOND-UHFFFAOYSA-N 320.388 5.113 0 50 DKAA biogenic Cc1ccc(SC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2147358 KZPRRZVAFPNILD-UHFFFAOYSA-N 311.328 5.338 0 50 DKAA c1ccc(N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 4712876 DDHWPUWVZRZAHQ-OAHLLOKOSA-N 310.447 5.165 0 50 DKAA CCc1cccc(C)c1NC(=O)/C=C/c1ccc(C(C)C)cc1 1158554 SWJZGORLQJYJPF-SDNWHVSQSA-N 307.437 5.333 0 50 DKAA C[C@@H]1C[C@@H](C)CN(CCCCOc2ccc(C(C)(C)C)cc2)C1 2822799 RUMXHKBATICUCB-QZTJIDSGSA-N 317.517 5.121 0 50 DKAA Clc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1Cl 22023240 GQHGYGPZRJIVLG-QGZVFWFLSA-N 321.251 5.116 0 50 DKAA C/C=C(\C)C(=O)c1ccccc1-c1ccccc1C(=O)/C(C)=C/C 43763762 DRMQAXYLTYIKGP-IAGONARPSA-N 318.416 5.651 0 50 DKAA CCOP(=O)(OCC)[C@H](Nc1ccccc1)c1ccccc1 2146799 IKTPAIHRGPPIDW-KRWDZBQOSA-N 319.341 5.063 0 50 DKAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2Cl)cc1 36620562 UIYAJAPSZRRBNC-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)[C@@]12CC[C@H]3C[C@H](CC1)[C@H]2C3 107043491 BHVLOWZDDOFWOE-ORMQQPANSA-N 324.251 5.148 0 50 DKAA CC(C)(C)[C@H](NCc1ccc2ncccc2c1)c1cccs1 170083191 XYABGEJJFMYHMW-GOSISDBHSA-N 310.466 5.173 0 50 DKAA CCc1ccccc1Nc1nc(-c2sc(C)nc2C)cs1 190370 JQYOLKVNJXHLBX-UHFFFAOYSA-N 315.467 5.189 0 50 DKAA O=C(Nc1cccc2ccccc12)Oc1ccc2ccccc2c1 398818 KAABRYXUVNCMDW-UHFFFAOYSA-N 313.356 5.604 0 50 DKAA CC(C)(C)OC(=O)n1ccc2cc(Cl)c(C(F)(F)F)cc21 40448705 AJNOEIVXKKDODB-UHFFFAOYSA-N 319.710 5.097 0 50 DKAA in-vitro CC1=C(C)[C@@]2(C)[C@H](C)C(=O)[C@@]1(C)[C@@H]1c3cccc4cccc(c34)[C@H]12 253599116 MFYWBMCAVXRNIN-RJXGBPHDSA-N 316.444 5.602 0 50 DKAA Cn1cc(-c2ccc3ccccc3n2)c(=S)c2ccccc21 173022 BCDNFAPAONBEJB-UHFFFAOYSA-N 302.402 5.123 0 50 DKAA O=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl 395134 RADBTPIJYWRVIP-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253604780 CEBZORSAHLSRQW-KXOUKXDCSA-N 304.518 5.416 0 50 DKAA O=C(c1ccccc1)N(c1ccccc1)c1ccc(Cl)cc1 294985 DJQASIMTBICSDW-UHFFFAOYSA-N 307.780 5.319 0 50 DKAA CC[C@@](C)(COC(=O)[C@](C)(CC)c1ccccc1)c1ccccc1 3136324 AWNYYUIEAJXGDL-FCHUYYIVSA-N 324.464 5.265 0 50 DKAA COCC(c1ccc2ccccc2c1)c1ccc2ccccc2c1 3136788 GVXGCHSMWODUTG-UHFFFAOYSA-N 312.412 5.771 0 50 DKAA CCCCN(CCCC)C(=S)SCc1cccs1 4950747 WFZRHNSOUHYJEI-UHFFFAOYSA-N 301.546 5.168 0 50 DKAA C[C@@H]1CC[C@@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325863450 KKAWPTKTBLGOPH-HUUCEWRRSA-N 315.844 5.980 0 50 DKAA Cc1ccc(CN2CCC3(CC[C@H]4CCCC[C@@H]4C3)CC2)cc1 2172291 WXYBOYFWGLNFBA-NHCUHLMSSA-N 311.513 5.568 0 50 DKAA C[C@H](NCC[C@H](c1ccc(F)cc1)c1ccco1)c1ccccc1 4897937 YXRJODAVDZLYFK-OXJNMPFZSA-N 323.411 5.292 0 50 DKAA C(=C(/Cc1ccccc1)Sc1ccccc1)\c1ccccc1 15771570 QBKRTRHXUIKMDC-PGMHBOJBSA-N 302.442 6.063 0 50 DKAA Cc1cc(C)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 431971 VZQAUCZBDPFLOU-UHFFFAOYSA-N 308.208 5.171 0 50 DKAA Cc1cc(C)c(C(=O)Nc2c(Cl)cccc2Cl)c(C)c1 438884 AAOIYGIHPJHPDW-UHFFFAOYSA-N 308.208 5.171 0 50 DKAA C[C@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12 253591760 UCDRWGDSOBDMDD-BDHVOXNPSA-N 314.432 5.171 0 50 DKAA C[C@H](c1ccccc1)c1ccc(Oc2nncc3ccoc23)cc1 1875256863 HHKUEPJJGPCHLA-CQSZACIVSA-N 316.360 5.167 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1cc(Cl)ccc1Cl 398538 UWTWVONRJVSGPN-UHFFFAOYSA-N 323.223 5.508 0 50 DKAA CC(C)c1ccc([C@@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20550248 BFWYXEDGRDUGHD-OAHLLOKOSA-N 322.452 5.181 0 50 DKAA Oc1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 308765 SCMSXDFSYNFQGD-UHFFFAOYSA-N 324.430 5.239 0 50 DKAA CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1 514250944 GIXAVGROVIRVPE-WGSAOQKQSA-N 324.483 7.347 0 50 DKAA Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)Nc1ccccc1 445216 PAXZKMXGCTYQRZ-OAHLLOKOSA-N 308.425 5.319 0 50 DKAA Cc1ccc2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)O)c2c1 1009204 AVOIZRYKJIMNGR-UHFFFAOYSA-N 319.404 5.107 0 50 DKAA COc1c(C(C)(C)C)cc(-c2cscn2)cc1C(C)(C)C 1520149 SRSLRTCRLDCNOR-UHFFFAOYSA-N 303.471 5.414 0 50 DKAA S=c1[nH]nc(-c2csc3c2CCCC3)n1C1CCCCC1 2731796 RXVCQOXYUNFUDX-UHFFFAOYSA-N 319.499 5.053 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 2745404 PIVLBLBSJHOJBE-LBPRGKRZSA-N 302.805 5.498 0 50 DKAA CC(C)C(C)(C)[C@@H](CSC(=N)N)C(C)(C)CC(C)(C)C 4582880 UZFCHOXONPQMQU-ZDUSSCGKSA-N 300.556 5.374 0 50 DKAA O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO 4655386 NNDIXBJHNLFJJP-DTLRTWKJSA-N 320.473 5.189 0 50 DKAA endogenous,in-man CCCc1ccc([C@@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20573061 CFQVMHOYZYAUTN-OAHLLOKOSA-N 322.452 5.011 0 50 DKAA O=C(Nc1ccc(Cl)cc1)c1cccc2c1-c1ccccc1C2 408705 AKJAJNIABFDOBE-UHFFFAOYSA-N 319.791 5.164 0 50 DKAA O=C(Nc1cc(F)cc(F)c1)c1sc2ccccc2c1Cl 4487704 FESOEEYEOFTXQX-UHFFFAOYSA-N 323.751 5.085 0 50 DKAA O=C1C[C@H](c2cc(Cl)ccc2Cl)Sc2ccccc2N1 12336393 JQVCRDQHPXBUGK-CQSZACIVSA-N 324.232 5.169 0 50 DKAA CCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12 188659 RDAVMTSRFXQOEB-UHFFFAOYSA-N 300.814 5.062 0 50 DKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)s1 20605779 JGFYGVWAZVFIIO-UHFFFAOYSA-N 324.327 5.156 0 50 DKAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2cccc(Cl)c2C)c1 100315544 QCVNZHMQNALWMO-OAQYLSRUSA-N 323.760 5.579 0 50 DKAA O=C(CCC1CCCCC1)Nc1ccc(Cl)cc1Cl 311585 UMNDLXIPBZLAKZ-UHFFFAOYSA-N 300.229 5.292 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@H]1CCCCCCCC(=O)OC 230645407 WSVAMWHCPDAWFM-WTGUMLROSA-N 322.533 6.133 0 50 DKAA COc1ccc2cc(-c3cc(O)c(CC=C(C)C)c(O)c3)oc2c1 238775404 JCWAZFVQFSNZQI-UHFFFAOYSA-N 324.376 5.028 0 50 DKAA biogenic,in-vitro CCCCCn1cc(C(=O)Nc2ccccc2)c2ccccc21 299817306 SPUQBSMPSCYQLS-UHFFFAOYSA-N 306.409 5.084 0 50 DKAA in-vitro C[C@H]1CCCCN1c1cc(-c2cccs2)nc2ccccc12 4541749 GSBDWEGBSMNNMF-AWEZNQCLSA-N 308.450 5.342 0 50 DKAA Clc1ccc(Oc2ccc(NC[C@H]3C[C@@H]4C[C@@H]4C3)cc2)cc1 2325863344 FNHMCSWYRJTANK-QDMKHBRRSA-N 313.828 5.590 0 50 DKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 452205 AJHFUEMCAHODAL-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA O=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 2584086 JSKTXJPVXSIUIE-UHFFFAOYSA-N 324.383 5.019 0 50 DKAA c1ccc(C(SCCc2ccccn2)c2ccccc2)cc1 3200712 XPTXOIOMDRBYSC-UHFFFAOYSA-N 305.446 5.147 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)c1c(F)cccc1Cl 3553526 DOKMFQQVONUCEJ-LLVKDONJSA-N 305.780 5.245 0 50 DKAA Clc1ccccc1-c1nc(CSc2ccccn2)cs1 6715708 YGRJLIATQMDUHD-UHFFFAOYSA-N 318.854 5.151 0 50 DKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C 33838542 XEIOPEQGDSYOIH-MURFETPASA-N 322.533 6.752 0 50 DKAA c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1 1541473 FRZHWQQBYDFNTH-UHFFFAOYSA-N 307.396 6.083 0 50 DKAA in-vitro Cc1ccc(OCCCCCOc2ccc(C)c(C)c2)cc1C 2880458 AJVIDKCKHRAWBQ-UHFFFAOYSA-N 312.453 5.548 0 50 DKAA CCn1c2ccccc2c2cc(CNc3ccccc3F)ccc21 4007900 OSACXYGBUAYNNZ-UHFFFAOYSA-N 318.395 5.566 0 50 DKAA Cn1c(-c2ccccc2)c(C(=O)c2ccccc2)c2ccccc21 35823949 QZJDCNMYGQGWNP-UHFFFAOYSA-N 311.384 5.076 0 50 DKAA CCC[C@@H](C)N(C)C(=O)Nc1c(CC)ccc(Cl)c1CC 170620666 NNUMONMZDONLRR-GFCCVEGCSA-N 310.869 5.117 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346618 WGHVRNVVQRMWRJ-IVECGHKRSA-N 318.501 5.351 0 50 DKAA Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)c(C)c1 398115 HMEDOLAMPFMOOV-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C 398138 HLROVXYACFXAFG-UHFFFAOYSA-N 310.441 5.886 0 50 DKAA Cc1cc2nc(SCc3ccccc3Cl)[nH]c2cc1C 448209 OWLIGYCZVOYEKT-UHFFFAOYSA-N 302.830 5.125 0 50 DKAA CC[C@@H](C)N(C(=O)c1ccc(-c2ccccc2)cc1)[C@H](C)CC 2774292 CQISCKNZIWUPIB-IAGOWNOFSA-N 309.453 5.393 0 50 DKAA CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O 3861567 ULQISTXYYBZJSJ-QGZVFWFLSA-N 300.483 5.303 0 50 DKAA biogenic,in-vitro Clc1cccc(Cl)c1CN1CCCC[C@@H]1c1cccnc1 22023292 BQXLVDZMZSGAKX-QGZVFWFLSA-N 321.251 5.116 0 50 DKAA C[Si](C)(C)C[C@@H](OC(=O)Nc1ccccc1)c1ccccc1 169820069 PCZNEQMYGIVNFB-QGZVFWFLSA-N 313.473 5.315 0 50 DKAA C[Si](C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 195791576 GCYRLUSIWVFXEZ-UHFFFAOYSA-N 302.493 5.566 0 50 DKAA in-vitro Cc1cc(C)c2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1 188890 NWDWSOUXUWDTBQ-UHFFFAOYSA-N 322.408 5.096 0 50 DKAA O=Cc1c(OCc2cccc3ccccc23)ccc2ccccc12 1136860 AHOLVTKVUYFTMB-UHFFFAOYSA-N 312.368 5.385 0 50 DKAA O=C(CCNc1ccc(Cl)cc1)c1ccc2ccccc2c1 2519788 WKMFJYNGTNSVRE-UHFFFAOYSA-N 309.796 5.178 0 50 DKAA CCCCCC[C@H](O)CCCCCCCCCCC(=O)O 3861566 ULQISTXYYBZJSJ-KRWDZBQOSA-N 300.483 5.303 0 50 DKAA biogenic,in-vitro COC(=O)c1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1 97757291 ANAASNHVOPTNKF-UHFFFAOYSA-N 315.583 5.100 0 50 DKAA CCCCCOc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 245189213 AYWFHDWHQHJJTK-QAQDUYKDSA-N 318.457 5.377 0 50 DKAA COc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 122375 BFJANXYCHXOSFC-UHFFFAOYSA-N 311.425 5.194 0 50 DKAA CCCCC/C=C\C[C@H](C)/C=C/C=C\C/C=C\CCCC(C)=O 64858219 UJKAYDPQMOHHMX-DMIFGWGFSA-N 316.529 6.967 0 50 DKAA in-vitro Fc1cncc2ccc(NCc3ccc(Cl)cc3Cl)cc12 1875349760 LPVMFFVZTKIGGC-UHFFFAOYSA-N 321.182 5.293 0 50 DKAA FC(F)(F)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1 442842 MUQPUOBOTRIGBN-UHFFFAOYSA-N 324.689 5.076 0 50 DKAA CCCCc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 2979177 CTISFLUOTKAHKL-UHFFFAOYSA-N 322.235 5.588 0 50 DKAA CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4521083 RSWGJHLUYNHPMX-RAUXBKROSA-N 302.458 5.206 0 50 DKAA biogenic,in-vitro Oc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1 15974403 MRRGIZRPKUQDAC-UHFFFAOYSA-N 318.401 5.099 0 50 DKAA aggregator CC(C)(C)[Si](C)(C)Sc1ccc(Br)cc1 170157519 ZVSDFKXSTADQGI-UHFFFAOYSA-N 303.341 5.546 0 50 DKAA CC(C)c1ccc(-c2csc(N3CC[C@@H](C)[C@@H](C)C3)n2)cc1 2325866359 IHUMEFHXAJROHF-CABCVRRESA-N 314.498 5.416 0 50 DKAA CCOc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 45129 GOSKWFCYJNGCLM-OVCLIPMQSA-N 323.436 5.035 0 50 DKAA O=C(Nc1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)o1 458600 YDPGCCKBVXZPKG-UHFFFAOYSA-N 321.763 5.492 0 50 DKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C(C)(C)C 4841578 OTEURCSQKUDSIO-UHFFFAOYSA-N 324.449 5.256 0 50 DKAA CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 6693044 PZVUZUUMFKKZAV-AWNIVKPZSA-N 313.828 5.289 0 50 DKAA Cc1ccc([C@@H](c2ccccc2C)C(Cl)(Cl)Cl)cc1 1712253 LTRYIHBIRUSTRU-HNNXBMFYSA-N 313.655 5.806 0 50 DKAA CC(C)SCCCCCOc1ccccc1Br 4950813 KBFIQKDKLKSAMY-UHFFFAOYSA-N 317.292 5.140 0 50 DKAA CC(C)(C)c1ccc(Nc2cccc3c2oc2ccccc23)cc1 514251370 BEFIQNFPVBYFLK-UHFFFAOYSA-N 315.416 6.627 0 50 DKAA CCCCCC[C@@H](C)[P@@](=O)(OCCCC)c1ccccc1 3136917 PKTTXDICFIZLNI-DYESRHJHSA-N 310.418 5.766 0 50 DKAA Cc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccc1 17053889 BBGXAOFASKVXDV-UHFFFAOYSA-N 316.404 5.234 0 50 DKAA Cc1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C)c1 434293 HQCHBPXDWXTYKH-ZDUSSCGKSA-N 319.857 5.076 0 50 DKAA Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1C 3081000 BAKIBALUVMDBCR-UHFFFAOYSA-N 315.416 5.074 0 50 DKAA CCCCOc1ccc(CN2CCC[C@@H]3CCCC[C@@H]32)cc1 4989113 KDUKYMOEZIVCGG-ICSRJNTNSA-N 301.474 5.020 0 50 DKAA CCCCn1c(Cc2cccc3ccccc23)nc2ccccc21 13810260 YSPMSVGOHFRMJJ-UHFFFAOYSA-N 314.432 5.580 0 50 DKAA C[C@@H](CCc1ccco1)n1cnc(-c2ccccc2)c1C1CC1 65531629 MKLVNJGQFLQXAW-HNNXBMFYSA-N 306.409 5.214 0 50 DKAA CC(C)CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1 149983 SEGBSAKPBQBQAE-UHFFFAOYSA-N 317.260 5.139 0 50 DKAA Cc1cc(OC(=O)Nc2c(C)cccc2C)cc(C)c1Cl 400250 LYWPLORTOSLYNA-UHFFFAOYSA-N 303.789 5.185 0 50 DKAA CCc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1Cl 472257 AKVSMCJVZODNMC-UHFFFAOYSA-N 301.695 5.109 0 50 DKAA COc1ccc2c(c1)C(=O)CC[C@H]2c1ccc(Cl)c(Cl)c1 860120 VSQDROARQOEEBE-LBPRGKRZSA-N 321.203 5.110 0 50 DKAA CCC[C@](C)(CC)C(=O)Nc1nc(C2CCCCC2)c(C)s1 1875357622 OIFYPSBTCCURFH-SFHVURJKSA-N 322.518 5.654 0 50 DKAA O=C(Nc1ccc(F)cc1)N(C1CCCCC1)C1CCCCC1 399812 ZYUIWGVEFWJLBL-UHFFFAOYSA-N 318.436 5.325 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1Cl 397018 XUXKLFHIIOVBKE-UHFFFAOYSA-N 323.223 5.508 0 50 DKAA Cc1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1 379875 ITASSDHNWSPUET-UHFFFAOYSA-N 319.857 5.078 0 50 DKAA COc1ccc(-c2cc(O)cc(-c3ccc(Cl)cc3)c2)cc1 4088965 LLSNUXLZIKPDGL-UHFFFAOYSA-N 310.780 5.388 0 50 DKAA FC(F)(F)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 39255818 UDLKVLXSHAGGEQ-UHFFFAOYSA-N 322.289 5.449 0 50 DKAA O=C(NC1CCCCCC1)c1sc2ccccc2c1Cl 48794 ZYGMLVJWGZLHQG-UHFFFAOYSA-N 307.846 5.007 0 50 DKAA Cc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2ccccc12 458922 CUHAAGDAJWVWLG-UHFFFAOYSA-N 320.175 5.300 0 50 DKAA CCCOc1ccc(-c2nc3ccccc3s2)cc1OCC 4826557 PSKHSLALWJAHLG-UHFFFAOYSA-N 313.422 5.151 0 50 DKAA CC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 16946924 UYEIKSZVBNZBKK-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA in-vitro Cc1cc(C)c(NC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 398845 JSQYUCUEELBJJD-UHFFFAOYSA-N 302.805 5.218 0 50 DKAA O=C(OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 572013 XOKPNOSIGMMLST-UHFFFAOYSA-N 315.583 5.004 0 50 DKAA CCCCC[C@@H]1O[C@H]1CCCC/C=C\CCCCCCC(=O)O 27646997 FFYIZOYJCCKMDJ-WDSNSIQLSA-N 324.505 5.876 0 50 DKAA in-vitro CCCCC[C@]1(c2ccccc2)[C@@H](CCCC)[C@H]1c1ccccc1 248153681 CKDYYUOMMWXYBB-VXNXHJTFSA-N 320.520 7.109 0 50 DKAA CC(=O)O[C@H]1C[C@@H]2[C@@H]3CCC[C@]3(C)CC[C@H]2[C@@]2(C)CCCC[C@H]12 257345669 FSSDJELRFAUPNU-WZGFBNHNSA-N 318.501 5.351 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(F)(F)F 182045 LCNIOHIXJKYVFM-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA CCN(CC)Cc1cccc(CP(C(C)(C)C)C(C)(C)C)n1 43215014 MTBWGMDPQBSPGF-UHFFFAOYSA-N 322.477 5.502 0 50 DKAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 470323 AHQUTOFYZKKCLE-HNNXBMFYSA-N 313.466 5.238 0 50 DKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2 2208162 YRRDXVRXIOZCAG-UHFFFAOYSA-N 309.481 5.265 0 50 DKAA Clc1ccccc1NCc1cccc(OCc2ccccc2)c1 2894149 HTOROZBLLMWVAI-UHFFFAOYSA-N 323.823 5.531 0 50 DKAA CC[C@@H](C)P(=O)(O[C@H](C)CC(C)C)O[C@H](C)CC(C)C 3075437 GLJUDPKJNVSEFN-BZUAXINKSA-N 306.427 5.880 0 50 DKAA CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O 5752044 JSPUCPNQXKTYRO-LWILDLIXSA-N 314.469 5.439 0 50 DKAA biogenic,in-vitro CC(C)[C@@H]1CCC2=CC[C@@H](C)C(=O)[C@H]1[C@@H]2Sc1ccccc1 257357534 OQRVPPIECXMMFZ-QBMUGXQSSA-N 314.494 5.365 0 50 DKAA O=C(c1ccc(Cl)cc1)N(c1ccccc1)c1ccccc1 295046 YYDOBICTMMGPMQ-UHFFFAOYSA-N 307.780 5.319 0 50 DKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)C(C)C)c3C)nc2c1 452092 HTFGBHFQKWSYSY-UHFFFAOYSA-N 322.408 5.015 0 50 DKAA CCCCc1cc(=O)oc2cc(O[C@@H](C)c3ccccc3)ccc12 2994540 HAUKPJNERWIBNB-HNNXBMFYSA-N 322.404 5.276 0 50 DKAA Cc1ccc(C(=O)c2c(C)oc3c2cc(O)c2ccccc23)cc1 448486 GNHBGYZITVTDJH-UHFFFAOYSA-N 316.356 5.139 0 50 DKAA CC(C)n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21 2320494 DDMHEROSCLGYBF-UHFFFAOYSA-N 321.508 6.970 0 50 DKAA CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 3982574 JEKNPVYFNMZRJG-STHMYGMFSA-N 320.473 5.188 0 50 DKAA endogenous,in-man CC(C)(C)c1cc(-c2ccccc2)c(N)c(-c2ccccc2)c1 3107436 QDADOVYTWGTHOZ-UHFFFAOYSA-N 301.433 5.900 0 50 DKAA CCN(CC)CCCCCCOc1cc(C)c(Cl)c(C)c1 2901127 HTTRWXTVXYZGQS-UHFFFAOYSA-N 311.897 5.238 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 123315 GTFRBVBUXHBGMF-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 374466 OVMLOIVIBBJBOQ-GFCCVEGCSA-N 319.351 5.054 0 50 DKAA CSc1cc(C)c(OC(=O)Nc2cc(C)ccc2C)c(C)c1 399302 CWQATKTXKBMWPV-UHFFFAOYSA-N 315.438 5.253 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(C)cc1C 2894071 YFUCZVNHHYRABF-UHFFFAOYSA-N 317.432 5.591 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 253612375 LQNDSPNITHMELD-COXXTLHVSA-N 316.485 5.271 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 259191 BGBLLMJGERQPTH-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA Cc1c2cccc1CSCc1cccc(c1C)CSC2 393101 HXGDWXXHDVJOPI-UHFFFAOYSA-N 300.492 5.484 0 50 DKAA O=C(C[C@@H](Nc1ccc(F)cc1)c1ccccc1)c1ccccc1 608709 BRZKBLZFCBNRTQ-HXUWFJFHSA-N 319.379 5.252 0 50 DKAA Cc1n[nH]c(C)c1CCCCCOc1ccccc1C(C)(C)C 2880625 PBTLWOJNUQYOSN-UHFFFAOYSA-N 314.473 5.116 0 50 DKAA Cc1c(C(=O)c2ccccc2)oc2c(Cl)cc(Cl)cc12 3134585 FRHNEIRNXYDOPL-UHFFFAOYSA-N 305.160 5.279 0 50 DKAA CC(C)C(C)(C)[C@H](CSC(=N)N)C(C)(C)CC(C)(C)C 4582881 UZFCHOXONPQMQU-CYBMUJFWSA-N 300.556 5.374 0 50 DKAA Cc1ccccc1Nc1nnc(-c2ccccc2)c2ccccc12 1253995 RGQBTUTXCYXHBS-UHFFFAOYSA-N 311.388 5.349 0 50 DKAA CCCCc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 2929487 NQTYPFGDXHIBQF-UHFFFAOYSA-N 301.817 5.243 0 50 DKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(Cl)c1 5065157 AVODMMZOBRTDDO-UHFFFAOYSA-N 321.823 5.024 0 50 DKAA CCCCCCN(CCCCCC)C(=O)[C@@H](CC)CCCC 5462024 MXTKEKIWJNKZOH-IBGZPJMESA-N 311.554 6.192 0 50 DKAA c1csc(-c2cc3sc(-c4cccs4)cc3s2)c1 30678512 FDQXVHKNZBLBFY-UHFFFAOYSA-N 304.486 6.420 0 50 DKAA in-vitro COc1cncc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C 169794178 YIDOPMFGWASYLK-UHFFFAOYSA-N 304.510 5.069 0 50 DKAA in-vitro Clc1ccc(-c2cn3c(n2)sc2ccccc23)cc1Cl 192234 KDSFLBIFFQIOAP-UHFFFAOYSA-N 319.216 5.523 0 50 DKAA biogenic CC(C)(C)c1cc(C(=O)c2ccccc2)cc(C(C)(C)C)c1O 2272756 IVJWTXOJMVZAEA-UHFFFAOYSA-N 310.437 5.218 0 50 DKAA O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccco1)c1ccccc1 4701657 JPCSXCFEKIFNFJ-QGOAFFKASA-N 323.779 5.112 0 50 DKAA Cc1ccc(NC(=O)N2CCCCC[C@H]2c2cccs2)cc1 15867014 BKAHJFSOVMGMRN-INIZCTEOSA-N 314.454 5.206 0 50 DKAA O=C(/C=C\c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 22109016 KXWBHIFNFBQOPA-RAXLEYEMSA-N 313.356 5.238 0 50 DKAA Clc1cccc(Cl)c1CSc1nc2ccccc2o1 122494 IBLVWXSMTBQYIE-UHFFFAOYSA-N 310.205 5.427 0 50 DKAA O=C(Nc1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1 399804 VGKPHBKMSBZUFM-UHFFFAOYSA-N 320.367 5.064 0 50 DKAA CCC1(CC)O[C@@H](c2ccccc2Cl)Nc2ccccc21 6659350 INSRYFIQOMEUGV-KRWDZBQOSA-N 301.817 5.496 0 50 DKAA CC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 13328950 MFJSCUUARFIWAK-HNNXBMFYSA-N 323.223 5.266 0 50 DKAA CC[C@H](NC(=O)Nc1ccc(C)cc1C)c1ccc(Cl)cc1 13330198 QYTWERNJXPOEMG-INIZCTEOSA-N 316.832 5.230 0 50 DKAA CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)C(=O)CCC 32181388 ZXHLGQVRYKTEHM-OALUTQOASA-N 311.554 6.048 0 50 DKAA CCc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 392855 IXJKRUZGUMHWOX-UHFFFAOYSA-N 309.196 5.200 0 50 DKAA CC(C)P(CCNCCP(C(C)C)C(C)C)C(C)C 34742501 FTVIGQGOGIHMBS-UHFFFAOYSA-N 305.427 5.173 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 383556 LYFOFXYRKRLZOS-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA COc1cccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1 398225 HILCXZPPPUTHQM-UHFFFAOYSA-N 311.425 5.194 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1 398592 RJANYEUPZFPQEC-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA O=C(Nc1ccccc1)Nc1cccc(Nc2ccccc2)c1 2763598 QPBMBSSNHJXFIL-UHFFFAOYSA-N 303.365 5.074 0 50 DKAA C[C@H](NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1ccccc1 4477786 YXRJODAVDZLYFK-JXFKEZNVSA-N 323.411 5.292 0 50 DKAA CCOC1=C[C@@H]2CCC3=C(CCc4c(OC)cccc43)[C@]2(C)CC1 4532405 WRJDELMYXCHDEW-OYHNWAKOSA-N 324.464 5.526 0 50 DKAA Cc1ccc(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 5416030 SECFMLGZPOEANL-KBAYOESNSA-N 320.498 5.091 0 50 DKAA CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O 12504416 YZXBAPSDXZZRGB-CGRWFSSPSA-N 304.474 6.217 0 50 DKAA biogenic,in-vivo Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1 458282 WKKKMCANVOJPTB-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA COc1ccc([C@@H](C)c2ccccc2)cc1[C@H](C)c1ccccc1 1635524 LSILZVKNUDAPDE-ZWKOTPCHSA-N 316.444 5.999 0 50 DKAA COc1ccc2ccccc2c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100416840 HFNVHNDGZUOYSE-VGSWGCGISA-N 323.480 5.249 0 50 DKAA Fc1ccc(Nc2nc(-c3ccc(F)c(Cl)c3)cs2)cc1 2325824310 XVWDRHGGWDAYDW-UHFFFAOYSA-N 322.767 5.485 0 50 DKAA CC(C)N(C(C)C)P(OC(C)(C)C)N(C(C)C)C(C)C 396179 PSFUFSJCFKUIIG-UHFFFAOYSA-N 304.459 5.266 0 50 DKAA Cc1ccc(C(C)C)c(OCCCn2c(C)nc3ccccc32)c1 2866527 BXRYQZFQWFKXBD-UHFFFAOYSA-N 322.452 5.246 0 50 DKAA CC(C)(C)c1ccc(OCCCCCCN2CCCCC2)cc1 2885596 CNBLGBIDHZFDOU-UHFFFAOYSA-N 317.517 5.409 0 50 DKAA C[C@@H](c1ccccc1)n1c(/C=C/c2ccco2)nc2ccccc21 4136440 YFAQKOURSUQTBP-VUSFMPOISA-N 314.388 5.409 0 50 DKAA c1ccc(C2(c3ccccc3)N=NC3=C2CCCCCC3)cc1 4764979 FJWOHVDECYKNRI-UHFFFAOYSA-N 302.421 6.004 0 50 DKAA CCCCc1nc2ccccc2n1Cc1cccc2ccccc12 15821872 NQTAFJHCHUVWOB-UHFFFAOYSA-N 314.432 5.580 0 50 DKAA CC(C)c1cccc(C(C)C)c1OC(=O)N(O)c1ccccc1 22015132 XQVNGVNAYPMOCS-UHFFFAOYSA-N 313.397 5.328 0 50 DKAA Cc1ccc2oc(-c3ccc(Cl)c(Cl)c3)cc(=O)c2c1 148142 LJDMYSWAXPXAPK-UHFFFAOYSA-N 305.160 5.075 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1 287679 MYKAABVBHNHLQD-CYBMUJFWSA-N 307.393 5.507 0 50 DKAA O=Cc1ccc(OCc2c(Cl)cccc2Cl)c(Cl)c1 615717 MSHDBPMBQUNLTL-UHFFFAOYSA-N 315.583 5.038 0 50 DKAA Cc1cc(C(C)(C)C)ccc1OCCCCN1CCC(C)CC1 3001053 KFSXEQKSARDSAH-UHFFFAOYSA-N 317.517 5.183 0 50 DKAA Cc1ccc(C)c2c(C=O)c(C34CC5CC(CC(C5)C3)C4)[nH]c12 4237911 KLWSTCKRZDSGCB-UHFFFAOYSA-N 307.437 5.065 0 50 DKAA CC(C)Sc1ccccc1Nc1nc(Cl)ncc1Cl 299754586 XBNWAVDIFJHCOK-UHFFFAOYSA-N 314.241 5.028 0 50 DKAA Cc1ccc(SC(=O)Nc2c(Cl)cccc2Cl)cc1 396897 LHYUHAMJVFNWOH-UHFFFAOYSA-N 312.221 5.626 0 50 DKAA COc1ccc(Cl)cc1NC(=O)Oc1ccccc1C(C)C 399730 ZCOZUWCSULMBRJ-UHFFFAOYSA-N 319.788 5.083 0 50 DKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2ccccc2c1 5064802 WHWLLKBVTXXWIG-UHFFFAOYSA-N 319.448 5.385 0 50 DKAA CCC1(CC)c2ccccc2-c2ccc(Br)cc21 49588244 HJXPGCTYMKCLTR-UHFFFAOYSA-N 301.227 5.536 0 50 DKAA in-vitro CC1=CC(C)(C)N(C(=O)Nc2ccc(F)cc2)c2ccccc21 469999 SRCFEOIUVBZQHY-UHFFFAOYSA-N 310.372 5.060 0 50 DKAA FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)cs2)c1 2898691 MOQPHOFGZQCQRL-UHFFFAOYSA-N 320.339 5.573 0 50 DKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 3843922 QYIIHQRWAVLSPL-OROIIQQLSA-N 320.517 5.408 0 50 DKAA Cc1ccsc1[C@@H]1C[C@@H]1c1nc([C@@H]2CCC(C)(C)C2)no1 2325899619 OGFSUCXFQVSJSP-UPJWGTAASA-N 302.443 5.004 0 50 DKAA O=C(CCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 46246 YSMMAJQLQSOHGX-UHFFFAOYSA-N 317.388 5.050 0 50 DKAA Cc1cc(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 145105 ABMFKFKMNVKSRM-UHFFFAOYSA-N 308.208 5.171 0 50 DKAA O=C1c2cccc3cccc(c23)N1c1ccc(-c2ccccc2)cc1 1229590 LBEUOFYUAJUPQX-UHFFFAOYSA-N 321.379 5.799 0 50 DKAA CCCc1ccc(CCCCCCc2ccc(CCC)cc2)cc1 3132815 IZEFJEIKGHKSIR-UHFFFAOYSA-N 322.536 6.937 0 50 DKAA Cc1coc2cc3oc(=O)c(-c4ccc(Cl)cc4)cc3cc12 4540416 GYKVPULYEAKDAA-UHFFFAOYSA-N 310.736 5.168 0 50 DKAA C=CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 5495155 XPCBVOBCTZQHQN-UHFFFAOYSA-N 308.444 6.189 0 50 DKAA c1cc(-c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)ccn1 34577881 RERPRBPQDPHWCZ-UHFFFAOYSA-N 308.384 5.478 0 50 DKAA Clc1cccc2c1[C@H]1c3ccccc3[C@H]2c2c(Cl)cccc21 101016903 SMGNYOQMEWMUQN-HDICACEKSA-N 323.222 5.981 0 50 DKAA CC[C@H](C)[P@](=O)(O[C@@H](C)CC(C)C)O[C@H](C)CC(C)C 254309407 GLJUDPKJNVSEFN-QOIOWGMHSA-N 306.427 5.880 0 50 DKAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC4(CC[C@@]3(C)[C@@H]1CC2)OCCO4 257346123 RMMFWQIZXVCEAG-VTYCOLDWSA-N 318.501 5.162 0 50 DKAA O=C(CCC1CCCC1)Nc1ccc2c(c1)oc1ccccc12 4851977 GRIYVWKPUMQBGH-UHFFFAOYSA-N 307.393 5.495 0 50 DKAA CC(C)(C)c1cc(-c2ccccc2F)cc(C(C)(C)C)[s+]1 5284241 NCODSYVOEQFDOQ-UHFFFAOYSA-N 303.466 6.430 0 50 DKAA Cc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 1165786 XTCDAFDLXUGDRR-UHFFFAOYSA-N 310.400 5.719 0 50 DKAA CN1c2ccccc2-c2ccccc2[C@]12C=Cc1ccccc1O2 2024249 YWHBJNSUVBVIOJ-JOCHJYFZSA-N 311.384 5.062 0 50 DKAA CC(C)Oc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 444030 CAHZFTGDPJRNKA-UHFFFAOYSA-N 324.207 5.033 0 50 DKAA CCCCn1c(/C=C/c2ccccc2OC)nc2ccccc21 4873277 KDRURTRFLOYDOV-BUHFOSPRSA-N 306.409 5.015 0 50 DKAA CCCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 1864650 YBOXSQINBYWHEO-UHFFFAOYSA-N 318.804 5.163 0 50 DKAA CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 253500125 XENJGIABFDWSKQ-NWDASVTGSA-N 318.545 5.950 0 50 DKAA biogenic CC[C@@H](C)c1ccccc1NC(=O)c1cc(Cl)ccc1OC 318473 LJCDDXWYDQMZLX-GFCCVEGCSA-N 317.816 5.114 0 50 DKAA CCCC[C@H](CC)C(=O)Nc1ccc(Nc2ccccc2)cc1 2750479 JQDKAJXLSPUJLB-INIZCTEOSA-N 310.441 5.585 0 50 DKAA CCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCC(=O)O 33820499 SKIQVURLERJJCK-RDCCVJQZSA-N 322.489 5.412 0 50 DKAA in-vitro CC[C@@H](C)c1ccccc1NC(=O)c1csc2c1CCCC2 355786 UYTYLLCESRCMJX-CYBMUJFWSA-N 313.466 5.393 0 50 DKAA CCCCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1CC 2813389 PQPWVTRBROPTFT-UHFFFAOYSA-N 322.404 5.201 0 50 DKAA CC(C)(C)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 4810215 YCBYMEVJSDNCQB-UHFFFAOYSA-N 317.816 5.507 0 50 DKAA C1C2CC3CC1CC(PC14CC5CC(CC(C5)C1)C4)(C2)C3 71769493 RRRZOLBZYZWQBZ-UHFFFAOYSA-N 302.442 5.603 0 50 DKAA CC(C)(C)[Si](C)(C)n1ccc2cc(Br)ccc21 170170604 WBOWSDFSONZNEE-UHFFFAOYSA-N 310.311 5.257 0 50 DKAA CSc1ccc(NC(=O)Nc2cc(C(C)C)ccc2C)cc1 399749 RFAMQQQKJDANAH-UHFFFAOYSA-N 314.454 5.484 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccccc1 1052703 QBAACUCNCZDUJP-LEWJYISDSA-N 313.400 5.096 0 50 DKAA c1ccc(CNc2cccc(-c3nc4ccccc4s3)c2)cc1 2951005 HQATVFWXTGKQBB-UHFFFAOYSA-N 316.429 5.575 0 50 DKAA FC(F)(F)c1cccc(Cc2cccc(C(F)(F)F)c2)c1 137960 GXGZHSTYPHZGGN-UHFFFAOYSA-N 304.233 5.315 0 50 DKAA Fc1ccccc1COc1ccc(CNc2ccccc2)cc1 617457 OKIQCBQKAKTKKL-UHFFFAOYSA-N 307.368 5.017 0 50 DKAA O=C(OCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 620866 UVBBPVAGRWJFNR-UHFFFAOYSA-N 315.583 5.004 0 50 DKAA c1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@@H]3O[C@H](c4ccccc43)[C@@H]12 253588421 BXHAFHPICZYVDS-GHNNLAFXSA-N 322.407 5.336 0 50 DKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257345834 KKENXXHGYQAODG-VOQONAIPSA-N 316.529 5.870 0 50 DKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@@H](c3ccc(F)c(F)c3)CC2)CC1 1857777579 FSWZOZXLWVWJAH-VHKIVQRHSA-N 320.467 6.845 0 50 DKAA COc1ccc(-c2csc([C@H]3CCSC(C)(C)C3)n2)cc1 328161 DCBYAZMQZFHAPO-ZDUSSCGKSA-N 319.495 5.208 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 371052 BTIDQCYGKOIUBV-LBPRGKRZSA-N 302.805 5.498 0 50 DKAA CCc1ccc(-c2cc(C)cc(-c3ccc(CC)cc3)[s+]2)cc1 4566268 OSWIMBHSYCHNRR-UHFFFAOYSA-N 319.493 6.796 0 50 DKAA Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1F 54653 DRLCJZDKSNEDMC-UHFFFAOYSA-N 319.788 5.255 0 50 DKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1cc(Cl)ccc1Cl 396623 ZKFDJRAIQGNOEE-TVQRCGJNSA-N 302.201 5.121 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)OC1CCCCC1 398136 YRDVPHFOLUUJMP-UHFFFAOYSA-N 303.446 5.815 0 50 DKAA Cc1ccc(S[C@@H](CC(=O)c2ccccc2)c2ccco2)cc1 400106 FOWOEEFJJGTHLX-FQEVSTJZSA-N 322.429 5.694 0 50 DKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(F)cc3)sc2c1 433138 IALRXIPKQJCXIJ-UHFFFAOYSA-N 319.788 5.255 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]1c1ccccc1 1052704 QBAACUCNCZDUJP-RTWAWAEBSA-N 313.400 5.096 0 50 DKAA CCCCCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 2745687 SSTAPZPMMXWHCD-UHFFFAOYSA-N 324.449 5.482 0 50 DKAA C[C@]12CCC[C@@H]1[C@@H]1[C@@H](CC2)[C@]2(C)CCC(=O)C[C@@H]2CC1(F)F 5276540 SOFSLLOPABHKHQ-NOCPITAOSA-N 310.428 5.234 0 50 DKAA Cc1ccccc1NC(=O)N1CCCCC[C@H]1c1cccs1 15867018 MJGYFDFBYODSQU-INIZCTEOSA-N 314.454 5.206 0 50 DKAA Cc1cc(C)cc(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840380 ZRUWZGHSRITPGX-UHFFFAOYSA-N 313.466 5.665 0 50 DKAA Cc1ccc2nc(-c3cc(Cl)c(N)c(Cl)c3)sc2c1 266877 IMWJBXSEDMUZTN-UHFFFAOYSA-N 309.221 5.161 0 50 DKAA C/C=C/c1c(F)c(F)c(Oc2ccc(OC)cc2)c(F)c1F 471612 PXEQYWYMVHKPMD-ONEGZZNKSA-N 312.262 5.077 0 50 DKAA C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 2566547 IOEUDCDSWFHKNJ-UHFFFAOYSA-N 322.431 5.512 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 3124327 FEUGVECEIXCIPA-UHFFFAOYSA-N 322.330 5.473 0 50 DKAA Fc1cccc([C@@H]2CCN(CC3CC3)c3ccccc3S2)c1 14991419 CHBHXAZLERISDJ-SFHVURJKSA-N 313.441 5.279 0 50 DKAA CC(=O)O[C@H]1C[C@@H]2[C@@H]3CCC[C@]3(C)CC[C@H]2[C@]2(C)CCCC[C@H]12 257345668 FSSDJELRFAUPNU-WQNFENHCSA-N 318.501 5.351 0 50 DKAA c1ccc2c(CSCc3nc4ccccc4[nH]3)cccc2c1 468719 QYJWRVSBTQDZLZ-UHFFFAOYSA-N 304.418 5.150 0 50 DKAA Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1 4702025 MHORRHCMNRESSG-UHFFFAOYSA-N 321.420 5.008 0 50 DKAA CC(=O)N1c2c(C)cccc2-c2c(ssc2=S)C1(C)C 55090 GQHUOIXNQSBXJU-UHFFFAOYSA-N 321.492 5.116 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 137500 ZCTSODQNWHZOPH-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1C[C@H]2C[C@@H]3CC[C@@H]1[C@H]3C2 245325927 HVBYDMBXAJDYRN-IKOPJOCTSA-N 324.251 5.004 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)cc1 252320713 PFQCFTZKGNRILD-BZXFBTCASA-N 309.453 5.262 0 50 DKAA Cc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1C 461916 RWKORWYDHQWLES-UHFFFAOYSA-N 319.191 5.327 0 50 DKAA CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 474675 WKFJLCSDQDMRRR-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA C[C@@]12N=N[C@@](c3ccccc3)([C@@H]3C=C[C@H]31)[C@]2(C)Cc1ccccc1 253591762 UCDRWGDSOBDMDD-LMYCIYFBSA-N 314.432 5.171 0 50 DKAA C[C@]1(c2cccs2)CC(c2cccs2)=Nc2ccccc2N1 306130 MBCNBYULGGXJNL-GOSISDBHSA-N 324.474 5.661 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 1721175 HCAWPGARWVBULJ-IRXDYDNUSA-N 314.469 5.736 0 50 DKAA biogenic,in-vitro CC(C)(C)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 2878201 DVALPPJKIXDWCL-UHFFFAOYSA-N 309.384 5.058 0 50 DKAA FC(F)(F)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1 471758 RVJCDAFVPQYHKK-UHFFFAOYSA-N 308.086 5.200 0 50 DKAA C[n+]1ccc(/C=C\c2ccc(Cl)c(Cl)c2)c2ccccc21 4582439 SWPUCIQTOSFBSW-VURMDHGXSA-N 315.223 5.142 0 50 DKAA