smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1=C(C)Cc2c(-c3ccccc3)oc(-c3ccccc3)c2C1 1561998 YHFNTJCXYYWFLK-UHFFFAOYSA-N 300.401 6.049 0 40 DKAB O=C(c1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 1601673 PDHFQNIQVRIEFF-FQEVSTJZSA-N 304.414 5.403 0 40 DKAB Cc1cccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1 2023122 WJDDAPXQBVTTTQ-UHFFFAOYSA-N 323.480 5.842 0 40 DKAB c1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1 3278236 UPJIBBZTPIAFRL-UHFFFAOYSA-N 317.413 5.542 0 40 DKAB Cc1cc(OC(=O)c2ccc(C(F)(F)F)cc2)ccc1C(C)C 3364903 BJZXZSCNSBIWTG-UHFFFAOYSA-N 322.326 5.356 0 40 DKAB Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(Cl)c1 3428328 NJEUTOKJDFURKT-UHFFFAOYSA-N 321.807 5.568 0 40 DKAB O=C(Nc1ccccc1)N1c2ccccc2S[C@H]1c1ccco1 5665111 DHYIHAGZEUCINU-KRWDZBQOSA-N 322.389 5.123 0 40 DKAB Cc1sc2ncnc(Sc3ccc(Cl)cc3)c2c1C 5697378 VRBSUBKXHUEPOX-UHFFFAOYSA-N 306.843 5.113 0 40 DKAB Cc1cccc2c1N[C@]1(c3ccccc3)CCC[C@@H]3CCCC[C@]231 17111888 NWONNNQBPGVKJU-NMNUPHIUSA-N 317.476 5.928 0 40 DKAB CCCC[C@@H](CC)CNC(=O)CCc1ccc(C(C)C)cc1 40995895 CAYCKGNJHTZHMJ-QGZVFWFLSA-N 303.490 5.075 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C\CCCCC(=O)OCC 108864548 MJLYTDAIYLGSRZ-UYYLHMLXSA-N 306.490 6.139 0 40 DKAB CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1 254627765 DIKQXCVHGTUWMD-UHFFFAOYSA-N 314.841 5.122 0 40 DKAB Cc1ccc(N[P@](C)(=O)Oc2ccc(Cl)cc2)cc1C 3173519 OJFXMBGDTBSHDI-HXUWFJFHSA-N 309.733 5.271 0 40 DKAB CC12SC3(C)SC(C)(S1)SC(C)(S2)S3 4720905 APZGKGHAXUURNO-UHFFFAOYSA-N 300.586 5.121 0 40 DKAB c1ccc(-c2cnc(COc3cccc4ccccc34)o2)cc1 7892209 OPHWFPVQTOXCDQ-UHFFFAOYSA-N 301.345 5.074 0 40 DKAB CC(C)(C)C1CCC2(CC1)CCN(N1CCCCCC1)CC2 19167348 ZSFGLCLBLSTUMN-UHFFFAOYSA-N 306.538 5.096 0 40 DKAB CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(CCc1ccoc1)C(=O)O 31165859 TUMLDZXQVLUMQL-DJABAAGCSA-N 316.441 5.076 0 40 DKAB biogenic,in-vitro CCc1ccccc1NC(=O)N(Cc1sccc1C)C(C)C 58332047 DCKMAFRADIZGDC-UHFFFAOYSA-N 316.470 5.061 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)c(Cl)c1 71760762 PGBHAQJEPRDRBN-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB Cc1cc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2cc1Cl 73639896 PUFKATLPYRPQIM-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CCCCn1c(C)c(CNCC)c2cc(O[C@@H](C)CC)ccc21 223764917 IVPPNWJQWJGDFZ-HNNXBMFYSA-N 316.489 5.037 0 40 DKAB CC[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257346078 QFAZPEDTIVADJB-XGFHXOJWSA-N 304.518 5.416 0 40 DKAB c1ccc2c(CSc3cccc4cccnc34)cccc2c1 3151161 HKIWEBOILFIVFW-UHFFFAOYSA-N 301.414 5.680 0 40 DKAB C[C@H]1CCCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)s1 32968941 QZUPWPLPLIXYPY-LBPRGKRZSA-N 