CC(C)Oc1ccnc(CSC[C@H](C)C2CCCCC2)c1 1875333095 ZYARRYMQGCJAKG-HNNXBMFYSA-N 307.503 5.318 0 50 DKAA c1ccc([C@@H](CN2CCCC2)Oc2cccc3ccccc23)cc1 96027037 JTLOTESMRPEQMV-JOCHJYFZSA-N 317.432 5.056 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2ccc(Cl)nc21 198020256 NBRLRDAKWUNZIN-UHFFFAOYSA-N 308.929 5.713 0 50 DKAA Cc1ccc(C(=O)N[C@H](C)CCCC(C)C)cc1-c1ccccc1 1875361066 ORUPHFVHMQYVIR-GOSISDBHSA-N 323.480 5.607 0 50 DKAA Cc1cccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)c1 398408 ZFDGHDZVIZDPQP-UHFFFAOYSA-N 317.816 5.691 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)Nc1cccc2ccccc12 401499 YMLFJCGIYSWYJU-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA Cc1ccc(C)c(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1 434302 AEEIVKUPEVFIJB-ZDUSSCGKSA-N 319.857 5.076 0 50 DKAA COc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1 461022 ZDVSJLAOTOXYHG-UHFFFAOYSA-N 301.798 5.139 0 50 DKAA Clc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1 4622579 KGBVQPQYROHSDJ-YFHOEESVSA-N 304.780 5.540 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(Cl)N=O 25543279 VLPDVHYMJBNCEI-IZGRHMBUSA-N 323.908 6.121 0 50 DKAA CC(C)(C)CC(C)(C)NC(=O)Nc1cccc(C(F)(F)F)c1 4821434 OTTRVPIHILWFAS-UHFFFAOYSA-N 316.367 5.042 0 50 DKAA CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)O 34961856 YKIOHMXLFWMWKD-UWXDDRKUSA-N 318.457 5.204 0 50 DKAA in-vitro CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OCC)cc2)CC1 255188927 MQMODHKFYZEGRC-QAQDUYKDSA-N 318.457 5.377 0 50 DKAA Clc1ccc(Oc2ccc(NCC3CCCC3)cc2)cc1 2325864461 PGXHTEUJZHLVGJ-UHFFFAOYSA-N 301.817 5.734 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1cccc(OC(C)C)c1 464751 YGRUBGGGKNZYQW-HNNXBMFYSA-N 311.425 5.240 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc2c(c1)CCC2 2879153 QZKOUDDAYNMNSJ-UHFFFAOYSA-N 322.191 5.093 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257357902 QRRJQHVSHGOFLL-LWRBVXSGSA-N 318.501 5.351 0 50 DKAA CC(C)(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)O 1614423160 IIKDXHTXVDBHOC-UHFFFAOYSA-N 323.219 5.314 0 50 DKAA FC(F)(F)c1cccc(-c2noc(-c3ccccc3Cl)n2)c1 442873 IIXPUIQYOLPXIB-UHFFFAOYSA-N 324.689 5.076 0 50 DKAA CC1=Nc2c(c(C)nn2-c2ccccc2)[C@@H](c2ccccc2)S1 65363974 GTMZKPDBUOOVMD-GOSISDBHSA-N 319.433 5.067 0 50 DKAA C/C(Cl)=C/CSc1nc2c(s1)CCc1ccccc1-2 71769670 FRYXDDPMWLWUHY-NTMALXAHSA-N 307.871 5.143 0 50 DKAA Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 242733 NEEDRLQLSJQTPG-FMIVXFBMSA-N 313.828 5.424 0 50 DKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cl)cc1Cl 395479 KLQOYSUFOYERIF-TVQRCGJNSA-N 302.201 5.121 0 50 DKAA CN(c1cc(Cl)ccc1Cl)c1c(O)ccc2ccccc12 409982 AKYYXGMQRZBFHO-UHFFFAOYSA-N 318.203 5.620 0 50 DKAA O=C(CCSc1ccc(F)cc1)c1ccc2ccccc2c1 2522092 ICOQFWCWVBDSBW-UHFFFAOYSA-N 310.393 5.344 0 50 DKAA Cc1cc2nc(SCc3ccccc3C)nc(C)c2cc1C 2826617 JXSCIFWEBHUECJ-UHFFFAOYSA-N 308.450 5.156 0 50 DKAA CCCOc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1 2988411 MDYSCSALWACQIR-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA Cc1ccc(C(C)C)c(Oc2ccc(C(F)(F)F)cc2N)c1 14629507 NIFQQEGHPVQDNQ-UHFFFAOYSA-N 309.331 5.512 0 50 DKAA CCCCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1 242648751 RFVOKVIZOOXEPB-SHTZXODSSA-N 310.428 6.218 0 50 DKAA c1ccc(Nc2ccc(Nc3ncnc4ccccc34)cc2)cc1 132634 BPHGJJQQICHZMZ-UHFFFAOYSA-N 312.376 5.117 0 50 DKAA c1ccc(-c2nc(-c3ccncc3)sc2-c2ccccc2)cc1 152219 AWMWYNDDTCKMCS-UHFFFAOYSA-N 314.413 5.539 0 50 DKAA CC(C)c1cc(NC(=O)c2ccc(F)cc2)cc(C(C)C)c1O 405561 JRNVIYQLNOQJLO-UHFFFAOYSA-N 315.388 5.030 0 50 DKAA O=C(CCCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1187525 OEBPMFZFNICNFE-UHFFFAOYSA-N 321.203 5.229 0 50 DKAA Cc1cc(OCCCCN2CCC[C@H](C)C2)cc(C(C)C)c1 2822087 UOXYNYUYTJCQNG-KRWDZBQOSA-N 303.490 5.009 0 50 DKAA Brc1cccc(N(c2ccccc2)c2ccccc2)c1 12957226 YDXLVFKTOSKBKT-UHFFFAOYSA-N 324.221 5.919 0 50 DKAA in-vitro Cc1nc(C)c(Cl)c(Nc2ccc(Cl)cc2)c1Cl 392041 FVIXDLBRSGMDBV-UHFFFAOYSA-N 301.604 5.402 0 50 DKAA Clc1c(-c2nnc(-c3ccccc3)o2)sc2ccccc12 2785697 KETNJLLHHOYMGU-UHFFFAOYSA-N 312.781 5.272 0 50 DKAA Cc1cnc(C)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840633 JHNWZEYQHYSFEJ-UHFFFAOYSA-N 314.454 5.060 0 50 DKAA CCc1cc(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 95199 JGRYAQCUSKYMAX-UHFFFAOYSA-N 324.763 5.422 0 50 DKAA biogenic Cc1ccc(C)c(NC(=O)/C(=C/c2ccco2)c2ccccc2)c1 450362 LURUDVBAOWFUQF-XMHGGMMESA-N 317.388 5.076 0 50 DKAA Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)O)c2c1 3756467 NITKJVQCWWGTJH-UHFFFAOYSA-N 319.404 5.340 0 50 DKAA CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 3947443 RSWGJHLUYNHPMX-LCLWPZTBSA-N 302.458 5.206 0 50 DKAA biogenic,in-vitro O=C(Nc1ccccc1)Oc1ccccc1[C@@H]1C[C@H]2CC[C@H]1C2 828102530 CEXQILGQBASDRJ-RLFYNMQTSA-N 307.393 5.201 0 50 DKAA CC(C)=CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 145695 YMXFUWJNKYNVNA-UHFFFAOYSA-N 322.433 5.176 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)[C@]12CC[C@H]3C[C@@H](CC1)[C@H]2C3 229996577 BHVLOWZDDOFWOE-RWYOIZDWSA-N 324.251 5.148 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](F)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357021 LOZMBXDSIFXKFD-KEDMDAKRSA-N 318.476 5.493 0 50 DKAA C[C@H]1CC[C@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325863449 KKAWPTKTBLGOPH-GJZGRUSLSA-N 315.844 5.980 0 50 DKAA CCCCC/C=C\C[C@@H](C)/C=C/C=C\C/C=C\CCCC(C)=O 64858214 UJKAYDPQMOHHMX-NZSJDMCXSA-N 316.529 6.967 0 50 DKAA in-vitro CCc1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1 4542571 MGXQRKFFBACUSD-UHFFFAOYSA-N 302.421 5.064 0 50 DKAA Brc1cc(-c2ccccc2)cc(-c2ccccc2)c1 72194401 IOPQERQQZZREDR-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA in-vitro CCSc1ccccc1NC(=O)c1oc2ccccc2c1C 334163033 UVJZCHNMRHYLFR-UHFFFAOYSA-N 311.406 5.106 0 50 DKAA CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccc(C)cc21 267860 FGMKKJJAJMYHNN-UHFFFAOYSA-N 306.409 5.229 0 50 DKAA C[C@H](CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 859787 LULJILBQVSPFSK-LLVKDONJSA-N 308.208 5.126 0 50 DKAA CCc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1017001 KPTQTKRNMOHYRS-UHFFFAOYSA-N 301.389 5.168 0 50 DKAA Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)c1 252327517 LNMZCLWEFPNPOD-MSWHRCRRSA-N 323.480 5.571 0 50 DKAA CC[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346350 YPJWELBXJVCNGC-WGKOQXAXSA-N 302.502 5.624 0 50 DKAA Cc1ccc(C(=O)N[C@@H](C)CCCC(C)C)cc1-c1ccccc1 1875361068 ORUPHFVHMQYVIR-SFHVURJKSA-N 323.480 5.607 0 50 DKAA CCC[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 27647165 OPPIPPRXLIDJKN-DWUYYRGZSA-N 320.473 5.188 0 50 DKAA endogenous,in-man Cc1cccc(-c2cccc(-c3cccc(C)c3)c2C(=O)O)c1 3121933 CXRBTVICLMOOCO-UHFFFAOYSA-N 302.373 5.336 0 50 DKAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1 36620609 IBGIKKNCRSYXFD-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA O=C1NCCC1(CCC1CCCCC1)CCC1CCCCC1 601014541 RXUNPRIBRGQLJH-UHFFFAOYSA-N 305.506 5.214 0 50 DKAA Cc1cc(-c2ccccc2)nc2cc(-c3ccc(Cl)cc3)nn12 202344 NCPXLDNIBPHPPX-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA C[C@H]1CCCN(C(=O)N2c3ccccc3Sc3ccccc32)C1 1059434 VDFKYJADRYRDPI-AWEZNQCLSA-N 324.449 5.141 0 50 DKAA O[C@@H](c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 2167948 NEDJIMBNIBTGHK-ZDUSSCGKSA-N 321.125 5.094 0 50 DKAA Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(C)cc2)cc1 13284644 HAQASEVRFVJCLV-UHFFFAOYSA-N 324.427 6.028 0 50 DKAA CCOc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1 471179 RJTRASQFLGPUEL-UHFFFAOYSA-N 310.224 5.313 0 50 DKAA Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2C(C)C)c1 12447326 UHNNSNDJVDATRA-UHFFFAOYSA-N 322.452 5.628 0 50 DKAA C=C=C/C=C/C=C\Oc1ccc(C=O)cc1OC=C=C/C=C/C=C 17111142 FZBRRLDGLSFZFH-UNTQYUJLSA-N 318.372 5.079 0 50 DKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC 113801462 AJAMRCUNWLZBDF-MURFETPASA-N 322.533 6.753 0 50 DKAA in-vitro CC1(C)c2cc(Br)ccc2-c2c1ccc1ccccc21 222956990 SNUKBTHMZLUJKR-UHFFFAOYSA-N 323.233 5.909 0 50 DKAA in-vitro CC[C@H]1CC[C@H](c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1 245204899 IZQPXKDLSVKAMJ-HDJSIYSDSA-N 318.382 6.455 0 50 DKAA Cc1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccco2)cc1 4159654 DQOPKSQYRRUWBG-LJQANCHMSA-N 320.367 5.083 0 50 DKAA O=C1CCCc2c1[nH]c1ccc(C3C4CC5CC(C4)CC3C5)cc21 4951555 PNORDHHJMSFAMW-UHFFFAOYSA-N 319.448 5.227 0 50 DKAA Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1Cl 860476 UMRFZNJJJXOYOL-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA O=NN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 3877730 CDYCULTXGGGRCP-LJQANCHMSA-N 323.440 5.063 0 50 DKAA COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1 165590688 AABFWJDLCCDJJN-UHFFFAOYSA-N 324.383 5.545 0 50 DKAA in-vitro Cc1ccc(Oc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1 482316 AUOJUPLPFRROPR-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA CCCCc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1 2167138 VTPBQXYDHJINAC-UHFFFAOYSA-N 316.832 5.635 0 50 DKAA CC(C)(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 2532682 DCDCTSNJCLCVIL-UHFFFAOYSA-N 324.207 5.477 0 50 DKAA CC(C)(C)[Si](C)(C)n1ccc2ccc(Br)cc21 169935650 YNLGCNHZTPJVQK-UHFFFAOYSA-N 310.311 5.257 0 50 DKAA in-vitro CCc1cc2c(SCc3ccc(Cl)cc3)ncnc2s1 572861 NNJPSZHLIBGLSF-UHFFFAOYSA-N 320.870 5.199 0 50 DKAA CC(C)=CCCCCCCN1CCN(c2ccc(C)cc2)CC1 2479666 MSRFLADDFMDOFC-UHFFFAOYSA-N 314.517 5.034 0 50 DKAA C[C@H]1CC(C)(C)CC(c2ccc(O)cc2)(c2ccc(O)cc2)C1 4976088 UMPGNGRIGSEMTC-HNNXBMFYSA-N 310.437 5.230 0 50 DKAA in-vitro C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1ccccc1 43049 CAYPXCIPQIKPLB-LLVKDONJSA-N 315.825 5.046 0 50 DKAA Cc1ccc(-n2cc(-c3ccc(Cl)cc3)[nH]c2=S)cc1 4632435 CUDJAZAAHZXOTL-UHFFFAOYSA-N 300.814 5.164 0 50 DKAA CCc1ccc(NC(=S)Nc2cccc3ccccc23)cc1 13789266 RZXOTLPWRSYKHT-UHFFFAOYSA-N 306.434 5.211 0 50 DKAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2cc(C)ccc2C)c1 203188 BQLIRMYYVUOBKZ-OAQYLSRUSA-N 303.342 5.234 0 50 DKAA CCc1cccc(CC)c1NC(=O)c1c(Cl)cccc1Cl 398253 VHGSGVWEPFDSGV-UHFFFAOYSA-N 322.235 5.371 0 50 DKAA O=C(c1ccncc1)N(c1ccccc1)c1ccc2ccccc2c1 1508132 WNAIZSQXIZLQOD-UHFFFAOYSA-N 324.383 5.213 0 50 DKAA CC1(C)C[C@@H](CCOc2ccc(Oc3ccccc3)cc2)CO1 1875357110 ZFZNCTDZJWIAOY-MRXNPFEDSA-N 312.409 5.063 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 449938 DBLMAKZSCAYESR-ZDUSSCGKSA-N 301.817 5.035 0 50 DKAA C[C@@H](NCC[C@H](c1ccc(F)cc1)c1ccco1)c1ccccc1 4897938 YXRJODAVDZLYFK-OXQOHEQNSA-N 323.411 5.292 0 50 DKAA C[C@@H](CNCc1cccc2cc(Cl)ccc12)c1ccccc1 2325842279 TUGAXCPBEOITJX-HNNXBMFYSA-N 309.840 5.387 0 50 DKAA CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21 4227 CDOZDBSBBXSXLB-HNNXBMFYSA-N 312.482 5.020 0 50 DKAA biogenic,world Cc1ccccc1CSc1nc2cc3ccccc3cc2[nH]1 2876170 BKDAIYHJJJKXDO-UHFFFAOYSA-N 304.418 5.317 0 50 DKAA C[C@H](NC(=S)Nc1ccccc1)c1ccc(C(C)(C)C)cc1 13670219 ZREZRTJMYSLJMQ-AWEZNQCLSA-N 312.482 5.032 0 50 DKAA O=C(Nc1cccc(C(F)F)c1)c1cccc2ccsc12 464448070 FYVLAAOMRXWNPE-UHFFFAOYSA-N 303.333 5.091 0 50 DKAA CCc1cccc(CC)c1NC(=O)Nc1ccccc1Cl 397551 XPURMUXHWCZTIR-UHFFFAOYSA-N 302.805 5.109 0 50 DKAA Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 6896340 WRPIRSINYZBGPK-UHFFFAOYSA-N 308.139 5.473 0 50 DKAA biogenic,in-vitro Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc2ccccc12 85859 CPJWYVUEOCQUGE-UHFFFAOYSA-N 307.393 5.291 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1Cl 335675 TXTXUVVNGYFAMD-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA c1ccc(-c2ccc(-c3csc(-c4ccccn4)n3)cc2)cc1 3330904 JNMVNZMEDWDVOZ-UHFFFAOYSA-N 314.413 5.539 0 50 DKAA CCCCC/C=C\C=C\[C@H](O)CCCCCCCCCC(=O)O 34961865 HDMIRVFIVOGVIC-VOYJXKAKSA-N 324.505 5.636 0 50 DKAA in-vitro O=C(Nc1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 358662 GJCCSBOGSUJLMP-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C(Nc1ccccc1)N(C1CCCCC1)C1CCCCC1 395442 OSESYOACFFMCTM-UHFFFAOYSA-N 300.446 5.186 0 50 DKAA CN(C(=O)Oc1ccc(Cl)c2ccccc12)c1ccccc1 466683 LGADCSDMPVYKKH-UHFFFAOYSA-N 311.768 5.128 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@H]1C[C@@H]1CCCCCCCC(=O)O 144565736 CONYTTFKIUJZOF-FCGDIQPGSA-N 308.506 6.044 0 50 DKAA in-vitro CC1=C[C@@H](C)N(c2ccc(C)cc2)C(=O)N1c1ccc(C)cc1 334156949 AOHKPCTVWHSLAP-MRXNPFEDSA-N 306.409 5.042 0 50 DKAA C[C@@H](c1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 3136329 MJMQSFWEGLAOQU-LAUBAEHRSA-N 304.458 6.324 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H]2CCCc3ccccc32)o1 22077621 OCPFWPXZLYKYBG-HNAYVOBHSA-N 311.469 5.311 0 50 DKAA Cc1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1 398169 MSPOBOABLPULEY-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 257346039 PERPPAKFLWZECF-SRWWVFQWSA-N 300.486 5.400 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2cccc3ccccc23)c(C)c1 399204 IJLXTLJTUUKHPD-UHFFFAOYSA-N 304.393 5.409 0 50 DKAA OC(c1ccccc1)(c1ccccc1)c1cccc2ccccc12 4798705 QFVRQPUZNPEPGA-UHFFFAOYSA-N 310.396 5.124 0 50 DKAA O=C(Nc1c(Cl)cccc1Cl)Oc1cccc(Cl)c1 398083 CXSFPXXRWIGIMY-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 450371 VKFMJDBKJPGVPM-UHFFFAOYSA-N 315.583 5.038 0 50 DKAA CCCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 2988027 GIVAFLHLPQHOQA-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA Cc1ccc(C)c(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)c1 252320611 DLKVVNHCTIIWGI-YJCKGHQESA-N 323.480 5.571 0 50 DKAA O=P(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 1086357 RDLZJCXTAYHYHX-UHFFFAOYSA-N 320.372 5.950 0 50 DKAA Cc1cc(C)n([C@H](Cc2ccccc2)Sc2ccccc2)n1 5379352 ISDNKVUJCQEPHU-IBGZPJMESA-N 308.450 5.034 0 50 DKAA Cc1ccc([C@@H](C)CCN2CCC(Cc3ccccc3)CC2)o1 22077630 OKNKKDYHEQNPKA-KRWDZBQOSA-N 311.469 5.036 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)cc1 396439 OLURSRRNSYXLGX-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1cc(Cl)ccc1Cl 396624 ZKFDJRAIQGNOEE-NOZJJQNGSA-N 302.201 5.121 0 50 DKAA C[C@H](c1ccccc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1 3136984 SFDHVWQZDXAMJV-DYESRHJHSA-N 316.400 5.388 0 50 DKAA Cc1ccc(-c2cc(-c3cccc(O)c3)nc3ccccc23)cc1 253432851 OTUFQJWUMKSRKT-UHFFFAOYSA-N 311.384 5.583 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC(F)(F)[C@H]4CCCC[C@]43C)[C@H]1CCC2=O 257345672 FZODUPVRMSULRC-FLMUCADWSA-N 310.428 5.234 0 50 DKAA Cc1ccccc1NC(=O)Oc1ccccc1-c1ccccc1 401537 BVBJUFDSKXWUBW-UHFFFAOYSA-N 303.361 5.273 0 50 DKAA Cc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 5107262 YQPRQHWSJCZQCF-CAPFRKAQSA-N 313.400 5.174 0 50 DKAA CCCCc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 2859085 GTCYVFPNPZJPMD-OAHLLOKOSA-N 313.466 5.149 0 50 DKAA CCCCC[C@]1(c2ccccc2)[C@H](CCCC)[C@@H]1c1ccccc1 55027666 CKDYYUOMMWXYBB-SGNDLWITSA-N 320.520 7.109 0 50 DKAA C[C@@H](c1ccccc1)c1cc2ccc1CCc1ccc(cc1)CC2 3136844 VMVARARTXOQGCW-SFHVURJKSA-N 312.456 5.722 0 50 DKAA Cc1cccc2c(C(=O)O)cc(-c3ccc(C(C)(C)C)cc3)nc12 3757822 SBTBJAYREODURC-UHFFFAOYSA-N 319.404 5.206 0 50 DKAA COc1ccc(Cl)cc1C(=O)Nc1c(C)cccc1C(C)C 376231 WZVCPSSMSOOFJB-UHFFFAOYSA-N 317.816 5.033 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)CSCc2ccccc2)cc1 466236 WAZVVDYMEOIQMR-HNNXBMFYSA-N 313.466 5.072 0 50 DKAA FC(F)(F)c1ccc(Oc2ccc(-c3ccccc3)cc2)nc1 471432 ZEXPJVKNTIFJFJ-UHFFFAOYSA-N 315.294 5.560 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1cccc(Cl)c1 475516 ZKXSPHVPLRGDMN-ZHACJKMWSA-N 313.828 5.424 0 50 DKAA COc1cccc(OCCCCOc2ccc3ccccc3c2)c1 2904382 OOXWXIRXEBSPEY-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1Cl 618167 NXXFKSFAZFUWEV-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA Cc1ccc(Nc2ccc(Nc3ccc(C)cc3C)cc2)c(C)c1 2563962 RFFXHZVNHOVMKO-UHFFFAOYSA-N 316.448 6.407 0 50 DKAA Clc1ccccc1OC/C=C/COc1ccccc1Cl 4583085 YHALUTJBMMSPIJ-AATRIKPKSA-N 309.192 5.007 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(O)cnc21 169811460 WNUYIDXKEKKCTI-UHFFFAOYSA-N 324.928 5.419 0 50 DKAA Cc1cc(Oc2ccc(C(F)(F)F)cc2N)cc(C)c1Cl 150511 FRFHKLYQWNKCPQ-UHFFFAOYSA-N 315.722 5.350 0 50 DKAA in-vitro O=C1C[C@@H](c2ccc3ccccc3c2)c2ccc3ccccc3c2N1 1082691 FDNQRHOUNVEXGA-NRFANRHFSA-N 323.395 5.467 0 50 DKAA CC[C@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccc(Cl)cc1 13330185 BYHREGBVZKYODZ-KRWDZBQOSA-N 316.832 5.230 0 50 DKAA CC(C)(C)[C@H]1CCc2c(sc3nc(Cl)nc(Cl)c23)C1 41582539 FTBHGRPEYYOCRJ-ZETCQYMHSA-N 315.269 5.149 0 50 DKAA CC(C)(Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C(=O)O 1615058304 NBBLMDBRKZYBPH-UHFFFAOYSA-N 323.219 5.314 0 50 DKAA C[C@@H](Cc1ccoc1)N[C@@H](C)c1ccc(Cl)c2ccccc12 2325869915 BESAPQQLQXTVBB-KBPBESRZSA-N 313.828 5.368 0 50 DKAA Cc1ccc(C)c(NC(=O)C[C@H](C)Cc2ccc(Cl)cc2)c1 440174 XBPGRJCBWOBCSI-CQSZACIVSA-N 315.844 5.164 0 50 DKAA CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@@]3(C)CC[C@H]12 253479998 UIMCFPFFKWDMST-IULBNUBQSA-N 300.486 5.545 0 50 DKAA c1ccc(Sc2c(-c3ccccc3)nc3ccccn23)cc1 78048 AXTJELIAOAQGCA-UHFFFAOYSA-N 302.402 5.153 0 50 DKAA biogenic Cc1cc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1 145259 GXAAUBCSAJPTNM-UHFFFAOYSA-N 315.844 5.507 0 50 DKAA Cc1cc(O)cc(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840286 WRGFKOYRLOYORN-UHFFFAOYSA-N 315.438 5.062 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 395078 JGZJYXZYKQIQFH-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CCCCNCCCCCCOc1ccc(C(C)(C)C)cc1 2901003 QHPVHPVJPCXTRC-UHFFFAOYSA-N 305.506 5.313 0 50 DKAA Cc1cc(Cl)ccc1OCCCCN(C)C1CCCCC1 2931479 KKGBZAUMZIOIOU-UHFFFAOYSA-N 309.881 5.072 0 50 DKAA CC[C@H](N[C@@H](C)c1ccc(-c2ccccc2)o1)c1ccncc1 163793461 KTMGDXYTURYKAQ-YJBOKZPZSA-N 306.409 5.144 0 50 DKAA CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@H]12 230109969 KTKUFFZEUQWLQL-QCFAMHMHSA-N 302.421 5.309 0 50 DKAA CCCn1nc(C)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20605869 ZIEZGRWLVHEPGM-UHFFFAOYSA-N 315.367 5.063 0 50 DKAA BrC1(c2ccccc2)c2ccccc2-c2ccccc21 45331666 HYQXNCDBSALQLB-UHFFFAOYSA-N 321.217 5.354 0 50 DKAA in-vitro CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)p1 71775218 QTOYTXPQLDVYHK-UHFFFAOYSA-N 304.373 6.898 0 50 DKAA O=C(NC1CCCCC1)N1c2ccccc2Sc2ccccc21 91236 OKOVWMHSIFSGRG-UHFFFAOYSA-N 324.449 5.332 0 50 DKAA in-vivo Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1C 1230054 FPSLVUCWLCJKNX-UHFFFAOYSA-N 315.416 5.152 0 50 DKAA O=C(Nc1ccccc1F)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 245255003 DIQSLHLCUIAGSI-IMTPOMJSSA-N 313.416 5.093 0 50 DKAA Cc1cc(OC(=O)C2[C@@H]3CCCC[C@@H]23)c(C(C)C)cc1Cl 54590 QYKUQWDSORVDFG-CHWSQXEVSA-N 306.833 5.113 0 50 DKAA CCCCSc1ccc(NCCC(=O)c2ccccc2)cc1 2873031 QHARDZXSYVMUHV-UHFFFAOYSA-N 313.466 5.264 0 50 DKAA Cc1cc(NCc2ccccc2Cl)nc2cc(Cl)ccc12 19720629 YDVRKOUZHFZHIC-UHFFFAOYSA-N 317.219 5.462 0 50 DKAA Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2)cc1 35561612 LGNAOYIILYESFH-LJQANCHMSA-N 308.425 5.144 0 50 DKAA Clc1ccccc1C(Cl)(c1ccccc1)c1ccccc1 56961698 JFLSOKIMYBSASW-UHFFFAOYSA-N 313.227 5.871 0 50 DKAA in-vitro Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21 252320869 ZXYIWDOTGHMCAS-IIDJGBPPSA-N 309.453 5.262 0 50 DKAA CCc1cccc(CC)c1NC(=O)Nc1ccc(Cl)cc1C 397944 BFMQEULSTNJPCE-UHFFFAOYSA-N 316.832 5.417 0 50 DKAA CC(C)c1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 443588 HSJYVJHVDBHWFN-OAHLLOKOSA-N 313.466 5.070 0 50 DKAA Cc1ccc([C@H]2C[C@@H](c3ccccc3)Sc3ccccc32)cc1 5753109 NZCGNZKZKZVYHY-IRLDBZIGSA-N 316.469 6.364 0 50 DKAA O=C(Nc1ccc(F)cc1)[C@H]1[C@H]2CC/C=C/CC/C=C\CC[C@H]21 252320589 CBULCJKHVYVFRM-WOVFQEGDSA-N 313.416 5.093 0 50 DKAA CC(C)CN(CC(C)C)C(=O)Nc1c(Cl)cccc1Cl 396805 NVHHCPTYOUODGB-UHFFFAOYSA-N 317.260 5.139 0 50 DKAA C[n+]1c(/C=C\c2c(Cl)cccc2Cl)ccc2ccccc21 4578875 VDDOEHLSGGZPRC-QXMHVHEDSA-N 315.223 5.142 0 50 DKAA CC(=O)O[C@H]1C[C@@H]2[C@@H]3CCC[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC[C@H]12 5228223 FSSDJELRFAUPNU-RTKJTKBQSA-N 318.501 5.351 0 50 DKAA Cc1ccc([C@H](C)CCCC2=CCC3(CC2)OCCO3)cc1 45071631 WNINCGQMVZMXTJ-QGZVFWFLSA-N 300.442 5.122 0 50 DKAA C[C@@H](NC/C=C/c1ccco1)c1ccc(Cl)c2ccccc12 2325870056 HWLSVMALTWSNKE-YVARQFDVSA-N 311.812 5.450 0 50 DKAA O=C(CCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1 493455 ICJKNWSMFNAKRU-UHFFFAOYSA-N 316.404 5.002 0 50 DKAA CCc1ccc([C@]2(C)CC(C)(C)c3ccc(CC)cc3O2)c(O)c1 2173672 HSFAZYGPTTXFGZ-QFIPXVFZSA-N 324.464 5.493 0 50 DKAA CC[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1CCCC2 5339979 HKCKJJYTZAOZES-UHFFFAOYSA-N 314.452 5.207 0 50 DKAA COc1ccc(CN[C@H]2CCCc3ccccc32)c2ccccc12 5513392 SMDNZGKRHNEIQD-NRFANRHFSA-N 317.432 5.016 0 50 DKAA FC(F)(F)c1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1 443288 AEPRKAUGSWWILM-UHFFFAOYSA-N 324.689 5.076 0 50 DKAA Cc1cc(C)c(C)c(CSCc2nc3ccccc3[nH]2)c1C 560844 KJGYEFISTIPXLR-UHFFFAOYSA-N 310.466 5.230 0 50 DKAA C[C@@H](NCCC(c1ccccc1)c1ccccc1)c1cccs1 4072727 ZWBJXZKAKNVRLA-QGZVFWFLSA-N 321.489 5.621 0 50 DKAA CCCCC/C=C/C[C@H]1O[C@@H]1C/C=C/C/C=C/CCCC(=O)O 4544319 DXOYQVHGIODESM-TUJVUJAKSA-N 320.473 5.428 0 50 DKAA endogenous,in-man CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H]1CCCC(=O)O1 5192569 QZMAEYDIHWEEAF-CABOLEKPSA-N 302.458 5.667 0 50 DKAA in-vitro CC(C)(C)[C@@H]1C[C@@H](c2ccccc2)[C@H](O)[C@@H](c2ccccc2)C1 248159629 FVUGWZSLFBODIP-FXELSEDVSA-N 308.465 5.371 0 50 DKAA FC(F)(F)c1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12 1772768898 VCKDLFMKBZGECJ-UHFFFAOYSA-N 303.205 5.359 0 50 DKAA CC[C@H](C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1 1159277 PCILUKREGGQUCG-IBGZPJMESA-N 315.416 5.486 0 50 DKAA C[C@H](CCc1ccco1)n1cnc(-c2ccccc2)c1C1CC1 65531630 MKLVNJGQFLQXAW-OAHLLOKOSA-N 306.409 5.214 0 50 DKAA CCCCc1ccc(C(=O)c2cccc(Br)c2)cc1 4241296 WNMIRAAPSOZXCV-UHFFFAOYSA-N 317.226 5.023 0 50 DKAA c1ccc(-c2ccccc2-c2ccc3[nH]c4cccnc4c3c2)nc1 116663377 ROQWGQBJRGUPAG-UHFFFAOYSA-N 321.383 5.445 0 50 DKAA in-vitro CCc1cc(C(=O)N[C@H](CC)c2ccc(C(C)C)cc2)cs1 20607069 CKXTYSPIMHRQHW-GOSISDBHSA-N 315.482 5.315 0 50 DKAA Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 32264529 GDROHFZOCLUMKN-UHFFFAOYSA-N 324.427 5.032 0 50 DKAA in-vitro COc1ccccc1C(=O)Nc1c(C(C)C)cccc1C(C)C 398159 QGNPHUMPAHYVCD-UHFFFAOYSA-N 311.425 5.194 0 50 DKAA CCc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)cc1 617883 FQJQIEFRHXOTCE-UHFFFAOYSA-N 307.393 5.173 0 50 DKAA CCCCN(CCCC)C(=O)Nc1ccc(Cl)c(Cl)c1 2170933 OUHARWOMIDEVIA-UHFFFAOYSA-N 317.260 5.428 0 50 DKAA Cc1ccc2ccccc2c1C(=O)c1ccc2c3c(cccc13)C=C2 45068508 ADIGUPZWTCYUTD-UHFFFAOYSA-N 320.391 6.016 0 50 DKAA CC(C)(C)c1cc(-c2ccccc2)cc(Br)c1O 71766937 ZDQHNZUAOBNNIL-UHFFFAOYSA-N 305.215 5.119 0 50 DKAA CCOc1cccc2c1CC[C@@H]2N[C@@H](C)c1ccccc1Cl 2325728294 MDQOLXVHJVWGDR-UGSOOPFHSA-N 315.844 5.077 0 50 DKAA O=C(Nc1cccc(Cl)c1)c1ccccc1-c1ccccc1 471571 XHIWLGRHEOTDHM-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA CC(C)(C)[C@@H]1CCc2c(sc3nc(Cl)nc(Cl)c23)C1 41582538 FTBHGRPEYYOCRJ-SSDOTTSWSA-N 315.269 5.149 0 50 DKAA Clc1ccc([C@H]2CCC[C@H]2NCc2ccccc2)cc1Cl 2325840954 ZTKWMCZIELMLMT-CRAIPNDOSA-N 320.263 5.419 0 50 DKAA O=C1Nc2ccccc2Oc2cc(Sc3ccccc3)ccc21 33822 GRXVXLNGDXZNPQ-UHFFFAOYSA-N 319.385 5.196 0 50 DKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cl)c(Cl)c1 396216 VNAPVYSFXFQVNH-RNCFNFMXSA-N 302.201 5.121 0 50 DKAA CCc1ccccc1NC(=O)c1ccccc1Oc1ccccc1 445367 LLTRRFOPFLVQSD-UHFFFAOYSA-N 317.388 5.294 0 50 DKAA CC(C)c1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1 13744561 YFMOFGKZOANJDP-NSHDSACASA-N 322.861 5.408 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 242718312 XJBMGBWQXGCCNJ-SOXBMFEASA-N 316.485 5.271 0 50 DKAA Cc1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C 468846 QOHBBCSLDWCJDU-UHFFFAOYSA-N 319.857 5.078 0 50 DKAA Cc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cs1 2785237 GUUHDKDEEWEYAB-UHFFFAOYSA-N 301.455 5.556 0 50 DKAA O=C1O/C(=C\c2ccc3ccccc3c2Cl)c2ccccc21 15922357 AMKPUIAYTPXVQB-BOPFTXTBSA-N 306.748 5.162 0 50 DKAA CCCCC[C@@H]1O[C@@H]1CCCCCCC/C=C\CCCC(=O)O 27644716 KZTLOTWHEAHQAZ-CUZNAYPQSA-N 324.505 5.876 0 50 DKAA in-vitro c1cc2ccc1CCc1ccc(cc1)CCc1ccc(cc1)CC2 71782875 FDUPXAHIOFBIAE-UHFFFAOYSA-N 312.456 5.356 0 50 DKAA Cc1ccc(SCCC(=O)Nc2cccc3ccccc23)cc1 2838492 SPRFTVRFBVCYHM-UHFFFAOYSA-N 321.445 5.269 0 50 DKAA c1ccc(-c2ccc3[nH]c4ccc(-c5ccccc5)cc4c3c2)cc1 3129953 PCMKGEAHIZDRFL-UHFFFAOYSA-N 319.407 6.655 0 50 DKAA in-vitro O=C(Oc1ccc(F)cc1)N(c1ccccc1)c1ccccc1 4522618 VHDPDSLPSKDHET-UHFFFAOYSA-N 307.324 5.163 0 50 DKAA CC(C)(C)N(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 4542295 MTJGCDJZJZHMAV-UHFFFAOYSA-N 316.832 5.173 0 50 DKAA Cc1cccc([C@H]2CCCCCN2C(=O)Nc2ccccc2C)c1 64984690 SXPWCJDCSHEJPW-HXUWFJFHSA-N 322.452 5.453 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(N)=O 4533831 BNBSCAZCQDLUDU-DOFZRALJSA-N 303.490 5.617 0 50 DKAA in-vitro Cc1cc(C)n([C@@H](Cc2ccccc2)Sc2ccccc2)n1 5379347 ISDNKVUJCQEPHU-LJQANCHMSA-N 308.450 5.034 0 50 DKAA CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12 25545006 NWUFDKJKDKDHBG-HVOFBMEKSA-N 302.502 5.624 0 50 DKAA Cc1cccc([C@H]2CCCCCN2C(=O)Nc2ccccc2)c1 35561614 QBXDCTBEJYILKI-LJQANCHMSA-N 308.425 5.144 0 50 DKAA CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1 242463839 DOALOUQODWWGEZ-XUTJKUGGSA-N 306.493 6.990 0 50 DKAA in-vitro CC(C)CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 5051430 MSNRWPVSGOSPAL-UHFFFAOYSA-N 303.789 5.117 0 50 DKAA Cc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCCC[C@@H]23)cc1 15014700 ASTJYIXIQHSYLR-ZYSHUDEJSA-N 313.828 5.283 0 50 DKAA Cc1ccccc1[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 36620895 VMBITBQXYAGZHN-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA CCCCCCOc1ccc(/C=C/c2ccc(C=O)cc2)cc1 2028793 WOTNDWGZTNOHMR-VOTSOKGWSA-N 308.421 5.629 0 50 DKAA CCCCC/C=C\C=C\[C@@H](O)CCCCCCCCCC(=O)O 33820272 HDMIRVFIVOGVIC-HVLYWLSYSA-N 324.505 5.636 0 50 DKAA in-vitro O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 243055 GGBDVVYZXHAKFQ-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)oc2ccccc12 1388593 MQDHSLLAOVSGAD-UHFFFAOYSA-N 305.160 5.279 0 50 DKAA CCCCNCc1cc(Cl)c(OCCCC)c(Cl)c1 2863729 VLLOUNWJQZLCKZ-UHFFFAOYSA-N 304.261 5.062 0 50 DKAA Cc1cc(C)cc(O[P@](C)(=O)Nc2cc(C)ccc2C)c1 203193 BQLIRMYYVUOBKZ-NRFANRHFSA-N 303.342 5.234 0 50 DKAA CCn1c2ccccc2c2cc(CN3CCCCCCC3)ccc21 2490535 XGTCLJFUQUKRTB-UHFFFAOYSA-N 320.480 5.581 0 50 DKAA CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1 3080895 KZFMZVOXCGBLGO-UHFFFAOYSA-N 310.437 5.620 0 50 DKAA Brc1ccc(N(c2ccccc2)c2ccccc2)cc1 5589702 SQTLUXJWUCHKMT-UHFFFAOYSA-N 324.221 5.919 0 50 DKAA in-vitro Cc1ccnc(N[C@H](c2ccccc2)c2c[nH]c3ccccc23)c1 1775970413 ASMWXDXLQOQDDY-OAQYLSRUSA-N 313.404 5.073 0 50 DKAA Brc1ccsc1-c1sccc1Br 334443 KBRZCEVRNLKHAZ-UHFFFAOYSA-N 324.062 5.002 0 50 DKAA in-vitro CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1853550 VGKDLMBJGBXTGI-SJCJKPOMSA-N 306.236 5.180 0 50 DKAA biogenic,fda Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1 458321 MPCPLYLAYDNKPC-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Fc1ccc(N2N=C(c3cccs3)C[C@H]2c2ccccc2)cc1 4612859 JQVMGSLZINJSQX-SFHVURJKSA-N 322.408 5.243 0 50 DKAA CC[C@H](C)c1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 5674157 DUROZFAZGZTCTO-AWEZNQCLSA-N 319.404 5.422 0 50 DKAA CC1=CC(C)=N/C1=C(/c1ccccc1)c1c(C)cc(C)n1B(F)F 215868528 CMLQGCANJGWRFY-ZCXUNETKSA-N 324.183 5.057 0 50 DKAA CCCC(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 444688 LUEOEFKTKQRREO-UHFFFAOYSA-N 322.408 5.159 0 50 DKAA O=C(Nc1ccc(F)cc1)Nc1ccccc1Oc1ccccc1 611392 AGJUPXCYMUDQBZ-UHFFFAOYSA-N 322.339 5.262 0 50 DKAA CCCCN(C(=O)OCc1ccccc1)c1ccc(Cl)cc1 261493612 FWBSNPSBTMEVAH-UHFFFAOYSA-N 317.816 5.283 0 50 DKAA Clc1ccc(Oc2ccc(NCc3ccns3)cc2)cc1 2325863345 FPFCJBIBTOJLNR-UHFFFAOYSA-N 316.813 5.201 0 50 DKAA Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 443617 GWFPONQTIJHZET-CYBMUJFWSA-N 319.857 5.076 0 50 DKAA Cc1ccc(NC(=O)c2cc3sc4ccccc4c3s2)cc1 477043 ZGFRPJOZAVNEAZ-UHFFFAOYSA-N 323.442 5.677 0 50 DKAA C[C@@]12CC3CC(C(=O)Nc4ccc(Cl)cc4)(C1)C[C@](C)(C3)C2 15746480 CQRMMARVNJLCKW-DFDFAMMDSA-N 317.860 5.275 0 50 DKAA CCCCOc1ccc([C@H]2CC[C@H](CCC)CC2)c(F)c1F 255004035 KYNDSYARZOJNCG-SHTZXODSSA-N 310.428 6.218 0 50 DKAA O=C(Nc1ccccc1F)/C(=C/c1ccccc1)c1ccccc1 463805 KGZGQXGAKBPEIS-OBGWFSINSA-N 317.363 5.005 0 50 DKAA Clc1ccc([C@@H](N[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101014307 NILHOUWPRPKWPB-HSCHXYMDSA-N 311.856 5.208 0 50 DKAA CCCCC/C=C/C=C1\C=CC(=O)[C@@H]1CCCCCCC(=O)O 113513029 LDOCIRJMPUHXRM-HNPAHQSSSA-N 318.457 5.230 0 50 DKAA CC[C@](C)(COC(=O)[C@](C)(CC)c1ccccc1)c1ccccc1 3136325 AWNYYUIEAJXGDL-FGZHOGPDSA-N 324.464 5.265 0 50 DKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc(Cl)c1 436058 RTKPCGFXIVHJNS-UHFFFAOYSA-N 322.795 5.336 0 50 DKAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1446676 VZVCKJKJUVLOQR-FMIVXFBMSA-N 313.828 5.289 0 50 DKAA O=C(Nc1ccccc1C(F)(F)F)SCc1ccccc1 2172984 UXZVRCLSWPRLQP-UHFFFAOYSA-N 311.328 5.171 0 50 DKAA CCCN(CCC)C(=O)Nc1c(C(C)C)cccc1C(C)C 397224 XCEMOGCZCUXAIZ-UHFFFAOYSA-N 304.478 5.587 0 50 DKAA Cc1ccccc1Cn1c(-c2cccs2)nc2ccccc21 572454 BANUBSLSPWNNIN-UHFFFAOYSA-N 304.418 5.122 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 3086034 HKVXGBXDOHSBDH-UHFFFAOYSA-N 322.330 5.275 0 50 DKAA COc1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1 3861013 OBOHMJWDFPBPKD-UHFFFAOYSA-N 308.808 5.226 0 50 DKAA Cc1ccsc1[C@@H]1C[C@H]1c1nc([C@H]2CCC(C)(C)C2)no1 2325899621 OGFSUCXFQVSJSP-YNEHKIRRSA-N 302.443 5.004 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 5467981 DELQGYBQDHZFKK-OAHLLOKOSA-N 309.453 5.750 0 50 DKAA Cc1cc2cc(c1)CSCc1cc(C)cc(c1)CSC2 391324 HBJWWQYVQJTJJY-UHFFFAOYSA-N 300.492 5.484 0 50 DKAA CCN(CC)CCCCCCOc1ccccc1C(C)(C)C 3106098 TZNASKJVJLUHFE-UHFFFAOYSA-N 305.506 5.265 0 50 DKAA CCCC[C@H](CC)Cc1ccc(C[C@H](CC)CCCC)cc1 57989187 KGDLKOAYUABDIH-BGYRXZFFSA-N 302.546 7.204 0 50 DKAA Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21 252320871 ZXYIWDOTGHMCAS-OGMFNLCPSA-N 309.453 5.262 0 50 DKAA CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2cc(C)c(C)cc21 169657 DJOAOVCRPHONJU-UHFFFAOYSA-N 320.436 5.537 0 50 DKAA Cc1ccc(C(C)C)cc1NC(=O)Nc1cccc2ccccc12 398819 UZSIORYOXBWUHY-UHFFFAOYSA-N 318.420 5.916 0 50 DKAA CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 2562680 PEPMRHLQYPCJPR-KPKYYQPRSA-N 314.469 5.252 0 50 DKAA in-vitro C[C@H](Nc1cccc2c1N(C)CCC2)c1ccc(F)c(Cl)c1 2325829170 BCLJNUQUNGJIBB-LBPRGKRZSA-N 318.823 5.035 0 50 DKAA C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1ccccc1 43048 CAYPXCIPQIKPLB-NSHDSACASA-N 315.825 5.046 0 50 DKAA O=C(CCC1CCCC1)Nc1ccc(OCc2ccccc2)cc1 618401 ZFPHXBFEEFNEAS-UHFFFAOYSA-N 323.436 5.175 0 50 DKAA COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 2526438 NLYDHBBTVWMLFD-UHFFFAOYSA-N 303.572 5.448 0 50 DKAA in-vitro CN(C)c1ccc(C23CC4CC(CC(C4)C2)C3)c2ccccc12 3877939 FDEBBQZZBICSPR-UHFFFAOYSA-N 305.465 5.374 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@@H]1CCCCCCCC(=O)OC 32183274 WSVAMWHCPDAWFM-WCIQWLHISA-N 322.533 6.133 0 50 DKAA biogenic COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H]1C[C@@H](C(C)C)CC[C@H]12 263596182 FJHHBOWEISXQJX-RCGDKRNRSA-N 320.517 5.454 0 50 DKAA CC(C)c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 2325720350 XAQKRPXWGMCGMP-UHFFFAOYSA-N 312.413 5.816 0 50 DKAA CCc1nn(C)cc1N[C@H](CCC(C)C)c1ccc(Cl)cc1 2325822303 PPMKODXBARCZRA-QGZVFWFLSA-N 319.880 5.225 0 50 DKAA COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 246634 KJZRUVRVAIKXOV-UHFFFAOYSA-N 316.813 5.216 0 50 DKAA O=C(N[C@H](c1ccccc1)C1CCCC1)c1ccccc1Cl 619187 HMIDZTWITOKSHF-GOSISDBHSA-N 313.828 5.001 0 50 DKAA c1ccc(-c2cc3cc4oc(-c5ccccc5)cc4cc3o2)cc1 118163783 QDHGBWBEBOMJCI-UHFFFAOYSA-N 310.352 6.513 0 50 DKAA in-vitro Cc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1 109520 JPVCQAULPUFOTJ-UHFFFAOYSA-N 311.388 5.349 0 50 DKAA CC(C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 335524 GKLGAZWQRYFXPV-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA c1ccc2cc(-c3ccc(-c4ccc5ccccc5c4)[nH]3)ccc2c1 2143426 KCDOFIOAYHFROF-UHFFFAOYSA-N 319.407 6.655 0 50 DKAA O=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2583845 BKHTWWULTHMEDG-UHFFFAOYSA-N 318.216 5.204 0 50 DKAA CCOc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 2859475 RUOFFIDWEQYUEF-UHFFFAOYSA-N 314.385 5.092 0 50 DKAA CC(C)n1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21 513198 BJPPIUPXELRXCC-UHFFFAOYSA-N 319.330 5.380 0 50 DKAA Cc1sc2ncnc(SC/C=C/c3ccccc3)c2c1C 2335869 RISHOHRSHQPKMO-RMKNXTFCSA-N 312.463 5.114 0 50 DKAA O=C(O)CCCCCCCCCCCCCCCCC(=O)O 5178630 BNJOQKFENDDGSC-UHFFFAOYSA-N 314.466 5.397 0 50 DKAA endogenous,in-man COB([C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C)[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 245204845 IAQXEQYLQNNXJC-WGSOIVSCSA-N 316.338 5.769 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257345806 JMAPHBFIBIHSIT-ZWRWFBNESA-N 302.502 5.624 0 50 DKAA Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1Cl 859416 IFCYIADEDMQLLP-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CCCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 1146423 LRNBLTMVCWRUAE-UHFFFAOYSA-N 306.453 5.335 0 50 DKAA c1ccc(-c2cnc(NC3CCCCC3)c3ccccc23)cc1 74441632 VIAPZNXIARBZBM-UHFFFAOYSA-N 302.421 5.646 0 50 DKAA C[C@@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12)OCCO3 257346121 RMMFWQIZXVCEAG-AXGBLAMUSA-N 318.501 5.162 0 50 DKAA CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O 188602 JWVSBNYGKQHTQN-UHFFFAOYSA-N 322.452 5.531 0 50 DKAA Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1 189867 NIBHFJZQUTULPX-UHFFFAOYSA-N 314.182 5.080 0 50 DKAA COc1ccccc1Nc1nc(-c2ccc(C)c(C)c2)cs1 432197 GGSZQZVWINZBQS-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA Cc1ccc(C)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 475510 IDGMRBDDKDOMDD-SOFGYWHQSA-N 320.219 5.262 0 50 DKAA c1ccc([C@H](c2cccc3ccccc23)N2CCCCC2)cc1 2160026 KOBMVVUMEZOXGX-JOCHJYFZSA-N 301.433 5.415 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@H](C)c2ccc(F)cc2)o1 5031738 KMABIVLEAYUVMA-UKRRQHHQSA-N 303.421 5.134 0 50 DKAA Clc1nc(-c2ccccc2)nc(-c2cccc3ccccc23)n1 953057841 BCJVAUGUKQWPRH-UHFFFAOYSA-N 317.779 5.012 0 50 DKAA Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(C)c1 1129660 QDLBDDHXELBKOV-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA Clc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1 1517835 NAIYVMRIKUGKNC-UHFFFAOYSA-N 306.590 5.251 0 50 DKAA in-vitro CCC(CC)C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 2880959 QOXUGKWCALWMEN-UHFFFAOYSA-N 322.408 5.178 0 50 DKAA CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 45284258 NBMMIBNZVQFQEO-UHFFFAOYSA-N 311.469 5.696 0 50 DKAA in-vitro CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 253497849 QRRJQHVSHGOFLL-FYBDHJHVSA-N 318.501 5.351 0 50 DKAA CC(C)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 441584 BILJOODLVFBBKN-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA Fc1cccc(Cl)c1COc1ccc(Cl)c2cccnc12 1067560 HEJGPCPDXTUIFO-UHFFFAOYSA-N 322.166 5.260 0 50 DKAA CCC1(CC)O[C@H](c2ccccc2Cl)Nc2ccccc21 6659351 INSRYFIQOMEUGV-QGZVFWFLSA-N 301.817 5.496 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)Cc1ccc(Cl)cc1 568758 MOWOTHYQJOBOQL-ZDUSSCGKSA-N 301.817 5.035 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@]4(CS4)[C@@]3(C)CC[C@H]12 253499509 GNGCLVAAJKWTTQ-JPDRSCFKSA-N 304.543 5.905 0 50 DKAA biogenic O=C(Nc1ccccc1)Oc1ccccc1[C@H]1C[C@H]2CC[C@H]1C2 828102529 CEXQILGQBASDRJ-MPGHIAIKSA-N 307.393 5.201 0 50 DKAA CC1(C)C(Cn2ccnc2-c2c(F)cccc2Cl)C1(C)C 1857681507 LSSITPRTZSETCB-UHFFFAOYSA-N 306.812 5.025 0 50 DKAA Cc1ccc(SC(C)(c2ccccc2)c2ccccc2)cc1 2165396 UQWPKLKZWSNKOE-UHFFFAOYSA-N 304.458 6.051 0 50 DKAA Cc1c(C=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 449260 RNGOKNYVPSWVRH-UHFFFAOYSA-N 318.203 5.117 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)c1cccc(OC(C)C)c1 464750 YGRUBGGGKNZYQW-OAHLLOKOSA-N 311.425 5.240 0 50 DKAA CC(C)(C)OC(=O)n1ccc2c(OCc3ccccc3)cccc21 15444516 LQOPUCBIIURYFX-UHFFFAOYSA-N 323.392 5.004 0 50 DKAA CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OCC 27646187 VNRWOSFYACMRHX-UCVSHGSNSA-N 306.490 6.139 0 50 DKAA in-vitro CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12 95203 JADUSYKIMZLKJN-UHFFFAOYSA-N 304.345 5.159 0 50 DKAA biogenic O=C(Oc1cccc(Cl)c1)N(c1ccccc1)c1ccccc1 152076 OBJHYLDYUULVTP-UHFFFAOYSA-N 323.779 5.677 0 50 DKAA Cc1ccccc1-c1noc(C2CCC(c3ccccc3)CC2)n1 295863 WLGUFJXMLBRNTG-UHFFFAOYSA-N 318.420 5.486 0 50 DKAA Cc1cccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)c1 4020489 FZAOGPRRUCGUHW-JOCHJYFZSA-N 312.416 5.351 0 50 DKAA CCc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1 13130225 VROWZIWQXQCYCQ-UHFFFAOYSA-N 304.418 5.521 0 50 DKAA Cc1noc2nc(-c3ccc(C(C)C)cc3)cc(C(F)(F)F)c12 20615635 OAOLXMMQDHCPKE-UHFFFAOYSA-N 320.314 5.340 0 50 DKAA CC[C@H](C)c1ccc(-c2nc3ccccc3c(C(=O)O)c2C)cc1 205228 QQZVTZPTOOQWAJ-ZDUSSCGKSA-N 319.404 5.422 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1Cl 4542362 SMFXCNKAMJMTIW-UHFFFAOYSA-N 302.805 5.416 0 50 DKAA CNc1ccc2ccccc2c1-c1c(NC)ccc2ccccc12 32275761 PXDKDUXMEHPNCO-UHFFFAOYSA-N 312.416 5.743 0 50 DKAA C[C@@H](Nc1cccc2c1N(C)CCC2)c1ccc(F)c(Cl)c1 2325829169 BCLJNUQUNGJIBB-GFCCVEGCSA-N 318.823 5.035 0 50 DKAA C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cl)cc1Cl 395481 KLQOYSUFOYERIF-ZANVPECISA-N 302.201 5.121 0 50 DKAA CCOc1ccc(NC(=O)Nc2ccccc2[C@H](C)CC)cc1 609923 XOZOWJHKHQVUHT-CQSZACIVSA-N 312.413 5.243 0 50 DKAA CCOc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)cc1 617383 CIRDGEZAPLOIRF-UHFFFAOYSA-N 323.392 5.009 0 50 DKAA c1cc2c3c(cccc3c1)C1C2C2c3cccc4cccc(c34)C12 1734553 TVMWOWUBPJVYIC-UHFFFAOYSA-N 304.392 6.068 0 50 DKAA C[C@@H]1CCCCN1c1cc(-c2ccccc2)nc2ccccc12 4541730 XLXHACQUHHKCON-MRXNPFEDSA-N 302.421 5.281 0 50 DKAA CO[C@@]1(C)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257357754 PRVNVHRUMDPKFD-OTIVAYNUSA-N 318.501 5.003 0 50 DKAA c1ccc(CSc2nc3ccccc3n2C2CCCCC2)cc1 29040 QQWUUSILBNUZRZ-UHFFFAOYSA-N 322.477 5.834 0 50 DKAA O=C(Nc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 276246 VITLOEPIWVAYFF-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA Cc1cccc(-c2noc(-c3ccccc3-c3ccccc3)n2)c1 618281 NHHNXPVTEIMVJZ-UHFFFAOYSA-N 312.372 5.379 0 50 DKAA O=C(Nc1ccccc1Sc1ccccc1)c1cccc(F)c1 2878054 HIQBACVXBSQLDA-UHFFFAOYSA-N 323.392 5.229 0 50 DKAA Cc1ccc(C)c(OCCCCOc2cccc3cccnc23)c1 2985899 DGLYZRKZRAIBQS-UHFFFAOYSA-N 321.420 5.090 0 50 DKAA Cc1ccc(NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1 4747680 OOWBOKUISHWCHF-UHFFFAOYSA-N 311.469 5.320 0 50 DKAA C[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1 5763366 HOFGFLDJURGNTP-KRWDZBQOSA-N 316.404 5.486 0 50 DKAA Cc1nc2cc(Oc3ccccc3C(F)(F)F)ccc2s1 1775982704 XHUILHBIQBKJDT-UHFFFAOYSA-N 309.312 5.416 0 50 DKAA CC1(C)C=Cc2c(nc3ccccc3c2NCc2ccccc2)C1 977956 CBZMISKYBRZYNJ-UHFFFAOYSA-N 314.432 5.442 0 50 DKAA CCCCC1CCC(C(=O)Nc2c(CC)cccc2CC)CC1 1904584 NPVISXBSVSROQN-UHFFFAOYSA-N 315.501 5.747 0 50 DKAA CC[C@H](C)NCCCCOc1cccc(Oc2ccccc2)c1 2822767 LZQGXSYZBXDUHC-KRWDZBQOSA-N 313.441 5.026 0 50 DKAA Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1 35570382 KUBSCXXKQGDPPD-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA in-vitro Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 206321 OQEDPDRPNZPSBU-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CC(C)COc1ccccc1C(=O)OC[C@H]1CCCCC1(C)C 1875357677 QTMBFCPJROZLSW-MRXNPFEDSA-N 318.457 5.095 0 50 DKAA CCOc1ccccc1Nc1cc(C)nc2ccc(Cl)cc12 71635 ORJKUMHXLOSVDC-UHFFFAOYSA-N 312.800 5.339 0 50 DKAA C[C@@H](CCC(C)(C)C)C(=O)Nc1nc(CC(C)(C)C)cs1 1875357813 XURMYBKUYDFZAA-LBPRGKRZSA-N 310.507 5.133 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(OC)c(Cl)c1 342207 BZJPSPZIXPBWPU-LBPRGKRZSA-N 317.816 5.114 0 50 DKAA C(=C/c1ccccc1)\C1=Nc2ccccc2N[C@H](c2ccccc2)C1 977182 HIJJQPUEFHMHDP-TVXVBNPNSA-N 324.427 6.029 0 50 DKAA CC(C)c1ccc(-c2c[nH]cc2C(=O)c2ccc(Cl)cc2)cc1 3105291 BIUUANSEOZXMPF-UHFFFAOYSA-N 323.823 5.690 0 50 DKAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21 252320591 CBULCJKHVYVFRM-ZOYJPBRRSA-N 313.416 5.093 0 50 DKAA CCCCC1CCC(c2noc(-c3ccccc3Cl)n2)CC1 3022782 JMOBICFMFZXACX-UHFFFAOYSA-N 318.848 5.854 0 50 DKAA c1ccc(-c2ccc(Oc3ccccc3-c3ccccc3)cc2)cc1 2173343 DLOIMPIZHSXXFH-UHFFFAOYSA-N 322.407 6.813 0 50 DKAA COc1ccc2c(c1)C(=O)CC[C@@H]2c1ccc(Cl)c(Cl)c1 860121 VSQDROARQOEEBE-GFCCVEGCSA-N 321.203 5.110 0 50 DKAA CCCCC(=O)Nc1ccccc1-c1nc2ccccc2s1 1865847 DJUCLWVRIKATPN-UHFFFAOYSA-N 310.422 5.092 0 50 DKAA Clc1ccc(-c2ccc(-c3ccc(Cl)cc3)s2)cc1 3107489 OAMKIKJEEIPWSI-UHFFFAOYSA-N 305.229 6.389 0 50 DKAA CCCCC[C@H]1O[C@H]1CCCCCCC/C=C\CCCC(=O)O 27644738 KZTLOTWHEAHQAZ-VNULFWPXSA-N 324.505 5.876 0 50 DKAA in-vitro COc1ccc(-c2ccccc2)cc1NCc1ccc(F)cc1 280078 HKWHMUZIDWZORM-UHFFFAOYSA-N 307.368 5.113 0 50 DKAA CN(CCCc1ccccc1)C1(c2cccs2)CCCCC1 5668499 QGOGOFSXGBOMML-UHFFFAOYSA-N 313.510 5.472 0 50 DKAA CCCCCC1=C/C(=C\c2cccc3ccccc23)c2ccccc21 72194423 FPESBQVTVSBBSE-OQKWZONESA-N 324.467 7.358 0 50 DKAA in-vitro CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](F)CC[C@]4(C)[C@@H]3CC[C@]12C 257357020 LOZMBXDSIFXKFD-FVVROYIQSA-N 318.476 5.493 0 50 DKAA Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)NC1CCCCC1 169695 OCCKDIBWNOAAIN-OAHLLOKOSA-N 314.473 5.130 0 50 DKAA C[C@H](SCc1ccccc1)C(=O)Nc1cccc2ccccc12 443852 HUNXEBPDLSMSNV-HNNXBMFYSA-N 321.445 5.100 0 50 DKAA Cc1ccsc1[C@@H]1CCCCCN1C(=O)Nc1ccccc1 15866957 NVQMRXJSKQMIIY-INIZCTEOSA-N 314.454 5.206 0 50 DKAA COc1ccc2c(c1)cc(-c1ccccc1)n2Cc1ccccc1 71770578 SMWVIZDQEUBWEK-UHFFFAOYSA-N 313.400 5.365 0 50 DKAA CCC[C@H](C)N(C)C(=O)Nc1c(CC)ccc(Cl)c1CC 170620667 NNUMONMZDONLRR-LBPRGKRZSA-N 310.869 5.117 0 50 DKAA Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)cc1 304076 BOBDKFBTNMDFBX-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)Sc1ccc(Cl)cc1 397743 KVAMLLUKWPLORR-UHFFFAOYSA-N 312.221 5.626 0 50 DKAA O=C(CC1CCCCC1)Nc1ccc(Nc2ccccc2)cc1 858873 ORCWTQNCJLNTDQ-UHFFFAOYSA-N 308.425 5.339 0 50 DKAA Clc1ccc2c([C@@H](c3ccccc3)N3CCCC3)c[nH]c2c1 1775971214 PGFNPVRMQGDQIP-LJQANCHMSA-N 310.828 5.007 0 50 DKAA CC(C)c1ccc(-c2csc(N3CC[C@@H](C)[C@H](C)C3)n2)cc1 2325866361 IHUMEFHXAJROHF-HUUCEWRRSA-N 314.498 5.416 0 50 DKAA CCN(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 396826 UJMJKMUWDRRMKT-UHFFFAOYSA-N 309.196 5.052 0 50 DKAA CC[C@@H](C)c1ccc(OCCCOc2cccc(OC)c2)cc1 4702084 PKZDXJAVEAVWNT-MRXNPFEDSA-N 314.425 5.057 0 50 DKAA CC(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3s2)cc1 685944223 DDVMJSGCOUMJGN-KPKJPENVSA-N 322.477 5.656 0 50 DKAA C[C@@H]1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21 87800 LQKJXRPYHZROCI-CQSZACIVSA-N 324.449 5.284 0 50 DKAA O=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 305601 VEEWKCMOSLQTBT-UHFFFAOYSA-N 315.583 5.038 0 50 DKAA CC(C)c1nc2ccccc2n1Cc1c(F)cccc1Cl 615628 SJZORBUTTVPBTH-UHFFFAOYSA-N 302.780 5.001 0 50 DKAA Brc1cc2c3ccccc3n3c4ccccc4c(c1)c23 114736831 HJZQSJLJBZFEDS-UHFFFAOYSA-N 320.189 5.599 0 50 DKAA CC(C)(C)c1ccc(NC(=O)Nc2ccc3ccccc3n2)cc1 152685 NUWKCHPZWLXBCH-UHFFFAOYSA-N 319.408 5.176 0 50 DKAA CC1(C)CCc2nc3sc(-c4ccccc4)c(N)c3cc2C1 337243 BCRUDHHSOMBJRT-UHFFFAOYSA-N 308.450 5.060 0 50 DKAA c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1 1758651 SXWIAEOZZQADEY-UHFFFAOYSA-N 306.408 6.688 0 50 DKAA in-vitro CCOc1ccc(OCCCSc2ccc(Cl)cc2)cc1 2983859 GDUFCJPUGNYEFO-UHFFFAOYSA-N 322.857 5.300 0 50 DKAA O=C(Nc1ccc2c(c1)sc1ccccc12)c1ccccc1 400023 KXCVINUNEBNWKN-UHFFFAOYSA-N 303.386 5.307 0 50 DKAA O=C(Nc1ccccc1)Nc1ccc(/C=C/c2ccccc2)cc1 439391 MACRUAXPRZRDLA-VAWYXSNFSA-N 314.388 5.501 0 50 DKAA O=C(Nc1ccc(Cl)cc1F)c1ccc(Cl)c(Cl)c1 476723 SBRDLBVJPLBZHT-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA O=C(O)c1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1 65354352 WGBZTDFGSQRMFV-UHFFFAOYSA-N 301.556 5.012 0 50 DKAA in-vitro Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)oc2ccccc12 458619 REZZPKONYFSADK-UHFFFAOYSA-N 320.175 5.300 0 50 DKAA CCc1cccc(CC)c1NC(=O)Nc1cc(Cl)ccc1C 398134 JVCBGCNTWMWELY-UHFFFAOYSA-N 316.832 5.417 0 50 DKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)CC(C)C)c3)nc2c1 618757 LZOQCJFHQQCRRC-UHFFFAOYSA-N 322.408 5.096 0 50 DKAA CCc1ccc([C@@]2(C)CC(C)(C)c3ccc(CC)cc3O2)c(O)c1 2173671 HSFAZYGPTTXFGZ-JOCHJYFZSA-N 324.464 5.493 0 50 DKAA FC(F)(F)Oc1ccc(-c2ccc(Br)cc2)cc1 2540158 SOJDIXJKGSONDR-UHFFFAOYSA-N 317.104 5.015 0 50 DKAA in-vitro CC[C@H]1CC[C@H](CC)P1CCP1[C@@H](CC)CC[C@@H]1CC 2572354 QOLRLVPABLMMKI-XSLAGTTESA-N 314.434 6.652 0 50 DKAA CCCCc1cc(=O)oc2cc(OCC=C(C)C)c(Cl)cc12 4803685 CLCDIRSYBCVLTJ-UHFFFAOYSA-N 320.816 5.134 0 50 DKAA biogenic COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=C[C@@H]3CC[C@@H]12 5440495 MARRJGBPDCCAEK-FSAOVCISSA-N 318.501 5.375 0 50 DKAA in-vitro CCOc1ccccc1C(=O)Nc1ccccc1-c1ccccc1 467188 ASYNJFFZTCDQLF-UHFFFAOYSA-N 317.388 5.005 0 50 DKAA O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 1233994 UAAUZMDWJGNYMH-UHFFFAOYSA-N 321.807 5.111 0 50 DKAA c1ccc(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)cc1 4785146 MPAHDNFCERDKSX-OAQYLSRUSA-N 315.441 6.045 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H]1CCCC(=O)O1 5192559 QZMAEYDIHWEEAF-JGKLHWIESA-N 302.458 5.667 0 50 DKAA in-vitro CCc1ccccc1Nc1nc(-c2ccc(OC)cc2)cs1 73658 UNSPPYDCXDURCT-UHFFFAOYSA-N 310.422 5.125 0 50 DKAA Clc1ccc(-c2csc(Nc3cccnc3)n2)cc1Cl 384217 LLBYDZYQNWEDBX-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA Cc1c(Cl)cccc1Nc1nc(-c2ccccc2)cs1 2824260 MJZFQUNHZJYFAF-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CC(C)SCCCCCOc1ccc(Br)cc1 3106048 YUSDQZAATLXFFY-UHFFFAOYSA-N 317.292 5.140 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)NCCc2ccccc2Cl)o1 22077620 URHPKYXPRQPUHJ-CQSZACIVSA-N 319.876 5.130 0 50 DKAA OC1(c2cccc3ccccc23)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 247716861 NVEZUGIDBGDULK-UGESXGAOSA-N 320.476 5.654 0 50 DKAA Cc1cc(Cl)cc(Cl)c1Oc1ccc(C(F)(F)F)cn1 471230 UTFFUEBCHWOAIV-UHFFFAOYSA-N 322.113 5.508 0 50 DKAA c1ccc2c3c(ccc2c1)OCOc1ccc2ccccc2c1C3 970517 BKSTYBMRSVNGGB-UHFFFAOYSA-N 312.368 5.313 0 50 DKAA CC[C@H](C)N(C(=O)c1cc(Cl)ccc1Cl)[C@H](C)CC 16225747 JAIKSOZXPGVYRA-PHIMTYICSA-N 302.245 5.033 0 50 DKAA Cc1cc(C)cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 496455 DWXCQFPXHXZGMO-UHFFFAOYSA-N 316.404 5.299 0 50 DKAA CC(C)(C)NCCCCOc1c(Cl)cc(Cl)cc1Cl 2932042 ZTMHTEAEOQZQEP-UHFFFAOYSA-N 324.679 5.194 0 50 DKAA Clc1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2)n1 642772097 KTTRHLOWOKRRKS-UHFFFAOYSA-N 317.779 5.012 0 50 DKAA CCc1nn(C)cc1N[C@@H](CCC(C)C)c1ccc(Cl)cc1 2325822302 PPMKODXBARCZRA-KRWDZBQOSA-N 319.880 5.225 0 50 DKAA CSc1ccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 126726 OYMMKHVRBQLFPJ-GOSISDBHSA-N 319.429 5.036 0 50 DKAA Cc1cccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1C 460242 SVZQKGGFFOXHEA-CYBMUJFWSA-N 319.857 5.076 0 50 DKAA Cc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)c(C)c1 72240707 FLPQAISRKOZNPU-UHFFFAOYSA-N 317.314 5.009 0 50 DKAA C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C 169746708 BOJSDHZZKKYWAS-UHFFFAOYSA-N 320.850 5.102 0 50 DKAA in-vitro Cc1cccc(C2N(c3ccccc3)CCN2c2ccccc2)c1 1807034 HCGCKRLGUUXTAB-UHFFFAOYSA-N 314.432 5.020 0 50 DKAA CCc1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)cc1 4542570 OMRCVMBSSWALBY-UHFFFAOYSA-N 316.448 5.455 0 50 DKAA Cc1n[nH]c(-c2ccccc2)c1Sc1ccc(Cl)cc1 5062125 RYCPBVZPROEGIM-UHFFFAOYSA-N 300.814 5.190 0 50 DKAA CC[C@H]1CC[C@H](c2ccc(-c3ccc(F)c(F)c3)cc2)CC1 253533693 TYZNCUASDJPXMP-SHTZXODSSA-N 300.392 6.316 0 50 DKAA in-vitro C[C@@H](C1CC1)N(C(=O)Nc1ccccc1Cl)c1ccccc1 283628 ZNYFZRXXIMUFFE-ZDUSSCGKSA-N 314.816 5.177 0 50 DKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)OC1CCCCC1 395318 VYPYSOSLPKORRM-UHFFFAOYSA-N 322.619 5.528 0 50 DKAA CCCCN(CCCC)C(=O)c1ccc(Cl)cc1Cl 1687410 CUGOVCGHCSBHOJ-UHFFFAOYSA-N 302.245 5.036 0 50 DKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)OC1CCCCC1 4776409 WJRDIYLGNBPHDS-UHFFFAOYSA-N 321.726 5.240 0 50 DKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2ccccc12 5005135 VOIVROKOYJPRHE-JLHYYAGUSA-N 307.780 5.145 0 50 DKAA CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496295 JBSCUHKPLGKXKH-UMIKWQAVSA-N 320.473 5.428 0 50 DKAA endogenous,in-man Clc1cccc(Cl)c1CN1CCCC[C@H]1c1cccnc1 22023293 BQXLVDZMZSGAKX-KRWDZBQOSA-N 321.251 5.116 0 50 DKAA Cc1nccc(-c2ccccc2)c1-c1nc(C(F)(F)F)cs1 72447051 GNUCKQHBPVVZAR-UHFFFAOYSA-N 320.339 5.199 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCCC=CCC[C@H]32)cc1C 585091371 YNYJWHKSWOEMFB-AERCQKQUSA-N 323.480 5.571 0 50 DKAA CCCCC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCC(=O)O 4546682 KATOYYZUTNAWSA-VBLHFSPLSA-N 320.473 5.188 0 50 DKAA in-vitro CN(C)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1 5140582 RKUHKZXJHGGGSK-UHFFFAOYSA-N 317.457 5.525 0 50 DKAA O=C1Nc2ccc(F)cc2/C1=C/c1cccc(-c2cccs2)c1 602993624 ANVYRGPIFAPBMO-YBEGLDIGSA-N 321.376 5.047 0 50 DKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 117931 FXACSMXPKVBIMF-UHFFFAOYSA-N 308.764 5.226 0 50 DKAA Cc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1 454206 NAPLFHFTRPIGJV-XMHGGMMESA-N 317.388 5.076 0 50 DKAA Cc1ccc(COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 2165927 BIIXFKVEMBIEIQ-UHFFFAOYSA-N 310.481 6.288 0 50 DKAA Oc1nc(-c2cccc(C(F)(F)F)c2)sc1-c1ccccc1 8729861 WASXEFAKRSPYPU-UHFFFAOYSA-N 321.323 5.202 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)cc1 252320715 PFQCFTZKGNRILD-NUPBTOGNSA-N 309.453 5.262 0 50 DKAA Cc1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1 445301 JVMMUVMWGYPBCH-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA Cc1ccc(SCCCCCCCCCCC(=O)O)cc1 3130415 BKWIHFYZIYMQHS-UHFFFAOYSA-N 308.487 5.683 0 50 DKAA C[C@H]1CCCC[C@@H]1c1nc(-c2ccccc2)nc2ccccc12 4541737 DFKCZTOBOYQYCU-RDJZCZTQSA-N 302.421 5.591 0 50 DKAA CCC(C)(C)C1CCC(NC(=O)Nc2ccc(C)c(F)c2)CC1 13320296 XRMLVCZOEPIVAW-UHFFFAOYSA-N 320.452 5.251 0 50 DKAA CCCCC1(OC(=O)Nc2ccc(Cl)cc2)CCCCC1 22588906 VWXMSSMKRYZSIZ-UHFFFAOYSA-N 309.837 5.782 0 50 DKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 245189241 FSWZOZXLWVWJAH-OPMHRUBESA-N 320.467 6.845 0 50 DKAA Cc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 197374 PHVARAHVSVEYIF-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CCc1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 375474 XZVBNTQIEUURJS-VQHVLOKHSA-N 320.219 5.208 0 50 DKAA CC[C@@H](C)c1ccccc1OC(=O)Nc1cccc2ccccc12 401493 KCSFPNJPSYMYFJ-OAHLLOKOSA-N 319.404 5.964 0 50 DKAA CCCCCc1cc(O)c2c(c1)O[C@](C)(CCC=C(C)C)C=C2 1531363 UVOLYTDXHDXWJU-OAQYLSRUSA-N 314.469 6.036 0 50 DKAA biogenic,in-vitro Cc1ccc(NC(=O)NC2CCCCCCCCCCC2)cc1 1891477 LPOYBNAFZAJWNY-UHFFFAOYSA-N 316.489 5.790 0 50 DKAA O=C(NC1CCCCCCC1)C(c1ccccc1)c1ccccc1 2954825 JQFBMNFSSOPXOH-UHFFFAOYSA-N 321.464 5.048 0 50 DKAA CCCCC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(=O)O 4655404 DBWQSCSXHFNTMO-ZZMPYBMWSA-N 320.473 5.428 0 50 DKAA endogenous,in-man c1ccc(C2N(c3ccccc3)CCCN2c2ccccc2)cc1 22205510 UUXMIDQHSSHBIY-UHFFFAOYSA-N 314.432 5.102 0 50 DKAA CN(CCC(C)(C)C)[C@H]1CCCC[C@@H]1N(C)CCC(C)(C)C 44075626 VGCWVKVNKNXOGZ-ROUUACIJSA-N 310.570 5.034 0 50 DKAA in-vitro C[C@@H](CCSc1ccccc1)C1=C[C@]2(C)C[C@H]2CC(C)(C)C1 71785987 ZHQINRTVDUPJPE-YRISNDGFSA-N 314.538 6.578 0 50 DKAA Cc1ccc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 399422 MZCCKMSNTIGBIC-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)c(C)c1 2958283 HQZUTAMWXWCSBQ-UHFFFAOYSA-N 319.857 5.078 0 50 DKAA CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 3792789 SHGAZHPCJJPHSC-XFYACQKRSA-N 300.442 5.603 0 50 DKAA endogenous,fda Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 36620894 VMBITBQXYAGZHN-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA Clc1cccc(Cl)c1Nc1nc(-c2ccccc2)cs1 1497958 GWAXTXAOJBGAAN-UHFFFAOYSA-N 321.232 5.861 0 50 DKAA Cc1cccc(Nc2ccc(Nc3cccc(C)c3C)cc2)c1C 117538897 WAQPDYDRPQTELB-UHFFFAOYSA-N 316.448 6.407 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(F)(F)CC[C@@]43C)[C@H]1CCC2=O 254290028 UGAVSMLZIMELFE-VPYMBIKWSA-N 310.428 5.234 0 50 DKAA O=C(Cc1ccc(Cl)cc1)n1c2c(c3ccccc31)CCCC2 456630 SWVPRYWXGHMODD-UHFFFAOYSA-N 323.823 5.056 0 50 DKAA Cc1ccc(C(C)C)c(OCCCCN2CCCCCC2)c1 2839096 COLMPZWLXIBKBQ-UHFFFAOYSA-N 303.490 5.153 0 50 DKAA Cc1ccc(C(=C(Cl)Cl)c2ccc(C)c(C)c2)cc1C 3129712 LENQTOZSICXOAV-UHFFFAOYSA-N 305.248 6.115 0 50 DKAA CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O 8860490 XSXIVVZCUAHUJO-HZJYTTRNSA-N 308.506 6.665 0 50 DKAA endogenous,in-man C[C@@]12N=N[C@@](c3ccccc3)([C@@H]3CC[C@H]31)[C@]2(C)Cc1ccccc1 253590018 PADNZVDIAXXCGO-LMYCIYFBSA-N 316.448 5.395 0 50 DKAA CC(C)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 615629 ARPXUPLOJYYHKA-UHFFFAOYSA-N 319.235 5.515 0 50 DKAA CC(C)c1c(-c2ccccc2)sc(-c2ccccc2)c1C(C)C 3107518 YBBGSBKKSLVQHC-UHFFFAOYSA-N 320.501 7.329 0 50 DKAA O=C(Nc1cccc(F)c1)N1CCCCC[C@@H]1c1cccs1 15867155 YECBJZYXXLKMKD-OAHLLOKOSA-N 318.417 5.036 0 50 DKAA CCN(Cc1ccccc1)c1cc(C)c2ccc(Cl)cc2n1 23550234 XWGKYDSLKKORBV-UHFFFAOYSA-N 310.828 5.223 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 406749 BMOXQIYREFBLPT-GFCCVEGCSA-N 302.805 5.498 0 50 DKAA CC(C)N(Cc1ccccc1)C(c1ccccc1)c1ccccc1 2165402 BSJOUDQYCYZHPW-UHFFFAOYSA-N 315.460 5.687 0 50 DKAA C=CCOc1c(C)cc(-c2cc(C)c(OCC=C)c(C)c2)cc1C 113904711 IWKVXLRKVGISRL-UHFFFAOYSA-N 322.448 5.717 0 50 DKAA Cc1cc(C)c(-c2csc(Nc3ccc(F)cc3)n2)cc1C 2325720321 GAXJULHSBNDNFI-UHFFFAOYSA-N 312.413 5.618 0 50 DKAA c1ccc(-c2cnn3c(-c4cccc5ccccc45)ccnc23)cc1 67631084 FUIJPCCRQFUVJZ-UHFFFAOYSA-N 321.383 5.217 0 50 DKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(CN5CCCCC5)(C4)C2)C3)cc1 100495781 LNLUNHMRLCSDEC-LHAJZYKRSA-N 323.524 5.319 0 50 DKAA Clc1ccc(-c2csc(NCc3ccccc3)n2)cc1 190375 QQDAIBUEPKCZLS-UHFFFAOYSA-N 300.814 5.076 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 1086622 IWYKUZCHZFIUFS-UHFFFAOYSA-N 303.405 5.390 0 50 DKAA CCCC[Sn](F)(CCCC)CCCC 169869831 DFNPRTKVCGZMMC-UHFFFAOYSA-M 309.057 5.302 0 50 DKAA C[C@@H](c1ccccc1)c1ccc(Oc2nncc3ccoc23)cc1 1875256862 HHKUEPJJGPCHLA-AWEZNQCLSA-N 316.360 5.167 0 50 DKAA c1ccc(Oc2cccc(CN3CCC[C@H]4CCCC[C@@H]43)c2)cc1 6667517 XKNVBYIFCUFQJA-KNQAVFIVSA-N 321.464 5.634 0 50 DKAA CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC 3940885 MASYAWHPJCQLSW-ZIAGYGMSSA-N 320.432 5.173 0 50 DKAA biogenic,in-vitro Cc1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 39959754 KDRHRQRRUUVVOQ-LJQANCHMSA-N 318.445 5.412 0 50 DKAA C[C@@H]1CCC[C@@H](C)N1CCC=C(c1ccccc1)c1ccccc1 96027798 UOSLRCMDNGAFDM-WOJBJXKFSA-N 319.492 5.771 0 50 DKAA Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 98071611 NXXCFTVMLJUOGO-UHFFFAOYSA-N 319.351 5.804 0 50 DKAA CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3CCCC[C@@]32C)[C@H]2CCC[C@]12C 254800798 ZQBFWOXZHQOBBR-GMSFPVLESA-N 318.501 5.351 0 50 DKAA CO[C@@]1(C)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257357753 PRVNVHRUMDPKFD-NBUKQQEXSA-N 318.501 5.003 0 50 DKAA O=C(Nc1cccc2ccccc12)c1scc2c1CCCC2 90984 LJVXCEGXDZGWKG-UHFFFAOYSA-N 307.418 5.032 0 50 DKAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1cccc(Cl)c1Cl 396428 VLHIQHJBOHZZSP-BXKDBHETSA-N 302.201 5.121 0 50 DKAA C[C@H]1CCCC[C@@H]1OC(=O)Nc1cc(Cl)ccc1Cl 396625 ZKFDJRAIQGNOEE-ZANVPECISA-N 302.201 5.121 0 50 DKAA CC(C)n1c(-c2cccc(Br)c2)nc2ccccc21 452628 KWZNOXAEZXXOKX-UHFFFAOYSA-N 315.214 5.047 0 50 DKAA Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1C 2890143 HJMWCTQJAZHMRK-UHFFFAOYSA-N 316.809 5.391 0 50 DKAA C=C1c2cc(C)ccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 169730 BZDGKJIFRUIGMM-UHFFFAOYSA-N 319.191 5.325 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1cc(Cl)ccc1OC 318474 LJCDDXWYDQMZLX-LBPRGKRZSA-N 317.816 5.114 0 50 DKAA Cc1cc2c(cc1C1OCC(C)(C)CO1)C(C)(C)CCC2(C)C 3122369 YOYVJJQNYRHMLK-UHFFFAOYSA-N 316.485 5.416 0 50 DKAA CC(C)SCCCCCCOc1ccccc1C(C)(C)C 3106043 LZKQPMUMZZKFRP-UHFFFAOYSA-N 308.531 6.065 0 50 DKAA CCc1ccc(-c2cc(NC(CC)CC)c3ccccc3n2)cc1 4542547 GBBVCWYYZZOTTB-UHFFFAOYSA-N 318.464 6.065 0 50 DKAA Cc1cc2c(cc1C)[C@H](c1cccc(Cl)c1Cl)CC(=O)N2 36512 PKCNIDXYIUIOSK-LBPRGKRZSA-N 320.219 5.084 0 50 DKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCCC1 3017330 SHXMAHYHZQJCJF-UHFFFAOYSA-N 315.800 5.261 0 50 DKAA CN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)cc1 248021389 FMGWLRGHPXVIMS-BURNTYAHSA-N 311.469 5.109 0 50 DKAA biogenic Cc1cccc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl 397968 YUWWVGXBITVQJQ-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1 555047 BYYVZOMOKYLCOR-ZDUSSCGKSA-N 319.857 5.076 0 50 DKAA Clc1ccc(-c2ccc(/C=C\c3nc4ccccc4o3)o2)cc1 22064979 MMZWILCIMGEHEH-BENRWUELSA-N 321.763 5.912 0 50 DKAA CCC(C)(C)c1ccc(Oc2ncnc(-c3ccccc3)n2)cc1 1875335992 OLSMMALNMQYVHE-UHFFFAOYSA-N 319.408 5.019 0 50 DKAA Cn1c2ccccc2n2cc(-c3ccc(-c4ccccc4)cc3)nc12 255128 LEVSCTWIUSUVJT-UHFFFAOYSA-N 323.399 5.160 0 50 DKAA O=C(CCC1CCCCC1)Nc1ccc(Nc2ccccc2)cc1 311794 VPAUYYQWWCCZJN-UHFFFAOYSA-N 322.452 5.729 0 50 DKAA O=C(O)CCCCCCCCCCCCSc1ccccc1 4566900 UKWPHHUDOBNVCS-UHFFFAOYSA-N 322.514 6.154 0 50 DKAA CCCCc1ccc([C@@H](C)C(=O)OCc2ccc(F)cc2)cc1 1875361673 YTARYGYMXBWOPM-OAHLLOKOSA-N 314.400 5.015 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)c1cc(Cl)ccc1Cl 442593 KSRMOYQCZIRKOF-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Fc1ccc(Nc2ncc(-c3ccc(Cl)cc3)s2)cc1 39192 LISFPJLIFCXQCA-UHFFFAOYSA-N 304.777 5.346 0 50 DKAA ClC1(Cl)C[C@]12CCCCCC[C@]21CC1(Cl)Cl 71786037 KTWPBKOGZHKLQD-UWVGGRQHSA-N 302.072 5.469 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(F)(F)CC[C@@]43C)[C@@H]1CCC2=O 257346182 UGAVSMLZIMELFE-GZHKEPGYSA-N 310.428 5.234 0 50 DKAA O=C(/C=C/c1cccc2ccccc12)Nc1ccccc1Cl 45831 CERNSVYGLHBSIN-OUKQBFOZSA-N 307.780 5.145 0 50 DKAA Cc1cccc(NC(=O)Nc2ccc(Nc3ccccc3)cc2)c1 398473 KSEDANBGHXIYCI-UHFFFAOYSA-N 317.392 5.383 0 50 DKAA CSc1ccc(NC(=O)Nc2cc(C)ccc2Cl)cc1 399716 XHAZTGUHHIUXIX-UHFFFAOYSA-N 306.818 5.014 0 50 DKAA CCCCOc1ccc(CN2CCC[C@H]3CCCC[C@@H]32)cc1 4989112 KDUKYMOEZIVCGG-QUCCMNQESA-N 301.474 5.020 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2ccc(C)c(Cl)c2)cc1C 398846 WDKNYEBTBMRNGK-UHFFFAOYSA-N 302.805 5.218 0 50 DKAA Clc1ccc(-c2cn3c(n2)sc2cc(Cl)ccc23)cc1 3877642 BXTCCMCYRNUSRE-UHFFFAOYSA-N 319.216 5.523 0 50 DKAA Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c(C)c1 434292 HQCHBPXDWXTYKH-CYBMUJFWSA-N 319.857 5.076 0 50 DKAA Clc1ccc(CSc2nc3ccccc3o2)cc1Cl 454594 NOPPNQNDPWEEHH-UHFFFAOYSA-N 310.205 5.427 0 50 DKAA Cc1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1Cl 2815062 VUXFJFSEYZQUNN-UHFFFAOYSA-N 320.628 5.269 0 50 DKAA CCCCCC[C@H](C)[P@@](=O)(OCCCC)c1ccccc1 3136918 PKTTXDICFIZLNI-LAUBAEHRSA-N 310.418 5.766 0 50 DKAA O=NN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 3877731 CDYCULTXGGGRCP-IBGZPJMESA-N 323.440 5.063 0 50 DKAA CCn1c2ccccc2c2cc(CNc3ccc(C)cc3)ccc21 3998586 BYCPWTGMGKGTCJ-UHFFFAOYSA-N 314.432 5.735 0 50 DKAA CCOc1ccccc1Nc1nc(-c2cccs2)cs1 268934 XIXMRDCUDPSRAR-UHFFFAOYSA-N 302.424 5.014 0 50 DKAA COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 440728 YTKFNEPAIIEGQH-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O 3872430 XSXIVVZCUAHUJO-AVQMFFATSA-N 308.506 6.665 0 50 DKAA CC(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1 5559548 GROWDUHTXQKUEX-UHFFFAOYSA-N 320.461 5.772 0 50 DKAA COc1cccc2c(C)cc(N[C@@H]3CCCc4ccccc43)nc12 23633930 KNRGMPDWTQZYGF-GOSISDBHSA-N 318.420 5.041 0 50 DKAA Fc1ccc(Br)cc1Cc1cc2ccccc2s1 113222386 IKGTVOQAJKYBGO-UHFFFAOYSA-N 321.214 5.394 0 