319.857 5.083 0 40 DKAB CCCCN(c1ccccc1)c1ccc(Br)cc1F 95915714 PMQFTIOKYXVXHF-UHFFFAOYSA-N 322.221 5.526 0 40 DKAB CCCC(=O)c1cn(CCCOc2ccccc2)c2ccccc12 107637598 SVABVSJCSIVPQD-UHFFFAOYSA-N 321.420 5.093 0 40 DKAB O=C(CCC1CCCC1)c1ccc(C(F)(F)F)c(Cl)c1 575360438 GZBXVEAJHFPNCU-UHFFFAOYSA-N 304.739 5.512 0 40 DKAB CCCCC[C@@H]1C[C@H](C)[C@@H](CCCC/C=C/C=C(\C)C(=O)O)O1 2061000145 RCBUBXSTGOKHGL-SRQGAJHTSA-N 322.489 5.508 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2Cl)cc1C 2517667 XCLUZWJSUKOTQK-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2ccccc2n1 3211038 YPQUJABWHWLKLQ-UHFFFAOYSA-N 324.383 5.154 0 40 DKAB O=C(Oc1ccc(Cl)c2ccccc12)c1ccccc1Cl 6084820 HHKUDXYRSVTINB-UHFFFAOYSA-N 317.171 5.366 0 40 DKAB Cc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1 13788714 KOBDLHSDVJQLSL-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC[C@H](C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 14629521 PFIIVUUYHXBSEW-NSHDSACASA-N 309.331 5.593 0 40 DKAB FC(F)(F)Sc1ccc(NCc2ccc(Cl)cc2)cc1 35041191 LPIGSUVYPHEULO-UHFFFAOYSA-N 317.763 5.564 0 40 DKAB CCCOc1c(Cl)cc(Cl)cc1CNc1ccccc1 106993872 RNLPCHPYFGPTSL-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB Cc1ccc(NCc2cccc(OCc3cccc(F)c3)c2)cc1 409115031 JSYXUSGZEZXVOW-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1cc(C)c2oc(=O)cc(-c3oc4ccccc4c3C)c2c1 491243 DMHHXSAHNBMTCV-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1 555063 CKTYWXBOEWRBTN-ZDUSSCGKSA-N 319.857 5.076 0 40 DKAB Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1 1400933 DDUWJCZEDNCGNG-UHFFFAOYSA-N 312.825 5.089 0 40 DKAB C1=C[C@@H](c2ccccc2)[C@@H](c2ccccc2)C(c2ccccc2)=C1 1664290 RMDLUIZGEHWDEJ-LADGPHEKSA-N 308.424 6.207 0 40 DKAB CC(C)CC[C@]1(CCNCc2ccco2)CCO[C@H](C(C)C)C1 2112129 OWNGTDCHVSMLEV-PMACEKPBSA-N 321.505 5.017 0 40 DKAB biogenic Cc1cc(F)ccc1NC(=S)Nc1ccc(C(C)C)cc1 6963906 JNLARSSRHCLMPE-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CC(C)c1nc(CN(C)[C@H](C)c2cc3ccccc3o2)cs1 40153358 WZWLZBPYLHSUQZ-CYBMUJFWSA-N 314.454 5.206 0 40 DKAB Clc1cccc(CN(Cc2cccc(Cl)c2)C2CC2)c1 85332551 QIGYOKZNGHOWQY-UHFFFAOYSA-N 306.236 5.158 0 40 DKAB C(/C=C\c1ccc2ccccc2n1)=C/C=C/C=C\c1ccccc1 104180260 VEOJJIMOCNUSEZ-GPFPLQOXSA-N 309.412 6.074 0 40 DKAB CC(=O)Nc1ccccc1SCc1cccc2ccccc12 408526454 BBUSLGVYMOKYKV-UHFFFAOYSA-N 307.418 5.091 0 40 DKAB Cc1cc(C)cc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1 385294 WAKOQOQTCDAEGW-UHFFFAOYSA-N 318.298 5.039 0 40 DKAB CCc1cc2c(cc1[C@@]1(C)OC[C@H](C)O1)C(C)(C)CCC2(C)C 4603277 AFHKRIKNYGXSJZ-QKKBWIMNSA-N 316.485 5.206 0 40 DKAB CCCC[C@@H](CC)CNC(=O)C(c1ccccc1)c1ccccc1 5466939 WAXKOVZKJSMNAZ-GOSISDBHSA-N 323.480 5.151 0 40 DKAB CCCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12 7262293 FORBBPTXCYOKTK-UHFFFAOYSA-N 323.411 5.058 0 40 DKAB O=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 33800365 DFCDXCIXDRKWND-UHFFFAOYSA-N 310.396 5.347 0 40 DKAB Cc1ccc(COc2ccccc2CNc2ccccc2)cc1 106974557 QEEFOSMARQRQKB-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB CCc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o1 113940630 ZFPQGTACCXHXKV-UHFFFAOYSA-N 315.372 5.401 0 40 DKAB CSc1cc(CC(C)(C)C)c2ccc(C(F)(F)F)cc2n1 5383625 DMGSMQWSEDMPIG-UHFFFAOYSA-N 313.388 5.564 0 40 DKAB FC(F)(F)c1cccc(/C=C(\Cl)c2nc3ccccc3o2)c1 7914473 FSCYJKXHRZSCAL-XFXZXTDPSA-N 323.701 5.584 0 40 DKAB CCCCC(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 14257953 HEAQBUDFIPAVNV-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB CCC(C)(C)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 14630253 XWXLEMGHEGOPQU-UHFFFAOYSA-N 323.358 5.768 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 20451500 FKNZFSBPLMCMJE-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB Cc1ccc(C)c(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1 44904592 ZYPYLPMHPGIYLY-QGZVFWFLSA-N 323.480 5.021 0 40 DKAB Cc1cc(C(F)(F)F)c(C)c(Br)c1C(F)(F)F 68591203 CEDPZUBWDRUKFB-UHFFFAOYSA-N 321.058 5.104 0 40 DKAB Brc1cc(-c2ccccc2)nc(-c2ccccc2)c1 95093245 AVESHYKDJMFQGJ-UHFFFAOYSA-N 310.194 5.178 0 40 DKAB Clc1ccc(CN(C2CCCCC2)C2CCCCC2)cc1 408583663 WDCBTKRMOOSFCW-UHFFFAOYSA-N 305.893 5.807 0 40 DKAB CCOc1ccc2ccccc2c1CNc1ccccc1CC 409119011 RAOPHYRXARAWMR-UHFFFAOYSA-N 305.421 5.413 0 40 DKAB Cc1ccc2c(C)c(C(=O)Nc3ccc(C(C)(C)C)cc3)oc2c1 526052151 AGKRMMMPZUUWPY-UHFFFAOYSA-N 321.420 5.599 0 40 DKAB c1ccc2cc(-c3nnc(-c4ccc5ccccc5c4)o3)ccc2c1 1580854 NQDGITXYARLRTF-UHFFFAOYSA-N 322.367 5.710 0 40 DKAB CCOC(=O)CCCCCCC(=O)c1ccc(C(C)(C)C)cc1 2580376 XQVYTCRJUJSXEJ-UHFFFAOYSA-N 318.457 5.071 0 40 DKAB CCc1ccccc1NC(=O)CSc1cccc2ccccc12 6960145 KWSJKZMJSHFNLX-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2Cl)cc1 10337709 HUULJTCKUZNUMX-UHFFFAOYSA-N 315.844 5.209 0 40 DKAB Cc1ccc(Br)cc1Nc1nc2ccccc2s1 37368801 YHKAKWPYEPUKOG-UHFFFAOYSA-N 319.227 5.111 0 40 DKAB CCOC(=O)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 44200759 DGPBHJVFZWUGFU-UHFFFAOYSA-N 319.571 5.084 0 40 DKAB c1ccc2cc(-c3nc4ccc(-n5cccc5)cc4o3)ccc2c1 216741672 XIHHTPOMLSPBMV-UHFFFAOYSA-N 310.356 5.439 0 40 DKAB CCC1(CCC2(CC)SCCCS2)SCCCS1 675031154 XKTVNZHGACFWSH-UHFFFAOYSA-N 322.630 5.719 0 40 DKAB Cc1c(Cl)cccc1N=c1[nH]c(-c2ccc(F)cc2)cs1 2049251925 SIMGUWJQZGPPFB-UHFFFAOYSA-N 318.804 5.077 0 40 DKAB Cc1nc2ccccc2c(Oc2ccccc2)c1-c1ccccc1 1555252 KWLUBKHLCNCFQI-UHFFFAOYSA-N 311.384 6.003 0 40 DKAB Cc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1 3456253 