50 DKAA in-vitro C[Si](C)(C)C[C@H](OC(=O)Nc1ccccc1)c1ccccc1 169820066 PCZNEQMYGIVNFB-KRWDZBQOSA-N 313.473 5.315 0 50 DKAA C(=C/[C@@H]1C(c2ccccc2)=NN[C@H]1c1ccccc1)\c1ccccc1 670431514 SBVZPGUSVXOCDH-IRAQTCESSA-N 324.427 5.065 0 50 DKAA Fc1ccccc1Nc1ncnc2scc(-c3ccccc3)c12 149259 FPUPCAIQJHDUQD-UHFFFAOYSA-N 321.380 5.241 0 50 DKAA FC(F)(F)C1(C(F)(F)F)Nc2ccccc2-c2ccccc21 604221832 YKRBALLIBXCYLK-UHFFFAOYSA-N 317.232 5.099 0 50 DKAA O[C@@H]1CCCc2c1[nH]c1ccc(C34CC5CC(CC(C5)C3)C4)cc21 4350569 HISFEXXIRKLTOC-FUVRYZOOSA-N 321.464 5.005 0 50 DKAA CCCOC(=O)c1c(N)sc2c1CCCCCCCCCC2 5793529 OQJYPWIEDHASEQ-UHFFFAOYSA-N 323.502 5.117 0 50 DKAA CC(C)CCC[C@@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 6023150 CNBFYKDKUSSGQE-LLVKDONJSA-N 317.260 5.330 0 50 DKAA Cc1cc(C)cc(Nc2nc(C(F)(F)F)nc3ccccc23)c1 72240710 IKIIPSPLRUGYFU-UHFFFAOYSA-N 317.314 5.009 0 50 DKAA c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1 613707 WGFWVQXFCMPBPC-UHFFFAOYSA-N 303.390 5.102 0 50 DKAA CC[C@H](C)c1ccc(OCCCOc2ccc(OC)cc2)cc1 2984375 IQHMSPKQESNDQY-INIZCTEOSA-N 314.425 5.057 0 50 DKAA CCn1c2ccccc2c2cc(CNc3ccc(F)cc3)ccc21 4007892 JNWKCAQYVLONAB-UHFFFAOYSA-N 318.395 5.566 0 50 DKAA C[C@H](c1ccccc1)n1c(/C=C/c2ccco2)nc2ccccc21 4136441 YFAQKOURSUQTBP-FIFPYPGSSA-N 314.388 5.409 0 50 DKAA CCCSc1ccccc1C(=O)Nc1ccccc1Cl 6728698 LRTZHJXPDOAIRI-UHFFFAOYSA-N 305.830 5.094 0 50 DKAA C[n+]1c(/C=C/c2c(Cl)cccc2Cl)ccc2ccccc21 25691895 VDDOEHLSGGZPRC-VAWYXSNFSA-N 315.223 5.142 0 50 DKAA O=C(Nc1ccc(F)c(Cl)c1)Nc1cccc2ccccc12 182113 YOWZQOYYCPMWAZ-UHFFFAOYSA-N 314.747 5.276 0 50 DKAA S=c1nc(-c2ccccc2)n(C2CCCCC2)c2c1CCCC2 350412 JVUNPDDMCVWNNT-UHFFFAOYSA-N 324.493 5.664 0 50 DKAA O=C(Nc1cccc(Cl)c1)Oc1ccc(Cl)c(Cl)c1 398452 SXJAKIKHUWTRIF-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=C(Nc1cccc(Cl)c1)Oc1cc(Cl)ccc1Cl 398597 MVSAGYJTKXZXQR-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA COc1ccc(-c2cc(C(C)=O)c(Nc3ccccc3)s2)cc1 2916381 JOPHVIJSBIOIKW-UHFFFAOYSA-N 323.417 5.370 0 50 DKAA c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 63591195 BKQXUNGELBDWLS-UHFFFAOYSA-N 318.419 6.050 0 50 DKAA in-vitro O=C(Oc1cccc2ccccc12)c1ccc(Cl)cc1Cl 287710 QRCUPXAWZNCBOE-UHFFFAOYSA-N 317.171 5.366 0 50 DKAA CCCCc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12 4725138 YELVOOSBKZTSTN-UHFFFAOYSA-N 322.404 5.023 0 50 DKAA CSc1ccc2c(c1)[C@@H](NC1CC(CC(C)(C)C)C1)CCO2 2325828751 QDDCRWUPYHRHCV-KVULBXGLSA-N 319.514 5.037 0 50 DKAA CCn1c2ccccc2c2cc(CN3CCC[C@H](C)C3)ccc21 1227983 UEEBUAJMNRUEMM-INIZCTEOSA-N 306.453 5.046 0 50 DKAA O=C(c1cc2cc3ccccc3nc2s1)c1ccccc1Cl 4053812 YMVQQAIMBSQYIM-UHFFFAOYSA-N 323.804 5.334 0 50 DKAA Cc1ccc(F)c(NC(=O)c2ccccc2-c2ccccc2)c1 4841179 VMCYGRRXZUKSJQ-UHFFFAOYSA-N 305.352 5.053 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)NCCc2ccccc2Cl)o1 22077617 URHPKYXPRQPUHJ-AWEZNQCLSA-N 319.876 5.130 0 50 DKAA Cc1cc2c(cc1C)C1c3ccccc3C2c2cc(C)c(C)cc21 71782686 XXOCXKSAMOGECC-UHFFFAOYSA-N 310.440 5.907 0 50 DKAA C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 100317672 VLGWZYVMPSHACZ-NRFANRHFSA-N 323.399 5.092 0 50 DKAA Cc1ccc(C(=O)C[C@H](Nc2ccccc2)c2ccccc2)cc1 196184475 GNOKVQZWFHXTOO-NRFANRHFSA-N 315.416 5.421 0 50 DKAA Cc1cc(-c2csc(Nc3ccc(F)cc3)n2)cc(C)c1F 2325824070 NYNFHXRHKTUSJG-UHFFFAOYSA-N 316.376 5.449 0 50 DKAA CCCCCC[C@H](C)[P@](=O)(OCCCC)c1ccccc1 3136916 PKTTXDICFIZLNI-UWJYYQICSA-N 310.418 5.766 0 50 DKAA CCCCN(CCCC)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 136613470 LKTJGVWHXYHFIU-WSTZPKSXSA-N 309.538 5.120 0 50 DKAA O[C@]1(c2cccc3ccccc23)[C@@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21 247716846 NVEZUGIDBGDULK-GTWWNFFPSA-N 320.476 5.654 0 50 DKAA Cc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1 71782745 JUIUSPLMFQGGKS-UHFFFAOYSA-N 316.488 6.093 0 50 DKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 1184006 XMMKFQFKVQLMMZ-LJQANCHMSA-N 321.464 5.004 0 50 DKAA Cc1ccc(SCCC(=O)c2ccc3ccccc3c2)cc1 2519799 MLNILSSJKYWFNS-UHFFFAOYSA-N 306.430 5.513 0 50 DKAA CCc1cc(C)cc(OC(=O)Nc2cc(Cl)ccc2C)c1 4771224 LYXLSIACWCSKLL-UHFFFAOYSA-N 303.789 5.130 0 50 DKAA CCCOc1ccc(-c2ccc(-c3noc(CCC)n3)cc2)cc1 4679025 NEGPRMUBUZEPSF-UHFFFAOYSA-N 322.408 5.145 0 50 DKAA Cc1c(O)c2ccccc2c2sc(C(=O)c3ccccc3)cc12 22018913 AJTIDQNASCUSJC-UHFFFAOYSA-N 318.397 5.300 0 50 DKAA Cc1cc(C)nc(NC(=O)c2csc(C3CCCCC3)c2)c1 2325869329 JKVHDXNJVCVNFJ-UHFFFAOYSA-N 314.454 5.060 0 50 DKAA CCc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cs1 2795104 CBDILKMBRVFROO-UHFFFAOYSA-N 315.482 5.810 0 50 DKAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2ccc(Cl)cc2)c1 2963458 FBURUEUQDYXEGS-HXUWFJFHSA-N 309.733 5.271 0 50 DKAA Clc1ccc2c(NCc3ccccc3Cl)ccnc2c1 6579616 BKWYYORQEMZFMX-UHFFFAOYSA-N 303.192 5.154 0 50 DKAA Brc1ccccc1/C=C\c1ccc2ccccc2c1 71787027 RUYYQINOUNYYSU-BENRWUELSA-N 309.206 5.773 0 50 DKAA C[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 304047 DIRPUEPTKIAFPD-LLVKDONJSA-N 308.208 5.126 0 50 DKAA O=C(CC1CCCCC1)Nc1ccc(OCc2ccccc2)cc1 859263 XEBYRNURNMQXHD-UHFFFAOYSA-N 323.436 5.175 0 50 DKAA CC(C)(C)c1cc(CN2CCCCCC2)cc(C(C)(C)C)c1O 2023784 LCPBHCJDIYPASC-UHFFFAOYSA-N 317.517 5.363 0 50 DKAA Fc1ccccc1OCCn1c2ccccc2c2ccccc21 2992776 MSSALMWOIFQGAU-UHFFFAOYSA-N 305.352 5.013 0 50 DKAA O=C(C[C@@H](Nc1ccccc1)c1ccc(F)cc1)c1ccccc1 35144 FAWMISIYPNOEPQ-HXUWFJFHSA-N 319.379 5.252 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1 374239 KJWJPMZTJASECW-LBPRGKRZSA-N 319.351 5.054 0 50 DKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccccc2C(C)C)cc1 1156483 BFRSAFSFLSBPEW-SDNWHVSQSA-N 307.437 5.585 0 50 DKAA O=C(/C=C/c1cc(-c2ccccc2)cs1)Nc1ccccc1F 4542084 WMCVYBCAEOVZBF-ZHACJKMWSA-N 323.392 5.206 0 50 DKAA Cc1ccc(C(=O)NC[C@@H](c2ccccc2)C2CCCCC2)cc1 4761369 AXTRHNMSMUZCOB-NRFANRHFSA-N 321.464 5.089 0 50 DKAA Cc1cccc2cc(CNCC(C)C)c(-c3cccs3)nc12 12166184 ZCHORXDQPKTEGN-UHFFFAOYSA-N 310.466 5.017 0 50 DKAA Cc1ccnc(N[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c1 1775970411 ASMWXDXLQOQDDY-NRFANRHFSA-N 313.404 5.073 0 50 DKAA O=C(Nc1ccccc1)Nc1ccccc1Sc1ccccc1 581607 BWWCREYXHWFLGF-UHFFFAOYSA-N 320.417 5.482 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 5949824 CEBZORSAHLSRQW-JHANCTNPSA-N 304.518 5.416 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]12C 257345926 NDOGHGPXASMNSD-BFOQGOHBSA-N 300.486 5.234 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257357900 QRRJQHVSHGOFLL-FAXLKHNMSA-N 318.501 5.351 0 50 DKAA O=C(Oc1cccc2ccccc12)Oc1cccc2ccccc12 392372 ZQUZPFYNEARCQO-UHFFFAOYSA-N 314.340 5.571 0 50 DKAA COc1cccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)c1 4757667 HBZQMOBXHBFMLQ-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA C[C@H](c1ccccc1)[C@H](c1ccccc1)[S@@](=O)c1ccccc1 169715524 RMVOZLOQJXBSQX-OAOOKAIFSA-N 320.457 5.339 0 50 DKAA CC(C)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 439340 XFPBFKUEOFFHAP-UHFFFAOYSA-N 320.392 5.271 0 50 DKAA CC(C)OC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl 409403 XNBNFDMZFDYYDJ-UHFFFAOYSA-N 317.983 5.224 0 50 DKAA O=Cc1cc(Cl)ccc1OCc1c(Cl)cccc1Cl 469707 YARFMPRSMRRMIV-UHFFFAOYSA-N 315.583 5.038 0 50 DKAA C[C@H]1CC[C@@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325863451 KKAWPTKTBLGOPH-LSDHHAIUSA-N 315.844 5.980 0 50 DKAA Cc1oc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc2c1C 95242 WFDXRGHJILJSKV-UHFFFAOYSA-N 304.345 5.131 0 50 DKAA biogenic Cc1cc(C)cc(O[P@](C)(=O)Nc2ccc(C)cc2C)c1 203185 VJBKLXUZYMCPJF-NRFANRHFSA-N 303.342 5.234 0 50 DKAA C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc12 1494434 JLPWXRZETODYFC-OAHLLOKOSA-N 300.405 5.172 0 50 DKAA in-vitro CC[C@H](C)c1ccccc1NC(=O)CSc1ccc(C)cc1 2848174 UXAKHGBDZKRMHX-HNNXBMFYSA-N 313.466 5.239 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2O[C@H](C)CC[C@@H]21 3881659 RIDUKCBURFEWNE-LQJIQPLVSA-N 300.442 5.440 0 50 DKAA biogenic COc1ccc(Cl)cc1Nc1nc(-c2cccs2)cs1 4072790 BRWDWLFYHLEMTN-UHFFFAOYSA-N 322.842 5.277 0 50 DKAA c1cc(CN[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc(CC2CCC2)c1 2325841714 DTDUNBOWLDMHKV-BHIFYINESA-N 311.513 5.478 0 50 DKAA O=C(Nc1cccc2ccccc12)N[C@H]1CCCc2ccccc21 1002621 QQYDMFHLKYPJGF-FQEVSTJZSA-N 316.404 5.039 0 50 DKAA c1ccc2c(c1)CCCN2CCCOc1cccc2ccccc12 2824825 IXRAGQXVBLVHAT-UHFFFAOYSA-N 317.432 5.062 0 50 DKAA O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1 3883136 UCHDVTOVFHVWOS-UHFFFAOYSA-N 319.234 5.045 0 50 DKAA in-vitro FC(F)(F)c1ccc(Oc2ccc(Cl)c3cccnc23)nc1 4857975 MOMAOAFKWOKZMV-UHFFFAOYSA-N 324.689 5.094 0 50 DKAA CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1 245189332 VNKUVFOAQZJVHQ-AQYVVDRMSA-N 320.520 7.380 0 50 DKAA CC[C@H]1CC[C@H](CC[C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1 248167263 PDTDHEPDBAQERK-UBBSCCEASA-N 316.504 7.096 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC2(F)F 25544967 ZAZWUQIXIGAWAN-ZIVXASGVSA-N 310.428 5.234 0 50 DKAA CC(C)C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 316948 YNCIMXCMWAJENJ-UHFFFAOYSA-N 322.408 5.213 0 50 DKAA CCCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21 457265 ZNJDDYODMCVHNB-UHFFFAOYSA-N 322.452 5.457 0 50 DKAA ClC(Cl)(c1ccccc1)C(Cl)(Cl)c1ccccc1 2173339 OFTPEPKEBMRIQQ-UHFFFAOYSA-N 320.046 5.648 0 50 DKAA in-vitro CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)O 5972968 PRHHYVQTPBEDFE-URZBRJKDSA-N 306.490 6.441 0 50 DKAA in-vitro COB([C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 245204843 IAQXEQYLQNNXJC-RMZUKZSUSA-N 316.338 5.769 0 50 DKAA Clc1ccc2nc(-c3ccccn3)cc(-c3ccccc3)c2c1 2847057 YJMDZTBLXQLJNU-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 4600255 DBLMAKZSCAYESR-CYBMUJFWSA-N 301.817 5.035 0 50 DKAA COc1ccccc1-n1cccc1P(C(C)(C)C)C(C)(C)C 40450111 JALZQSOGOMZLEK-UHFFFAOYSA-N 317.413 5.190 0 50 DKAA COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)ccc1Cl 97757072 PWBYKEACZLIERV-UHFFFAOYSA-N 302.801 5.091 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)cc1 244773743 PFQCFTZKGNRILD-LEAGNCFPSA-N 309.453 5.262 0 50 DKAA Cc1oc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc2c1C 107544 KSKFGRHPACJNEH-UHFFFAOYSA-N 318.372 5.055 0 50 DKAA biogenic Cc1c(Cl)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 293890 VANHTMBBJPDPEU-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA c1ccc(C[n+]2ccc(-c3ccccc3)cc2-c2ccccc2)cc1 15769709 KQDSKSJEAITHBP-UHFFFAOYSA-N 322.431 5.356 0 50 DKAA CC(C)=CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 186469 WTVMVBXQPONLOA-UHFFFAOYSA-N 320.388 5.113 0 50 DKAA biogenic CCN(CC)CCCCCOc1c(C(C)C)cccc1C(C)C 2903668 HSGCMUJKUXGWDK-UHFFFAOYSA-N 319.533 5.824 0 50 DKAA Cc1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccco2)cc1 4159653 DQOPKSQYRRUWBG-IBGZPJMESA-N 320.367 5.083 0 50 DKAA O=C(c1ccccc1)c1ccc(COc2ccccc2Cl)cc1 1078349 PYOOGTNLWFJCLR-UHFFFAOYSA-N 322.791 5.150 0 50 DKAA O=C(CCNc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2521055 FCBNWNOELVJPRT-UHFFFAOYSA-N 319.379 5.178 0 50 DKAA Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1 2556773 BCASZEAAHJEDAL-PHEQNACWSA-N 310.440 6.644 0 50 DKAA CCOc1ccc(/C=C/C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 2570926 RKYVBSGSEBBHJU-OVCLIPMQSA-N 323.436 5.035 0 50 DKAA CC(=O)c1cccc(-c2ccc(-c3cccc(C(C)=O)c3)o2)c1 1775977421 YWKFWJLRKWQASN-UHFFFAOYSA-N 304.345 5.019 0 50 DKAA Clc1ccc(SCCCCn2cnc3ccccc32)cc1 2868365 QGPWIBZZQAXSCV-UHFFFAOYSA-N 316.857 5.262 0 50 DKAA COc1ccc(CNc2ccccc2SC)c2ccccc12 4981261 ZWDZMRCSMOFMKZ-UHFFFAOYSA-N 309.434 5.182 0 50 DKAA c1ccc(-c2cc[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1 6252528 TZBFGAVSROVDJV-UHFFFAOYSA-N 308.404 5.297 0 50 DKAA BrC(c1ccccc1)(c1ccccc1)c1ccccc1 6827699 NZHXEWZGTQSYJM-UHFFFAOYSA-N 323.233 5.373 0 50 DKAA in-vitro C[C@H]1CCCC[C@@H]1OC(=O)Nc1c(Cl)cccc1Cl 398031 TXUFVGWWILCYPH-CABZTGNLSA-N 302.201 5.121 0 50 DKAA CC[C@H](NC(=O)Nc1ccc(C)c(F)c1)c1ccc(Cl)cc1 13330190 HOMZTQAHMWKDDG-INIZCTEOSA-N 320.795 5.060 0 50 DKAA CC1=C(C)[C@@]2(C)[C@H](C)C(=O)[C@@]1(C)[C@H]1c3cccc4cccc(c34)[C@H]12 230069722 MFYWBMCAVXRNIN-SYJVWTSQSA-N 316.444 5.602 0 50 DKAA Cc1ccsc1[C@@H]1C[C@@H]1c1nc([C@H]2CCC(C)(C)C2)no1 2325899620 OGFSUCXFQVSJSP-XQQFMLRXSA-N 302.443 5.004 0 50 DKAA c1csc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 309335 QGNFUBLSRXGMQC-UHFFFAOYSA-N 314.460 5.595 0 50 DKAA c1cc(C2SCCCS2)cc(C2SCCCS2)c1 392942 ROGFTVYTOLBNFE-UHFFFAOYSA-N 314.566 5.424 0 50 DKAA CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1 2837725 JZQVXEMMLVDZSC-UHFFFAOYSA-N 323.465 5.053 0 50 DKAA CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccccc21 698 PURCCNBPWTXDHB-MRXNPFEDSA-N 324.493 5.164 0 50 DKAA in-vitro Cc1cc(OC(=O)Nc2cccc3ccccc23)ccc1Cl 398389 JROMDSOLPASJEU-UHFFFAOYSA-N 311.768 5.413 0 50 DKAA CC(C)CN(CC(C)C)C(=O)c1sc2ccccc2c1Cl 474889 DZRZMRBZSNQHSE-UHFFFAOYSA-N 323.889 5.309 0 50 DKAA Clc1ccc(-c2csc(Nc3ccccn3)n2)c(Cl)c1 612760 GCBBPFFWKALVEG-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA Cc1cccc(OCCCCCOc2cccc(C)c2C)c1C 2880378 BFBDJEXIYKWHCV-UHFFFAOYSA-N 312.453 5.548 0 50 DKAA CC(C)C(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 3080717 ROXAUAZVTXXAKF-UHFFFAOYSA-N 314.428 5.512 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 259055 NNVRGFZIBKBTCM-UHFFFAOYSA-N 321.342 5.255 0 50 DKAA CCCC(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 1228794 FWSVSJOMRBQKJS-QFIPXVFZSA-N 321.464 5.308 0 50 DKAA CC(C)[C@H]1CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 59713781 ZJHGZCRUIYHIHW-TWRRNRRFSA-N 304.474 5.286 0 50 DKAA Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C)c1 43051 PKEOBBKXICJGBH-UHFFFAOYSA-N 315.825 5.424 0 50 DKAA O=C(c1ccccc1)N1c2ccccc2Sc2ccccc21 402121 RVBAUHGQSLEOSR-UHFFFAOYSA-N 303.386 5.130 0 50 DKAA in-vivo CCCN1c2ccccc2-c2c(ssc2=S)C1(C)C 2066115 CXLKGWQQMIMBIO-UHFFFAOYSA-N 307.509 5.671 0 50 DKAA CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@@H]12 101036451 HDVHLCRJHRNYIT-QIJZPMMNSA-N 300.405 5.085 0 50 DKAA CC[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346351 YPJWELBXJVCNGC-WPWXJNKXSA-N 302.502 5.624 0 50 DKAA CCc1ccccc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 281585 DEYWQLHWNSJXEF-LBPRGKRZSA-N 319.857 5.022 0 50 DKAA CCCCCn1cc(C(=O)Cc2cccc(C)c2)c2ccccc21 71746300 DQMIYWJJSIRLSK-UHFFFAOYSA-N 319.448 5.565 0 50 DKAA in-vitro C[C@H]1CCCC[C@@H]1OC(=O)Nc1cccc(Cl)c1Cl 396429 VLHIQHJBOHZZSP-CABZTGNLSA-N 302.201 5.121 0 50 DKAA Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(C)c1 2544834 CRAFVFBHLRLVMP-UHFFFAOYSA-N 324.427 5.823 0 50 DKAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@H]1C[C@H]1c1ccccc1 4358610 GLMAFOZDJQQLDG-SFTDATJTSA-N 314.384 5.063 0 50 DKAA CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21 28463005 YBIPNGRKUAVSBG-UHFFFAOYSA-N 319.448 5.565 0 50 DKAA in-vivo CCCCC[C@@H]1C[C@@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)O 58482294 CONYTTFKIUJZOF-NCXUSEDFSA-N 308.506 6.044 0 50 DKAA in-vitro CCOc1ccccc1NC(=S)Nc1cccc2ccccc12 610266 PTKKKYGUAMRQTB-UHFFFAOYSA-N 322.433 5.047 0 50 DKAA Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(C)c1 1267961 ITFDXBBAEAJRMP-UHFFFAOYSA-N 313.400 5.127 0 50 DKAA Cc1cc(-c2cc(C)c(N)c3ccccc23)c2ccccc2c1N 2168660 FTEGMIZQLGXBNA-UHFFFAOYSA-N 312.416 5.441 0 50 DKAA in-vitro Brc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 2584049 XNBGHWRYLJOQAU-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA in-vitro C[C@H](NCCC(c1ccccc1)c1ccccc1)c1cccs1 4072726 ZWBJXZKAKNVRLA-KRWDZBQOSA-N 321.489 5.621 0 50 DKAA COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](C(C)C)C[C@H]3CC[C@@H]12 5081050 FJHHBOWEISXQJX-KGENDAAVSA-N 320.517 5.454 0 50 DKAA CC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)O 34961863 QHOKDYBJJBDJGY-RDJKCXGFSA-N 318.457 5.204 0 50 DKAA in-vitro O=C(OCc1ccccc1)N1c2ccccc2Oc2ccccc21 95578736 KGVCOYMLGBNCDW-UHFFFAOYSA-N 317.344 5.267 0 50 DKAA in-vitro Cc1ccc(NC(=O)c2csc(C3CCCCC3)c2)c(O)c1 2325839935 JSGJHILADDAWIX-UHFFFAOYSA-N 315.438 5.062 0 50 DKAA O=C(Oc1ccc(Cl)cc1)c1sc2ccccc2c1Cl 358991 NYANKWBSPPDSFP-UHFFFAOYSA-N 323.200 5.427 0 50 DKAA O=C(Nc1cccc2ccccc12)c1ccc(-c2ccccc2)cc1 1001860 SWLKNNYHEAYHKM-UHFFFAOYSA-N 323.395 5.759 0 50 DKAA CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1 39286492 KQUGQXNYBWYGAI-DOTOQJQBSA-N 304.474 5.269 0 50 DKAA in-vitro c1ccc([C@H](CN2CCCC2)Oc2ccc3ccccc3c2)cc1 96027040 JSSYWRMYJXTFOG-QFIPXVFZSA-N 317.432 5.056 0 50 DKAA Cc1ccccc1NC(=O)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 252320868 ZXYIWDOTGHMCAS-GNLFOESASA-N 309.453 5.262 0 50 DKAA COc1ccc(Oc2cccc(Oc3ccc(OC)cc3)c2)cc1 2512210 MUFYVNCRQIHDCE-UHFFFAOYSA-N 322.360 5.288 0 50 DKAA in-vitro O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(Cl)cc1 2584650 ILCQLDGNTZQOMK-ACCUITESSA-N 323.779 5.252 0 50 DKAA O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[nH]c2ccccc23)cc1 148987152 RYBDCGPSPLKUCF-UHFFFAOYSA-N 304.305 5.022 0 50 DKAA O=C(Nc1ccccc1)Oc1ccc(Cl)c(Cl)c1Cl 396725 WGQKTXDSXBASRE-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1c(Cl)cccc1Cl 398541 ZTCUQWVOZQHYPM-UHFFFAOYSA-N 323.223 5.508 0 50 DKAA c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 2023033 IGMDHDLFALHDPA-UHFFFAOYSA-N 313.425 6.144 0 50 DKAA CCCCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1 2161843 KBSAXRYDENBBJM-UHFFFAOYSA-N 302.805 5.179 0 50 DKAA Cc1cccc(C)c1NC(=O)C(c1ccccc1)c1ccccc1 2166312 BOWXAAHVYKDRNE-UHFFFAOYSA-N 315.416 5.074 0 50 DKAA Cc1ccc(NCc2ccc(CNc3ccc(C)cc3)cc2)cc1 6546506 VLEDCMKRDIDZMJ-UHFFFAOYSA-N 316.448 5.528 0 50 DKAA FC(F)(F)c1cc(Cl)c2cc(Cl)cc(Cl)c2n1 36912816 FDGCOXVUWAKSTA-UHFFFAOYSA-N 300.494 5.214 0 50 DKAA Cc1ccc(C)c(N[P@@](C)(=O)Oc2ccc(Cl)cc2)c1 275306 BEMOQZFDAHRZMU-FQEVSTJZSA-N 309.733 5.271 0 50 DKAA CCC1=NC(c2ccccc2)(c2ccccc2)c2ccccc2O1 4006664 VRWVPTXTFMCLBR-UHFFFAOYSA-N 313.400 5.179 0 50 DKAA Cc1cc(Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1 4894786 LNOOWVCFYCENQX-UHFFFAOYSA-N 303.192 5.594 0 50 DKAA Cc1cc(C)c(SCC(=O)c2c(C)cc(C)cc2C)c(C)c1 5678911 POUIZKTYJHLLEJ-UHFFFAOYSA-N 312.478 5.512 0 50 DKAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2cccc(Cl)c2)cc1 36620731 LFMXTTKFIPELGG-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccccc1 3126756 GLMAFOZDJQQLDG-LEWJYISDSA-N 314.384 5.063 0 50 DKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 4511725 XGGOLVUVGFNMOU-SFHVURJKSA-N 322.408 5.243 0 50 DKAA CC(C)OC(=O)c1c(N)sc2c1CCCCCCCCCC2 4651417 GWEIHWJSQYATJJ-UHFFFAOYSA-N 323.502 5.115 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C[C@@]4(C)CC[C@H]32)C1 253493113 SGEUQNHSMHUUKU-SOXBMFEASA-N 314.469 5.047 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1 392906 CSOSFILQMQPBBT-UHFFFAOYSA-N 304.393 5.607 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 253497614 XJBMGBWQXGCCNJ-UFOPBENGSA-N 316.485 5.271 0 50 DKAA Brc1cc(C2CCCCC2)c(Br)s1 403426 GQDHHQWPBULMEB-UHFFFAOYSA-N 324.081 5.321 0 50 DKAA c1ccc(Oc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 236412 JFBGDKDDIHPIEL-UHFFFAOYSA-N 324.383 5.603 0 50 DKAA Cc1ccc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 514775 QAVSWONZHYAQTG-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OC 3875931 XKGDWZQXVZSXAO-LVMGUKCRSA-N 312.494 5.168 0 50 DKAA S=C(CSc1ccccc1)Nc1cccc2ccccc12 6575511 MIVUWDBSUAOVIB-UHFFFAOYSA-N 309.459 5.371 0 50 DKAA in-vitro CCCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3 18275928 KIKQUCSACIOWME-UHFFFAOYSA-N 322.477 5.377 0 50 DKAA Cc1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1N 21519580 ICYUXRUCRGTQMF-UHFFFAOYSA-N 301.695 5.042 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 298826 XSCJCQVXCVSKMU-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)c1csc2c1CCCC2 355787 UYTYLLCESRCMJX-ZDUSSCGKSA-N 313.466 5.393 0 50 DKAA Cc1nc(SCc2cccc3ccccc23)nc2ccccc12 456018 OPXFOGYQMMZQAC-UHFFFAOYSA-N 316.429 5.384 0 50 DKAA CC(C)(C)c1ccccc1NC(=O)c1cc(Cl)ccc1Cl 471493 LEHLODIGQAUAHG-UHFFFAOYSA-N 322.235 5.543 0 50 DKAA CCSc1ccccc1C(=O)Nc1ccccc1[C@H](C)CC 610987 XZBCMJBZIXTPNP-CQSZACIVSA-N 313.466 5.564 0 50 DKAA CCc1cccc2c(C(C)=O)cn(Cc3ccc(Cl)cc3)c12 4759440 WQIFGKNEVHZPJL-UHFFFAOYSA-N 311.812 5.108 0 50 DKAA CCCCC[C@@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 5464421 MSLPENOQUIBUKD-SNVBAGLBSA-N 303.233 5.084 0 50 DKAA c1ccc(-c2csc(N3CCC(c4ccccc4)CC3)n2)cc1 52987 GXLRBUQXKUEOCE-UHFFFAOYSA-N 320.461 5.194 0 50 DKAA Clc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1 2557917 SYZDNTMHIDTVBR-UHFFFAOYSA-N 301.176 5.117 0 50 DKAA in-vitro Cc1cccc2sc(NC(=O)c3ccc(C(C)(C)C)cc3)nc12 253366 IVLRFWNKSIZTSM-UHFFFAOYSA-N 324.449 5.155 0 50 DKAA COc1ccc2c(=O)c(Oc3ccc(C(C)C)cc3)c(C)oc2c1 307671 AMIYBJOQVRKQCP-UHFFFAOYSA-N 324.376 5.026 0 50 DKAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1ccc(Cl)cc1 36620954 SXGJTFHRFAHKFP-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C 257345928 NDOGHGPXASMNSD-OETUHIFDSA-N 300.486 5.234 0 50 DKAA COc1ccc([C@H](C)c2ccccc2)cc1[C@@H](C)c1ccccc1 1635523 LSILZVKNUDAPDE-MSOLQXFVSA-N 316.444 5.999 0 50 DKAA CCn1c2ccccc2c2cc(CN3CCC(C)CC3)ccc21 2479784 NONKQZBBCPUNTD-UHFFFAOYSA-N 306.453 5.046 0 50 DKAA CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)c(O)c1 27769674 ZWWRREXSUJTKNN-WMZOPIPTSA-N 318.501 5.659 0 50 DKAA biogenic,in-vitro C[C@H]1CCC[C@@H](C)N1CCOC(c1ccccc1)c1ccccc1 96027617 BWQCOHRVHXDDDT-KDURUIRLSA-N 323.480 5.056 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)cc1 252320716 PFQCFTZKGNRILD-YTSXNSSKSA-N 309.453 5.262 0 50 DKAA S=c1sc2ccccc2n1CNc1cccc(Cl)c1 393852 NIBANVAEZLYZDJ-UHFFFAOYSA-N 306.843 5.155 0 50 DKAA CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CCC(C)=CCC1 958322923 SSBZLMMXFQMHDP-AQNXPRMDSA-N 306.490 5.168 0 50 DKAA biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)c1ccccc1-c1ccccc1 618419 JQKZQJSPDLRKEE-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA CCCCc1ccc(NC(=O)Nc2ccc(Cl)cc2C)cc1 2172468 FWDQCOXSYLAZEM-UHFFFAOYSA-N 316.832 5.635 0 50 DKAA CCCCCCOB(OCCCCCC)OCCCCCC 169809984 KDQYHGMMZKMQAA-UHFFFAOYSA-N 314.319 5.762 0 50 DKAA in-vitro CCc1cccc(CC)c1NC(=O)Nc1cccc(Cl)c1 145175 IHWYOCFRRPHVDG-UHFFFAOYSA-N 302.805 5.109 0 50 DKAA Cc1ccc(C(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 302665 NYJLPCNPZFFGAD-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA CCCc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1 6046155 AIQCBINKOKQECU-UHFFFAOYSA-N 319.404 5.169 0 50 DKAA O=C(CCc1ccccc1)Nc1ccccc1Oc1ccccc1 474930 WMOFVLNUIOSEQD-UHFFFAOYSA-N 317.388 5.050 0 50 DKAA CC1(c2ccccc2NC(=O)Nc2cccc3ccccc23)CC1 1062946 LFDBVNJCAAFYDW-UHFFFAOYSA-N 316.404 5.535 0 50 DKAA Fc1ccccc1NC(=S)Nc1ccccc1-c1ccccc1 619213 IPSXZVDLTLLBSL-UHFFFAOYSA-N 322.408 5.302 0 50 DKAA CC(C)SCCCCCCOc1cccc2ccccc12 2880589 YBKQNPDUEALKQP-UHFFFAOYSA-N 302.483 5.921 0 50 DKAA COc1ccc(-c2cc(NC3CCCC3)c3ccccc3n2)cc1 4542897 IFHVTDUBCHPYTA-UHFFFAOYSA-N 318.420 5.265 0 50 DKAA CCCCC/C=C\CCCCCCCCCCCCC(=O)O 15149683 RMUJWENALAQPCS-SREVYHEPSA-N 310.522 6.889 0 50 DKAA in-vitro CN[C@H](C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 33977992 HYLYTRKKGFVHIE-SECBINFHSA-N 314.187 5.205 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)NC1CCCCC1 396647 CRFMTMGNWIDRLJ-UHFFFAOYSA-N 302.462 5.388 0 50 DKAA CC[C@H](C)Nc1cc(C(C)C)nc2c(-c3ccccc3)c(C)nn12 2231364 AUSZCMDPLBKVJQ-AWEZNQCLSA-N 322.456 5.039 0 50 DKAA Clc1cccc(Cl)c1CCc1c(Cl)cccc1Cl 3132421 SKLOHZRZUDVZDA-UHFFFAOYSA-N 320.046 6.085 0 50 DKAA Cc1ccc(N[C@@H](c2ccccc2)c2c[nH]c3ccccc23)nc1 1775970689 JWQLJKAVGYDXQH-NRFANRHFSA-N 313.404 5.073 0 50 DKAA c1ccc(Nc2ncc(Cc3cccc4ccccc34)s2)cc1 97528 XAOYELZDXKFSRZ-UHFFFAOYSA-N 316.429 5.631 0 50 DKAA Cc1ccc([C@@H]2C=C(c3cccs3)Oc3ccccc32)cc1 988836 LEVQLYCQAVTQAO-KRWDZBQOSA-N 304.414 5.622 0 50 DKAA O=C(C[C@H](Sc1ccccc1)c1ccccc1)c1ccccc1 2173428 XFMOIXTZMKSAPF-NRFANRHFSA-N 318.441 5.793 0 50 DKAA CCc1ccc(NC(=O)c2ccc3ccn(C(C)C)c3c2)cc1 1857798294 QMIKSQYOIPZULX-UHFFFAOYSA-N 306.409 5.037 0 50 DKAA CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 2267806 RSWGJHLUYNHPMX-ONCXSQPRSA-N 302.458 5.206 0 50 DKAA biogenic,in-vivo CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 12661824 SHGAZHPCJJPHSC-ZVCIMWCZSA-N 300.442 5.603 0 50 DKAA endogenous,fda c1ccc(C(=C2[C@H]3CC[C@H]2c2ccccc23)c2ccccc2)cc1 101052644 OLLYBSOVCPGDES-VXKWHMMOSA-N 308.424 6.163 0 50 DKAA CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@@H]12 104280369 HDVHLCRJHRNYIT-YHELAOLJSA-N 300.405 5.085 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC1(C2)OCCO1 257345556 BEOMRRDWYQFWPP-DNDRQTMDSA-N 318.501 5.162 0 50 DKAA S=C(Nc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 46248 IMKIBBZJVVVNQY-UHFFFAOYSA-N 320.417 5.288 0 50 DKAA CC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1 2519745 BPVGQNVAINNDNI-UHFFFAOYSA-N 322.498 6.444 0 50 DKAA c1ccc(N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 4712875 DDHWPUWVZRZAHQ-HNNXBMFYSA-N 310.447 5.165 0 50 DKAA CC[C@H](C)N(C(=O)c1ccc(-c2ccccc2)cc1)[C@H](C)CC 16226251 CQISCKNZIWUPIB-CALCHBBNSA-N 309.453 5.393 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)OC 230645419 WSVAMWHCPDAWFM-UAFMIMERSA-N 322.533 6.133 0 50 DKAA Clc1ccc2c(-c3ccccc3)cc(-c3cccnc3)nc2c1 328596944 BSKWEXVQXGCJMZ-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 397761 HHTYMJOOUXYRAL-UHFFFAOYSA-N 317.392 5.383 0 50 DKAA O=C(Cc1ccccc1)Nc1ccc(-c2ccc(Cl)cc2)cc1 406383 OHOWQGYBJPWKHK-UHFFFAOYSA-N 321.807 5.188 0 50 DKAA CCc1ccc(-c2csc(Nc3cccc(OC)c3)n2)cc1 432015 DQBDJXKHULDFGM-UHFFFAOYSA-N 310.422 5.125 0 50 DKAA Cc1ccc(/C=C/C(=O)Nc2ccccc2Oc2ccccc2)o1 474999 GUSNHPBVZMEGRL-BUHFOSPRSA-N 319.360 5.032 0 50 DKAA c1ccc(-c2csc(Nc3nc4ccccc4s3)n2)cc1 574044 PTVSMRYKIAGAQK-UHFFFAOYSA-N 309.419 5.163 0 50 DKAA CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3CCCC[C@@]32C)[C@H]2CCC[C@@]12C 254800803 ZQBFWOXZHQOBBR-OHEBNXRLSA-N 318.501 5.351 0 50 DKAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)Nc1ccccc1 261043 CGMKEHFXLIZFQF-CQSZACIVSA-N 324.424 5.020 0 50 DKAA O=C(Nc1cccc2ncccc12)c1ccc(-c2ccccc2)cc1 360661 QVHHIZQTQMRAHB-UHFFFAOYSA-N 324.383 5.154 0 50 DKAA COc1ccc2c(c1)CCC([C@@H]1CCCc3cc(OC)ccc31)=C2 34469713 LQIYWRYUYNEUAP-NRFANRHFSA-N 320.432 5.154 0 50 DKAA FC(F)(F)c1ccc(-c2nc(-c3ccccc3)cs2)cc1 98071636 HKBDSHASXLWOHI-UHFFFAOYSA-N 305.324 5.496 0 50 DKAA Clc1nc(Cl)c(Cl)c(Cc2ccccc2)c1Cl 400043 CMYYNLNHCJDXTM-UHFFFAOYSA-N 307.007 5.286 0 50 DKAA c1ccc(C2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1 1229371 VIRZUORMYSIWLM-UHFFFAOYSA-N 318.464 5.026 0 50 DKAA CC/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)O 34961862 QHOKDYBJJBDJGY-LZVBJOTISA-N 318.457 5.204 0 50 DKAA in-vitro O=C(Nc1ccccc1)Oc1cc(Cl)c(Cl)cc1Cl 1760 IRZTYZDHWKOEBC-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA Cc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1 468506 KSGSRUCRMLAVLT-UHFFFAOYSA-N 303.361 5.332 0 50 DKAA Cc1ccc(NC(=O)/C=C/c2cccc3ccccc23)c(C)c1 1001834 MFSPJMFSHHMALD-ACCUITESSA-N 301.389 5.109 0 50 DKAA Clc1cccc(CSc2ccc(-c3cccs3)nn2)c1 6859329 MTHJTCCXNIUWRH-UHFFFAOYSA-N 318.854 5.151 0 50 DKAA CCc1cc(C(=O)N[C@@H](CC)c2ccc(C(C)C)cc2)cs1 20607071 CKXTYSPIMHRQHW-SFHVURJKSA-N 315.482 5.315 0 50 DKAA N=C1N=NC(c2ccccc2)=CS/C1=C\c1ccc(F)cc1 4338614 QXDMPXMVTNFUPO-DJDDPJKISA-N 309.369 5.341 0 50 DKAA CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257346019 OUQAOFHLROPETD-OXMKXFLHSA-N 316.485 5.476 0 50 DKAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257346207 UYRKOPHGLDACOQ-QAGZKXQMSA-N 318.501 5.208 0 50 DKAA Cc1oc(-c2ccc(F)cc2)nc1COc1ccccc1Cl 1875321868 YSSRVPHWOQTPBS-UHFFFAOYSA-N 317.747 5.022 0 50 DKAA Cc1ccc(C)c(NC(=O)/C=C/c2cccc3ccccc23)c1 1001837 XTROHXDVYZDHMJ-OUKQBFOZSA-N 301.389 5.109 0 50 DKAA C[C@](Cc1ccccc1)(C(=O)c1ccccc1)c1ccccc1 43762746 CQGFKVBNLFKRPA-JOCHJYFZSA-N 300.401 5.070 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(Cl)N=O 118931688 VLPDVHYMJBNCEI-DLEIETQISA-N 323.908 6.121 0 50 DKAA FC(F)(F)c1cc(Cl)c2c(Cl)cc(Cl)cc2n1 161357 LJFUUVXYSQLASW-UHFFFAOYSA-N 300.494 5.214 0 50 DKAA CC(C)N(C(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(C)C 396661 REDLFOSKPRUUQH-UHFFFAOYSA-N 323.651 5.298 0 50 DKAA Cc1ccc(C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1 399301 KYKNZBXGSASARN-UHFFFAOYSA-N 317.388 5.581 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1C[C@H]2C[C@@H]3CC[C@H]1[C@H]3C2 245325928 HVBYDMBXAJDYRN-OIAGVMEESA-N 324.251 5.004 0 50 DKAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 252320590 CBULCJKHVYVFRM-XANVIZKASA-N 313.416 5.093 0 50 DKAA FC(F)(F)c1cccc(-c2cc3ccccc3nc2Cl)c1 169980 NYGMZCBGNYVRRY-UHFFFAOYSA-N 307.702 5.574 0 50 DKAA F[C@H]1CC[C@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325864654 UUZUCASURQQRTD-ZFWWWQNUSA-N 319.807 5.682 0 50 DKAA CCCCN(CCCC)C(=O)Nc1cccc(C(F)(F)F)c1 2147347 RRACIMMZFZYKQV-UHFFFAOYSA-N 316.367 5.140 0 50 DKAA CCC1CCC(NC[C@H]2CCCc3c2[nH]c2ccc(C)cc32)CC1 5032201 NSSXJBNJKMRRBP-LXPRWKDFSA-N 324.512 5.455 0 50 DKAA CC(C)(C)c1ccc(COc2ccc(Br)cc2)cc1 21820057 CKBUZHZMLURXBD-UHFFFAOYSA-N 319.242 5.326 0 50 DKAA Cc1cccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2)c1 35561613 QBXDCTBEJYILKI-IBGZPJMESA-N 308.425 5.144 0 50 DKAA Cc1ccc(-c2cc(C(=O)O)cc(-c3ccc(Cl)cc3)n2)cc1 328579127 SVUNRGQVGPUSLU-UHFFFAOYSA-N 323.779 5.076 0 50 DKAA CSc1ccc(NC(=O)Sc2ccc(Cl)cc2)cc1 397838 KTNDYOMTLIWKDY-UHFFFAOYSA-N 309.843 5.386 0 50 DKAA CN1CCC[C@H](CC2c3ccccc3Sc3ccccc32)C1 1481877 MJFJKKXQDNNUJF-OAHLLOKOSA-N 309.478 5.015 0 50 DKAA biogenic,world CCCCCc1ccc(-c2ccc(-c3ccc(O)cc3)nc2)cc1 2068645 ZSGAHASXWBRTFJ-UHFFFAOYSA-N 317.432 5.854 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1ccccc1C 4981320 IUPMREQAKIZPQH-UHFFFAOYSA-N 303.405 5.283 0 50 DKAA CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 12358651 SHGAZHPCJJPHSC-YCNIQYBTSA-N 300.442 5.603 0 50 DKAA aggregator,endogenous,world c1ccc(-c2cc(-c3ccccc3)n3c(c2)nc2ccccc23)cc1 12496661 BUCASLJXWOWVPZ-UHFFFAOYSA-N 320.395 5.822 0 50 DKAA CCCCC[C@@H](O)/C=C/C=C\C/C=C\CCCCCCC(=O)O 26578389 IUKXMNDGTWTNTP-IPNUHODOSA-N 322.489 5.412 0 50 DKAA in-vitro Fc1c(Cl)cc(OCc2ccccc2)cc1C(F)(F)F 261494199 RSWOUGFDELDCAJ-UHFFFAOYSA-N 304.670 5.077 0 50 DKAA C[C@H](c1ccccc1)c1cc2ccc1CCc1ccc(cc1)CC2 3136845 VMVARARTXOQGCW-GOSISDBHSA-N 312.456 5.722 0 50 DKAA Cc1cc(Sc2nc3ccccc3s2)nc2ccccc12 3181852 FNZVWKOEVGHYQQ-UHFFFAOYSA-N 308.431 5.304 0 50 DKAA Cc1c(C)c(C)c2c(c1C)[C@]13CCCCC1=C1CCCC[C@@]12N3C 4558293 GPSBRQAKDZTRLX-ZRZAMGCNSA-N 321.508 5.714 0 50 DKAA Cc1c(Cl)cccc1NC(=O)N1CCC[C@H]1c1cccs1 15837579 ATQRSBZALAYZRH-AWEZNQCLSA-N 320.845 5.079 0 50 DKAA c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1 147683095 LKXFMLDAUIXMGY-UHFFFAOYSA-N 319.407 6.451 0 50 DKAA in-vitro Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)C)cc1 178928 RHQNGANRAHEMAA-UHFFFAOYSA-N 320.392 5.026 0 50 DKAA c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1 236192 RYDGJSHONGAQOS-UHFFFAOYSA-N 312.328 5.303 0 50 DKAA biogenic O=c1oc2cc3occ(-c4ccccc4)c3cc2c2c1CCCC2 304460 PQMCOYZAEROLIX-UHFFFAOYSA-N 316.356 5.085 0 50 DKAA biogenic CCC(C)(C)c1ccc(OCCCCN)c(C(C)(C)CC)c1 2168326 OZYOAOYHMMDTNZ-UHFFFAOYSA-N 305.506 5.180 0 50 DKAA Cc1cn2cc(-c3ccc(Cl)cc3)cc2cc1-c1ccccc1 4776477 BFMAPXVSFKLBNU-UHFFFAOYSA-N 317.819 6.235 0 50 DKAA CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 242701410 WDECTZREPSJUQW-GARHLSDISA-N 306.440 6.455 0 50 DKAA in-vitro Clc1ccc2c([C@@H](c3cccs3)N3CCCC3)c[nH]c2c1 1775971130 OGZCBOAPYLWWFB-KRWDZBQOSA-N 316.857 5.068 0 50 DKAA CCCCC/C=C\C/C=C/C=C\[C@@H](O)C/C=C\CCCC(=O)O 14953085 NLUNAYAEIJYXRB-FHBXLWLHSA-N 320.473 5.188 0 50 DKAA in-vitro CCN(C(=O)c1oc2cc(C)c(C)cc2c1C)c1ccccc1 353022 LRLJRLIWPYLITB-UHFFFAOYSA-N 307.393 5.025 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)NC2C3CC4CC(C3)CC2C4)o1 5031723 UOSYWJGWNBCUAK-OAMWCXBBSA-N 315.501 5.059 0 50 DKAA CCCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21 64859686 NJRFLQZVMFTRAS-UHFFFAOYSA-N 321.420 5.071 0 50 DKAA in-vitro O=C(O)c1cc(Cl)cc(-c2ccc(Cl)cc2Cl)c1 65354288 BTQGANSTEJPECJ-UHFFFAOYSA-N 301.556 5.012 0 50 DKAA in-vitro C[C@@]12N=N[C@@](c3ccccc3)([C@@H]3C=C[C@@H]31)[C@]2(C)Cc1ccccc1 216377163 UCDRWGDSOBDMDD-POHUPDAJSA-N 314.432 5.171 0 50 DKAA CC(=O)CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1 305470 QKSCPHWSLGVHEZ-UHFFFAOYSA-N 302.757 5.176 0 50 DKAA biogenic C[C@@H]1CC2(CCCC2)N(C(=O)c2ccccc2)Cc2ccccc21 1025983 HGBGVSISVCEHRA-QGZVFWFLSA-N 319.448 5.149 0 50 DKAA CCCCCC1CCC(c2ccc(/C=C/C(=O)OC)cc2)CC1 5614734 RAMXGIXSKNISBL-LFIBNONCSA-N 314.469 5.727 0 50 DKAA O=C1[C@]2(CCC[C@]13C[C@H]3c1ccccc1)C[C@H]2c1ccccc1 245255298 HERAKZWCCNYPAM-SEIRJHJZSA-N 302.417 5.087 0 50 DKAA c1ccc(-c2cc(-c3ccccc3)c3c(n2)-c2ccccc2C3)cc1 3144455 YHABGHIZBNEMGN-UHFFFAOYSA-N 319.407 5.987 0 50 DKAA CC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)O 27638905 RGZIXZYRGZWDMI-IXQKDQKQSA-N 318.457 5.204 0 50 DKAA endogenous,in-man Fc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 296512 XIHDHPPDXPZLEI-UHFFFAOYSA-N 304.777 5.346 0 50 DKAA O=C(Cc1cccs1)N1c2ccccc2Sc2ccccc21 310282 AEGIWXZBYPSARG-UHFFFAOYSA-N 323.442 5.120 0 50 DKAA O=C(Cc1ccccc1)Nc1ccccc1Sc1ccccc1 479840 KOFSSDQVCBBJDO-UHFFFAOYSA-N 319.429 5.019 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@@H]1CCCCCCCC(=O)O 13972452 CONYTTFKIUJZOF-HCXYKTFWSA-N 308.506 6.044 0 50 DKAA in-vitro Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2)s1 15866960 DTAIGZBBJUQVKP-MRXNPFEDSA-N 314.454 5.206 0 50 DKAA O=C(Nc1ccccc1F)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21 245255002 DIQSLHLCUIAGSI-HZPIBMMSSA-N 313.416 5.093 0 50 DKAA CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3CCCC[C@@]32C)[C@@H]2CCC[C@]21C 257346381 ZQBFWOXZHQOBBR-FVVROYIQSA-N 318.501 5.351 0 50 DKAA Cc1cc(F)c(-c2csc(Nc3ccc(F)cc3)n2)cc1F 2325824130 QGPFXNCMRWQLCP-UHFFFAOYSA-N 320.339 5.279 0 50 DKAA CCC(CC)c1nc(Nc2cccc(OC)c2)c2ccccc2n1 141462 GWYMWLBAIOQNDQ-UHFFFAOYSA-N 321.424 5.286 0 50 DKAA Clc1ccccc1-c1nc2ccccc2n1Cc1ccccc1 572708 OUVWQYDLSBALKN-UHFFFAOYSA-N 318.807 5.405 0 50 DKAA CN(C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 34266859 QBYDTGCVNOXIGK-UHFFFAOYSA-N 302.377 5.081 0 50 DKAA Cc1ccc2c(C)nc(SCc3ccc(Cl)cc3)nc2c1 69399 OEBGXIJUNHKYBH-UHFFFAOYSA-N 314.841 5.192 0 50 DKAA Cc1cccc(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 182137 HCNXEOCWSCHCTH-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(Cl)cc2)c1 4800862 WUGUWZPWFYXRSR-UHFFFAOYSA-N 303.789 5.383 0 50 DKAA CCCCOc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 5246281 YBHGBKLTLHIIQQ-UHFFFAOYSA-N 302.373 5.230 0 50 DKAA Cc1ccc([C@@H]2C[C@H](c3ccccc3)Sc3ccccc32)cc1 5753049 NZCGNZKZKZVYHY-RBBKRZOGSA-N 316.469 6.364 0 50 DKAA O=C1CCCC(O)=C1[C@@H](Sc1ccccc1)C1CCCCC1 34645448 JLGZYHZHMKGONM-IBGZPJMESA-N 316.466 5.293 0 50 DKAA Cc1cc2ncn(Cc3ccc(Cl)cc3Cl)c2cc1C 572549 MRRYXJGSMVFFHY-UHFFFAOYSA-N 305.208 5.008 0 50 DKAA CC(C)CN(CC(C)C)Cn1c(=S)sc2ccccc21 4980201 BOMPHUMCJHYTIO-UHFFFAOYSA-N 308.516 5.004 0 50 DKAA COc1ccc2nccc(-c3ccc(OC4CCCC4)cc3)c2c1 1875290611 SGUDVGOSLQMGQB-UHFFFAOYSA-N 319.404 5.232 0 50 DKAA Nc1nc(-c2cccs2)c(-c2cccc3ccccc23)s1 32434 LGPQBTNZTUSPEH-UHFFFAOYSA-N 308.431 5.274 0 50 DKAA CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[s+]1 5284243 LRWFVZSAPMQXKZ-UHFFFAOYSA-N 305.466 6.661 0 50 DKAA O=C(Nc1cccc(Cl)c1Cl)c1c(F)cccc1Cl 13326039 BJRMSYNLTLYNHT-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA Brc1csc(-c2cc(Br)cs2)c1 113047 KITUXFRDWJKACE-UHFFFAOYSA-N 324.062 5.002 0 50 DKAA in-vitro CCCCN(C)Cc1cccc(Oc2ccc(Cl)cc2)c1 4988330 MSZWPBDCARXIDK-UHFFFAOYSA-N 303.833 5.364 0 50 DKAA O=C(Nc1ccc(Cl)cc1)n1c2ccccc2c2ccccc21 2172459 UHTWKFRAWYZMDH-UHFFFAOYSA-N 320.779 5.528 0 50 DKAA CCCC[C@@H](CC)NC(=O)CC(c1ccccc1)c1ccccc1 17056702 ZIEPWLHHESZYPW-HXUWFJFHSA-N 323.480 5.294 0 50 DKAA Cc1ccc(NC(=O)C2[C@H]3CCC[C@H]2C3c2ccccc2)cc1C 100069881 UUYFCUCKYNHHLB-IKJYFWGWSA-N 319.448 5.072 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC3(C[C@H]12)OCCO3 254622914 BEOMRRDWYQFWPP-BGSOWLKRSA-N 318.501 5.162 0 50 DKAA CC(C)Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 399588 SXEWAAADJJRAAE-UHFFFAOYSA-N 303.789 5.149 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)c1cccc(Cl)c1Cl 465219 JXWNZFRZDHJHCI-LLVKDONJSA-N 322.235 5.759 0 50 DKAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 470324 AHQUTOFYZKKCLE-OAHLLOKOSA-N 313.466 5.238 0 50 DKAA CC(C)c1ccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)cc1 13744563 YFMOFGKZOANJDP-LLVKDONJSA-N 322.861 5.408 0 50 DKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@@H](C)C1 14975924 TURYWZRWOFDXLU-OAHLLOKOSA-N 320.436 5.035 0 50 DKAA C[C@@H](O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 4655388 XFUXZHQUWPFWPR-PCYSVGMOSA-N 320.473 5.188 0 50 DKAA in-vitro Cc1ccc([C@H](C)CCN2CCC3(C=Cc4ccccc43)CC2)o1 22077783 WJTQSKVFQUIYLG-QGZVFWFLSA-N 321.464 5.142 0 50 DKAA CCCC[C@H](CC)CN(C[C@H](CC)CCCC)C(=O)CCC 32181386 ZXHLGQVRYKTEHM-KDURUIRLSA-N 311.554 6.048 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC(F)(F)[C@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346154 SOFSLLOPABHKHQ-XNNFIENISA-N 310.428 5.234 0 50 DKAA C[C@H](N[C@H](C)Cc1ccoc1)c1ccc(Cl)c2ccccc12 2325869916 BESAPQQLQXTVBB-KGLIPLIRSA-N 313.828 5.368 0 50 DKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1Cl 436195 GMEMHQCEKIUPOP-UHFFFAOYSA-N 322.795 5.336 0 50 DKAA S=c1nc(-c2ccccc2)n(-c2ccccc2)c2c1CCCC2 179417 HLWQBNRBZVVNMZ-UHFFFAOYSA-N 318.445 5.148 0 50 DKAA Oc1ccc(SCc2ccc(NCc3ccccc3)cc2)cc1 401224 FBKLCZPXKYOIAC-UHFFFAOYSA-N 321.445 5.297 0 50 DKAA CC(C)c1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1024469 ZOEIYVVQWMVQBY-FQEVSTJZSA-N 315.416 5.437 0 50 DKAA CCCCc1ccc(NC(=O)/C=C/c2ccc(OCC)cc2)cc1 1771131 YBHMANGAFRPOCQ-LFIBNONCSA-N 323.436 5.080 0 50 DKAA COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C 2005163 NFGXHKASABOEEW-GYMWBFJFSA-N 310.478 5.062 0 50 DKAA world c1csc(-c2cc(NC3CCCCC3)c3ccccc3n2)c1 5739686 GMEVMFCNBTYODX-UHFFFAOYSA-N 308.450 5.708 0 50 DKAA CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 43121848 IVLWWVXVWRIXSS-UHFFFAOYSA-N 313.400 5.436 0 50 DKAA in-vitro O=C(Nc1ccccc1F)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21 245255004 DIQSLHLCUIAGSI-PLCCKUGISA-N 313.416 5.093 0 50 DKAA Fc1ccccc1Nc1ncnc2sc(-c3ccccc3)cc12 91682 HIFXOHCMWMYWDS-UHFFFAOYSA-N 321.380 5.241 0 50 DKAA c1ccc2sc(CCCc3nc4ccccc4s3)nc2c1 3121920 MMJAYBKWPKNDBR-UHFFFAOYSA-N 310.447 5.081 0 50 DKAA O=C(CCc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 3660019 NYOPFDADDBFVLT-UHFFFAOYSA-N 315.372 5.157 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)NCCc2ccc(Cl)cc2)o1 5031837 VVIMUXMYSBHXOX-AWEZNQCLSA-N 319.876 5.130 0 50 DKAA CC(C)(C)c1ccc(CC(=O)Cc2ccc(C(C)(C)C)cc2)cc1 34406698 BJZBPRYVJCHAKB-UHFFFAOYSA-N 322.492 5.636 0 50 DKAA COc1cc(OC)cc(N(c2ccccc2)c2ccccc2)c1 86035911 HNNBPHRCCXLGQP-UHFFFAOYSA-N 305.377 5.174 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 253512456 XJBMGBWQXGCCNJ-ZJKGHYPUSA-N 316.485 5.271 0 50 DKAA CC[C@@H](C)c1ccccc1NC(=O)CSc1ccc(C)cc1 2848173 UXAKHGBDZKRMHX-OAHLLOKOSA-N 313.466 5.239 0 50 DKAA COc1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1 102811 WYDVFOMCPMHKSM-UHFFFAOYSA-N 319.360 5.032 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 581796 UGUGKTHTMDBEMB-UHFFFAOYSA-N 321.342 5.255 0 50 DKAA c1cnc2c(SCc3nc4ccccc4s3)cccc2c1 43003 ZUMGZJHDJXLFOS-UHFFFAOYSA-N 308.431 5.137 0 50 DKAA Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1C 373827 SGHRTBGMKQDAQI-UHFFFAOYSA-N 316.404 5.299 0 50 DKAA CCOC1=C[C@H]2CCC3=C(CCc4c(OC)cccc43)[C@@]2(C)CC1 4532408 WRJDELMYXCHDEW-QRQCRPRQSA-N 324.464 5.526 0 50 DKAA Cc1cc(C)cc(NC(=O)N(c2ccccc2)c2ccccc2)c1 4852675 YBFDMTNLZRIOBT-UHFFFAOYSA-N 316.404 5.674 0 50 DKAA CCCCc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 6043146 CUXMLQMBUYVBPQ-UHFFFAOYSA-N 318.420 5.826 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1 473484 GXRICPWYHHBXKE-WEKMIXOTSA-N 313.828 5.505 0 50 DKAA CCc1cccc(CC)c1NC(=O)c1ccc(C(C)(C)C)cc1 1152848 FNJQPISRRUROAR-UHFFFAOYSA-N 309.453 5.361 0 50 DKAA CCCCCc1cc(O)c2c(c1)O[C@@](C)(CCC=C(C)C)C=C2 1531364 UVOLYTDXHDXWJU-NRFANRHFSA-N 314.469 6.036 0 50 DKAA biogenic,in-vitro CCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 5101274 CMNLFASIBFUGHH-UHFFFAOYSA-N 310.422 5.092 0 50 DKAA Cc1cccc(C)c1Oc1ccccc1NCc1cnoc1C 328593813 MTFSIFCWDARLJY-UHFFFAOYSA-N 308.381 5.004 0 50 DKAA CCOc1ccccc1OCCCOc1cccc(C(C)C)c1 2986993 HDNGXKMFNJWZTK-UHFFFAOYSA-N 314.425 5.057 0 50 DKAA O=C1C[C@@H](c2cc(Cl)ccc2Cl)Sc2ccccc2N1 12336392 JQVCRDQHPXBUGK-AWEZNQCLSA-N 324.232 5.169 0 50 DKAA CCCCCc1cc(OC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 32275320 YEDIZIGYIMTZKP-UHFFFAOYSA-N 324.464 6.031 0 50 DKAA biogenic,in-vitro CCn1c(SCc2ccccc2Cl)nc2ccccc21 341426 AJGFJKPEPAPHEW-UHFFFAOYSA-N 302.830 5.002 0 50 DKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)O)c2c1 373251 DBUNSNOXGOMBNG-UHFFFAOYSA-N 305.377 5.032 0 50 DKAA COc1ccc(C2=C[C@@H](c3ccccc3)c3ccccc3O2)cc1 975740 HPQJYRWSHZWMFA-FQEVSTJZSA-N 314.384 5.261 0 50 DKAA Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 5041759 XOJOVPNFQVRSMD-UHFFFAOYSA-N 315.372 5.455 0 50 DKAA Clc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1 152227 ULNDGQHEZCHGOF-UHFFFAOYSA-N 310.809 5.612 0 50 DKAA c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1 245380 RLJCULGZUPDOJI-UHFFFAOYSA-N 302.402 5.472 0 50 DKAA C[C@@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cl)cc1Cl 395480 KLQOYSUFOYERIF-NOZJJQNGSA-N 302.201 5.121 0 50 DKAA CC[C@H](C)c1ccccc1NC(=O)CSCc1ccccc1 464107 CSAMURLGJVAXIC-HNNXBMFYSA-N 313.466 5.072 0 50 DKAA Brc1ccccc1-c1ccc(-c2ccccc2)cc1 2173360 RIPZAKKOEJWWQD-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA in-vitro O=C(Cc1cccs1)NC1CCCCCCCCCCC1 3003323 VJRXNFSPNWYILI-UHFFFAOYSA-N 307.503 5.080 0 50 DKAA CCCC[C@H](CC)COP(=O)(O)OC[C@@H](CC)CCCC 3876026 SEGLCEQVOFDUPX-HOTGVXAUSA-N 322.426 5.553 0 50 DKAA biogenic,in-vitro CCCc1cc(=O)oc2cc(C)c3c(-c4ccccc4)coc3c12 5235540 YZTKMVPNXAMBLU-UHFFFAOYSA-N 318.372 5.467 0 50 DKAA aggregator CCCCCCn1ccc(C(=O)c2cccc3ccccc23)c1 77293337 QTWPXDHMBKIWDK-UHFFFAOYSA-N 305.421 5.453 0 50 DKAA in-vitro FC(F)(F)c1cc(Oc2ccccc2)ccc1Br 115300307 AEDQRHJEKAYBDR-UHFFFAOYSA-N 317.104 5.260 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1cccc(Cl)c1 396780 YDRWJQNTKWZQBC-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1 435787 GKERQDNXMYCZNQ-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA Cc1ccc(N[C@H](CC(=O)c2ccccc2)c2ccccc2)cc1 1116619 BMXOCSRQSZBTOB-OAQYLSRUSA-N 315.416 5.421 0 50 DKAA CCn1c2ccccc2c2cc(CNc3ccccc3C)ccc21 4007735 HJNPXRRTLRGHQG-UHFFFAOYSA-N 314.432 5.735 0 50 DKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2)cc1 35561611 LGNAOYIILYESFH-IBGZPJMESA-N 308.425 5.144 0 50 DKAA O[C@@H]1C[C@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069624 CJMNVGZEQTUPFD-IFMALSPDSA-N 300.401 5.117 0 50 DKAA C[C@@]12CCCCC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 257345579 BVEYNGJVGWLIBR-OMQSBVIBSA-N 316.485 5.082 0 50 DKAA Clc1ccc(OCCCCCCN2CCCC2)c(Cl)c1 2466119 HXYIPDWUFLDHCK-UHFFFAOYSA-N 316.272 5.028 0 50 DKAA CC(C)CCC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 6023161 CNBFYKDKUSSGQE-NSHDSACASA-N 317.260 5.330 0 50 DKAA CCCCc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1 2172464 ZMZKJNXHTSMZSU-UHFFFAOYSA-N 316.832 5.635 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@H]1C[C@@H]1CCCCCCCC(=O)OC 1775953438 WSVAMWHCPDAWFM-IYWMVGAKSA-N 322.533 6.133 0 50 DKAA O=C(Nc1ccccc1)c1sc2cc(Cl)ccc2c1Cl 194632 MKIHIXNGMBLHHN-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 442391 HTBQZWDIMYBGAN-HNNXBMFYSA-N 308.208 5.126 0 50 DKAA CCOc1ccc([C@@H]2CC[C@@H](c3ccc(OCC)cc3)C2)cc1 1232058 XGYIACNGMNJGGO-RTBURBONSA-N 310.437 5.535 0 50 DKAA CCc1cccc(CC)c1NC(=O)c1cccc2ccccc12 2513461 QCOFEVOCLLATQC-UHFFFAOYSA-N 303.405 5.217 0 50 DKAA Cc1ccccc1NC(=O)N1CCCCC[C@@H]1c1cccs1 15867017 MJGYFDFBYODSQU-MRXNPFEDSA-N 314.454 5.206 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 246901 OVKTVOZVCAFCDU-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA c1cc(C2SCCCS2)ccc1C1SCCCS1 392644 NFWKDVUMGQZQLY-UHFFFAOYSA-N 314.566 5.424 0 50 DKAA Cc1coc2c(C)c3oc(=O)c(Cc4ccccc4)c(C)c3cc12 407873 RZGMFNZWTRWSOT-UHFFFAOYSA-N 318.372 5.055 0 50 DKAA biogenic Cc1cccc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 1005066 OTVFWBFPZFBXSR-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)C12CC3CC(CC(C3)C1)C2 3896887 KAIWDVPPKGHJEH-UHFFFAOYSA-N 324.251 5.148 0 50 DKAA C[C@H](NCC[C@H](Cc1ccccc1)c1ccco1)c1ccccc1 4040586 XGUHOBOCZIFLSU-GHTZIAJQSA-N 319.448 5.347 0 50 DKAA biogenic Cc1cc(-c2ccco2)cc(-c2cc(-c3ccco3)cc(C)n2)n1 169443393 RIGMCTLVQLAHJC-UHFFFAOYSA-N 316.360 5.280 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1c(Cl)cccc1Cl 476705 LNKPBIIEMALKIU-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1cc(C)ccc1C 2894007 ARCCUQCPFGRGKG-UHFFFAOYSA-N 317.432 5.591 0 50 DKAA CCCCOc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1 245189298 OBOYCOSBIKGKKI-QAQDUYKDSA-N 318.457 5.377 0 50 DKAA c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1 236153 UGFSLKRMHPGLFU-UHFFFAOYSA-N 318.357 5.365 0 50 DKAA Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1 469441 AJNJADCNHQHEFK-UHFFFAOYSA-N 321.251 5.206 0 50 DKAA CCCCCc1ccc(C(=O)Cc2ccc(OCC)cc2)cc1 4020291 UOQXUPFVOSLQFO-UHFFFAOYSA-N 310.437 5.243 0 50 DKAA O[C@H]1C[C@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069627 CJMNVGZEQTUPFD-IRLDBZIGSA-N 300.401 5.117 0 50 DKAA Cc1ccc(Cl)c(NC(=O)Nc2csc3c2CCCC3)c1 5137822 XHHSCNALBXIYOQ-UHFFFAOYSA-N 320.845 5.233 0 50 DKAA Cc1ccsc1[C@H]1CCCCCN1C(=O)Nc1ccccc1 15866958 NVQMRXJSKQMIIY-MRXNPFEDSA-N 314.454 5.206 0 50 DKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)noc3n2)cc1C 20605768 PORUTLCMWIWOKL-UHFFFAOYSA-N 314.335 5.322 0 50 DKAA Cc1cc(-c2ccc(C=O)cc2)c(C)cc1-c1ccc(C=O)cc1 138703923 UVPAUSVUQTYXKB-UHFFFAOYSA-N 314.384 5.262 0 50 DKAA C[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 304046 DIRPUEPTKIAFPD-NSHDSACASA-N 308.208 5.126 0 50 DKAA Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 2539480 AGWKGKUGJDMKMT-UHFFFAOYSA-N 321.423 6.270 0 50 DKAA biogenic CCCC(=O)Nc1cc(-c2nc3cc(CC)ccc3o2)ccc1C 444478 SFBCBIZRTFVBGW-UHFFFAOYSA-N 322.408 5.104 0 50 DKAA Cc1ccc2nc(-c3ccc(N)cc3)cc(-c3ccccc3)c2c1 1202740 OBPHKLZHORFSBC-UHFFFAOYSA-N 310.400 5.459 0 50 DKAA Cc1sc(C=O)cc1C1=C(c2cc(C=O)sc2C)CCC1 142797852 KNJCDIPBYVYSCY-UHFFFAOYSA-N 316.447 5.146 0 50 DKAA CSc1ccc(OC(=O)Nc2cccc3ccccc23)cc1 401560 QWDHYCBOCSRASR-UHFFFAOYSA-N 309.390 5.173 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)ccnc21 169794165 HSMLARVFJADZQS-UHFFFAOYSA-N 308.929 5.713 0 50 DKAA Cn1c(SCc2cccc3ccccc23)nc2ccccc21 36152 YPYNOZXLPBSICE-UHFFFAOYSA-N 304.418 5.019 0 50 DKAA O=C(NC1CCCCC1)c1cc2sc3ccccc3c2s1 520931 FPORYTMSIAVCFR-UHFFFAOYSA-N 315.463 5.179 0 50 DKAA FC(F)(F)c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1 1595379 UZQWRVSLTFTELB-UHFFFAOYSA-N 305.221 5.468 0 50 DKAA CCN(CC)CCCCOc1c(C(C)C)cccc1C(C)C 2901891 YCVCNSPSWJEPSQ-UHFFFAOYSA-N 305.506 5.434 0 50 DKAA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 3054275 PQGMAKFMGGZKBA-UYPUKZBLSA-N 300.486 5.545 0 50 DKAA C[C@@H](c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 3136327 MJMQSFWEGLAOQU-UWJYYQICSA-N 304.458 6.324 0 50 DKAA CC1(C)C[C@H](c2c(-c3ccccc3)ncn2C2CC=CC2)CCO1 65492357 DHGNHVYPZBPNQE-QGZVFWFLSA-N 322.452 5.114 0 50 DKAA CCc1ccc(-c2ccc3oc4ccccc4c3c2)cc1C(=O)O 1875353607 ZSRDWZZATXGHJD-UHFFFAOYSA-N 316.356 5.514 0 50 DKAA CCCCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 2055815 HMPKSXHZOCOJJO-UHFFFAOYSA-N 317.241 5.326 0 50 DKAA c1ccc(-c2ccc([C@H](c3ccccc3)n3ccnc3)cc2)cc1 3812958 OCAPBUJLXMYKEJ-QFIPXVFZSA-N 310.400 5.188 0 50 DKAA biogenic,world O=C1c2ccccc2-c2cccc3ccc(-c4ccccc4)c1c23 4829376 CCAKERBFWMKWSE-UHFFFAOYSA-N 306.364 5.718 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@H]2CCCc3ccccc32)o1 22077625 OCPFWPXZLYKYBG-KXBFYZLASA-N 311.469 5.311 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 27345237 QRRJQHVSHGOFLL-GCBPXECTSA-N 318.501 5.351 0 50 DKAA CCc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccc(F)cc1)N2 35360472 XJQJXDNUQCQSBP-FFZOFVMBSA-N 311.400 5.023 0 50 DKAA Cc1cccc(Cl)c1NC(=O)c1ccc(C(C)(C)C)cc1 123334 BMVADWLDSJWZSK-UHFFFAOYSA-N 301.817 5.198 0 50 DKAA CCCC[C@H](CC)CNC(=S)Nc1ccc([C@@H](C)CC)cc1 17055520 FIOAXBIYPWJSIS-HOTGVXAUSA-N 320.546 5.703 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21 2034208 CYQFCXCEBYINGO-DLBZAZTESA-N 314.469 5.736 0 50 DKAA biogenic,world Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1F 2591852 IMDNKSQMGBZEGJ-UHFFFAOYSA-N 313.159 5.085 0 50 DKAA c1ccc(C(c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1 71786380 CMIJLZSPHMGAPQ-UHFFFAOYSA-N 302.461 6.035 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccccc1Cl 398147 MKVZWADREJQTSP-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA CNCc1ccc(Cl)cc1Oc1cc(Cl)ccc1Cl 163415958 WYDZHSDSEBAXNB-UHFFFAOYSA-N 316.615 5.159 0 50 DKAA O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Cl)c1 137658 DGDUMIJWQJXZHG-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA Cc1sc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2c1C 144698 APWWZMDNNASZEX-UHFFFAOYSA-N 324.236 5.359 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1cccc(Cl)c1Cl 444698 WNDLCZQQURTZPG-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1ccc(C(C)C)cc1OCCCCn1cnc2ccccc21 2868674 MLDPXAKWIFQJAP-UHFFFAOYSA-N 322.452 5.327 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 4826879 SMFPDMYVMSKOOF-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CSc1cccc(NC(=O)/C=C/c2cccc3ccccc23)c1 6520256 QZECCRWCLLJQOM-OUKQBFOZSA-N 319.429 5.214 0 50 DKAA C[C@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@@H]12 216377208 UCDRWGDSOBDMDD-PPGORRQASA-N 314.432 5.171 0 50 DKAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)cc1 244773744 PFQCFTZKGNRILD-NFBCFJMWSA-N 309.453 5.262 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)CCC[C@H]32)C1 253512455 XJBMGBWQXGCCNJ-XUDSTZEESA-N 316.485 5.271 0 50 DKAA Cc1ccc(-c2cc([C@@H](O)c3ccccc3)ccc2Cl)cc1 1875316818 HYZYRCGDGCOIFZ-FQEVSTJZSA-N 308.808 5.397 0 50 DKAA CC(=O)O[C@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@@]2(C)C1 257346317 YBOIMNLIYVGNEV-LHDAKERMSA-N 318.501 5.351 0 50 DKAA Cc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1 472812 KBWCGNBWXAQLOH-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@@H]21 2039625 CYQFCXCEBYINGO-SJORKVTESA-N 314.469 5.736 0 50 DKAA biogenic,world CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)OC 13541731 XKGDWZQXVZSXAO-GFBZKKKVSA-N 312.494 5.168 0 50 DKAA in-vitro CC1=C(C)/C(=C2/C=C3C=C(c4[nH]cc(C)c4C)CC[C@@H]3CC2)N=C1 33404161 QXQWTJZWQRKEKP-LLWUOSFCSA-N 318.464 5.820 0 50 DKAA O[C@H]1C[C@@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069634 CJMNVGZEQTUPFD-UNMCSNQZSA-N 300.401 5.117 0 50 DKAA Cc1cc(Cl)ccc1OC(=O)Nc1cccc2ccccc12 398814 IFTCQGQPPYJMDT-UHFFFAOYSA-N 311.768 5.413 0 50 DKAA CCCCN(C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 2162005 ZJRDVTLEIIHIQS-UHFFFAOYSA-N 316.832 5.487 0 50 DKAA CCC1(CC)O[C@H](c2ccc(C)c(OC)c2)Nc2ccccc21 253471321 POOQHKKTRDQYDJ-LJQANCHMSA-N 311.425 5.160 0 50 DKAA CCOc1ccc(Nc2nc(-c3ccc(C)cc3C)cs2)cc1 295943 YUYJEZVGOLGTMU-UHFFFAOYSA-N 324.449 5.569 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Nc1c(C)cccc1Cl 398117 GECLYNAWDXLIAK-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Clc1ccc(-c2cc(COc3ccccc3Cl)on2)cc1 1875321458 JELKYKTYVDTLLG-UHFFFAOYSA-N 320.175 5.227 0 50 DKAA CCc1cccc(CC)c1NC(=O)/C=C/c1ccccc1Cl 145158 QLNAVPWFSKYPKU-OUKQBFOZSA-N 313.828 5.117 0 50 DKAA O=C(Nc1cccc(-c2ccccc2)c1)c1ccc(Cl)cc1 2838851 XYTSFEVYUQJBOL-UHFFFAOYSA-N 307.780 5.259 0 50 DKAA C/C=C/c1c(F)c(F)c(Oc2cccc(C(C)=O)c2)c(F)c1F 471746 DLICADQGEAMGQC-HWKANZROSA-N 324.273 5.271 0 50 DKAA Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)oc1C 11667567 ZMCHZIKWQQPDDW-UHFFFAOYSA-N 305.377 5.124 0 50 DKAA CCc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1 76364 KLMKQRUZERUUOM-UHFFFAOYSA-N 321.445 5.081 0 50 DKAA O=C(c1ccccc1)c1c[nH]cc1-c1cccc(Cl)c1Cl 3105292 ZTCFORBBDRJRLA-UHFFFAOYSA-N 316.187 5.220 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F 13650630 ZAZWUQIXIGAWAN-PZAYZMLXSA-N 310.428 5.234 0 50 DKAA CCCCn1nc(C)c2c(C(F)F)cc(-c3cccs3)nc21 13961168 JYQQJDPHKVJHJD-UHFFFAOYSA-N 321.396 5.206 0 50 DKAA Cc1ccc(-c2csc(-c3c(C(C)C)ccnc3C)n2)cc1 72447048 MXJSMLKCDAOAIB-UHFFFAOYSA-N 308.450 5.612 0 50 DKAA CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@H]1CCCCCCCC(=O)O 144564657 CONYTTFKIUJZOF-MKXGPGLRSA-N 308.506 6.044 0 50 DKAA in-vitro CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1ccccc1 1006333 KIJJRVMOAZADDQ-BUHFOSPRSA-N 307.437 5.585 0 50 DKAA Cc1cc(OCCCCN2CCC[C@@H](C)C2)cc(C(C)C)c1 2822085 UOXYNYUYTJCQNG-QGZVFWFLSA-N 303.490 5.009 0 50 DKAA FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F 2576976 CFTSORNHIUMCGF-UHFFFAOYSA-N 304.233 5.097 0 50 DKAA in-vitro O=C(CCNc1ccc(C2CCCCC2)cc1)c1cccs1 409529 KZXMGCUWLOXJQO-UHFFFAOYSA-N 313.466 5.481 0 50 DKAA CC(C)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 475763 BFNHHEAAQTWYEW-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA Cc1cc(OC(=O)[C@@H]2[C@H]3CCCC[C@H]32)c(C(C)C)cc1Cl 253390158 QYKUQWDSORVDFG-LAQFHYBYSA-N 306.833 5.113 0 50 DKAA CC(C)Oc1ccccc1NC(=O)c1ccc(Cl)cc1Cl 36003 WIASZROEOGZVOP-UHFFFAOYSA-N 324.207 5.033 0 50 DKAA Cc1cccc(C)c1NC(=O)/C(=C/c1ccco1)c1ccccc1 452235 DKSVQABJXVUXBF-XMHGGMMESA-N 317.388 5.076 0 50 DKAA O=C(CSc1ccccc1)Nc1ccccc1-c1ccccc1 2644939 UISAKULWAQLMOS-UHFFFAOYSA-N 319.429 5.084 0 50 DKAA CCCCCC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1 5501996 RVKCRSPSFDFAKY-UHFFFAOYSA-N 310.393 5.042 0 50 DKAA Cc1cc2c(cc1C)[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2 36513 PKCNIDXYIUIOSK-GFCCVEGCSA-N 320.219 5.084 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)Nc1ccc(Cl)cc1 140418 MJSPCJPINHUFEN-UHFFFAOYSA-N 302.805 5.416 0 50 DKAA O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccc1F 398546 RLCYXVAQGGHXTA-UHFFFAOYSA-N 321.355 5.213 0 50 DKAA CCn1c2ccccc2c2cc(CN3C[C@H](C)C[C@@H](C)C3)ccc21 1229341 OWFDFCVDGQSEPP-IAGOWNOFSA-N 320.480 5.292 0 50 DKAA CCCCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 1744688 KCEKGDBUSZRGAE-UHFFFAOYSA-N 324.449 5.400 0 50 DKAA Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C 3091449 WZIXVJNRESAQLC-UHFFFAOYSA-N 310.400 5.581 0 50 DKAA O=C(N1CCCCCC1)N1c2ccccc2C=Cc2ccccc21 191140 XDFWEBGYVSJWDV-UHFFFAOYSA-N 318.420 5.305 0 50 DKAA C[C@H](Cc1ccsc1)N[C@H](C)c1ccc(Cl)c(Cl)c1 109930024 YSCALJPQBUFNKC-GHMZBOCLSA-N 314.281 5.337 0 50 DKAA C[C@@]12N=N[C@@](c3ccccc3)([C@@H]3CC[C@@H]31)[C@]2(C)Cc1ccccc1 216377340 PADNZVDIAXXCGO-POHUPDAJSA-N 316.448 5.395 0 50 DKAA CCOc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 288222 JKQMKDMTSXRKNL-UHFFFAOYSA-N 317.388 5.005 0 50 DKAA CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 3978741 RSWGJHLUYNHPMX-BWPNAZKDSA-N 302.458 5.206 0 50 DKAA in-vitro C(=C/[C@@H]1C(c2ccccc2)=NN[C@@H]1c1ccccc1)\c1ccccc1 670431506 SBVZPGUSVXOCDH-FYBNUODKSA-N 324.427 5.065 0 50 DKAA C/C=C/c1c(F)c(F)c(Oc2cccc(OC)c2)c(F)c1F 471980 YJDMOKKDJUXNCI-HWKANZROSA-N 312.262 5.077 0 50 DKAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccc(Cl)cc1 3683847 IMZVYMDQVZARAQ-IBGZPJMESA-N 324.855 5.297 0 50 DKAA CC(C)(C)[Si](C)(C)[C@@H](c1ccccc1)n1ccc2ccccc21 195813500 BDHLHKOBMJWLQA-FQEVSTJZSA-N 321.540 6.278 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C)cc1Cl 398835 ZBDPQUSQWXZEHL-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1cc(C)c(NC(=O)/C=C/c2c(F)cccc2Cl)c(C)c1 474697 SZFQWQOTMKRGTI-BQYQJAHWSA-N 317.791 5.056 0 50 DKAA CCCCc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 2859086 GTCYVFPNPZJPMD-HNNXBMFYSA-N 313.466 5.149 0 50 DKAA CCCCc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 3061390 PPLNDXMTMXUCND-UHFFFAOYSA-N 322.235 5.588 0 50 DKAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC 4215860 FMMOOAYVCKXGMF-MVKOLZDDSA-N 308.506 6.363 0 50 DKAA O=C(Nc1c(Cl)cccc1Cl)Oc1ccccc1Cl 398082 HQTHYNXYKMHJNJ-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1 461787 QVSRLQGACTXBHY-INIZCTEOSA-N 317.388 5.221 0 50 DKAA CC(C)=C1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4102265 KGMSWPSAVZAMKR-ONCXSQPRSA-N 302.458 5.350 0 50 DKAA biogenic,in-vitro CCCCCc1ccc(OC(=O)c2ccc(CCC)cc2)cc1 5821137 WNBFPAKRCJNBBS-UHFFFAOYSA-N 310.437 5.591 0 50 DKAA CCc1ccccc1-n1nc(-c2ccccc2)cc1-c1ccccc1 6125615 GOQTWWJBOSZWRW-UHFFFAOYSA-N 324.427 5.769 0 50 DKAA CCCC[C@H](CC)COC(=O)CCOC[C@H](CC)CCCC 139128946 UNOAFRLZQCJROS-MSOLQXFVSA-N 314.510 5.369 0 50 DKAA Cc1ccc(N=NC(=NNc2ccccc2)c2ccccc2)cc1 256231789 TYLDKKLAWINVKP-UHFFFAOYSA-N 314.392 5.553 0 50 DKAA Clc1ccc(OCCCCN2CCCCCC2)cc1Cl 2838840 MCHJCNTUDKHTSQ-UHFFFAOYSA-N 316.272 5.028 0 50 DKAA COc1cc(OC(F)F)ccc1-c1cccc(C(F)F)c1F 2325827745 PGJULOUTVNNAAB-UHFFFAOYSA-N 318.241 5.040 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 409028 BIFCPKMCGBSOET-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA Cc1ccc(-c2ccc(OC(=O)c3ccccc3)c(C)c2)cc1 1086621 RQHBXVJNESLXCF-UHFFFAOYSA-N 302.373 5.190 0 50 DKAA C(=C/c1nc2ccccc2n1Cc1ccccc1)\c1ccccc1 4813225 SSQBXNWNNOTSQE-FOCLMDBBSA-N 310.400 5.255 0 50 DKAA Cc1ccc(N(c2ccccc2)c2ccccc2C(=O)O)cc1 345555 JVGSSCIGLFHDLI-UHFFFAOYSA-N 303.361 5.163 0 50 DKAA O=C(Nc1ccccc1Cl)Nc1c(Cl)cccc1Cl 398090 DDXNFYJZPRCFGD-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CCCCN(Cc1ccccc1)Cc1ccc(OC)c(C)c1C 2893729 KPHVTZSOWDALPT-UHFFFAOYSA-N 311.469 5.114 0 50 DKAA O=C(NC1CCCCCC1)c1cc2c(ccc3ccccc32)o1 314998 ZQAABKCWLROSGN-UHFFFAOYSA-N 307.393 5.039 0 50 DKAA CSc1ccccc1NC(=S)Nc1cccc(Cl)c1C 610411 PVCNIAUFALOGLQ-UHFFFAOYSA-N 322.886 5.179 0 50 DKAA CCc1ccc(-c2cc(NC3CCCC3)c3ccccc3n2)cc1 4542553 FPSULLRXPSAOSP-UHFFFAOYSA-N 316.448 5.819 0 50 DKAA CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)OC 13508798 OFIDNKMQBYGNIW-FFTKBTNWSA-N 318.501 6.305 0 50 DKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O 30691356 UUBHZHZSIKRVIV-KCXSXWJSSA-N 302.458 5.993 0 50 DKAA in-man Cc1ccc(C)c(Nc2nc(C(F)(F)F)nc3ccccc23)c1 72240708 QNEKBZFIGUARJY-UHFFFAOYSA-N 317.314 5.009 0 50 DKAA CCc1cc(=O)oc2cc3oc(C)c(-c4ccccc4)c3cc12 95178 OURWAXSEHGSHNA-UHFFFAOYSA-N 304.345 5.077 0 50 DKAA biogenic CCN(CC)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 73557 ANTDPYRQYDVLLI-UHFFFAOYSA-N 323.465 5.400 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1 287680 MYKAABVBHNHLQD-ZDUSSCGKSA-N 307.393 5.507 0 50 DKAA Cc1c(F)cccc1NC(=S)Nc1cccc2ccccc12 620135 SGMASGIADRSPJK-UHFFFAOYSA-N 310.397 5.096 0 50 DKAA Cc1cc(NCc2cccc(Cl)c2)nc2cc(Cl)ccc12 19720740 QBUCCINXYSJVBS-UHFFFAOYSA-N 317.219 5.462 0 50 DKAA CCCCCc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1 245189211 ASFHPAUFWGSVGY-UAPYVXQJSA-N 316.485 5.931 0 50 DKAA CC(C)Oc1c(-c2ccccc2O)cc(Cl)c2cccnc12 263624717 SWPUTMNUROMYPK-UHFFFAOYSA-N 313.784 5.048 0 50 DKAA CC(C)(C)C1=C/C(=C\c2ccccc2)C(C(C)(C)C)=C(O)C1=O 5022956 PCPUFADPPJYLKZ-NTCAYCPXSA-N 310.437 5.483 0 50 DKAA CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1 392854 PLPDLORDBCVSCW-UHFFFAOYSA-N 315.244 5.180 0 50 DKAA CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 43757391 PQGMAKFMGGZKBA-UVHAVTLWSA-N 300.486 5.545 0 50 DKAA Cn1ccc2cccc(-c3ccc(CCCCCC(=O)O)cc3)c21 2325817616 HAKKLIFQORWWJC-UHFFFAOYSA-N 321.420 5.033 0 50 DKAA Cc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1C 440592 CEMDYUYXCBIYQW-UHFFFAOYSA-N 308.450 5.787 0 50 DKAA