TVAVLTNCEABUOZ-UHFFFAOYSA-N 317.417 5.410 0 40 DKAB CC(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 8049626 DPMGZDHCWYGBNO-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 33503586 MXYATHGRPJZBNA-QQXMDYFESA-N 302.458 5.206 0 40 DKAB endogenous,in-man CC(C)(C)c1ccc(OCc2cccc(Br)c2)cc1 70238187 RSWJDNRFYUDTCG-UHFFFAOYSA-N 319.242 5.326 0 40 DKAB Cc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1C 2665057 CQTGHQYRPAJRBS-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC(C)CCCOC(=O)CC(c1ccccc1)c1ccccc1 3411520 HVJTUJKZBUMRJY-UHFFFAOYSA-N 310.437 5.188 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1 3846386 SAWBTXMXQDTWAR-CDHQVMDDSA-N 310.437 5.457 0 40 DKAB biogenic CC[C@@]1(C)C[C@@](CCN[C@@H](C)c2ccccc2)(C(C)C)CCO1 4073464 TWAQDSARJYWGDY-JBACZVJFSA-N 317.517 5.349 0 40 DKAB CCc1ccc(Cl)c(CC)c1NC(=O)CCc1ccsc1 7214441 QLDNRWOWQUAOKC-UHFFFAOYSA-N 321.873 5.098 0 40 DKAB CCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@H](C)[C@@H]1CC 9553498 MMRIUQBLKOGVAH-FYINFDKHSA-N 322.452 5.011 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2cccc(Cl)c2)cc1C 13930827 TXLMNQJCMOKTAG-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB Cc1cc(Nc2ccccc2C(=O)O)c2cc(C(C)C)ccc2n1 78401614 XAMNQEDQIARYFF-UHFFFAOYSA-N 320.392 5.108 0 40 DKAB Cc1cccc(NC(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)c1 80344039 MCGPCYDPBNHLAD-CVEARBPZSA-N 320.219 5.044 0 40 DKAB CCCOc1ccc(CNc2ccc(C)cc2C)cc1OCC 409115545 JKQUAIDYJNTGOP-UHFFFAOYSA-N 313.441 5.103 0 40 DKAB CC1(C)O[C@H](c2ccc(Cl)cc2Cl)Nc2ccccc21 98189 PJHCXQFLGFJBKL-OAHLLOKOSA-N 308.208 5.369 0 40 DKAB Cc1ccccc1-c1nc(-c2cccs2)c(-c2ccccc2)[nH]1 5818621 IXNOOXJRXWBRIM-UHFFFAOYSA-N 316.429 5.781 0 40 DKAB CCCCC1CCC(C(=O)Nc2cccc3ccc(C)nc23)CC1 15835321 DKMVZBCAPGOAQF-UHFFFAOYSA-N 324.468 5.478 0 40 DKAB CC1=[N+](C)c2ccc3ccccc3c2[C@@]1(C)Cc1ccccc1 38490584 GMBBKRSBTVEQKQ-QFIPXVFZSA-N 300.425 5.089 0 40 DKAB Cc1ccc2ccccc2c1[C@@H](O)c1ccc(-c2ccccc2)cc1 226294140 XLZPRJSUPDLNKD-DEOSSOPVSA-N 324.423 5.897 0 40 DKAB C[C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@H]1[C@@H]2CC[C@@]2(C)CCCC[C@]12C 253617398 KMBHTXYKQWTEHF-XCEZYFHXSA-N 304.518 5.560 0 40 DKAB C[C@H](CC(=O)c1ccc(OCc2ccccc2)cc1)CC(C)(C)C 575357738 NNTVMUCQFDHQDP-QGZVFWFLSA-N 324.464 5.911 0 40 DKAB Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1C 1030143 XNNDLZXHMZPCIM-UHFFFAOYSA-N 315.416 5.074 0 40 DKAB FC(F)(F)c1cccc(-n2cc(-c3cccc(Cl)c3)cn2)c1 1391947 KRWRFNGEICRDRI-UHFFFAOYSA-N 322.717 5.212 0 40 DKAB CC(C)(C)c1ccc(C(=O)CCNc2ccc(Cl)cc2)cc1 4743678 HFQXYIGSOBXEDX-UHFFFAOYSA-N 315.844 5.322 0 40 DKAB c1cncc(Nc2nc(-c3ccc4ccccc4c3)cs2)c1 13208252 NSHLTGANKCUCMM-UHFFFAOYSA-N 303.390 5.102 0 40 DKAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2c(C)cc(C)cc2Cl)C1(C)C 32843316 HZKLFJLUDBSVFC-UKRRQHHQSA-N 305.849 5.134 0 40 DKAB Cc1ccc2oc(/C=C/C(=O)Nc3ccc(Cl)cc3)cc2c1 67339646 JXMVOPGIEIXZFW-VQHVLOKHSA-N 311.768 5.047 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccc3c(c2)CCC3)c1 71326232 BFWBIHGUYWYEEC-UHFFFAOYSA-N 310.466 5.108 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccccc3)C2=C(O)C1 100711759 NGIFDFKPMNDOFV-FQEVSTJZSA-N 318.420 5.558 0 40 DKAB Cc1c(C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 489245 VNWZAPULMXONFL-UHFFFAOYSA-N 318.372 5.638 0 40 DKAB biogenic CCC(CC)=C(c1ccc(F)cc1)c1ccc(OC(C)=O)cc1 1569553 LFVPWWCXDKGUCR-UHFFFAOYSA-N 312.384 5.373 0 40 DKAB CC(C)c1ccc(O[P@](C)(=O)Nc2ccccc2F)cc1 3212737 VZOLJWICXJNSOQ-NRFANRHFSA-N 307.305 5.263 0 40 DKAB Cc1ccc2c(c1C)CC[C@H]1[C@H]2CC=C2C[C@@H](C(=O)O)CC[C@@]21C 3846822 UCINWPUBLZMXTQ-CUBKBFNLSA-N 324.464 5.171 0 40 DKAB C[C@@]12CC3CC(CCNC(=O)C4CCCCC4)(C1)C[C@](C)(C3)C2 14543799 OFERKBFYZYWCHQ-SHYIKFMPSA-N 317.517 5.070 0 40 DKAB CC[C@H](CNC1CCCCC1)Oc1ccccc1[C@H](C)CC 19737930 LZOMMCGEERXUJD-SJLPKXTDSA-N 303.490 5.280 0 40 DKAB CC(C)c1ccccc1OCCNc1cccc(Cl)c1Cl 19737948 BHHCRUVVFDCVNU-UHFFFAOYSA-N 324.251 5.608 0 40 DKAB CC(C)c1ccc(NCc2ccc(Br)cc2)cc1 21508559 BKSJIHMCWOJQMO-UHFFFAOYSA-N 304.231 5.185 0 40 DKAB CCOc1ccc(NC(=O)C2(C)CCCCC2)c2ccccc12 225945901 ITIOPPIQPRFKEF-UHFFFAOYSA-N 311.425 5.147 0 40 DKAB O[C@@H](c1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 226296532 MATHGYJWHCVVIG-IBGZPJMESA-N 308.764 5.321 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@]21C 263595218 DHNOEZIFYVQNAG-NJCPFYPZSA-N 302.502 5.480 0 40 DKAB CC[C@H](NCc1cccc2[nH]ccc12)c1ccc(Cl)s1 523703132 BQGYFYXWWGGFMI-ZDUSSCGKSA-N 304.846 5.124 0 40 DKAB CCCC(=O)Nc1ccc2nc(SCCC(C)C)sc2c1 529813 CJTJKDODLPVWRC-UHFFFAOYSA-N 322.499 5.173 0 40 DKAB C=CO[C@@H](C)n1c2ccc(Cl)cc2c2cc(Cl)ccc21 2449577 NUYMQBDXCKZZAX-JTQLQIEISA-N 306.192 5.780 0 40 DKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@H]2OCC(C)(C)C[C@@H]21 4587557 UHJVDICCROGYMW-FBBABVLZSA-N 314.469 5.688 0 40 DKAB CCCC/C=C/CCCCCCCC/C=C/CCOC(C)=O 5509912 VVJPJXKHBZNADP-QQIRETTESA-N 308.506 6.363 0 40 DKAB CCCOc1cccc(NC[C@H](CC)Oc2ccccc2C)c1 19738361 JGYIZLMDJCYHDH-SFHVURJKSA-N 313.441 5.053 0 40 DKAB Fc1ccc(Nc2nnc(-c3cccs3)c3ccccc23)cc1 91864 DSZOCOFHUBUFNR-UHFFFAOYSA-N 321.380 5.241 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 5913210 JGYXABUYMHKCLM-NTCAYCPXSA-N 321.464 5.759 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1 118916249 GNGCLVAAJKWTTQ-DTMQFJJTSA-N 304.543 5.905 0 40 DKAB Cc1cc(-n2cccc2)cc2nc(-c3ccccc3Cl)oc12 226247086 IOLPTAQMBGGDSF-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB CNc1cc(C)c2oc(-c3ccc(Cl)cc3Cl)nc2c1 226271479 AKPBHFRFPDWACF-UHFFFAOYSA-N 307.180 5.152 0 40 DKAB Cc1ccc(CCC(=O)c2cc(Cl)cc(Cl)c2)c(C)c1 2517514 IERWXHGOCKIXFL-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCCCc1nc2ccccc2n1Cc1ccccc1Cl 5024229 LJGWKGPGIXWXFX-UHFFFAOYSA-N 312.844 5.471 0 40 DKAB CCCCc1ccc(Nc2ncnc3c2oc2ccccc23)cc1 5478324 OFIDJEPMTJVWDD-UHFFFAOYSA-N 317.392 5.462 0 40 DKAB CC(C)CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1 5559229 HTOJMVKCUZMGHA-FMIVXFBMSA-N 323.461 5.892 0 40 DKAB O=C(c1ccccc1)c1oc(-c2ccccc2)cc1-c1ccccc1 16492756 WARDLFLSFXYNRO-UHFFFAOYSA-N 324.379 5.845 0 40 DKAB CCc1c(-c2n[nH]c(=S)n2C2CCCCC2)csc1C 17031640 LIDCEPGFFSSUGA-UHFFFAOYSA-N 307.488 5.045 0 40 DKAB Cc1cc(C)c(Sc2ccccc2-c2ccccc2)c(C)c1 18194773 YDEVJNGGYVJTAA-UHFFFAOYSA-N 304.458 6.430 0 40 DKAB Cc1ccc(C(C)C)c(OCCNc2ccc(Cl)cc2)c1 19738304 RIISXDHIWCCDGA-UHFFFAOYSA-N 303.833 5.263 0 40 DKAB Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1 36621194 ZAEGAVURYYCPTC-QGZVFWFLSA-N 314.816 5.017 0 40 DKAB Cc1cc(Br)c2oc(-c3ccccc3Cl)nc2c1 40542299 GKVOOPWAKSNZIJ-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB COc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 67321791 QDFIZXNYKKEQGS-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc(C)c(C)c2)s1 408833774 UXQJHJAFQLOSSX-UHFFFAOYSA-N 322.433 5.052 0 40 DKAB Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(C)c1 1006427 LHIAKDIAIQTQKL-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB Cc1ccc(O[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1C 3177097 SVAPLGLWRBDRTD-FQEVSTJZSA-N 310.717 5.238 0 40 DKAB CCCC(=O)Oc1ccc(C(C)(C)C)cc1[C@@H](C)c1ccccc1 5523356 XHNMDNGGVMGLOL-INIZCTEOSA-N 324.464 5.841 0 40 DKAB CC[C@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccc(C)cc1 7559129 HWJKCMKFIFTOAF-SFHVURJKSA-N 312.482 5.050 0 40 DKAB c1ccc(-c2c3c(nc4sc5c(c24)CCCC5)CCCC3)cc1 12546945 ABODJXUPKQHNBG-UHFFFAOYSA-N 319.473 5.721 0 40 DKAB CC(C)(C)c1cccc(Oc2ccc(N)cc2C(F)(F)F)c1 14630235 HVIQWEGCVPARIW-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1 78457585 PSGSZQLUKQRZPA-NSHDSACASA-N 322.235 5.047 0 40 DKAB CCNc1cc(C)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 226283016 MQOKYAXVNROEGN-UHFFFAOYSA-N 321.207 5.542 0 40 DKAB CCOc1c(Cl)cc(CNc2cccc(C)c2C)cc1Cl 409112490 GVNUCUBEQPSPMR-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCCC[C@@H](CC)C(=O)c1c(C)cc(Br)cc1C 575362518 SQDKFKIOMAICIP-CYBMUJFWSA-N 311.263 5.465 0 40 DKAB Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@@H](C)c1ccccc1 1196159 KCWLEYXMVGFASS-MGPUTAFESA-N 304.437 5.205 0 40 DKAB biogenic O=C1CC(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1 1758649 HVETWNDFVIZJDH-QHCPKHFHSA-N 