CCc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 993497 OPYUXUKDRZAIFV-UHFFFAOYSA-N 301.389 5.168 0 50 DKAA CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1 1713960 MJFJKKXQDNNUJF-HNNXBMFYSA-N 309.478 5.015 0 50 DKAA biogenic,world CC(C)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 3904662 FXGJZXFBIJOPDP-FMIVXFBMSA-N 310.828 5.516 0 50 DKAA Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 4020810 DTHOIRQMEIZRRN-QFIPXVFZSA-N 312.416 5.351 0 50 DKAA CCCCC(c1ccccc1)(c1ccccc1)c1ccccc1 49959306 AVBSAVUEELODMJ-UHFFFAOYSA-N 300.445 6.211 0 50 DKAA COc1ccc([C@@H]2O[C@@H]3CCCC[C@H]3c3sc(C)cc32)cc1 242750490 ZOQNJVDNPLBKAE-NXHRZFHOSA-N 314.450 5.211 0 50 DKAA CCCCOc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1 2997543 JWXJEBNUBXWOIP-UHFFFAOYSA-N 317.816 5.080 0 50 DKAA CCCCc1ccc(NC(=O)c2cccc3ccccc23)cc1 5468064 STMKSOAPPNDGFC-UHFFFAOYSA-N 303.405 5.435 0 50 DKAA Cc1cc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 398411 DUELTCXIJSCKGJ-UHFFFAOYSA-N 323.223 5.563 0 50 DKAA CCCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 2964042 LLLNLBODXMDRQE-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA Clc1c(-c2nc(-c3cccs3)no2)sc2ccccc12 4686662 RYUYPUXELXAKSS-UHFFFAOYSA-N 318.810 5.333 0 50 DKAA Cc1ccnc(NC(=O)c2cc3sc4ccccc4c3s2)c1 521565 WAMDKAQKZAAPOR-UHFFFAOYSA-N 324.430 5.072 0 50 DKAA CCCc1nc2ccccc2n1Cc1ccc2ccccc2c1 1447013 SGVKFLQXOITHKW-UHFFFAOYSA-N 300.405 5.190 0 50 DKAA CCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(F)cc1)N2 35360474 XJQJXDNUQCQSBP-LSTHTHJFSA-N 311.400 5.023 0 50 DKAA Cc1cccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2C)c1 64984689 SXPWCJDCSHEJPW-FQEVSTJZSA-N 322.452 5.453 0 50 DKAA c1ccc(-c2ccc(CSc3nc4ccccc4o3)cc2)cc1 33274 ZWGKUJNGPXYSCZ-UHFFFAOYSA-N 317.413 5.787 0 50 DKAA O=C(Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 187543 LLMJQNQPWAGSDT-UHFFFAOYSA-N 324.383 5.154 0 50 DKAA Cc1nn(C)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 2740480 YZPJEECRCFLFLU-UHFFFAOYSA-N 323.346 5.035 0 50 DKAA c1ccc(-c2cc(NC3CCCCC3)c3ccccc3n2)cc1 5738423 PBQFPWPBKJGLIC-UHFFFAOYSA-N 302.421 5.646 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC(F)(F)[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 25544894 SOFSLLOPABHKHQ-CZNMUHBBSA-N 310.428 5.234 0 50 DKAA CC(C)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1 1800562 AJUCEQZWEDGYIP-UHFFFAOYSA-N 316.400 5.696 0 50 DKAA C[n+]1c(/C=C/c2ccc(Cl)c(Cl)c2)ccc2ccccc21 4377474 UDJGEQYXKUYNFG-RMKNXTFCSA-N 315.223 5.142 0 50 DKAA COc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1 4820827 BWNVWBAPVYDRDV-MDWZMJQESA-N 317.413 5.629 0 50 DKAA CC[C@H](C)c1ccccc1OCCCCN1CCCCCC1 2838818 XVJBQXICCLJXSL-SFHVURJKSA-N 303.490 5.235 0 50 DKAA CCCCC/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)O 4546433 GCZRCCHPLVMMJE-WXMXURGXSA-N 320.473 5.188 0 50 DKAA in-vitro O[C@@H]1C[C@@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069630 CJMNVGZEQTUPFD-RBBKRZOGSA-N 300.401 5.117 0 50 DKAA CC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C)cc3)cc2)CC1 245189274 JRYFWCUZUPSCIL-IYARVYRRSA-N 322.448 5.898 0 50 DKAA O=C(Nc1ccccc1F)C1[C@H]2CCC=CCCC=CCC[C@H]12 252599416 DIQSLHLCUIAGSI-NRAVZPKASA-N 313.416 5.093 0 50 DKAA c1ccc(Oc2ccc(Nc3ncnc4ccccc34)cc2)cc1 104659 RJOICMFRJBMONF-UHFFFAOYSA-N 313.360 5.166 0 50 DKAA in-vivo Cc1ccc(C)c(NC(=O)c2oc3cc(C)c(C)cc3c2C)c1 616949 AJFRRJRATIMNDZ-UHFFFAOYSA-N 307.393 5.227 0 50 DKAA CCOc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=S)c2c1 5686515 DRLNLQHDPOBLOI-YHYXMXQVSA-N 307.846 5.290 0 50 DKAA CC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 144403 KVNMDVQAOYUQEB-UHFFFAOYSA-N 324.207 5.033 0 50 DKAA CC[C@@H](C)Nc1cc(C(C)C)nc2c(-c3ccccc3)c(C)nn12 2231363 AUSZCMDPLBKVJQ-CQSZACIVSA-N 322.456 5.039 0 50 DKAA CCC(CC)Nc1cc(-c2ccc(OC)cc2)nc2ccccc12 4542548 PVHYHOSQFSUMIK-UHFFFAOYSA-N 320.436 5.511 0 50 DKAA CCCCC/C=C/C[C@H]1O[C@H]1C/C=C/C/C=C/CCCC(=O)O 4544315 DXOYQVHGIODESM-BRJJOQCFSA-N 320.473 5.428 0 50 DKAA endogenous,in-man CCCCC/C=C\CCCC/C=C\CCCCCCC(=O)O 5972969 DONHHCGFNMNGPH-ASZCUJMBSA-N 308.506 6.665 0 50 DKAA in-vitro Cc1cc2c(cc1C)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2 36519 GJOSMJRGSQNWDS-CYBMUJFWSA-N 320.219 5.084 0 50 DKAA COc1cccc2c(Cl)c(-c3ccccc3)c(Cl)nc12 162376 HCBGBBAKJVKMPV-UHFFFAOYSA-N 304.176 5.217 0 50 DKAA CC(C)(C)c1cc(-c2ccc(F)cc2)cc(C(C)(C)C)[s+]1 5284236 CEGLSNXEIBTGDV-UHFFFAOYSA-N 303.466 6.430 0 50 DKAA Cc1cc(NC[C@@H](C)c2ccccc2)nc2cc(Cl)ccc12 23550141 YWUBAZNACHFIRS-CQSZACIVSA-N 310.828 5.412 0 50 DKAA Cc1nn2c(-c3ccccc3Cl)ccnc2c1-c1ccccc1 71754940 FELPQQFUYQTWRH-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253598151 UIMCFPFFKWDMST-NHQKPONWSA-N 300.486 5.545 0 50 DKAA CC1=CC(C)(C)N2C(=O)/C(=C/c3cccs3)c3cc(C)cc1c32 1740816760 ULCGCQCBSRNYSA-LICLKQGHSA-N 321.445 5.139 0 50 DKAA CC(=O)c1ccc(CCCCCc2ccc(C(C)=O)cc2)cc1 1556084 FIERTOBUROGWLU-UHFFFAOYSA-N 308.421 5.047 0 50 DKAA CCCCC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 5465027 MSLPENOQUIBUKD-JTQLQIEISA-N 303.233 5.084 0 50 DKAA C/C=C\[C@]1(O)C[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C 216536826 VBALKKWIEXBPID-HOEGMYMGSA-N 314.494 5.426 0 50 DKAA CC1=CC(C)(C)Nc2cccc3c2c1cn3Cc1ccccc1 253413359 UOUVEOWLOSTJRN-UHFFFAOYSA-N 302.421 5.297 0 50 DKAA biogenic CCc1ccc(O[P@](C)(=O)Nc2cc(Cl)ccc2C)cc1 288788 KSKLUXPGLMYIOZ-NRFANRHFSA-N 323.760 5.525 0 50 DKAA C[C@@H](CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 859786 LULJILBQVSPFSK-NSHDSACASA-N 308.208 5.126 0 50 DKAA O=C1C[C@@H](c2cccc3ccccc23)c2ccc3ccccc3c2N1 1018029 MCWLQDJISGKOGA-NRFANRHFSA-N 323.395 5.467 0 50 DKAA CCc1cccc(C)c1NC(=O)c1oc2ccc(C)cc2c1C 11692728 NNPKXKQISBTPEP-UHFFFAOYSA-N 307.393 5.173 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)Nc1c(C)cccc1Cl 398245 RMANFVKJQJKBRP-UHFFFAOYSA-N 309.196 5.254 0 50 DKAA CC[C@H](C(=O)N1c2ccccc2C(C)=CC1(C)C)c1ccccc1 1176156 CGXZMDQNEOKMME-SFHVURJKSA-N 319.448 5.409 0 50 DKAA CC[C@](C)(C1CCCCC1)C(O)(c1ccccc1)c1ccccc1 4557323 IDSWJLYOJWDYGQ-JOCHJYFZSA-N 322.492 5.919 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]3CC4(C[C@@]3(C)CC[C@H]12)OCCO4 5276645 BEOMRRDWYQFWPP-FGSPNWDHSA-N 318.501 5.162 0 50 DKAA Cc1cc(Cl)cc(C)c1OC(=O)Nc1cccc(Cl)c1C 397758 JDEPUQCLPDNBPU-UHFFFAOYSA-N 324.207 5.530 0 50 DKAA CC(C)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 442585 VSOINTPJONHUTG-UHFFFAOYSA-N 308.208 5.369 0 50 DKAA O=C(Cc1ccccc1)N1c2ccccc2Sc2ccccc21 1022328 ODRJXAKDUXFICI-UHFFFAOYSA-N 317.413 5.059 0 50 DKAA in-vivo Fc1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1 1170480 VIAJINJDUUKZOH-UHFFFAOYSA-N 318.351 5.246 0 50 DKAA COc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12 290747 FKWMXABZWMTISA-UHFFFAOYSA-N 316.615 5.067 0 50 DKAA O=C(c1cc(F)cc(Cl)c1)c1ccc(Cl)c(Cl)c1 4264701 RLKQDGGKBDSEHK-UHFFFAOYSA-N 303.547 5.017 0 50 DKAA c1ccc(CCC[C@@H]2CCCN(c3nc4ccccc4o3)C2)cc1 2325842473 ZTAKPOWCOLONKD-GOSISDBHSA-N 320.436 5.067 0 50 DKAA Cc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 296773 LVELUNXFJJPANG-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=N)O 198773000 BNBSCAZCQDLUDU-AVHBIOJASA-N 303.490 6.667 0 50 DKAA Fc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 171892 NPDMAOGSLIQGRE-UHFFFAOYSA-N 304.777 5.346 0 50 DKAA c1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 4154941 JMYRRXROZQWBCB-GOSISDBHSA-N 304.418 5.104 0 50 DKAA CC(C)(C)c1cc(-c2ccc(Cl)cc2)cc(C(C)(C)C)[s+]1 5284235 DAVJNVNLSNQASJ-UHFFFAOYSA-N 319.921 6.945 0 50 DKAA CC1=C(C)/C(=C2/C=C3C=C(c4[nH]cc(C)c4C)CC[C@H]3CC2)N=C1 33404160 QXQWTJZWQRKEKP-UBZKEQBWSA-N 318.464 5.820 0 50 DKAA Cc1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1C 72240706 VHMYWCAAAHGVEC-UHFFFAOYSA-N 317.314 5.009 0 50 DKAA CCc1cccc(C)c1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 2745570 YZVAAGLSDLAYFO-NTCAYCPXSA-N 321.464 5.507 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@H](C)c2ccc(F)cc2)o1 5031748 KMABIVLEAYUVMA-DZGCQCFKSA-N 303.421 5.134 0 50 DKAA CCCC[C@H](CC)CO[PH](=O)OC[C@@H](CC)CCCC 100649791 HZIUHEQKVCPTAJ-HOTGVXAUSA-N 306.427 5.842 0 50 DKAA CC1=C(C)[C@@]2(C)[C@H](C)C(=O)[C@@]1(C)[C@@H]1c3cccc4cccc(c34)[C@@H]12 253599111 MFYWBMCAVXRNIN-MLANFMPGSA-N 316.444 5.602 0 50 DKAA Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C 392303 QESBFOLDJXTKOX-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA Cc1ccccc1NC(=O)c1ccccc1Oc1ccccc1 445151 DEKTWWBXUTWUTG-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA Cc1cc(C)cc(OC(=O)N(c2ccccc2)c2ccccc2)c1 1067579 WYOSITCJZXRBHR-UHFFFAOYSA-N 317.388 5.641 0 50 DKAA CCCCc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 2975644 LGFRFKJLAQQLNJ-UHFFFAOYSA-N 311.425 5.069 0 50 DKAA CCOc1ccccc1OCCOc1ccc([C@@H](C)CC)cc1 4701956 OVALSCDUFLJTOY-INIZCTEOSA-N 314.425 5.057 0 50 DKAA O=C(Nc1ccc(Cl)cc1Cl)[C@@]12CC[C@H]3C[C@@H](CC1)[C@H]2C3 229996573 BHVLOWZDDOFWOE-ZKAWZIJESA-N 324.251 5.148 0 50 DKAA CCn1c2ccccc2c2cc(CN3C[C@@H](C)C[C@H](C)C3)ccc21 1229340 OWFDFCVDGQSEPP-IRXDYDNUSA-N 320.480 5.292 0 50 DKAA CCCOc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 2981326 CQJRRGLCSGHVMI-UHFFFAOYSA-N 320.392 5.273 0 50 DKAA c1ccc(CCC(CCc2ccccc2)c2ccncc2)cc1 13208952 RWNXMNLTEMDVIG-UHFFFAOYSA-N 301.433 5.431 0 50 DKAA CC[C@H](Nc1cc(Cl)cc(-c2ccncc2)c1)c1ccncc1 2325840209 TXVAYSXHNYTTPA-IBGZPJMESA-N 323.827 5.360 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1Cl 240922 ORHIGKRQNZQEPL-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 396648 QDGIEIGBQXURRS-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA c1ccc(-c2cccc([C@@H](c3ccccc3)n3ccnc3)c2)cc1 5532247 ATSOTOVHPNXHIV-JOCHJYFZSA-N 310.400 5.188 0 50 DKAA CC[C@@H](NC(=O)c1c(Cl)cccc1Cl)c1ccc(C)cc1 13329612 KVCYEZPZIUZSEJ-OAHLLOKOSA-N 322.235 5.183 0 50 DKAA CN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)cc1 229742890 FMGWLRGHPXVIMS-MHTWAQMVSA-N 311.469 5.109 0 50 DKAA biogenic CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2c(C)cc(C)cc21 445326 HJTLVXWZOHRUBU-UHFFFAOYSA-N 320.436 5.537 0 50 DKAA CC(C)(C)c1cc(Cl)ccc1OCCCCN1CCCCC1 3461621 RBVQYUNJNREGRF-UHFFFAOYSA-N 323.908 5.282 0 50 DKAA CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccccc21 3624031 PURCCNBPWTXDHB-INIZCTEOSA-N 324.493 5.164 0 50 DKAA in-vitro C[C@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4988281 DSFVTRCLYACVIR-HNNXBMFYSA-N 317.517 5.362 0 50 DKAA CC(C)P(c1ccccc1-c1nc2ccccc2n1C)C(C)C 86029417 RGYYYYMIZGKBRJ-UHFFFAOYSA-N 324.408 5.164 0 50 DKAA CC(=O)c1ccc2sc3ccc(Br)cc3c2c1 602993660 ZEFWUNKKWUMIBD-UHFFFAOYSA-N 305.196 5.020 0 50 DKAA CCc1cccc(CC)c1NC(=O)Nc1ccc(C(C)C)cc1 392900 QJTZGIZFONXHDJ-UHFFFAOYSA-N 310.441 5.579 0 50 DKAA c1ccc(-c2ccc([C@@H](c3ccccc3)n3ccnc3)cc2)cc1 3871723 OCAPBUJLXMYKEJ-JOCHJYFZSA-N 310.400 5.188 0 50 DKAA biogenic,world CC[C@@](C/C=C/c1ccccc1)(c1ccccc1)N(C)CC1CC1 5923781 VCZSWYIFCKGTJI-UQNNOOFXSA-N 319.492 5.737 0 50 DKAA investigational CCC[C@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 27647171 OPPIPPRXLIDJKN-LNRPRRCASA-N 320.473 5.188 0 50 DKAA endogenous,in-man O=C(OCCCC1CCCC1)C1=C(c2ccccc2)CCCC1 2325817764 UPVQHRAIQYDIBH-UHFFFAOYSA-N 312.453 5.528 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)Oc1ccc(F)cc1Cl 397710 BPCDPJKLBPPKGQ-UHFFFAOYSA-N 314.143 5.052 0 50 DKAA CC[C@H](C)c1ccccc1OCCCN(C)Cc1ccccc1 2825395 VKZUXKFTDPLPAS-SFHVURJKSA-N 311.469 5.101 0 50 DKAA Clc1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1 6243843 MTIPICCXAJTMGK-UHFFFAOYSA-N 308.812 5.155 0 50 DKAA O=C1CCCCCCCCCCCC(=O)C1Cc1ccccc1 43214679 BZPOWCYOJKGPKL-UHFFFAOYSA-N 314.469 5.288 0 50 DKAA O[C@@]1(c2ccccc2)c2ccccc2Sc2ccc(Cl)cc21 44125304 IUNGAZPEFGEIRS-IBGZPJMESA-N 324.832 5.089 0 50 DKAA CC[C@@H](N[C@H](C)c1ccc(-c2ccccc2)o1)c1ccncc1 163793821 KTMGDXYTURYKAQ-CRAIPNDOSA-N 306.409 5.144 0 50 DKAA CSc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 398209 ORYKDXJRLVFYNZ-UHFFFAOYSA-N 306.818 5.014 0 50 DKAA C(=C/c1nc(Oc2ccccc2)c2ccccc2n1)\c1ccccc1 4700905 GQUVPHZDWRIFIN-FOCLMDBBSA-N 324.383 5.593 0 50 DKAA O=C(Nc1cccc(F)c1)N1CCCCC[C@H]1c1cccs1 15867156 YECBJZYXXLKMKD-HNNXBMFYSA-N 318.417 5.036 0 50 DKAA c1ccc(-c2cnn3c(-c4ccc5ccccc5c4)ccnc23)cc1 67630548 BEDAMDAGVXDDSQ-UHFFFAOYSA-N 321.383 5.217 0 50 DKAA Fc1cccc(COc2ccccc2CNc2ccccc2)c1 469481 WXLHGVADSVDFPI-UHFFFAOYSA-N 307.368 5.017 0 50 DKAA c1ccc([C@@H]2Oc3ccccc3[C@H]3Oc4ccccc4C[C@H]32)cc1 1057575 SXZDARLYEGHHER-YUXAGFNASA-N 314.384 5.113 0 50 DKAA CCCCc1cc(=O)oc2cc(C)c3c(C(C)(C)C)coc3c12 2095862 WWVSCKCSOLDXAU-UHFFFAOYSA-N 312.409 5.488 0 50 DKAA biogenic CCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1 3000398 NLVYWCRLGFDESU-UHFFFAOYSA-N 303.490 5.019 0 50 DKAA CC(C)c1nc(-c2c(-c3ccccc3)[nH]c3ccccc23)cs1 1875353530 WLLPURPDMRHRGJ-UHFFFAOYSA-N 318.445 6.082 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1cccc(Cl)c1Cl 397033 HLPALRKIIBYALX-UHFFFAOYSA-N 323.223 5.508 0 50 DKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1cccc(Cl)c1Cl 396430 VLHIQHJBOHZZSP-SKDRFNHKSA-N 302.201 5.121 0 50 DKAA CCc1ccc(/C=C/c2ccc(/C=C/c3ccccc3)cc2)cc1 3123875 FNXZXLIQOZUGCU-SQIWNDBBSA-N 310.440 6.590 0 50 DKAA Cc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1C 72240709 CNZWNBCWBALNAN-UHFFFAOYSA-N 317.314 5.009 0 50 DKAA c1cc(CN[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc(CC2CCC2)c1 2325841716 DTDUNBOWLDMHKV-YPAWHYETSA-N 311.513 5.478 0 50 DKAA Cc1cccc(NC(=O)Oc2ccc(Cl)c(Cl)c2)c1C 398414 MXDWZKJSEZFHND-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@]12C 251975397 DIRFKRKDYVZWDV-XNTISYABSA-N 302.502 5.624 0 50 DKAA Cc1ccc2ccccc2c1CSCC(=O)Nc1ccccc1 58726 SJQSIHGLNPMWSU-UHFFFAOYSA-N 321.445 5.020 0 50 DKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 3843707 HYRVUPNSVAXEHE-BOQPXBONSA-N 318.501 5.162 0 50 DKAA biogenic COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]12 3983875 OVXRPXGVKBHGQO-VURPSTOHSA-N 316.485 5.295 0 50 DKAA biogenic CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 253500126 XENJGIABFDWSKQ-QAHMESRPSA-N 318.545 5.950 0 50 DKAA biogenic O=C(O)c1c(-c2ccc(C(F)(F)F)cc2)coc1C1CCCC1 725246420 MMUIWCAYHZFOIU-UHFFFAOYSA-N 324.298 5.321 0 50 DKAA CC[C@@H](C)c1ccc(-c2nc3ccccc3c(C(=O)O)c2C)cc1 205226 QQZVTZPTOOQWAJ-CYBMUJFWSA-N 319.404 5.422 0 50 DKAA O=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12 389198 OAXACVUBJMHKTD-UHFFFAOYSA-N 312.372 5.637 0 50 DKAA O=C(Nc1cccc2ccccc12)OC/C=C/c1ccccc1 1732646 PQJVJGKWTBZRLG-JXMROGBWSA-N 303.361 5.102 0 50 DKAA c1ccc(S[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 2879408 UXIMMRDGYLEPLZ-IBGZPJMESA-N 316.429 5.445 0 50 DKAA CC(C)(CCOCc1ccccc1)Nc1ccccc1Cl 257355041 KEXYAYZJBMLTHS-UHFFFAOYSA-N 303.833 5.137 0 50 DKAA COc1ccc2ccccc2c1CNc1ccccc1SC 279758 OWLBERZLONAUOM-UHFFFAOYSA-N 309.434 5.182 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)N(C)C1CCCCC1 397193 CKZUNFIZJRFEOI-UHFFFAOYSA-N 316.489 5.730 0 50 DKAA Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)oc2ccccc12 1172637 ZRYHSPRXZNAZDX-UHFFFAOYSA-N 320.175 5.300 0 50 DKAA Cc1ccc2cccc(OCCCOc3ccc(C)c(C)c3)c2n1 2821774 VMMNQUORDWXRAT-UHFFFAOYSA-N 321.420 5.008 0 50 DKAA CCCCCCOc1ccc2cc(CCCC(=O)O)ccc2c1 3106192 QGVHEERJPLLAOH-UHFFFAOYSA-N 314.425 5.206 0 50 DKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC 4474575 FMMOOAYVCKXGMF-MURFETPASA-N 308.506 6.363 0 50 DKAA biogenic,in-man CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257345832 KKENXXHGYQAODG-QOSKGKSSSA-N 316.529 5.870 0 50 DKAA CCc1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 473182 JREVXEVRCOHCGA-LBPRGKRZSA-N 319.857 5.022 0 50 DKAA Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 3683800 WUPBTHQQZHRZBZ-UHFFFAOYSA-N 301.345 5.147 0 50 DKAA c1ccc(-c2nc(NC3CCCCC3)c3ccccc3n2)cc1 13633707 DIKXFQQKKWIAMK-UHFFFAOYSA-N 303.409 5.041 0 50 DKAA O=C(Nc1nc2ccccc2s1)Nc1cccc2ccccc12 2594733 JKGUWXHDDVUFDQ-UHFFFAOYSA-N 319.389 5.094 0 50 DKAA Clc1ccc2c([C@H](c3ccccc3)N3CCCC3)c[nH]c2c1 1775971212 PGFNPVRMQGDQIP-IBGZPJMESA-N 310.828 5.007 0 50 DKAA CCc1cc(=O)oc2cc(C)c3c(-c4ccc(F)cc4)coc3c12 95455 FJICZGNJQMVHEG-UHFFFAOYSA-N 322.335 5.216 0 50 DKAA biogenic CC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 456624 RQBOJUZGNHNFNR-CYBMUJFWSA-N 308.208 5.126 0 50 DKAA CCCOc1ccccc1NC(=O)Nc1cccc2ccccc12 2593887 UJGWZTZNKUBGEP-UHFFFAOYSA-N 320.392 5.273 0 50 DKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3)o2)cc1 4839974 RLLKMPWOJSQOLD-UHFFFAOYSA-N 323.417 5.133 0 50 DKAA Cc1c(Cl)cccc1NC(=O)N1CCC[C@@H]1c1cccs1 15837577 ATQRSBZALAYZRH-CQSZACIVSA-N 320.845 5.079 0 50 DKAA O=C(Nc1ccccc1F)[C@@H]1[C@H]2CCC=CCCC=CCC[C@H]21 252599415 DIQSLHLCUIAGSI-MNZLEMJZSA-N 313.416 5.093 0 50 DKAA Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1C 35575 FJVKZODHTMTWNA-UHFFFAOYSA-N 315.825 5.424 0 50 DKAA Cc1sc2ncnc(Nc3ccc(Cl)cc3Cl)c2c1C 288786 VUYFPDBYZKYNRF-UHFFFAOYSA-N 324.236 5.359 0 50 DKAA Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 2857959 HGDAZGRSCPZRJV-UHFFFAOYSA-N 313.400 5.127 0 50 DKAA CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@](C)(C(=O)O)CCC[C@]21C 4027028 RWWVEQKPFPXLGL-PIKOESSRSA-N 302.458 5.206 0 50 DKAA biogenic CC(C)=C1C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4404486 KGMSWPSAVZAMKR-RAUXBKROSA-N 302.458 5.350 0 50 DKAA biogenic,in-vitro c1cc2ccc1CCCCCCCCCCc1ccc(cc1)C2 71782782 ZUFMJDWKNAFOGT-UHFFFAOYSA-N 306.493 6.497 0 50 DKAA Brc1cccc(-n2c3ccccc3c3ccccc32)c1 85210590 ZKGHGKNHPPZALY-UHFFFAOYSA-N 322.205 5.546 0 50 DKAA Cc1c(Cl)cccc1NC(=O)c1cccc(Cl)c1Cl 318374 IBUONIJWXNIHFY-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA c1ccc(OCCCCCCCCCOc2ccccc2)cc1 71767199 XLXSMSXOZRIPJG-UHFFFAOYSA-N 312.453 5.875 0 50 DKAA CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254893787 DLORHIIBROWKJP-IVECGHKRSA-N 304.518 5.824 0 50 DKAA CCCc1cc(=O)oc2c(C)c(O[C@@H](C)c3ccccc3)ccc12 306646 YXEFWVCTKZUNNK-HNNXBMFYSA-N 322.404 5.194 0 50 DKAA CCCCN(CCCC)C(=O)Nc1cccc(Cl)c1Cl 2171340 KZEMDLLHTKCHRW-UHFFFAOYSA-N 317.260 5.428 0 50 DKAA Cc1ccccc1SC(=O)Nc1cccc(C(F)(F)F)c1 3086121 ZVRAPNQRLAHKQM-UHFFFAOYSA-N 311.328 5.338 0 50 DKAA CC[C@H](NC(=O)Nc1cccc(C)c1C)c1ccc(Cl)cc1 13329049 QYNXIVLWTGCPQM-INIZCTEOSA-N 316.832 5.230 0 50 DKAA C[C@@H](Nc1cccc(C(C)(F)F)c1)c1nc2ccccc2o1 187052957 ZUYJTOABLTYNMT-LLVKDONJSA-N 302.324 5.113 0 50 DKAA Cc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl 122490 SQZIIANIVQZGBI-UHFFFAOYSA-N 315.583 5.174 0 50 DKAA O=C(Nc1ccc(/C=C/c2ccccc2)cc1)c1ccc(F)cc1 271048 AQPCCNZQKPMKEX-VOTSOKGWSA-N 317.363 5.248 0 50 DKAA C/C=C(/CC[C@H](/C=C/Sc1ccccc1)C(C)C)C(=O)OC 43763011 RJUGXSVWZPDOOU-IDZNIIFBSA-N 318.482 5.464 0 50 DKAA Cc1cc(Cl)cc(Cl)c1NC(=S)N(C(C)C)C(C)C 258839842 WNSAWEDQBTULHN-UHFFFAOYSA-N 319.301 5.117 0 50 DKAA Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 342081 IKZDMJSZEMDIMC-UHFFFAOYSA-N 312.372 5.116 0 50 DKAA O=C(c1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(Cl)c1 4290052 DICKMPDMUNAUKC-UHFFFAOYSA-N 320.002 5.531 0 50 DKAA C[C@@H](NC(=S)Nc1ccccc1)c1ccc(C(C)(C)C)cc1 13670218 ZREZRTJMYSLJMQ-CQSZACIVSA-N 312.482 5.032 0 50 DKAA Brc1ccccc1N(c1ccccc1)c1ccccc1 95935131 YPIANBZIVBPMJS-UHFFFAOYSA-N 324.221 5.919 0 50 DKAA in-vitro Cc1cccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1C 302196 SPJSZODNQNGEJN-UHFFFAOYSA-N 315.372 5.455 0 50 DKAA Cc1ccc2c(c1)c1ccccc1n2COCc1ccccc1 2321939 IEGSMWKMPCTDLC-UHFFFAOYSA-N 301.389 5.277 0 50 DKAA CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N 4577214 LEVPVSDWYICRIN-UHFFFAOYSA-N 315.418 5.428 0 50 DKAA CCc1ccc(CC)c(N[C@@H]2[C@H]3CCC[C@H]2c2ccccc2C3)c1 2325817771 VGZRYQSKPRGNOE-IEIRFRATSA-N 319.492 5.732 0 50 DKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1cccc(Cl)c1Cl 396427 VLHIQHJBOHZZSP-JOYOIKCWSA-N 302.201 5.121 0 50 DKAA Cc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2759992 XMBHZZUMWSZFLO-UHFFFAOYSA-N 318.376 5.431 0 50 DKAA Clc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1 4887445 BAEWCDBRAIDXMN-UHFFFAOYSA-N 303.792 6.155 0 50 DKAA in-vitro CC(C)C(=O)c1ccc(Oc2ccc(C(=O)C(C)C)cc2)cc1 116199167 RRKDQNZHZMURGZ-UHFFFAOYSA-N 310.393 5.156 0 50 DKAA CC(=O)C1=CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 4532197 PQGMAKFMGGZKBA-VTLVALNESA-N 300.486 5.545 0 50 DKAA Cc1ccccc1NC(=O)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 244900197 ZXYIWDOTGHMCAS-KUBVQFIISA-N 309.453 5.262 0 50 DKAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1C[C@@H]2C[C@H]3[C@H](CC[C@H]31)C2 245325929 HVBYDMBXAJDYRN-QLPDKGEUSA-N 324.251 5.004 0 50 DKAA Cc1cccc(-c2noc(-c3ccc(Cl)c(Cl)c3)n2)c1 99443 LIEPQYSDQJUWDO-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1cccc(F)c1 399441 QQYPZZINRXGWCL-UHFFFAOYSA-N 321.355 5.213 0 50 DKAA O=C(Oc1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 2187518 AMEUCMPTTLLHJS-UHFFFAOYSA-N 324.379 5.726 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O 4521470 HOBAELRKJCKHQD-QNEBEIHSSA-N 306.490 6.441 0 50 DKAA endogenous,world C=C[Sn](CCCC)(CCCC)CCCC 169743210 QIWRFOJWQSSRJZ-UHFFFAOYSA-N 317.105 5.561 0 50 DKAA CNCc1ccc(Oc2ccc(Cl)cc2Cl)cc1Cl 234424269 OUOUIYPVXFQJGC-UHFFFAOYSA-N 316.615 5.159 0 50 DKAA CC/C=C/C1([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CCCCC1 261506841 BMBHPXBXDGCYFS-RMVRJWLKSA-N 310.525 7.186 0 50 DKAA O=C(Nc1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 337685 WWDLJOHWDDGBLL-IBGZPJMESA-N 319.429 5.159 0 50 DKAA O=C(Nc1ccccc1Cl)Nc1cc(Cl)ccc1Cl 398089 VWPIOQRTBSCKOS-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)OC1CCC(C(C)(C)C)CC1 2173087 ZHDUCSLBIVYLBA-UHFFFAOYSA-N 323.864 5.802 0 50 DKAA CCCSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 5793788 IFDMOQKENFYBHW-UHFFFAOYSA-N 324.487 6.456 0 50 DKAA c1cc2ccc1CCCCCCc1ccc3c(c1)[C@@H](CCC3)CC2 71782876 PTEPACOMFVDKST-QFIPXVFZSA-N 318.504 6.398 0 50 DKAA CC[C@@H](N[C@@H](C)c1ccc(-c2ccccc2)o1)c1ccncc1 163793577 KTMGDXYTURYKAQ-MAUKXSAKSA-N 306.409 5.144 0 50 DKAA CC(C)=CCC/C(C)=C/COc1ccc2c(C)cc(=O)oc2c1 2133746 PFCHESZMLIVMTC-XNTDXEJSSA-N 312.409 5.173 0 50 DKAA biogenic O=C(O)CCCCCCCCCCCCCCCC(=O)O 33903671 QCNWZROVPSVEJA-UHFFFAOYSA-N 300.439 5.007 0 50 DKAA biogenic,in-vitro Clc1ccc([C@H]2CCC[C@@H]2NCc2ccccc2)cc1Cl 2325840956 ZTKWMCZIELMLMT-QAPCUYQASA-N 320.263 5.419 0 50 DKAA CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1 4217650 QXACEHWTBCFNSA-SFQUDFHCSA-N 316.485 6.066 0 50 DKAA biogenic,in-vitro CC1=CC(C)(C)N(C(=O)NC2CCCCC2)c2ccc(C)cc21 169682 VTJAAXNXYRMJGH-UHFFFAOYSA-N 312.457 5.039 0 50 DKAA Cc1cc(Nc2ccc(Br)cc2)nc2ccccc12 248679 JXZCUTPQSYPHMT-UHFFFAOYSA-N 313.198 5.049 0 50 DKAA CCOc1cccc(OCCCOc2cccc3ccccc23)c1 2991205 VOGNNORFNQFWMV-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA CCOc1cccc(OCCCOc2ccc3ccccc3c2)c1 2994839 FIVVGUDPUBMOJN-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 4511729 XGGOLVUVGFNMOU-GOSISDBHSA-N 322.408 5.243 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC 4544217 QHATYOWJCAQINT-JPFHKJGASA-N 320.517 6.529 0 50 DKAA in-vitro Cc1ccc(C(=O)NC[C@H](c2ccccc2)C2CCCCC2)cc1 4761372 AXTRHNMSMUZCOB-OAQYLSRUSA-N 321.464 5.089 0 50 DKAA Clc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1Cl 22023241 GQHGYGPZRJIVLG-KRWDZBQOSA-N 321.251 5.116 0 50 DKAA CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 4655428 ZNHVWPKMFKADKW-LQWMCKPYSA-N 320.473 5.188 0 50 DKAA in-man CCCCC/C=C\CCCC[C@H]1O[C@@H]1CCCCCCC(=O)O 43898811 ZJBYWYMWLGWVKS-PWBPZBFBSA-N 324.505 5.876 0 50 DKAA in-vitro CCCCC/C=C/C=C1\C=CC(=O)[C@H]1CCCCCCC(=O)O 113513033 LDOCIRJMPUHXRM-DIPMFEJVSA-N 318.457 5.230 0 50 DKAA S=C(Nc1ccccc1)N(c1ccccc1)c1ccccc1 400583 OLTJYOMEFRRCKA-UHFFFAOYSA-N 304.418 5.222 0 50 DKAA CC(C)(C)[C@@H](NCc1ccc2ncccc2c1)c1cccs1 170083194 XYABGEJJFMYHMW-SFHVURJKSA-N 310.466 5.173 0 50 DKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)C(C)C)c3)nc2c1 4703892 MQOJUXQQIGJJLC-UHFFFAOYSA-N 322.408 5.015 0 50 DKAA CC(C)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 2584637 ZLUBKUOZMSBQBN-UHFFFAOYSA-N 301.817 5.148 0 50 DKAA c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 6843913 PEQHIRFAKIASBK-UHFFFAOYSA-N 320.435 6.069 0 50 DKAA in-vitro CCCCOc1ccc(CN2CCC[C@@H]3CCCC[C@H]32)cc1 229912771 KDUKYMOEZIVCGG-AZUAARDMSA-N 301.474 5.020 0 50 DKAA Cc1cc(OC(=O)C2[C@H]3CCCC[C@H]23)c(C(C)C)cc1Cl 54587 QYKUQWDSORVDFG-STQMWFEESA-N 306.833 5.113 0 50 DKAA CC(C)(C)c1ccc(OCc2ccccc2)c(Br)c1 85482156 KZHKNVNBJZCORJ-UHFFFAOYSA-N 319.242 5.326 0 50 DKAA in-vitro CSc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1 1125267 VLIWKBIPOAHMTB-UHFFFAOYSA-N 319.429 5.328 0 50 DKAA CCc1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 473181 JREVXEVRCOHCGA-GFCCVEGCSA-N 319.857 5.022 0 50 DKAA Cn1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1 1227110 HSUSOWZBLXRRIE-UHFFFAOYSA-N 310.400 5.421 0 50 DKAA CC(C)(C)Cc1ccc(CC(C)(C)C)c(OCCCC(=O)O)c1 3124340 NDDYRRJKWPDKLW-UHFFFAOYSA-N 320.473 5.107 0 50 DKAA CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)O 4095676 RLCKHJSFHOZMDR-GUDVDZBRSA-N 312.538 6.536 0 50 DKAA endogenous,in-man O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1Cl 209626 DCUNOPSMEKEIIZ-UHFFFAOYSA-N 320.219 5.125 0 50 DKAA O=C(Nc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 398002 GLGBNAPQUHTYRC-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA Clc1ccc2nc(C(Cl)(Cl)Cl)cc(Cl)c2c1 2564345 FHXKVGZILZNOCZ-UHFFFAOYSA-N 315.414 5.368 0 50 DKAA CCCCCc1ccc(-c2ccc(-c3ccc(O)cc3)cn2)cc1 2068648 NYGXGZQUYXVDPP-UHFFFAOYSA-N 317.432 5.854 0 50 DKAA Cc1ccccc1NC(=O)[C@H]1[C@H]2CC/C=C/CC/C=C\CC[C@H]21 252320870 ZXYIWDOTGHMCAS-NMVHJFFOSA-N 309.453 5.262 0 50 DKAA CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12 257345980 NWUFDKJKDKDHBG-HGUQNLGYSA-N 302.502 5.624 0 50 DKAA Cc1cccc(NCc2ccccc2OCc2ccccc2F)c1 469783 KLFCKBFYDCVZRI-UHFFFAOYSA-N 321.395 5.325 0 50 DKAA O=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 2838377 NOEJSJATVOQOET-UHFFFAOYSA-N 315.583 5.038 0 50 DKAA CC1=C(C)[C@@]2(C)[C@H](C)C(=O)[C@@]1(C)[C@H]1c3cccc4cccc(c34)[C@@H]12 253599118 MFYWBMCAVXRNIN-UPBIRTDSSA-N 316.444 5.602 0 50 DKAA COc1ccccc1Nc1nc(-c2ccc(C)cc2)c(C)s1 68365 PYKRCNFNESQNIA-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCCC1 267572 FQDFUUIJCCZCCK-UHFFFAOYSA-N 320.392 5.014 0 50 DKAA O=C(Nc1c(Cl)cccc1Cl)c1cccc2ccccc12 1096652 HBIPPMXXAYDZIP-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA CCc1ccc(CNc2cc(-c3ccccc3)ccc2OC)cc1 2894019 ZEBFHDMPMHCQMT-UHFFFAOYSA-N 317.432 5.537 0 50 DKAA c1ccc(CCN2c3ccccc3Sc3ccccc32)cc1 5331641 CDGMAOXFJJBPPM-UHFFFAOYSA-N 303.430 5.532 0 50 DKAA COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](C(C)C)C[C@@H]3CC[C@@H]12 263596183 FJHHBOWEISXQJX-SFLQGVDVSA-N 320.517 5.454 0 50 DKAA F[C@@H]1CC[C@@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325864653 UUZUCASURQQRTD-UKRRQHHQSA-N 319.807 5.682 0 50 DKAA O=C(Nc1cccc(Cl)c1)c1ccccc1Oc1ccccc1 445637 NKULNBDXODSAPC-UHFFFAOYSA-N 323.779 5.385 0 50 DKAA Cc1ccc(-c2coc3c(C)c4oc(=O)cc(C)c4cc23)cc1 77456 ZGIMIDSJTFNPHZ-UHFFFAOYSA-N 304.345 5.131 0 50 DKAA biogenic Cc1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 272610 ADCFSKBGJIZQQV-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 374469 OVMLOIVIBBJBOQ-LBPRGKRZSA-N 319.351 5.054 0 50 DKAA CCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 437984 COCOMIXQORRBDJ-UHFFFAOYSA-N 315.825 5.369 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc(C(C)C)cc1 1190771 QLYCSWPVDORBOB-SDNWHVSQSA-N 321.464 5.894 0 50 DKAA Brc1ccc(-c2ccccc2)cc1-c1ccccc1 1691455 MMBYRANGXOOPII-UHFFFAOYSA-N 309.206 5.783 0 50 DKAA CCCCc1ccc(NC(=O)CCSc2ccccc2)cc1 2853796 XUYXWNYGPBIAHP-UHFFFAOYSA-N 313.466 5.150 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC1(C2)OCCO1 257345557 BEOMRRDWYQFWPP-WMDIELAYSA-N 318.501 5.162 0 50 DKAA CC[C@@H]1CC[C@@H](CC)P1CCP1[C@H](CC)CC[C@H]1CC 2572355 QOLRLVPABLMMKI-BRSBDYLESA-N 314.434 6.652 0 50 DKAA CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 3947441 RSWGJHLUYNHPMX-PIKOESSRSA-N 302.458 5.206 0 50 DKAA biogenic,in-vitro CC(C)[C@@H]1CCC2=CC[C@@H](C)C(=O)[C@H]1[C@H]2Sc1ccccc1 257357533 OQRVPPIECXMMFZ-FBVAEJEDSA-N 314.494 5.365 0 50 DKAA CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 1530975 ABJKWBDEJIDSJZ-UHFFFAOYSA-N 317.476 5.769 0 50 DKAA biogenic,fda CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)ccc1O 1842622 JSPUCPNQXKTYRO-DOVSJBTNSA-N 314.469 5.439 0 50 DKAA biogenic CCc1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1 2521053 RVJYUQIACFHCFL-UHFFFAOYSA-N 303.405 5.087 0 50 DKAA O=C(Oc1ccc(-c2ccccc2)cc1)[C@@H]1C[C@@H]1c1ccccc1 3126758 GLMAFOZDJQQLDG-NHCUHLMSSA-N 314.384 5.063 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346616 WGHVRNVVQRMWRJ-DTGNRIQCSA-N 318.501 5.351 0 50 DKAA CCOC(=O)c1c(N)sc2c1CCCCCCCCCCC2 4651907 SXFRJEHYTUUCPQ-UHFFFAOYSA-N 323.502 5.117 0 50 DKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)CC(C)C 317117 CJVATRMDLZSZDP-UHFFFAOYSA-N 324.449 5.256 0 50 DKAA Cc1ccsc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 371145 KOCCKKWTFPLZBI-UHFFFAOYSA-N 320.628 5.269 0 50 DKAA Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccco3)C2)cc1 4573075 AFDOVMFLHLZNFH-SFHVURJKSA-N 322.795 5.289 0 50 DKAA c1cc2ccc1CCCCCCCCCCCc1ccc(cc1)C2 71782784 CYCKDVFLUBUVAD-UHFFFAOYSA-N 320.520 6.887 0 50 DKAA Clc1ccc(-c2cnc3ccc(-c4ccccc4)cn23)cc1 389414 RBJKKMULGNWIMP-UHFFFAOYSA-N 304.780 5.322 0 50 DKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 457927 RTRCKTDXMKVJTG-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC[C@H](C)P(=O)(O[C@H](C)CC(C)C)O[C@H](C)CC(C)C 101020643 GLJUDPKJNVSEFN-OAGGEKHMSA-N 306.427 5.880 0 50 DKAA C[C@@]1(c2cccs2)CC(c2cccs2)=Nc2ccccc2N1 306128 MBCNBYULGGXJNL-SFHVURJKSA-N 324.474 5.661 0 50 DKAA CC1=C2C(=C(C)C1)C1(CC2(C)C)CC(C)(C)C2=C(C)CC(C)=C21 1012116 CFYNIQHOGGCLOE-UHFFFAOYSA-N 308.509 6.906 0 50 DKAA Cc1cccc(C(C)C)c1NC(=O)c1cccc2ccccc12 1021564 ZXNDDCKGMSUMBL-UHFFFAOYSA-N 303.405 5.524 0 50 DKAA CCCCN(C(=O)Nc1ccccc1Cl)c1ccccc1 2161689 JCDSXDAQVQSVGB-UHFFFAOYSA-N 302.805 5.179 0 50 DKAA C[C@@H](NCC[C@@H](Cc1ccccc1)c1ccco1)c1ccccc1 4040584 XGUHOBOCZIFLSU-NQIIRXRSSA-N 319.448 5.347 0 50 DKAA biogenic CC1(C)C[C@@H](c2c(-c3ccccc3)ncn2C2CC=CC2)CCO1 65492359 DHGNHVYPZBPNQE-KRWDZBQOSA-N 322.452 5.114 0 50 DKAA CCC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 566888 BERMVKBMHFBZSC-UHFFFAOYSA-N 309.192 5.165 0 50 DKAA O=C(Nc1ccc(F)cc1F)c1sc2ccccc2c1Cl 64811 LUAHXZXMVVVNFF-UHFFFAOYSA-N 323.751 5.085 0 50 DKAA O=C(Nc1cccc2ccccc12)N[C@@H]1CCCc2ccccc21 1002622 QQYDMFHLKYPJGF-HXUWFJFHSA-N 316.404 5.039 0 50 DKAA c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1 2560506 IFXORIIYQORRMJ-UHFFFAOYSA-N 304.373 6.069 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1CCC21OCCO1 257345577 BVEYNGJVGWLIBR-MDMHHNQBSA-N 316.485 5.082 0 50 DKAA CC(=O)c1sccc1-c1ccc([C@@H](C)N2CCCCC2)cc1 426668277 IBDXACIFVSZGJS-CQSZACIVSA-N 313.466 5.165 0 50 DKAA COc1ccc(Cl)cc1Nc1nc(-c2ccccc2)cs1 384350 ZRZRFTWTHPQCLP-UHFFFAOYSA-N 316.813 5.216 0 50 DKAA Cc1cc2oc(C(=O)Nc3ccccc3Cl)c(C)c2cc1C 616822 FVZKGABDGHWAAR-UHFFFAOYSA-N 313.784 5.264 0 50 DKAA Fc1ccc(CNc2nc(-c3ccccc3Cl)cs2)cc1 3440552 VOCANBCVEVWLLO-UHFFFAOYSA-N 318.804 5.215 0 50 DKAA c1ccc(-c2nc(COc3ccc(C4CCC4)cc3)co2)cc1 2325842917 MVPLDGZJFZMAJW-UHFFFAOYSA-N 305.377 5.188 0 50 DKAA Cc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1 371136 MFQFXGILSZCPJH-UHFFFAOYSA-N 318.376 5.431 0 50 DKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cl)cc1Cl 395482 KLQOYSUFOYERIF-RNCFNFMXSA-N 302.201 5.121 0 50 DKAA CCCCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1 1777599 DYMKXHTXBQXBHT-UHFFFAOYSA-N 318.804 5.163 0 50 DKAA CCCC[C@@H](Nc1ccccc1)c1ccc(Br)cc1 3200727 KFPJHNPSCPCLTK-QGZVFWFLSA-N 318.258 5.793 0 50 DKAA COc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12 5013618 UQEJLDAVFAOYOP-ZHACJKMWSA-N 313.759 5.206 0 50 DKAA C(=C1\CCC/C(=C\c2ccccc2)C12OCCO2)\c1ccccc1 43763602 UUEGEWLIUVOAEI-NWILIBCHSA-N 318.416 5.081 0 50 DKAA CCCC[C@@H](CC)Cc1ccc(C[C@H](CC)CCCC)cc1 57989196 KGDLKOAYUABDIH-WOJBJXKFSA-N 302.546 7.204 0 50 DKAA Cc1c(CSC(C)C)cccc1N[C@H](C)CC1=CCCCC1 2325817750 SEUDSDNFENMIQG-MRXNPFEDSA-N 317.542 6.328 0 50 DKAA COc1ccc2ccccc2c1CNc1ccc(F)c(Cl)c1 279650 OYSCWDRDDMFHMP-UHFFFAOYSA-N 315.775 5.253 0 50 DKAA CSc1nc2ccccc2n1Cc1c(Cl)cccc1Cl 313383 UZIBNSRUALWDQE-UHFFFAOYSA-N 323.248 5.113 0 50 DKAA Cc1ccc(Cl)cc1NC(=O)Nc1cccc2ccccc12 401500 OHEWOXWHZWILLE-UHFFFAOYSA-N 310.784 5.446 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 442372 PHROSBNOVBASDJ-LBPRGKRZSA-N 317.816 5.114 0 50 DKAA C1=C(c2ccc(-c3ccc(C4=CCCCC4)cc3)cc2)CCCC1 2173361 SKNQGWYDAOIABF-UHFFFAOYSA-N 314.472 7.268 0 50 DKAA CCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1 4840305 WNGFTCBICLNHIO-UHFFFAOYSA-N 316.404 5.619 0 50 DKAA ClCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1 204010764 MDFXZDUEXDDCOP-UHFFFAOYSA-N 302.588 5.265 0 50 DKAA in-vitro O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccccc1Cl 398536 IIWBHUHWGCNUPT-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C1c2ccccc2-c2c(-c3ccccc3)nc3ccccc3c21 1099244 SWERNIIFVPVTDM-UHFFFAOYSA-N 307.352 5.113 0 50 DKAA Cc1cccc(NC(=O)N(C2CCCCC2)C2CCCCC2)c1 396229 CJZRGHXVBAAITN-UHFFFAOYSA-N 314.473 5.494 0 50 DKAA Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)oc2ccccc12 443551 UDTIJOSEMMHRAK-UHFFFAOYSA-N 320.175 5.300 0 50 DKAA Cc1ccc(-c2nc3sc(-c4ccc(C)cc4)nc3s2)cc1 1794974 YVSPAGBFCNXKIS-UHFFFAOYSA-N 322.458 5.704 0 50 DKAA c1ccc(S[C@H](c2ccccc2)c2nc3ccccc3[nH]2)cc1 2879409 UXIMMRDGYLEPLZ-LJQANCHMSA-N 316.429 5.445 0 50 DKAA CCC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 102421 ISCGOLTZJVREFG-UHFFFAOYSA-N 309.192 5.165 0 50 DKAA Fc1ccccc1OCCCn1c2ccccc2c2ccccc21 2989292 KFHUDZKGTDTXHR-UHFFFAOYSA-N 319.379 5.403 0 50 DKAA CCCCc1cc(=O)oc2cc(O[C@H](C)c3ccccc3)ccc12 2994541 HAUKPJNERWIBNB-OAHLLOKOSA-N 322.404 5.276 0 50 DKAA CCc1ccc(NC(=O)N[C@H](CC)c2ccc(Cl)cc2)cc1 13329039 LNHFLJJBTMGFGI-QGZVFWFLSA-N 316.832 5.175 0 50 DKAA CCCC[C@H](CC)COCCC(=O)OC[C@H](CC)CCCC 139129235 UNOAFRLZQCJROS-ZWKOTPCHSA-N 314.510 5.369 0 50 DKAA Cc1ccc(Nc2nc(-c3ccccc3)cs2)cc1Cl 62494 JWTDUUKCFZJOII-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA Cc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1Cl 295792 URKLHBHVXQPZCM-UHFFFAOYSA-N 318.804 5.655 0 50 DKAA CCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 1227857 UPIVAPDWRPVQCE-UHFFFAOYSA-N 301.389 5.020 0 50 DKAA CCCCCC1CCC(c2ccc(-c3ccc(O)cc3)cc2)CC1 1884576 QBIHLLHOYPAXIB-UHFFFAOYSA-N 322.492 6.913 0 50 DKAA CCCC[C@@H](CC)C(=O)Nc1ccc(Nc2ccccc2)cc1 2750478 JQDKAJXLSPUJLB-MRXNPFEDSA-N 310.441 5.585 0 50 DKAA Brc1cccc(-c2cccc3c2oc2ccccc23)c1 143709757 OZXHBCWVDDLENO-UHFFFAOYSA-N 323.189 6.016 0 50 DKAA O=C(CCC1CCCCC1)Nc1cccc(Cl)c1Cl 312068 KGSVMCTWJSBIGG-UHFFFAOYSA-N 300.229 5.292 0 50 DKAA Clc1nc2cc(Br)ccc2cc1-c1ccccc1 32099763 QUMHZORVXHEODT-UHFFFAOYSA-N 318.601 5.318 0 50 DKAA CCC1(c2ccc(-c3nc(-c4ccc(Cl)o4)no3)cc2)CC1 1875336354 XSBWXQFLJPWWKE-UHFFFAOYSA-N 314.772 5.092 0 50 DKAA C[C@H]1CC2(CCCC2)N(C(=O)c2ccccc2)Cc2ccccc21 1025981 HGBGVSISVCEHRA-KRWDZBQOSA-N 319.448 5.149 0 50 DKAA Cc1c(-c2ccc(F)cc2)sc(-c2ccc(F)cc2)c1C 3107520 PGSMNXXHFBONLZ-UHFFFAOYSA-N 300.373 5.977 0 50 DKAA CCCC[C@H](CC)CO[P@](=O)(O)C[C@@H](CC)CCCC 5647190 ZDFBXXSHBTVQMB-HOTGVXAUSA-N 306.427 5.621 0 50 DKAA in-vitro CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1 27642247 ZWWRREXSUJTKNN-FUHWJXTLSA-N 318.501 5.659 0 50 DKAA biogenic,in-vitro CCc1c(C(=O)Nc2ccc(Cl)cc2Cl)csc1C 1055586 SRPDLTDUPRVIPF-UHFFFAOYSA-N 314.237 5.178 0 50 DKAA c1ccc(-c2cc(-c3cccs3)[nH]c2-c2ccccc2)cc1 6341029 NYMPKRXKBJUYMU-UHFFFAOYSA-N 301.414 6.077 0 50 DKAA CCCc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 2325720322 GSTJHHOFWBOYSU-UHFFFAOYSA-N 312.413 5.645 0 50 DKAA CCSc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1 1127651 XREFMQCWYWDWAA-UHFFFAOYSA-N 321.445 5.133 0 50 DKAA ClC1(Cl)C[C@]12CCCCCC[C@@]21CC1(Cl)Cl 71786036 KTWPBKOGZHKLQD-AOOOYVTPSA-N 302.072 5.469 0 50 DKAA c1ccc([C@@H]2C[C@H](c3ccccc3)O[C@@H](c3ccccc3)O2)cc1 252515384 JISOWUQFKXKMNL-KOUNCHBCSA-N 316.400 5.605 0 50 DKAA CSc1ccc(NC(=O)Oc2cc(C)c(C)cc2Cl)cc1 399400 ICLINVPRVSHHLW-UHFFFAOYSA-N 321.829 5.290 0 50 DKAA CCc1cccc(C)c1NC(=O)/C=C/c1c(F)cccc1Cl 474706 AIQJCJMZSXXQAH-ZHACJKMWSA-N 317.791 5.002 0 50 DKAA Cc1ccc(C)c(C(=O)Nc2ccccc2-c2ccccc2)c1 2849138 NQLXZBJGVIPSKC-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA C[C@@H](CCSc1ccccc1)C1=C[C@]2(C)C[C@@H]2CC(C)(C)C1 71785986 ZHQINRTVDUPJPE-DJPFJPOOSA-N 314.538 6.578 0 50 DKAA CCCCCCOc1ccc(CN2CCc3ccccc3C2)cc1 2498568 DOIJTQQECCDIJV-UHFFFAOYSA-N 323.480 5.204 0 50 DKAA CC[C@H](NC(=O)Nc1cc(C)ccc1C)c1ccc(Cl)cc1 13330202 KODSFYKGXOQXAU-INIZCTEOSA-N 316.832 5.230 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)N(C)c1ccccc1 397214 CDENAWVYKJLUHW-UHFFFAOYSA-N 310.441 5.602 0 50 DKAA CCCCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1 2894021 MOHFGFIOCKKHQK-UHFFFAOYSA-N 307.796 5.270 0 50 DKAA Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=C\c1ccncc1 12462696 RGWIUIJCEMACLZ-UYRXBGFRSA-N 320.395 5.508 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1F 47875 OZBVPAYQNWECDO-UHFFFAOYSA-N 305.352 5.053 0 50 DKAA ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1530006 UCNVFOCBFJOQAL-UHFFFAOYSA-N 318.030 6.188 0 50 DKAA biogenic,in-vitro CCCCc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 1909388 KVKFYIUGFUUASG-UHFFFAOYSA-N 322.235 5.588 0 50 DKAA Cc1ccc(C(C)C)c(OCCOc2cccc3cccnc23)c1 2985807 FXDRHBPKTKWPSQ-UHFFFAOYSA-N 321.420 5.124 0 50 DKAA CCOc1c(Cl)cc(-c2nc3ccccc3s2)cc1Cl 5027751 OVYQADPVRPWOLO-UHFFFAOYSA-N 324.232 5.669 0 50 DKAA Clc1ccc2c(-c3ccccc3)cc(-c3ccco3)nc2c1 225781999 GSJCUBOLGSPJGV-UHFFFAOYSA-N 305.764 5.815 0 50 DKAA CC1(C)c2ccc(Br)cc2-c2cc3ccccc3cc21 1857795561 FQVJDMLLEHLYEX-UHFFFAOYSA-N 323.233 5.909 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 216664 QDRPOCPVRGBMHG-UHFFFAOYSA-N 304.393 5.607 0 50 DKAA c1ccc(CCn2c(-c3cccs3)nc3ccccc32)cc1 549850 XGXCVEICUOARIK-UHFFFAOYSA-N 304.418 5.008 0 50 DKAA CCCCCOc1ccc(-c2ccc(Br)cc2)cc1 2142010 XSGGLCGBXDPDLL-UHFFFAOYSA-N 319.242 5.685 0 50 DKAA Cc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1 5818422 SFEDSNOYVGUNKG-UHFFFAOYSA-N 304.418 5.317 0 50 DKAA Clc1ccc2[nH]c(SC/C=C/c3ccccc3)nc2c1 13281927 ZJWVJXAFLQMQOR-QPJJXVBHSA-N 300.814 5.022 0 50 DKAA Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)c1 303311 QNFAGHHLBAWKGV-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA CC(=O)O[C@H]1C[C@H]2[C@H](CC[C@@]3(C)CCC[C@@H]23)[C@]2(C)CCCC[C@H]12 257345670 FSSDJELRFAUPNU-YSPFXGIPSA-N 318.501 5.351 0 50 DKAA COC(=O)c1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl 2518905 CINSCOXYGOQADN-UHFFFAOYSA-N 315.583 5.100 0 50 DKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254808523 QYIIHQRWAVLSPL-SFUSBHMVSA-N 320.517 5.408 0 50 DKAA Oc1nccc2c(F)cc(-c3ccc(C4CC4)cc3Cl)cc12 1875386918 DWUGQLYUDYYTAH-UHFFFAOYSA-N 313.759 5.277 0 50 DKAA CCOc1cccc2c1CC[C@@H]2N[C@H](C)c1ccccc1Cl 2325728291 MDQOLXVHJVWGDR-ACJLOTCBSA-N 315.844 5.077 0 50 DKAA CC(C)/C=C/CCC(=O)N1CCCCc2cc(Cl)ccc21 2325817784 WSNLOIGNHZRRIT-XVNBXDOJSA-N 305.849 5.002 0 50 DKAA CC(C)c1cn(Cc2ccc(C3CCCCC3)cc2)ccc1=O 2325864460 PFTPKYCWYXRIHP-UHFFFAOYSA-N 309.453 5.068 0 50 DKAA Cc1cccc(Oc2ccc(NC(=O)c3ccccc3)cc2)c1 318964 UZWBOMYVMPISNW-UHFFFAOYSA-N 303.361 5.040 0 50 DKAA O=C(Nc1cccc(F)c1)N(Cc1ccccc1)c1ccccc1 399823 YVBAAFKAQQAKFU-UHFFFAOYSA-N 320.367 5.064 0 50 DKAA CCCCc1ccc(NC(=O)Nc2c(C)cc(C)cc2C)cc1 2165458 BPXSJIPHXWTOQD-UHFFFAOYSA-N 310.441 5.598 0 50 DKAA O=C(O)c1cccc(Cl)c1Oc1ccc(Cl)cc1Cl 236478596 LCDSWFBPGRGKRL-UHFFFAOYSA-N 317.555 5.137 0 50 DKAA c1csc(-c2nc(-c3ccsc3)[nH]c2-c2cccs2)c1 308936 ZVRCQDBOBRUFKT-UHFFFAOYSA-N 314.460 5.595 0 50 DKAA FC(F)(F)c1cnc(Oc2ccccc2)c(-c2ccccc2)c1 263639937 PEBABBVTIPOIPE-UHFFFAOYSA-N 315.294 5.560 0 50 DKAA CC(C)Oc1ccnc(CSC[C@@H](C)C2CCCCC2)c1 1875333096 ZYARRYMQGCJAKG-OAHLLOKOSA-N 307.503 5.318 0 50 DKAA CC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1 110898 VCAFBCCJZFWGQQ-UHFFFAOYSA-N 324.449 5.141 0 50 DKAA biogenic Cc1ccccc1NC(=O)/C=C/c1cc(-c2ccccc2)cs1 4542075 KXFPQQGKPDXKAD-VAWYXSNFSA-N 319.429 5.375 0 50 DKAA COc1ccc(-c2c(SC)[nH]c3ccc(Cl)cc23)cc1 71770352 DCHBMTOPOUASFO-UHFFFAOYSA-N 303.814 5.219 0 50 DKAA Cc1ccc(C)c(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)c1 252320609 DLKVVNHCTIIWGI-RKOIICJPSA-N 323.480 5.571 0 50 DKAA O=C(Nc1cccc2ccccc12)c1ccc(Cl)cc1Cl 73204 SGTGBXYUCAVUQC-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA C[C@H]1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21 87798 LQKJXRPYHZROCI-AWEZNQCLSA-N 324.449 5.284 0 50 DKAA CCc1cccc(C)c1NC(=O)Nc1ccc(C)c(Cl)c1 398129 LWYMWJBTTRSSFA-UHFFFAOYSA-N 302.805 5.163 0 50 DKAA CC(C)n1c(C(=O)c2cccc3ccccc23)nc2ccccc21 444223 DOVWDFLYYZUJGU-UHFFFAOYSA-N 314.388 5.001 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc(C)cc2C)cc1 3101925 VLHJOJLAHIYPKK-ISBHARSQSA-N 307.437 5.469 0 50 DKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 5275411 KKENXXHGYQAODG-WRXPCYMDSA-N 316.529 5.870 0 50 DKAA COc1cc(C)ccc1OCCCOc1ccc2ccccc2c1 2983617 HKLLGWRAMNQZTE-UHFFFAOYSA-N 322.404 5.005 0 50 DKAA Clc1cccc(-c2ccc(/C=C/c3nc4ccccc4o3)o2)c1 5186670 MTDUBJPUWNGERH-PKNBQFBNSA-N 321.763 5.912 0 50 DKAA Brc1ccc(-c2cccc3c2oc2ccccc23)cc1 79062339 RIPZSADLUWTEFQ-UHFFFAOYSA-N 323.189 6.016 0 50 DKAA in-vitro COc1ccc(F)cc1-c1csc(Nc2ccccc2C)n1 205935256 QWDHNWVOQQTEET-UHFFFAOYSA-N 314.385 5.010 0 50 DKAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 47653 QTYSLIAWFXBRIG-UHFFFAOYSA-N 321.342 5.255 0 50 DKAA CCc1ccccc1NC(=O)c1ccccc1-c1ccccc1 1129956 IXGLPXZZJBSZHH-UHFFFAOYSA-N 301.389 5.168 0 50 DKAA CCc1cc(CC)c(NC(=O)[C@@H](C)Cc2ccccc2)c(CC)c1 22340800 SVGXQYGDHPSNFX-INIZCTEOSA-N 323.480 5.191 0 50 DKAA CCc1cccc(CC)c1NC(=O)Nc1ccc(Cl)cc1 145173 CPIJHZYURDJBIT-UHFFFAOYSA-N 302.805 5.109 0 50 DKAA c1ccc(-c2[nH]c3ccccc3c2-c2nc3ccccc3[nH]2)cc1 198307 LEAJUYPACHXHRM-UHFFFAOYSA-N 309.372 5.378 0 50 DKAA CCCCn1c(COc2ccc(Cl)cc2)nc2ccccc21 2207168 PPPAZWSYEDTUMD-UHFFFAOYSA-N 314.816 5.069 0 50 DKAA c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 2996846 NZGXKBCXDPCLPG-UHFFFAOYSA-N 308.431 5.534 0 50 DKAA COc1ccc(C(=O)CC(c2ccccc2)c2ccccc2)cc1 71767311 ZSFOGRKTOXEJTM-UHFFFAOYSA-N 316.400 5.100 0 50 DKAA c1ccc(C(Sc2nc3ccccc3[nH]2)c2ccccc2)cc1 446382 UAXGMKLORLJGIY-UHFFFAOYSA-N 316.429 5.445 0 50 DKAA Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc32)cc1 617730 SQRQGENGELGKHP-UHFFFAOYSA-N 322.452 5.012 0 50 DKAA O=C(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 4290051 NFBPWLOFHJEKOC-UHFFFAOYSA-N 320.002 5.531 0 50 DKAA CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)O 4655408 DXOYQVHGIODESM-LZXKBWHHSA-N 320.473 5.428 0 50 DKAA in-vitro Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 100655146 JMBUODONIOAHPZ-UHFFFAOYSA-N 312.372 5.116 0 50 DKAA in-vitro O=C(Nc1cc(Cl)ccc1Cl)c1ccc2ccccc2c1 209655 ZYMJANYPRKYWMQ-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA Cc1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1C 460243 SVZQKGGFFOXHEA-ZDUSSCGKSA-N 319.857 5.076 0 50 DKAA CCCCSc1ccc(NC(=O)OCc2ccccc2)cc1 2862592 XEHGMWUNIPEFQL-UHFFFAOYSA-N 315.438 5.328 0 50 DKAA CCc1cccc(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 5063883 RHVCLQJBVFJSQI-UHFFFAOYSA-N 311.469 5.102 0 50 DKAA CCOc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 2325720319 AZJOKBUOKZIHNY-UHFFFAOYSA-N 314.385 5.092 0 50 DKAA Cc1c(C)c2c(cc(C)c3c(-c4ccc(F)cc4)coc32)oc1=O 95489 FONKNUSDSHMMKY-UHFFFAOYSA-N 322.335 5.271 0 50 DKAA biogenic CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2O[C@H](C)CC[C@H]21 3881657 RIDUKCBURFEWNE-BEKAIBRUSA-N 300.442 5.440 0 50 DKAA biogenic O=C(O)CCCCCCC/C=C/CCCCCCCC(=O)O 14616324 SBLKVIQSIHEQOF-OWOJBTEDSA-N 312.450 5.173 0 50 DKAA in-vitro CC(C)c1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20550250 BFWYXEDGRDUGHD-HNNXBMFYSA-N 322.452 5.181 0 50 DKAA CCC1=C(C)/C(=C2/C=C(c3[nH]c(C)c(CC)c3C)CCC2)N=C1C 25757074 ADMDLBDYDULKMP-PYCFMQQDSA-N 322.496 6.216 0 50 DKAA COc1ccc(OC)c2c1[C@H]1C3=C([C@H]4CC[C@H]3C4)[C@H]2C12CCCC2 101003699 SKOXAKGLRWPNQV-SPDQCEQOSA-N 322.448 5.185 0 50 DKAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1 457997 PHFFXSOEJAIJNJ-UHFFFAOYSA-N 321.807 5.568 0 50 DKAA S=C(Nc1ccccc1)Oc1ccc(-c2ccccc2)cc1 43191205 YXQZYTJSPHXOHR-UHFFFAOYSA-N 305.402 5.129 0 50 DKAA O=C(Nc1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 337687 WWDLJOHWDDGBLL-LJQANCHMSA-N 319.429 5.159 0 50 DKAA O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1C[C@@H]1c1ccccc1 1052705 QBAACUCNCZDUJP-NHCUHLMSSA-N 313.400 5.096 0 50 DKAA O=C(Nc1cc(F)ccc1F)c1sc2ccccc2c1Cl 2125202 WFFXNYXDCYJERD-UHFFFAOYSA-N 323.751 5.085 0 50 DKAA Cc1ccc(OCCCCOc2cccc3cccnc23)cc1C 2986941 QRXOMCKGUQCZNW-UHFFFAOYSA-N 321.420 5.090 0 50 DKAA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 3053943 LQNDSPNITHMELD-OWQNAKTJSA-N 316.485 5.271 0 50 DKAA Cc1cccc(C)c1NC(=O)c1cccc2c(Cl)cccc12 4741176 RVBHJCLVVDYDGU-UHFFFAOYSA-N 309.796 5.362 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)NCc2ccc(Cl)cc2)o1 5031829 JTYHQBFPYOBRDP-ZDUSSCGKSA-N 305.849 5.087 0 50 DKAA CC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 253604815 DIRFKRKDYVZWDV-YRFCBLNGSA-N 302.502 5.624 0 50 DKAA Cc1ccc([C@H]2C=C(c3cccs3)Oc3ccccc32)cc1 988835 LEVQLYCQAVTQAO-QGZVFWFLSA-N 304.414 5.622 0 50 DKAA Clc1ccc(Oc2cccc(CN3CCCCC3)c2)cc1 4988311 PTJPSVULAOUZOB-UHFFFAOYSA-N 301.817 5.118 0 50 DKAA O=C(c1cccs1)N1c2ccccc2C=Cc2ccccc21 206928 MOARDDWZONCRNZ-UHFFFAOYSA-N 303.386 5.210 0 50 DKAA CCn1c2ccc(Cl)cc2c2cc(Br)ccc21 399955 VPQLHRLXFFMTMH-UHFFFAOYSA-N 308.606 5.230 0 50 DKAA Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1ccccc1 480000 ILWWESKHEWSVER-UHFFFAOYSA-N 319.795 5.025 0 50 DKAA Fc1cccc(-c2ccc(Nc3cccc4cc[nH]c34)nc2)c1F 2356167398 YJURDOABDFPYJG-UHFFFAOYSA-N 321.330 5.252 0 50 DKAA Cc1ccc(NC(=O)Oc2ccc(Nc3ccccc3)cc2)cc1 398603 XYTRLASJIJVTOJ-UHFFFAOYSA-N 318.376 5.350 0 50 DKAA CC(C)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 4118564 NATDFZTUGCUDJH-UHFFFAOYSA-N 319.857 5.194 0 50 DKAA Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 457865 JLYVIOVGAYWAOK-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)O[C@@H]1CCCC[C@H]1C 1590797 UGLHYVCRMNOANL-CRAIPNDOSA-N 317.473 6.061 0 50 DKAA CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 8603302 RSWGJHLUYNHPMX-QGZVKYPTSA-N 302.458 5.206 0 50 DKAA biogenic,in-vitro Clc1ccc2c(c1)sc[n+]2Cc1cccc2ccccc12 272793 BZVCBIOYPNOYER-UHFFFAOYSA-N 310.829 5.044 0 50 DKAA Cc1ccccc1C(=O)Nc1c(Cl)cc(Cl)cc1Cl 397967 YSVBQKZMCBNAKY-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 458295 XHNKPYWNJHSFQM-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CCCC(CCC)C(=O)Nc1c(C)c(CC)nc2ccccc12 507613 JKKKXCLCGJINKG-UHFFFAOYSA-N 312.457 5.261 0 50 DKAA biogenic CCCCNCCCCCCOc1cccc(Cl)c1Cl 2903190 FIUPKIYTSOOCBA-UHFFFAOYSA-N 318.288 5.322 0 50 DKAA COc1cccc(OCCCCSc2ccc(Cl)cc2)c1 2985544 FITHOMGQQBLZJP-UHFFFAOYSA-N 322.857 5.300 0 50 DKAA Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1Cl 169794170 WAROJOCZSCMOTE-UHFFFAOYSA-N 322.956 6.022 0 50 DKAA CC(C)[C@H]1CCC2=CC[C@@H](C)C(=O)[C@H]1[C@H]2Sc1ccccc1 216521702 OQRVPPIECXMMFZ-QKUWSGOFSA-N 314.494 5.365 0 50 DKAA C[C@@H]1CC(=O)C[C@H]2CC/C(=C/[C@@H]1Sc1ccccc1)C2(C)C 43763274 QTIWAGBKKGATKI-LDHCYTQNSA-N 314.494 5.509 0 50 DKAA c1ccc(C2SCCCS2)c(C2SCCCS2)c1 392948 FAIBZBFAOOEJFF-UHFFFAOYSA-N 314.566 5.424 0 50 DKAA Cc1cccc(C)c1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 443618 GWFPONQTIJHZET-ZDUSSCGKSA-N 319.857 5.076 0 50 DKAA O=C1C[C@H](c2cccc3ccccc23)c2ccc3ccccc3c2N1 1018028 MCWLQDJISGKOGA-OAQYLSRUSA-N 323.395 5.467 0 50 DKAA c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 1675300 DQMMBEPJQZXXGK-UHFFFAOYSA-N 319.407 6.451 0 50 DKAA Cc1c(C)c(C)c(CCc2c(C)c(C)c(C)c(C)c2C)c(C)c1C 1718927 CELXFAMHNIVCBD-UHFFFAOYSA-N 322.536 6.556 0 50 DKAA C[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1 2019529 NMKSAYKQLCHXDK-IBGZPJMESA-N 315.460 5.559 0 50 DKAA biogenic,world CC[C@@H](C)c1ccc(NC(=O)CCSc2ccccc2)cc1 2877716 WXJXVYRVNXJCSA-OAHLLOKOSA-N 313.466 5.321 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC 27645091 OHQGIWOBGITZPC-GJDCDIHCSA-N 318.501 6.305 0 50 DKAA in-vitro FC(F)c1ccccc1-c1cccc(-n2cnc3ccccc32)n1 1875320336 PLXGYTWRUKJJHJ-UHFFFAOYSA-N 321.330 5.025 0 50 DKAA O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1 1159717 BGQNBLMMKFQELK-UHFFFAOYSA-N 307.437 5.653 0 50 DKAA CC(=O)N1c2c(ccc3ccccc23)[C@H](C)CC12CCCCC2 1100900 DRHYUOHYWWHCIY-OAHLLOKOSA-N 307.437 5.403 0 50 DKAA c1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1 1615334 GPRIERYVMZVKTC-UHFFFAOYSA-N 306.408 6.688 0 50 DKAA biogenic,investigational CC(=O)c1cccc(-c2cccc(OCc3ccccc3)c2)c1 16946922 LOFLKIGWZXMINJ-UHFFFAOYSA-N 302.373 5.135 0 50 DKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1 4542064 YNEDQMNWAGGLPW-ACCUITESSA-N 323.779 5.252 0 50 DKAA CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)O 91294585 MNMGREKTJAQGNV-UHFFFAOYSA-N 314.466 5.094 0 50 DKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@@]3(C)CC[C@H]12 253598152 UIMCFPFFKWDMST-PSROTBAVSA-N 300.486 5.545 0 50 DKAA CCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 358737 FSCLCYKMWCILEY-UHFFFAOYSA-N 316.809 5.336 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(C)=O 27644422 KZEAOOYZYALGAD-ZKWNWVNESA-N 302.502 6.721 0 50 DKAA in-vitro Cc1c(C)c(Cc2c(C)c(C)c(O)c(C)c2C)c(C)c(C)c1O 32202189 YFRVHGSNHTTWEK-UHFFFAOYSA-N 312.453 5.156 0 50 DKAA O=C(Nc1ccccc1F)C1[C@@H]2CCC=CCCC=CCC[C@@H]12 252599417 DIQSLHLCUIAGSI-QNRNLVPOSA-N 313.416 5.093 0 50 DKAA CCCCCCOc1ccc(N[C@@H](C)CCCCCC)cc1 5192785 QWGBXRYXUZEMPS-SFHVURJKSA-N 305.506 6.417 0 50 DKAA C/C=C\[C@@]1(O)C[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C 216536785 VBALKKWIEXBPID-OTSPWUHCSA-N 314.494 5.426 0 50 DKAA CC[C@H](C)c1ccc(OCCCOc2cccc(OC)c2)cc1 4702085 PKZDXJAVEAVWNT-INIZCTEOSA-N 314.425 5.057 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)cc1 362933 BVVRKYCUXBCSDC-UHFFFAOYSA-N 315.844 5.839 0 50 DKAA CCCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2982328 WXDIYCUHOIOTHJ-UHFFFAOYSA-N 303.789 5.261 0 50 DKAA CC(C)(C)c1ccccc1OCCCCCN1CCCCC1 3106074 DBBKLIWTQJUIEE-UHFFFAOYSA-N 303.490 5.019 0 50 DKAA Oc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1 13227880 WZFMWLFPJJZIAX-UHFFFAOYSA-N 323.395 5.788 0 50 DKAA CC(C)(C)c1ccccc1OCCCCCCN1CCCCC1 2494465 TWQNWMPCGJADBR-UHFFFAOYSA-N 317.517 5.409 0 50 DKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275682 QYIIHQRWAVLSPL-GTYQWKCWSA-N 320.517 5.408 0 50 DKAA Cc1cccc([C@@H]2CCCN2C(=O)Nc2cccc(Cl)c2)c1 36620538 ZMQBULZSYLTICN-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA O=C(O)c1ccc2ccccc2c1Cc1ccc2ccccc2c1 45027570 XOSKWXBPZRDJQQ-UHFFFAOYSA-N 312.368 5.282 0 50 DKAA COc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 271654 IOMQXDDCAOSITN-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA COc1ccc(C2(c3ccc(Cl)cc3)CCCCC2)cc1 2683893 IHVNHRSIWPCPFC-UHFFFAOYSA-N 300.829 5.599 0 50 DKAA Fc1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)cc1 4612860 JQVMGSLZINJSQX-GOSISDBHSA-N 322.408 5.243 0 50 DKAA Clc1cccc(-c2nc3ccccc3nc2-c2ccccc2)c1 314975 PEZWWBDREVNGLQ-UHFFFAOYSA-N 316.791 5.617 0 50 DKAA Cc1ccc2c(c1)N(C(=O)Nc1ccccc1)C(C)(C)C[C@H]2C 446807 YMFGFANNUKGNRF-OAHLLOKOSA-N 308.425 5.319 0 50 DKAA CC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2 71773557 XRZSJHYXCRWPRI-UHFFFAOYSA-N 314.518 5.541 0 50 DKAA O=C(Nc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 353132 IXYKWACHZIBZRS-UHFFFAOYSA-N 321.807 5.111 0 50 DKAA CCOc1ccccc1NC(=S)Nc1ccc(C(C)C)cc1 609688 FOFLCNGSEHXMOP-UHFFFAOYSA-N 314.454 5.018 0 50 DKAA CC(=O)c1cccc(Nc2cc(C)nc3c(C)cc(C)cc23)c1 6266194 ICMJOMIJFNZMLY-UHFFFAOYSA-N 304.393 5.106 0 50 DKAA CCc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1 354323 DIFDSRVIPKELRA-UHFFFAOYSA-N 322.235 5.241 0 50 DKAA Cc1cc(F)ccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 1050300 GOILCPYWWDUJRG-UHFFFAOYSA-N 321.351 5.179 0 50 DKAA CCCCCCOc1ccc(N[C@H](C)CCCCCC)cc1 5192770 QWGBXRYXUZEMPS-GOSISDBHSA-N 305.506 6.417 0 50 DKAA Cc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCCC3 18137486 DDVCUAZHIYQSJH-UHFFFAOYSA-N 308.450 5.123 0 50 DKAA CCCCNCCCCCCOc1c(Cl)cccc1Cl 2901026 WPFDPKVUMXIOIO-UHFFFAOYSA-N 318.288 5.322 0 50 DKAA CC(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1 4758518 GUGBTNQSFAFZSY-UHFFFAOYSA-N 318.441 5.258 0 50 DKAA CC[C@@H](NC(=O)Nc1cc(C)ccc1C)c1ccc(Cl)cc1 13330200 KODSFYKGXOQXAU-MRXNPFEDSA-N 316.832 5.230 0 50 DKAA CCC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC 13514023 PKBJXKBRDPQZEK-LRSLUSHPSA-N 323.480 5.020 0 50 DKAA CC(C)(C)c1ccn(Cc2ccc(C3CCCCC3)cc2)c(=O)c1 2325863490 LOGFXMDAOICWBR-UHFFFAOYSA-N 323.480 5.242 0 50 DKAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2C)cc1Cl 399572 KVIGPBYOYHEZKF-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1sc2ncnc(SCc3ccccc3Cl)c2c1C 98950 MWBDRAHLQTUJCI-UHFFFAOYSA-N 320.870 5.254 0 50 DKAA c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)cc3)nc2c1 62950 ICXAPFWGVRTEKV-UHFFFAOYSA-N 312.328 5.303 0 50 DKAA biogenic Cc1ccc([C@H]2CCCN2C(=O)Nc2cccc(Cl)c2)cc1 36620732 LFMXTTKFIPELGG-QGZVFWFLSA-N 314.816 5.017 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 134013 IJBLKCGLVZNWDL-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA O=C(Cc1ccccc1)NC1CCCCCCCCCCC1 1787718 BAVWMZLGMHIJGM-UHFFFAOYSA-N 301.474 5.019 0 50 DKAA CCCCOC(=O)c1cc(-c2ccccc2)nc2c(C)cccc12 2079073 PFJWQYWARSQQJC-UHFFFAOYSA-N 319.404 5.167 0 50 DKAA Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccco3)C2)cc1 4573077 AFDOVMFLHLZNFH-GOSISDBHSA-N 322.795 5.289 0 50 DKAA CC1=Nc2c(c(C)nn2-c2ccccc2)[C@H](c2ccccc2)S1 65363975 GTMZKPDBUOOVMD-SFHVURJKSA-N 319.433 5.067 0 50 DKAA O=C(CCSc1ccc(Cl)cc1)c1ccc(Cl)cc1 172851 PZTJXUVYJWKJDY-UHFFFAOYSA-N 311.233 5.359 0 50 DKAA COC(=O)CCCCCCCCCCCCCCCC(=O)O 196694617 ACZRHOXYVXBTNB-UHFFFAOYSA-N 314.466 5.096 0 50 DKAA CC(C)[C@H]1CCC2=CC[C@@H](C)C(=O)[C@H]1[C@@H]2Sc1ccccc1 216521649 OQRVPPIECXMMFZ-XUMLPFHTSA-N 314.494 5.365 0 50 DKAA C[C@@H](Cc1ccoc1)N[C@H](C)c1ccc(Cl)c2ccccc12 2325869917 BESAPQQLQXTVBB-UONOGXRCSA-N 313.828 5.368 0 50 DKAA Cc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Cl)cc12 1385007 PGRUNYPGHLTHSD-UHFFFAOYSA-N 305.160 5.279 0 50 DKAA COC(=O)c1cc(Cl)cc(-c2cccc(Cl)c2Cl)c1 97757192 WEHQSQIAKXNQAL-UHFFFAOYSA-N 315.583 5.100 0 50 DKAA CC1=CC(C)(C)N(Cc2ccccc2)c2cc(C)c(C=O)cc21 226073736 KAIUZVCQFOGESC-UHFFFAOYSA-N 305.421 5.010 0 50 DKAA CC1CCN(c2cc(-c3cccs3)nc3ccccc23)CC1 4541752 SPEGPUKDCNXYSJ-UHFFFAOYSA-N 308.450 5.200 0 50 DKAA CC[C@@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 12496824 PPCHNRUZQWLEMF-LFFPGIGVSA-N 320.473 5.188 0 50 DKAA endogenous,in-man CCCCC[C@@H]1O[C@H]1CCCCCCC/C=C\CCCC(=O)O 27644731 KZTLOTWHEAHQAZ-BDNAOYLZSA-N 324.505 5.876 0 50 DKAA in-vitro Nc1cc(C(F)(F)F)ccc1Oc1ccc2ccccc2c1 2549940 RLNSUQSLRUUVGN-UHFFFAOYSA-N 303.283 5.233 0 50 DKAA CC[C@](C)(COC(=O)[C@@](C)(CC)c1ccccc1)c1ccccc1 4788918 AWNYYUIEAJXGDL-YADHBBJMSA-N 324.464 5.265 0 50 DKAA COc1ccc(Cl)cc1Nc1cc(C)nc2c(C)cccc12 4894790 SZPMYBZEHXIKKQ-UHFFFAOYSA-N 312.800 5.257 0 50 DKAA Cc1cc(C)c(P(C2CCCCC2)C2CCCCC2)c(C)c1 60290715 FZMRUTAFFILQPI-UHFFFAOYSA-N 316.469 6.384 0 50 DKAA Cc1ccc(C(=O)C[C@@H](Nc2ccccc2)c2ccccc2)cc1 196184479 GNOKVQZWFHXTOO-OAQYLSRUSA-N 315.416 5.421 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@]12C 257346036 PERPPAKFLWZECF-MZLRYNDKSA-N 300.486 5.400 0 50 DKAA Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1C 1016231 KMOJSYNZUHOUGC-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1 1673614 GGZIUXGYCNYNNV-UHFFFAOYSA-N 312.838 5.340 0 50 DKAA in-vitro Cc1cccc(C)c1NC(=O)Oc1ccc(C2CCCCC2)cc1 1741873 CTQBUQMIRBWZSX-UHFFFAOYSA-N 323.436 5.962 0 50 DKAA CN1c2ccccc2-c2ccccc2[C@@]12C=Cc1ccccc1O2 2024250 YWHBJNSUVBVIOJ-QFIPXVFZSA-N 311.384 5.062 0 50 DKAA CC[C@@H]1c2cc(C)c(C)cc2N[C@H](Nc2ccc(C)c(C)c2)[C@H]1C 100706538 BLZFHISQGHOJDJ-JLMWRMLUSA-N 322.496 5.914 0 50 DKAA CCCCCCc1cc2c(cc1CCCCCC)[C@H]1C=C[C@H]2O1 101082837 SBUQYAAHWOACGA-FGZHOGPDSA-N 312.497 6.614 0 50 DKAA CC(C)(C)CC(C)(C)NC(=O)c1sc2ccccc2c1Cl 614998 MYXFDBUQWLQOHW-UHFFFAOYSA-N 323.889 5.499 0 50 DKAA Cc1ccc2cc(/C=C/c3ccc4ccc(C)cc4c3)ccc2c1 3075477 WKEWMNXYHOUAOT-AATRIKPKSA-N 308.424 6.780 0 50 DKAA O[C@]1(c2ccccc2)c2ccccc2Sc2ccc(Cl)cc21 44125308 IUNGAZPEFGEIRS-LJQANCHMSA-N 324.832 5.089 0 50 DKAA c1ccc(CCC[C@H]2CCCN(c3nc4ccccc4o3)C2)cc1 2325842474 ZTAKPOWCOLONKD-SFHVURJKSA-N 320.436 5.067 0 50 DKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C(C)C 303458 ODSPMMFWDOHFCV-UHFFFAOYSA-N 320.392 5.026 0 50 DKAA c1ccc(OCCCC[C@@H](c2ccccc2)c2ccncc2)cc1 96027177 FRNULQSLWZRRMA-QFIPXVFZSA-N 317.432 5.463 0 50 DKAA Cc1ccc2c(c1)/C(=C/c1ccncc1)c1cc3ccccc3nc1-2 1072516 KWLJNVDYSGKUTI-MOSHPQCFSA-N 320.395 5.508 0 50 DKAA Cc1ccccc1Nc1nc(-c2ccc(Cl)cc2)c(C)s1 2472129 NYZDGXHOWHEXLY-UHFFFAOYSA-N 314.841 5.824 0 50 DKAA Clc1ccccc1OCCCCOc1ccccc1Cl 2885657 DKDIVLGFWQSLSC-UHFFFAOYSA-N 311.208 5.231 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(Cl)c1 451779 CZSASTQYGIHCOG-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA O=C(Nc1ccccc1C(F)(F)F)c1cccc2ccccc12 1096651 UQUWXFCAYOJFLQ-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21 55161370 SNFCXVRWFNAHQX-UHFFFAOYSA-N 316.403 6.030 0 50 DKAA in-vitro CC(C)OC(c1ccccc1)(c1ccccc1)c1ccccc1 44559800 ULDUDESCXUMKQS-UHFFFAOYSA-N 302.417 5.404 0 50 DKAA Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1 274494 VCHNNZYHWBAMOC-UHFFFAOYSA-N 300.814 5.516 0 50 DKAA Cc1cc(C)cc(NC(=O)Oc2cc(Cl)ccc2Cl)c1 397647 YOKJGKJQNZGOAA-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1c(Cl)cccc1Nc1nc(-c2ccc(O)cc2)cs1 1123033 ZVNQGLQZCWSXKV-UHFFFAOYSA-N 316.813 5.221 0 50 DKAA O=C(CCNc1cccc(F)c1)c1ccc(-c2ccccc2)cc1 2879148 PAWVUNDQPHTGLV-UHFFFAOYSA-N 319.379 5.178 0 50 DKAA Cc1ccc(F)c(NC(=S)Nc2cccc3ccccc23)c1 13840294 RRDPCQFZHNUSCG-UHFFFAOYSA-N 310.397 5.096 0 50 DKAA CCC1(CC)O[C@@H](c2ccc(C)c(OC)c2)Nc2ccccc21 253471318 POOQHKKTRDQYDJ-IBGZPJMESA-N 311.425 5.160 0 50 DKAA Cc1ccc(OC(=O)Nc2cc(Cl)ccc2Cl)cc1C 397673 OLLKDPISWZLYRP-UHFFFAOYSA-N 310.180 5.221 0 50 DKAA Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1ccccc1 2159332 FNTPGHRMJWSMDF-UHFFFAOYSA-N 321.423 6.391 0 50 DKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257345833 KKENXXHGYQAODG-UANCXYTOSA-N 316.529 5.870 0 50 DKAA Cc1cc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 1001859 UPHWZSKJXJDJSW-UHFFFAOYSA-N 315.416 5.531 0 50 DKAA CC(C)c1cccc(C(C)C)c1NC(=O)CCCc1ccccc1 1003283 CFTRAXZEMFJJBD-UHFFFAOYSA-N 323.480 5.895 0 50 DKAA CCCCCC[n+]1ccccc1/C=C/c1ccc(SC)cc1 4118588 NCWPCHVDSVRPNK-JLHYYAGUSA-N 312.502 5.447 0 50 DKAA CCCC[C@@H](CC)COCCC(=O)OC[C@H](CC)CCCC 139129141 UNOAFRLZQCJROS-QZTJIDSGSA-N 314.510 5.369 0 50 DKAA CC(=O)c1c(C)n(-c2cccc3ccccc23)c2ccc(O)cc12 314303 OAYLBAXNGNYHAF-UHFFFAOYSA-N 315.372 5.000 0 50 DKAA Cc1ccccc1C(=O)Nc1ccccc1Sc1ccccc1 382741 QMPBMBOJJUYGTF-UHFFFAOYSA-N 319.429 5.399 0 50 DKAA CC[C@@H](C)c1ccccc1OCCCCN1CCCCCC1 2838817 XVJBQXICCLJXSL-GOSISDBHSA-N 303.490 5.235 0 50 DKAA CCOc1ccccc1OCCCSc1ccc(Cl)cc1 2984000 UKVSRRZFIMVADK-UHFFFAOYSA-N 322.857 5.300 0 50 DKAA O=C(Nc1cccc(Cl)c1)/C(=C/c1ccco1)c1ccccc1 5102724 YTHPLQPEVCBFJE-QGOAFFKASA-N 323.779 5.112 0 50 DKAA CC1(C)C2=C(CC3=C2C(C)(C)[C@H]2C[C@H]3C2(C)C)[C@H]2C[C@H]1C2(C)C 104307205 PATFTOKUBRBNJU-NCOADZHNSA-N 310.525 6.388 0 50 DKAA CC[C@H](C)c1ccccc1OC(=O)Nc1cccc2ccccc12 401494 KCSFPNJPSYMYFJ-HNNXBMFYSA-N 319.404 5.964 0 50 DKAA O[C@H]1CCCc2c1[nH]c1ccc(C34CC5CC(CC(C5)C3)C4)cc21 4350571 