310.396 5.354 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1CCC(=O)C1(C)C 5601444 KVSORZUJEYCZRK-WPGCABQBSA-N 302.502 6.411 0 40 DKAB CC[C@H](C)c1ccc(Oc2ccc(Br)cc2N)cc1 14631027 FZHJIPFVVHPMIM-NSHDSACASA-N 320.230 5.337 0 40 DKAB CCCCN(c1ccccc1)c1ccc(Br)c(F)c1 95915941 OUOXXXOQIOHPBZ-UHFFFAOYSA-N 322.221 5.526 0 40 DKAB CC(C)C1=CC[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C1 227064172 DSDBOHXSFSNRFF-UMGGQSCQSA-N 302.458 5.206 0 40 DKAB CC(C)=C1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 245174449 YMYYMYRWMQZHAW-MLWLYFDASA-N 316.529 5.726 0 40 DKAB biogenic Cc1ccccc1NCc1ccccc1OCc1ccc(F)cc1 409110806 AAYTVBPVEDZQDZ-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCCOc1ccc(CNc2ccccc2CC)cc1Cl 409121731 ZQRZVLRKSDOKPY-UHFFFAOYSA-N 303.833 5.303 0 40 DKAB Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1 1392418 NYDCTQAKUDECSW-UHFFFAOYSA-N 315.825 5.596 0 40 DKAB CSc1nc(Oc2ccc(C(C)(C)C)cc2)c2ccccc2n1 1392724 PZLSBQKRIUGUPR-UHFFFAOYSA-N 324.449 5.442 0 40 DKAB Cc1cccc(C)c1NC1c2ccccc2C=Cc2ccccc21 1571337 CYLXMCAHINIUOL-UHFFFAOYSA-N 311.428 5.989 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCCC2 4088439 VWJOLYXMCGAVDM-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB c1ccc(-c2cnc(CSc3ccc4ccccc4n3)o2)cc1 5627268 VRFLTEUACLGFDM-UHFFFAOYSA-N 318.401 5.182 0 40 DKAB CC1=Nc2ccccc2S[C@H](c2c(Cl)cccc2Cl)C1 5757861 WDWFSZMSQVMPRQ-HNNXBMFYSA-N 322.260 6.323 0 40 DKAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 12745109 ZUTDMFDOKVEPBE-SJKOYZFVSA-N 319.807 5.248 0 40 DKAB CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)O 15149677 AHANXAKGNAKFSK-IUQGRGSQSA-N 306.490 6.441 0 40 DKAB CC(C)c1noc([C@@H](C)Nc2ccc(Oc3ccccc3)cc2)n1 26982780 BDJQFJVMWPRXEB-CQSZACIVSA-N 323.396 5.158 0 40 DKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 44846412 FPSXZKVOPFWZLJ-LBPRGKRZSA-N 322.235 5.101 0 40 DKAB CC(C)N1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217262 GKKWKPRFUHMAHU-SFHVURJKSA-N 318.530 5.442 0 40 DKAB CCCCC/C=C/C/C=C/C[C@@H](O)/C=C/C=C\CCCC(=O)O 299888458 KATOYYZUTNAWSA-NUTWQDSCSA-N 320.473 5.188 0 40 DKAB O=C(CCC1CCCC1)c1ccc(Cl)cc1C(F)(F)F 575360581 GPJPOSLZYILODL-UHFFFAOYSA-N 304.739 5.512 0 40 DKAB CCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C 2096133 RUALLZSVBKHKMA-VQIMIIECSA-N 322.452 5.155 0 40 DKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1 4666226 QQBSMNFYRJCFQU-UHFFFAOYSA-N 308.764 5.226 0 40 DKAB CC(C)=C1CC(C)(C)N=C1CCC1=NC(C)(C)CC1=C(C)C 4722916 FFRUIXIVUJHQAN-UHFFFAOYSA-N 300.490 5.686 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 5509863 PLIKDJSRQKVKEF-LBPRGKRZSA-N 321.342 5.471 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 