HISFEXXIRKLTOC-QQHSFYSYSA-N 321.464 5.005 0 50 DKAA O=C(O)CCCCCCCCCCCSc1ccccc1 5737898 PNDNBWKFJSDPJJ-UHFFFAOYSA-N 308.487 5.764 0 50 DKAA CC(C)COc1ccc(C(=O)Nc2cccc3ccccc23)cc1 447407 HZAIIYHGKYFAOG-UHFFFAOYSA-N 319.404 5.127 0 50 DKAA O=C(CCC1CCCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 618439 YDNVKFTXUFHEHJ-UHFFFAOYSA-N 319.754 5.268 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@H]2OCC(C)(C)C[C@H]21 1233804 UHJVDICCROGYMW-QFUCXCTJSA-N 314.469 5.688 0 50 DKAA biogenic CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2139383 RWWVEQKPFPXLGL-BWPNAZKDSA-N 302.458 5.206 0 50 DKAA biogenic S=C(NCC1CCCCC1)Nc1ccc(-c2ccccc2)cc1 214464902 XNJUGGCQTHAYEZ-UHFFFAOYSA-N 324.493 5.220 0 50 DKAA Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)c1 252327519 LNMZCLWEFPNPOD-WKIZAAJZSA-N 323.480 5.571 0 50 DKAA CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1 36281 TWVLWRDAHHQANL-UHFFFAOYSA-N 319.426 5.126 0 50 DKAA CC(C)(C)c1ccc(OCCCCCN2CCCCC2)cc1 2880348 UCEAQILWHLZYFQ-UHFFFAOYSA-N 303.490 5.019 0 50 DKAA Oc1cccc2ccc(/C=C/c3ccc(Cl)cc3Cl)nc12 4755376 FGEKSFQAAXPJHB-VMPITWQZSA-N 316.187 5.418 0 50 DKAA CC1CCN(CCCCOc2ccccc2-c2ccccc2)CC1 4845336 MRZZAIYUACOFLA-UHFFFAOYSA-N 323.480 5.245 0 50 DKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H](C)c2ccc(F)cc2)o1 5031733 KMABIVLEAYUVMA-ZFWWWQNUSA-N 303.421 5.134 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1 4542031 BTSFFWWYOZLPID-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C=C/[C@@H](O)CCCC(=O)O 13509268 KGIJOOYOSFUGPC-GJIFHELSSA-N 320.473 5.188 0 50 DKAA in-vitro Clc1ccc2c([C@H](c3cccs3)N3CCCC3)c[nH]c2c1 1775971148 OGZCBOAPYLWWFB-QGZVFWFLSA-N 316.857 5.068 0 50 DKAA Cc1sc(C)c(CNc2ccccc2)c1CNc1ccccc1 36737 WOHYEOAXJCBLBD-UHFFFAOYSA-N 322.477 5.589 0 50 DKAA c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)SC3)cc1 45069342 BTNALQZETKIYHN-UHFFFAOYSA-N 324.448 6.780 0 50 DKAA CC(C)c1ccc(-c2csc(N3CC[C@H](C)[C@H](C)C3)n2)cc1 2325866362 IHUMEFHXAJROHF-LSDHHAIUSA-N 314.498 5.416 0 50 DKAA Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1C 152225 BWJRTPLPXWRLGH-UHFFFAOYSA-N 304.418 5.575 0 50 DKAA CCCCOc1ccc(OC(=O)Nc2cc(C)ccc2C)cc1 1741861 WARKIRHJLAKJLI-UHFFFAOYSA-N 313.397 5.093 0 50 DKAA Cc1ccc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 5416033 SECFMLGZPOEANL-CGTJXYLNSA-N 320.498 5.091 0 50 DKAA C=C1c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 169726 RMMXRNNRBOUDMM-UHFFFAOYSA-N 305.164 5.016 0 50 DKAA Clc1ccc(-c2csc(Nc3cccnc3)n2)c(Cl)c1 613387 RGPOXLLVRQCAPN-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA CC(C)c1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 1188523 IEMDNQBNBSTPIR-SFQUDFHCSA-N 323.417 5.051 0 50 DKAA CCCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 245189233 FDNMWPPDANFBAT-KESTWPANSA-N 306.493 6.990 0 50 DKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 253512452 XJBMGBWQXGCCNJ-STHVQZNPSA-N 316.485 5.271 0 50 DKAA CC1(C)C[C@H](CCOc2ccc(Oc3ccccc3)cc2)CO1 1875357107 ZFZNCTDZJWIAOY-INIZCTEOSA-N 312.409 5.063 0 50 DKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1ccccc1 397344 QFRZUABQNPPDAU-UHFFFAOYSA-N 316.571 5.258 0 50 DKAA O=C(Nc1cccc(Cl)c1Cl)c1cccc2ccccc12 295625 BIOSPDINKKTFBA-UHFFFAOYSA-N 316.187 5.399 0 50 DKAA O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCCCC1 409611 WDESPSKEFRQQFD-UHFFFAOYSA-N 315.244 5.228 0 50 DKAA CC(C)c1ccc(/C=C/C(=O)Nc2cccc3ccccc23)cc1 1228369 YFROMLMUYRFFCZ-NTCAYCPXSA-N 315.416 5.615 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21 1721177 HCAWPGARWVBULJ-DLBZAZTESA-N 314.469 5.736 0 50 DKAA biogenic,in-vitro CSc1ccccc1[C@@H](C)NC1CCC(=C2CCC2)CC1 2325828918 VOJOKZYJWWDJDG-CQSZACIVSA-N 301.499 5.482 0 50 DKAA Fc1ccccc1NCc1ccc(OCc2ccccc2)cc1 280202 MHGXMTQPOYOQRZ-UHFFFAOYSA-N 307.368 5.017 0 50 DKAA CCCOc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 2968796 VDMROAHKMUZSNZ-UHFFFAOYSA-N 324.207 5.035 0 50 DKAA CSc1ccccc1NC(=O)Nc1cccc2ccccc12 15933785 PTLZSCNXSIKOJY-UHFFFAOYSA-N 308.406 5.206 0 50 DKAA CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1 248259632 MAWKTEGHHGSVMO-UBBSCCEASA-N 316.504 7.096 0 50 DKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Cl 2161684 SUFULCJGYIVCAS-UHFFFAOYSA-N 314.694 5.003 0 50 DKAA Cc1ccc(C(=O)CCNc2ccc(C3CCCCC3)cc2)cc1 2520614 VRGMUXPGARLWQW-UHFFFAOYSA-N 321.464 5.728 0 50 DKAA COc1ccc(Oc2ccc(Oc3ccc(OC)cc3)cc2)cc1 232008 MCQKNOPQTZTHPA-UHFFFAOYSA-N 322.360 5.288 0 50 DKAA biogenic Clc1ccc(-c2csc(NCCc3ccccc3)n2)cc1 613658 PIKWQYHWFDHWAF-UHFFFAOYSA-N 314.841 5.118 0 50 DKAA CCCCc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1 2865262 HUACSEROMCHPFA-UHFFFAOYSA-N 319.807 5.003 0 50 DKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC 4521157 OFIDNKMQBYGNIW-ZKWNWVNESA-N 318.501 6.305 0 50 DKAA in-vitro FC(F)(F)c1ccc(Oc2ccc(Br)cc2)cc1 59023319 KTHNGROTROUDLO-UHFFFAOYSA-N 317.104 5.260 0 50 DKAA C[C@@H]1CC(C)(C)Nc2ccc(-c3ccc4ccc(O)nc4c3)cc21 1875344509 GFMWURWRKDXCKZ-CYBMUJFWSA-N 318.420 5.305 0 50 DKAA OCc1ccccc1-c1ccc(-c2ccccc2C(F)(F)F)o1 2325838883 BRWXVDDDVCWIDG-UHFFFAOYSA-N 318.294 5.125 0 50 DKAA Clc1ccc2nc(-c3ccco3)cc(-c3ccccc3)c2c1 308351 VSKVNXLHTXCJPW-UHFFFAOYSA-N 305.764 5.815 0 50 DKAA c1ccc(-c2nnc(OC3CCCCC3)c3ccccc23)cc1 334607 SGZNMNVEGFLPSE-UHFFFAOYSA-N 304.393 5.008 0 50 DKAA C[C@H](c1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 3136330 MJMQSFWEGLAOQU-DYESRHJHSA-N 304.458 6.324 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@@H]2CCCc3ccccc32)o1 22077623 OCPFWPXZLYKYBG-DNVCBOLYSA-N 311.469 5.311 0 50 DKAA CN(CCC(C)(C)C)[C@@H]1CCCC[C@H]1N(C)CCC(C)(C)C 44075624 VGCWVKVNKNXOGZ-QZTJIDSGSA-N 310.570 5.034 0 50 DKAA in-vitro O=C(Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl 41622 SFAARUFWCPWOBU-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA Cc1ccc(N2COc3cc(C)c(Cl)c(C)c3C2)cc1Cl 107705 WNXJMZVHLBAWTG-UHFFFAOYSA-N 322.235 5.275 0 50 DKAA c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 299976 JRSBHHYFFJHVFE-UHFFFAOYSA-N 324.383 5.603 0 50 DKAA Clc1ccc(Nc2nc(-c3ccncc3)cs2)c(Cl)c1 613026 LEZKLCPERJDMDX-UHFFFAOYSA-N 322.220 5.256 0 50 DKAA c1cc2ccc1CCCCCCc1ccc3c(c1)[C@H](CCC3)CC2 71782877 PTEPACOMFVDKST-JOCHJYFZSA-N 318.504 6.398 0 50 DKAA O=C(c1ccc(-c2ccccc2)cc1)c1coc2ccc(O)cc12 170625286 VKVSERBQPNJHHS-UHFFFAOYSA-N 314.340 5.036 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Cl)cnc21 169794162 SIDGDEYVMHHSBJ-UHFFFAOYSA-N 308.929 5.713 0 50 DKAA c1ccc(-c2ccc(-c3cn4ccc5ccccc5c4n3)cc2)cc1 1173526 XAFVGEWJDSHKNF-UHFFFAOYSA-N 320.395 5.822 0 50 DKAA CC(=O)c1c(-c2cccc(C)c2)cccc1-c1cccc(C)c1 3121938 UPUHMIOQEFWNTI-UHFFFAOYSA-N 300.401 5.840 0 50 DKAA c1ccc([C@@H]2Oc3ccccc3[C@@H]3Oc4ccccc4C[C@@H]23)cc1 16133936 SXZDARLYEGHHER-NYVOZVTQSA-N 314.384 5.113 0 50 DKAA CCCCC/C=C\CCCCCCC/C=C\CCCC(=O)O 27646983 ZPYAEYLYGOTGGC-OYAITDOQSA-N 308.506 6.665 0 50 DKAA in-vitro CCCCCn1cc(C(=O)Cc2ccc(C)cc2)c2ccccc21 28462048 GSVYYNBRAJBCQS-UHFFFAOYSA-N 319.448 5.565 0 50 DKAA in-vivo O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 381860 CWSTUGPLCMLZBC-UHFFFAOYSA-N 323.392 5.229 0 50 DKAA COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12 2162184 OVXRPXGVKBHGQO-UYWIDEMCSA-N 316.485 5.295 0 50 DKAA biogenic,in-vitro CCn1c2ccccc2c2cc(CNc3cccc(F)c3)ccc21 4007859 HRYPBDONTRHVCD-UHFFFAOYSA-N 318.395 5.566 0 50 DKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@H]2CCCc3ccccc32)o1 22077627 OCPFWPXZLYKYBG-BEFAXECRSA-N 311.469 5.311 0 50 DKAA Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21 244900200 ZXYIWDOTGHMCAS-RUYXUALKSA-N 309.453 5.262 0 50 DKAA C[C@@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1 1481844 NMKSAYKQLCHXDK-LJQANCHMSA-N 315.460 5.559 0 50 DKAA biogenic,world Cc1cccc(NC(=O)N2CCCCC[C@H]2c2cccs2)c1 15867058 KRSIDKPFUXGTPD-INIZCTEOSA-N 314.454 5.206 0 50 DKAA C[C@H](c1ccccc1)[C@H](c1ccccc1)[S@@](=O)c1ccccc1 3132673 RMVOZLOQJXBSQX-ODOSVJCGSA-N 320.457 5.339 0 50 DKAA c1ccn(-c2ccc(Oc3ccc(-n4cccc4)cc3)cc2)c1 4237792 LSNGBFYWCSXSMM-UHFFFAOYSA-N 300.361 5.060 0 50 DKAA C[C@@H]1CCCCN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4988277 DSFVTRCLYACVIR-OAHLLOKOSA-N 317.517 5.362 0 50 DKAA Clc1ccc(Oc2cccc(CN3CCCCCC3)c2)cc1 4990252 JKIPEGHXEKIXMD-UHFFFAOYSA-N 315.844 5.508 0 50 DKAA Cc1oc2c(c(C)cc3oc(=O)cc(-c4ccccc4)c32)c1C 95425 MBDBUSOFVNUVKA-UHFFFAOYSA-N 304.345 5.131 0 50 DKAA biogenic CCOc1ccc2nc(C)c(C/C=C(/C)Cl)c(Cl)c2c1 228897 VDFZGYBVMWRFAR-YHYXMXQVSA-N 310.224 5.280 0 50 DKAA O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 493558 IZJOJZLEVVUCHE-LFIBNONCSA-N 315.372 5.131 0 50 DKAA CCCOc1ccc2ccccc2c1CNc1ccc(F)cc1 2845561 OJJXPRSYNMZFAD-UHFFFAOYSA-N 309.384 5.380 0 50 DKAA CC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)O 34961858 QHOKDYBJJBDJGY-WFPHMWACSA-N 318.457 5.204 0 50 DKAA in-vitro Nc1cc(Cl)c(Sc2ccccc2Cl)c(Cl)c1 236362155 PQAMGCVKSWAPPL-UHFFFAOYSA-N 304.629 5.380 0 50 DKAA O=C(Nc1cccc(F)c1)N(C1CCCCC1)C1CCCCC1 400283 SKIMTJFSFHHYCX-UHFFFAOYSA-N 318.436 5.325 0 50 DKAA O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccccc1 4455932 MHAJYHYDULCQOT-UHFFFAOYSA-N 315.372 5.271 0 50 DKAA CCc1cccc2c(C(C)=O)cn(Cc3ccccc3Cl)c12 4757849 RMFGOPLEEANNKW-UHFFFAOYSA-N 311.812 5.108 0 50 DKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CCC2(F)F 257346377 ZAZWUQIXIGAWAN-TVIGFCDGSA-N 310.428 5.234 0 50 DKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC 575440700 PEHLAPKITHTZRT-JEBPEJKESA-N 302.458 5.691 0 50 DKAA in-vitro Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc1=O 95145 UFJVVFFKQIOFJU-UHFFFAOYSA-N 324.763 5.476 0 50 DKAA CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 202189 FNROFCMXKDMRII-UHFFFAOYSA-N 300.814 5.062 0 50 DKAA O=C(Nc1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1 363770 UPSIIRRFOZOOQL-UHFFFAOYSA-N 315.294 5.111 0 50 DKAA Cc1cccc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)c1 36620889 XNEOAJPZPCVYDT-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA Cc1ccc(-c2nnc(OC3CCCCC3)c3ccccc23)cc1 536818 DZAODTMMBAIYJH-UHFFFAOYSA-N 318.420 5.317 0 50 DKAA CCCCNCCCCCCOc1ccc(Cl)cc1Cl 2900301 QFRMTBDKWXSPSJ-UHFFFAOYSA-N 318.288 5.322 0 50 DKAA CC(C)c1cc(Nc2cccc(C(=O)O)c2)cc(C(C)C)c1O 90661 AEGOPPRBBARYEO-UHFFFAOYSA-N 313.397 5.081 0 50 DKAA COc1ccc(C2=C[C@H](c3ccccc3)c3ccccc3O2)cc1 975741 HPQJYRWSHZWMFA-HXUWFJFHSA-N 314.384 5.261 0 50 DKAA O=C(CCCc1ccccc1)Nc1ccccc1-c1ccccc1 2878256 JXRXLXKSZJRUPH-UHFFFAOYSA-N 315.416 5.315 0 50 DKAA CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCC(=O)O 95644673 ZXBWLXDDSYHRTE-FQNBLSRASA-N 322.489 5.652 0 50 DKAA in-vitro Cc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(C)c1 617659 AUEJEISKQTTYSI-UHFFFAOYSA-N 307.393 5.227 0 50 DKAA CCOC1(c2ccccc2)c2ccccc2Oc2ccccc21 22343266 SFQFQBSTPJJOMS-UHFFFAOYSA-N 302.373 5.121 0 50 DKAA CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 43757393 PQGMAKFMGGZKBA-ZQEALURDSA-N 300.486 5.545 0 50 DKAA CCCC1CCC([C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1 245204867 IKODGORUTZMKPL-NZKYNAJMSA-N 302.477 6.706 0 50 DKAA Cc1c(CSC(C)C)cccc1N[C@@H](C)CC1=CCCCC1 2325817749 SEUDSDNFENMIQG-INIZCTEOSA-N 317.542 6.328 0 50 DKAA COC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccc(C)cc12 373429 XZNGIIUOZUZTTL-UHFFFAOYSA-N 319.404 5.120 0 50 DKAA CC(=O)N1c2ccc3ccccc3c2[C@@H](C)CC12CCCCC2 1212272 KASKHZWLFXRWLY-HNNXBMFYSA-N 307.437 5.403 0 50 DKAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc1 1777913 MQCMKHKPZGEPKG-VGOFMYFVSA-N 323.436 5.251 0 50 DKAA C[C@H]1C[C@H](C)CN(CCCCOc2ccc(C(C)(C)C)cc2)C1 2822800 RUMXHKBATICUCB-ROUUACIJSA-N 317.517 5.121 0 50 DKAA C[C@@H](Cc1ccsc1)N[C@H](C)c1ccc(Cl)c(Cl)c1 109930021 YSCALJPQBUFNKC-WDEREUQCSA-N 314.281 5.337 0 50 DKAA Cc1ccc(NC(=S)Nc2ccccc2-c2ccccc2)cc1 619761 VRISQRLKHIKQAO-UHFFFAOYSA-N 318.445 5.471 0 50 DKAA CCC(C)(C)c1ccc(OCCCC(=O)O)c(C(C)(C)CC)c1 2270742 LZSDVFDKDUZVFK-UHFFFAOYSA-N 320.473 5.305 0 50 DKAA O=C1c2ccc(cc2)CCCCCCCCCCc2ccc1cc2 4787952 UCUGSGSLWHZVDC-UHFFFAOYSA-N 320.476 6.137 0 50 DKAA Clc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1Cl 4982730 ACIHYVRCJFSJLI-MRXNPFEDSA-N 321.251 5.116 0 50 DKAA C[C@H]1c2c(C(F)(F)F)nn(-c3ccccc3)c2C(C)(C)C1(C)C 6824676 ZRGFDLWQAUHWRT-NSHDSACASA-N 322.374 5.312 0 50 DKAA Cc1cc(C)cc(O[P@](C)(=O)Nc2ccc(Cl)cc2)c1 100315561 FBURUEUQDYXEGS-FQEVSTJZSA-N 309.733 5.271 0 50 DKAA Fc1ccc(Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 2325720324 HZCRGINAMOJTGB-UHFFFAOYSA-N 310.397 5.182 0 50 DKAA CCC[C@H](NCCC(F)F)c1ccc(Oc2ccccc2)cc1 2325822417 WRLYPQODLZKRPS-SFHVURJKSA-N 319.395 5.565 0 50 DKAA C[C@@H](SCc1ccccc1)C(=O)Nc1cccc2ccccc12 443853 HUNXEBPDLSMSNV-OAHLLOKOSA-N 321.445 5.100 0 50 DKAA Cc1cc(Cl)ccc1NC(=O)c1cc(Cl)ccc1Cl 472246 PLQGWJLJAQWEJH-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA CC[C@H](C)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1 473487 GXRICPWYHHBXKE-GMMCIKNFSA-N 313.828 5.505 0 50 DKAA CC1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1 5950656 MCBCWWVSTJUZGB-UHFFFAOYSA-N 302.421 5.138 0 50 DKAA CC1(C)[C@@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12 230110016 HDVHLCRJHRNYIT-QCFAMHMHSA-N 300.405 5.085 0 50 DKAA Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)NC1CCCCC1 169692 OCCKDIBWNOAAIN-HNNXBMFYSA-N 314.473 5.130 0 50 DKAA Clc1ccc2c(Sc3cccc4cccnc34)ccnc2c1 244912 YWVIURVZFXBRKA-UHFFFAOYSA-N 322.820 5.588 0 50 DKAA Clc1nc(-c2ccccc2)c(Cl)nc1-c1ccccc1 331469 VMJCCCSPIFUDOC-UHFFFAOYSA-N 301.176 5.117 0 50 DKAA CCc1cccc(NC(=O)Oc2cc(Cl)ccc2Cl)c1 397666 GIYJTNYAVODEIX-UHFFFAOYSA-N 310.180 5.167 0 50 DKAA Cc1ccc(S[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1 470045 BXACTMZACPBASU-HNNXBMFYSA-N 321.445 5.268 0 50 DKAA O=C(Nc1ccc(F)cc1F)N(c1ccccc1)c1ccccc1 44122842 AJXQLICHAJAESD-UHFFFAOYSA-N 324.330 5.335 0 50 DKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]12C 257346038 PERPPAKFLWZECF-RMWFXKKMSA-N 300.486 5.400 0 50 DKAA Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1C 373798 RIDNNACEBJQPCU-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1 4542026 XTZXHNLQEJTWRQ-UHFFFAOYSA-N 311.768 5.161 0 50 DKAA CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)O 4544323 JBSCUHKPLGKXKH-LLZJRKGESA-N 320.473 5.428 0 50 DKAA endogenous,in-man CCCCC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\CCCC(=O)O 4546684 KATOYYZUTNAWSA-AZFZJQGOSA-N 320.473 5.188 0 50 DKAA in-vitro Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C 4747684 PCJBTWVYIQBUCM-UHFFFAOYSA-N 305.208 5.008 0 50 DKAA in-vitro C[C@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4988785 HDJMLRURBDOEBG-HNNXBMFYSA-N 315.844 5.364 0 50 DKAA Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1 2845 DHCYTSABKOYFHB-CMDGGOBGSA-N 313.441 5.454 0 50 DKAA CSc1cccc(NC(=O)Oc2c(C)cc(Cl)cc2C)c1 397762 OHKPYVZYURBCOE-UHFFFAOYSA-N 321.829 5.290 0 50 DKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)cc1 1184007 XMMKFQFKVQLMMZ-IBGZPJMESA-N 321.464 5.004 0 50 DKAA CC(C)(C)c1ccc(-c2csc(Nc3ccccc3)n2)cc1 2549711 YDVWFUNSFXAZSQ-UHFFFAOYSA-N 308.450 5.851 0 50 DKAA CC(C)(C)c1ccc(OCCCCCCN2CCCC2)cc1 2880306 UOMPYEUCKBYCBZ-UHFFFAOYSA-N 303.490 5.019 0 50 DKAA CC[C@@H](C)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 3886283 LSQWMFKYQCRUMZ-CYBMUJFWSA-N 305.377 5.114 0 50 DKAA CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC 12405247 JYYFMIOPGOFNPK-AGRJPVHOSA-N 306.490 6.139 0 50 DKAA biogenic,in-vitro CCCC[C@@H](CC)CO[PH](=O)OC[C@H](CC)CCCC 100649790 HZIUHEQKVCPTAJ-HZPDHXFCSA-N 306.427 5.842 0 50 DKAA CO[C@H](C)c1cccc(N[C@H](C)c2ncc(-c3ccccc3)o2)c1 174043864 RGNNINFTNHBPEI-HUUCEWRRSA-N 322.408 5.222 0 50 DKAA C[Si](C)(C)[C@H]1c2ccccc2[C@@H]([Si](C)(C)C)c2ccccc21 245326530 LNGQYSMHQLKKNE-BGYRXZFFSA-N 324.616 6.019 0 50 DKAA CC(C)[C@@H]1O[C@@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 248189232 JQNZEWLIHFYAOQ-VSKRKVRLSA-N 315.416 5.455 0 50 DKAA Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)s1 95762 NQBGEGIUOIPCQP-UHFFFAOYSA-N 320.461 5.082 0 50 DKAA CCOc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1 449380 JZFHEINJOWVFEX-UHFFFAOYSA-N 317.388 5.005 0 50 DKAA CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O 4546379 JSFATNQSLKRBCI-UDQWCNDOSA-N 320.473 5.188 0 50 DKAA in-vitro CCCCC[C@H](O)/C=C/C=C\CCCCCCCCCC(=O)O 8860435 ZTRWPEHMGCHTIT-XMSPSUPSSA-N 324.505 5.636 0 50 DKAA in-vitro CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCCCC(=O)O 8860439 IUKXMNDGTWTNTP-OAHXIXLCSA-N 322.489 5.412 0 50 DKAA endogenous,in-man Cc1ccc(SCCC(=O)Nc2ccc(C(C)C)cc2)cc1 470019 FPFOZHZBWCXBLO-UHFFFAOYSA-N 313.466 5.239 0 50 DKAA O=C(O)c1sccc1SCc1ccc(Cl)cc1Cl 1393212 WEBPCISMVICZCI-UHFFFAOYSA-N 319.234 5.045 0 50 DKAA Cc1cccc(NC(=O)/C=C/c2cc(-c3ccccc3)cs2)c1 4542093 MUKRYUJJSFZXQE-ZHACJKMWSA-N 319.429 5.375 0 50 DKAA Cc1ccccc1NC(=O)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21 244900198 ZXYIWDOTGHMCAS-IJXZTRCJSA-N 309.453 5.262 0 50 DKAA COc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1C 152229 PPQQPGAWOBNEJH-UHFFFAOYSA-N 320.417 5.275 0 50 DKAA CCCCCC[C@@H](C)[P@](=O)(OCCCC)c1ccccc1 3136915 PKTTXDICFIZLNI-UTKZUKDTSA-N 310.418 5.766 0 50 DKAA Cc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2Cl)c1 36620610 IBGIKKNCRSYXFD-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA Cc1ccc2c(-c3ccccc3)cc(-c3cccc(O)c3)nc2c1 242106180 WHRCOYQCPQQMRU-UHFFFAOYSA-N 311.384 5.583 0 50 DKAA COc1ccc2c(Cl)c(-c3ccccc3)c(Cl)nc2c1 162366 CFBPNDXUUDXHPZ-UHFFFAOYSA-N 304.176 5.217 0 50 DKAA O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1ccc(Cl)cc1 3105275 WIPNOMXCJQALQR-UHFFFAOYSA-N 316.187 5.220 0 50 DKAA CCn1c2ccccc2c2cc(CNc3cccc(C)c3)ccc21 4007907 OZBUAZJFXGODJG-UHFFFAOYSA-N 314.432 5.735 0 50 DKAA CC1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 4989003 YJPWCVFUNHOJJM-UHFFFAOYSA-N 315.844 5.364 0 50 DKAA CC[C@@H](C)c1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1 6117286 YMYZEQZDAISYRL-CYBMUJFWSA-N 319.404 5.422 0 50 DKAA C[C@H](O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257345913 MWIKZSGBRAUPDB-NDMSTIEMSA-N 318.545 5.662 0 50 DKAA Clc1ccc([C@@H]2CCC[C@H]2NCc2ccccc2)cc1Cl 2325840955 ZTKWMCZIELMLMT-MAUKXSAKSA-N 320.263 5.419 0 50 DKAA CCOc1ccccc1OCCCOc1cccc2ccccc12 2983754 FWJPJTGMHLZRRZ-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA CC(C)(C)c1cc(NC(=O)c2ccccc2)cc(C(C)(C)C)c1 3205582 HMEKVECNAMOXAH-UHFFFAOYSA-N 309.453 5.534 0 50 DKAA Cc1cccc(NC(=S)Nc2ccccc2-c2ccccc2)c1 5553794 MIJUBUQMLOKZHW-UHFFFAOYSA-N 318.445 5.471 0 50 DKAA O=C(CCC1CCCCC1)Nc1c(Cl)cccc1Cl 473658 KNNRGHUGCDYVFZ-UHFFFAOYSA-N 300.229 5.292 0 50 DKAA Cc1cc(C)cc(NC(=O)c2ccccc2-c2ccccc2)c1 5013436 FFTNOFGKRGJQBK-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA CCCCCCNC(=S)Nc1ccc(-c2ccccc2)cc1 214471736 JUEVILYSIWXGEZ-UHFFFAOYSA-N 312.482 5.220 0 50 DKAA Cc1n[nH]c(C)c1CCCOc1c(C(C)C)cccc1C(C)C 3667871 ZZLZSHOSIXXQLL-UHFFFAOYSA-N 314.473 5.285 0 50 DKAA CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 22066351 SHGAZHPCJJPHSC-JPXMXQIXSA-N 300.442 5.603 0 50 DKAA endogenous,in-vitro Cc1ccc(C)c(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)c1 252320608 DLKVVNHCTIIWGI-RFYHQAPCSA-N 323.480 5.571 0 50 DKAA COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@@H](C(C)C)CC[C@H]12 263596181 FJHHBOWEISXQJX-GIADRTNZSA-N 320.517 5.454 0 50 DKAA Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C 992665 DBQUWVLDWIYJKR-UHFFFAOYSA-N 316.400 5.232 0 50 DKAA CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC)cc2)CC1 245189261 IIWRWTQRNMQITD-WGSAOQKQSA-N 316.485 5.931 0 50 DKAA C[C@]12CC[C@@H]3[C@H](CC(F)(F)[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 257345673 FZODUPVRMSULRC-GKJLGGESSA-N 310.428 5.234 0 50 DKAA O=C(Nc1ccccc1Cl)c1sc2ccccc2c1Cl 41624 UDTXKSLHFKMDMX-UHFFFAOYSA-N 322.216 5.460 0 50 DKAA CSc1cccc(NC(=O)Oc2cc(C)c(Cl)c(C)c2)c1 3122544 HNTAJVAKFXCPLB-UHFFFAOYSA-N 321.829 5.290 0 50 DKAA Cc1cc(NC[C@H](C)c2ccccc2)nc2cc(Cl)ccc12 23550140 YWUBAZNACHFIRS-AWEZNQCLSA-N 310.828 5.412 0 50 DKAA C[Si](C)(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 169815895 FMGLKJDUWUUBBK-UHFFFAOYSA-N 322.522 5.499 0 50 DKAA CCCCOc1nnc(-c2ccc(Cl)cc2)c2ccccc12 2949634 VESAFRAUMGSZAB-UHFFFAOYSA-N 312.800 5.129 0 50 DKAA CC(=O)c1ccc(/C=C/C=C/C=C/c2ccc(C(C)=O)cc2)cc1 3080751 MIMKHDWSXFAPFY-OKWWDJPNSA-N 316.400 5.375 0 50 DKAA O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 398086 OLZGSQLKPOBDOZ-UHFFFAOYSA-N 315.587 5.291 0 50 DKAA CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 5456939 SHGAZHPCJJPHSC-SMMNRBFNSA-N 300.442 5.603 0 50 DKAA biogenic,fda C[C@]1(Cc2ccccc2)[C@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1CC[C@H]12 253590015 PADNZVDIAXXCGO-BDHVOXNPSA-N 316.448 5.395 0 50 DKAA CC[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccc(C)cc1 13329614 KVCYEZPZIUZSEJ-HNNXBMFYSA-N 322.235 5.183 0 50 DKAA CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC 14494861 XKGDWZQXVZSXAO-ADYSOMBNSA-N 312.494 5.168 0 50 DKAA in-vitro Cc1cccc2c(C(=O)O)cc(-c3ccc(C(C)C)cc3)nc12 375013 HMECLAJBVFWHME-UHFFFAOYSA-N 305.377 5.032 0 50 DKAA Cc1cc(-c2nc(N)sc2-c2cc(C)sc2C)c(C)s1 16606872 WCIDPHPBCCKEJW-UHFFFAOYSA-N 320.508 5.416 0 50 DKAA CCCCC/C=C\CCCC[C@@H]1O[C@@H]1CCCCCCC(=O)O 43898815 ZJBYWYMWLGWVKS-OXUXSNCKSA-N 324.505 5.876 0 50 DKAA in-vitro CCOc1cccc2c1CC[C@H]2N[C@H](C)c1ccccc1Cl 2325728292 MDQOLXVHJVWGDR-FZKQIMNGSA-N 315.844 5.077 0 50 DKAA Cc1cc(C)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 496728 VAWZQTSSSGJMKC-UHFFFAOYSA-N 317.388 5.348 0 50 DKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C 1006280 OIFSUVZFNMNFMK-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA c1ccc(-c2cccc(-c3ccccc3)c2-c2ccccc2)cc1 1664272 CHBDXRNMDNRJJC-UHFFFAOYSA-N 306.408 6.688 0 50 DKAA Cc1c(Cl)cccc1NC(=O)/C=C/c1cccc2ccccc12 54625 RFRMRGCWEULTRD-OUKQBFOZSA-N 321.807 5.454 0 50 DKAA Clc1ccc2c(c1)sc1nc(-c3ccccc3Cl)cn12 433043 WRFPPFHUECJAQB-UHFFFAOYSA-N 319.216 5.523 0 50 DKAA Oc1cccc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1 447136 HWVCTSSIMAUHAW-UHFFFAOYSA-N 318.401 5.413 0 50 DKAA Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 1001764 RLOBCWHLTCUKBB-UHFFFAOYSA-N 301.389 5.223 0 50 DKAA CC[C@@H](C)c1ccc(NC(=O)CSCc2ccccc2)cc1 2833173 WAZVVDYMEOIQMR-OAHLLOKOSA-N 313.466 5.072 0 50 DKAA CC(C)(C)C1CCC(C(=O)c2ccccc2)([Si](C)(C)C)CC1 169832163 FBLHAGHDKSJQEO-UHFFFAOYSA-N 316.561 6.184 0 50 DKAA Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)c(Cl)c1 128809 OKPLDCXAHWQSKR-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1 382302 OWQNMSBBUUTIIT-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA CC(=O)C1=CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 4532195 PQGMAKFMGGZKBA-ADMSAAITSA-N 300.486 5.545 0 50 DKAA CC(C)(C)[Si](C)(C)OCc1ccc(Br)c(F)c1 200796695 ADKCIEJVZVQGAK-UHFFFAOYSA-N 319.290 5.110 0 50 DKAA c1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@@H]3O[C@H](c4ccccc43)[C@H]12 253588422 BXHAFHPICZYVDS-JWDUHDAQSA-N 322.407 5.336 0 50 DKAA c1ccc(-c2ccc(-c3nc(C4CCCCC4)no3)cc2)cc1 444811 GDPJYBHLQPLNTN-UHFFFAOYSA-N 304.393 5.451 0 50 DKAA CCCCOc1ccccc1NC(=O)c1c(C)cc(C)cc1C 1777425 LPFOQYPJRWABMN-UHFFFAOYSA-N 311.425 5.043 0 50 DKAA CCCCC/C=C/C[C@@H]1O[C@H]1C/C=C/C/C=C/CCCC(=O)O 4544317 DXOYQVHGIODESM-QEJFABTCSA-N 320.473 5.428 0 50 DKAA endogenous,in-man Brc1ccc(Nc2ccc(-c3ccccc3)cc2)cc1 145184037 RDSXVQDXXSPFHG-UHFFFAOYSA-N 324.221 5.860 0 50 DKAA in-vitro CC(C)(C)c1ccc(C(=O)[C@H](O)c2ccc(C(C)(C)C)cc2)cc1 4932382 RPEDYDVPZFYPOZ-LJQANCHMSA-N 324.464 5.198 0 50 DKAA CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 6273129 YSBFLLZNALVODA-RBUKOAKNSA-N 312.497 6.375 0 50 DKAA biogenic,in-vivo CCCCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1 242648376 QUWHOIKFJBTGHZ-SHTZXODSSA-N 309.291 6.303 0 50 DKAA c1cc(CN[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc(CC2CCC2)c1 2325841715 DTDUNBOWLDMHKV-FDFHNCONSA-N 311.513 5.478 0 50 DKAA COc1cccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 432155 QBHFNQRXIMUFBG-UHFFFAOYSA-N 310.422 5.179 0 50 DKAA CCCCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 2172469 DMUWQHHECCPYMA-UHFFFAOYSA-N 302.805 5.327 0 50 DKAA Clc1ccccc1OCCn1c2ccccc2c2ccccc21 2988106 WYBHHKIAGGOBAO-UHFFFAOYSA-N 321.807 5.527 0 50 DKAA CC[C@H](C)P(=O)(O[C@@H](C)CC(C)C)O[C@@H](C)CC(C)C 4800443 GLJUDPKJNVSEFN-JYJNAYRXSA-N 306.427 5.880 0 50 DKAA CC[C@@H](NC(=O)Nc1ccc(C)cc1C)c1ccc(Cl)cc1 13330196 QYTWERNJXPOEMG-MRXNPFEDSA-N 316.832 5.230 0 50 DKAA CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\CCCCCCC(=O)O 95644672 ZXBWLXDDSYHRTE-CSXWFKLVSA-N 322.489 5.652 0 50 DKAA in-vitro CO[C@@]1(C)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257357755 PRVNVHRUMDPKFD-PJAWBFAVSA-N 318.501 5.003 0 50 DKAA Cc1nc(-c2ccc(N[C@H]3C=CC4(CCCCC4)CC3)cc2)co1 2325817602 FIHNGSUSAMAONT-IBGZPJMESA-N 322.452 5.731 0 50 DKAA Cc1ccc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1 43052 JTCBBZRBHFLTFY-UHFFFAOYSA-N 315.825 5.424 0 50 DKAA F[C@H]1CC[C@@H](CNc2ccc(Oc3ccc(Cl)cc3)cc2)C1 2325864652 UUZUCASURQQRTD-HIFRSBDPSA-N 319.807 5.682 0 50 DKAA CCc1cccc(C)c1NC(=O)c1ccc(Cl)cc1Cl 271914 JAMRYBGKQMSLQD-UHFFFAOYSA-N 308.208 5.117 0 50 DKAA CCOc1ccccc1OCCCOc1ccc2ccccc2c1 2983906 IXFAJGJTABUCCZ-UHFFFAOYSA-N 322.404 5.086 0 50 DKAA Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 36620621 TYPWCNXHXLAOKQ-KRWDZBQOSA-N 314.816 5.017 0 50 DKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc(Br)c1 169808696 CNAUTMPRKBSDLH-UHFFFAOYSA-N 302.332 5.274 0 50 DKAA in-vitro Cc1cccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)c1 450071 GLJXARUSNFGLQM-UHFFFAOYSA-N 305.164 5.019 0 50 DKAA CC(C)=CCC[C@]1(C)Oc2ccccc2[C@@H]2OCC(C)(C)C[C@@H]21 4027043 UHJVDICCROGYMW-CUWPLCDZSA-N 314.469 5.688 0 50 DKAA biogenic Cc1ccc(C(C)(C)C[C@@H](C)NCCc2ccc(Cl)cc2)o1 5031832 VVIMUXMYSBHXOX-CQSZACIVSA-N 319.876 5.130 0 50 DKAA Cc1cc(C)c(CSc2nc3ccc(N)cc3s2)c(C)c1 5068789 NKVJROSWEFNNPN-UHFFFAOYSA-N 314.479 5.096 0 50 DKAA CC[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 13328946 ASZBLTYXJBRMGK-HNNXBMFYSA-N 323.223 5.266 0 50 DKAA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257346208 UYRKOPHGLDACOQ-YNGMDASDSA-N 318.501 5.208 0 50 DKAA Cc1cc(-c2csc(Nc3ccc(F)cc3)n2)ccc1F 2325823882 HIIJDIQWLDQBQZ-UHFFFAOYSA-N 302.349 5.140 0 50 DKAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1Cl 2493996 GFLSEZBFRXNLSY-UHFFFAOYSA-N 314.599 5.208 0 50 DKAA Cc1ccc(C)c([C@@H](C)NC(=O)c2csc3ccccc23)c1 372282 IKUKLFQHLXPUAA-CQSZACIVSA-N 309.434 5.009 0 50 DKAA CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21 2039624 CYQFCXCEBYINGO-IRXDYDNUSA-N 314.469 5.736 0 50 DKAA biogenic,world CCCCSC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2167897 NQTKVRXFMKITJQ-UHFFFAOYSA-N 312.649 5.712 0 50 DKAA CC(C)c1cccc(OCCCOc2cccc3cccnc23)c1 2994618 NJBLIBIDHIREOA-UHFFFAOYSA-N 321.420 5.206 0 50 DKAA CC(C)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 392903 QCBMPJHAGNYZTE-UHFFFAOYSA-N 323.223 5.761 0 50 DKAA CC(C)(C)c1ccccc1OCCCCCCN1CCCC1 2880314 OGNSBCRVMHUREA-UHFFFAOYSA-N 303.490 5.019 0 50 DKAA C[C@@H]1CCCCN1c1cc(-c2cccs2)nc2ccccc12 4541748 GSBDWEGBSMNNMF-CQSZACIVSA-N 308.450 5.342 0 50 DKAA c1ccc(Oc2cccc(CN3CCC[C@@H]4CCCC[C@@H]43)c2)cc1 6667518 XKNVBYIFCUFQJA-UGKGYDQZSA-N 321.464 5.634 0 50 DKAA CCCCOc1ccc(/C=C/c2ccc(OCCCC)cc2)cc1 2569201 BNVJMYMEBXUWQY-BQYQJAHWSA-N 324.464 6.215 0 50 DKAA Cc1cccc(Cl)c1NC(=O)N(C(C)C)C1CCCCC1 400378 BTHTYZMEBHUSMW-UHFFFAOYSA-N 308.853 5.223 0 50 DKAA c1ccc([C@@H](c2cccc3ccccc23)N2CCCCC2)cc1 1655730 KOBMVVUMEZOXGX-QFIPXVFZSA-N 301.433 5.415 0 50 DKAA CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)ccc1O 14855803 JSPUCPNQXKTYRO-NOOVBMIQSA-N 314.469 5.439 0 50 DKAA biogenic CCc1ccccc1NC(=S)Nc1ccc(C(F)(F)F)cc1 17066402 YEIWJEIJXMANJS-UHFFFAOYSA-N 324.371 5.077 0 50 DKAA CCc1cc(CC)c(NC(=O)[C@H](C)Cc2ccccc2)c(CC)c1 22340806 SVGXQYGDHPSNFX-MRXNPFEDSA-N 323.480 5.191 0 50 DKAA Clc1cccc2[nH]cc([C@H](c3ccccc3)N3CCCC3)c12 1775971010 MIRVHBPBQROMDU-IBGZPJMESA-N 310.828 5.007 0 50 DKAA Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12 451030 HQAGLVNJZGGCFW-UHFFFAOYSA-N 319.282 5.012 0 50 DKAA CCc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1640184 UPNIFEVAVYOTKV-UHFFFAOYSA-N 315.416 5.020 0 50 DKAA c1ccc2sc(CCCCc3nc4ccccc4s3)nc2c1 2473090 YQVXQQHJLCNVDQ-UHFFFAOYSA-N 324.474 5.471 0 50 DKAA O=Cc1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 4108338 BSPVHBLEEZBIDU-UHFFFAOYSA-N 324.420 5.005 0 50 DKAA C[C@@H](NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1ccccc1 4897936 YXRJODAVDZLYFK-UZLBHIALSA-N 323.411 5.292 0 50 DKAA CC1=Nc2ccccc2/C1=C/C=C1\N(C)c2ccccc2C1(C)C 101509417 HGBBCDZXYIAFHO-CQPDGHCISA-N 314.432 5.488 0 50 DKAA Cc1cc([C@H](C)N[C@@H]2CCCC[C@H]2C(F)(F)F)c(C)s1 249680144 AKEYLSILDWQOSZ-ZLKJLUDKSA-N 305.409 5.137 0 50 DKAA CCCCOc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1 1769959 YJSUVPCDNYMADE-UHFFFAOYSA-N 324.376 5.073 0 50 DKAA biogenic Clc1ccc(Oc2ccc(Br)cc2)cc1Cl 35287360 JEYPOCZZAGXYGR-UHFFFAOYSA-N 317.997 5.548 0 50 DKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1F 182834 HOCANSVPTFECNA-UHFFFAOYSA-N 318.562 5.038 0 50 DKAA Cc1cc(C)c(SC(=S)c2c(C)cc(C)cc2C)c(C)c1 2023142 KGHBEPSBVKJFQQ-UHFFFAOYSA-N 314.519 6.005 0 50 DKAA COc1ccc(-c2ccccc2)cc1NCc1sccc1C 4981257 DMFFFFBANDDKNV-UHFFFAOYSA-N 309.434 5.344 0 50 DKAA Cc1ccc(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)cc1C 245238685 YNYJWHKSWOEMFB-NOCDDDFDSA-N 323.480 5.571 0 50 DKAA Cc1cc(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 95194 XBIVXNIRHZNVRU-UHFFFAOYSA-N 310.736 5.168 0 50 DKAA biogenic CC(C)CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21 4881490 JFJCCDOIPMKKEH-FMIVXFBMSA-N 308.400 5.392 0 50 DKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346619 WGHVRNVVQRMWRJ-KKNSKQTASA-N 318.501 5.351 0 50 DKAA