5618106 RLQRAHUXXFRLPK-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)CCCC2 8061069 KUDTZYVDIVBJAC-UHFFFAOYSA-N 307.437 5.250 0 40 DKAB COc1ccc(/C=C/c2cc(C(C)(C)C)nc(C(C)(C)C)c2)cc1 12600069 YUFFWPFWMCPZDG-CMDGGOBGSA-N 323.480 5.856 0 40 DKAB CSc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o1 19199580 XVGYYIKPXQXUBR-UHFFFAOYSA-N 317.797 5.060 0 40 DKAB Cc1c(C)n(-c2ccc(Br)cc2F)c2ccccc12 95915728 MEBXJKQXUWYWRB-UHFFFAOYSA-N 318.189 5.149 0 40 DKAB C(=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1 2077548 OXCVRCQJJBNSHA-UHFFFAOYSA-N 306.408 6.429 0 40 DKAB C(=C/c1ccccc1)\CSc1ncnc2c1oc1ccccc12 2722811 LYXORDOWXZFYNU-RMKNXTFCSA-N 318.401 5.182 0 40 DKAB Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)c(Cl)c1 5890361 IXFIDZBHROJKCF-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cc1cccc(F)c1 6787832 HBVVFFLVSVJGJD-UHFFFAOYSA-N 313.416 5.254 0 40 DKAB CC(C)(C)c1ccc(C(=O)Nc2cccc3c2CCCC3)cc1 6995695 OUQFBQZFSRVRKF-UHFFFAOYSA-N 307.437 5.115 0 40 DKAB c1ccc(-c2nc(COc3cccc4ccccc34)co2)cc1 23518894 VCWZAFUKPXXJBU-UHFFFAOYSA-N 301.345 5.074 0 40 DKAB Cc1cccc(CCC(=O)c2c(Cl)cccc2Cl)c1C 85651993 IAVUKXIPUFOFDT-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1Cl 95916656 GYCKJQNYGLXQGH-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CCC[C@H]2C3c2ccccc2)c(C)c1 100547408 KTYPVYNNNRCPAX-KHQYNDFOSA-N 319.448 5.072 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)cc1C)c1ccccc1C 225755751 YSYFDSULHAOWMQ-QGZVFWFLSA-N 312.482 5.050 0 40 DKAB CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OCC 409120052 UOPQBSFHFNIBNE-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB CC(C)c1ccc([C@H]2CC(=O)c3c(ccc4ccccc34)N2)cc1 982146 MFIQWKQUSPNWAU-HXUWFJFHSA-N 315.416 5.703 0 40 DKAB CC[C@]1(C)C[C@@](CCNCc2ccco2)(CCC(C)C)CCO1 2111527 VHLPQWRVCDNNDT-WOJBJXKFSA-N 321.505 5.161 0 40 DKAB biogenic CC(C)CC[C@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1 4084608 WOFHQFKMPWNEBG-QZTJIDSGSA-N 321.505 5.017 0 40 DKAB biogenic Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1Cl 4667006 XWMUELRNLOTEPE-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB biogenic Cc1c(-c2ccc(Cl)c(Cl)c2)oc2ccccc2c1=O 6549800 MGRBLTXFVZSQLU-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB Cc1cccc(C[C@@H](C)CC(=O)Nc2cccc(Cl)c2C)c1 35142540 YPFSXXRJNZRSIU-CQSZACIVSA-N 315.844 5.164 0 40 DKAB CC(C)(NC(=O)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 58330764 AUGDWSJQNXBMBP-UHFFFAOYSA-N 323.223 5.050 0 40 DKAB CC[C@H](C(=O)c1cccc(F)c1C(F)(F)F)c1ccccc1 575360088 CWSJZJBOCANIQH-LBPRGKRZSA-N 310.290 5.221 0 40 DKAB Nc1c(Cl)cc2oc(-c3ccc(Cl)cc3)nc2c1Cl 570184 SSQROIROTFMBCW-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB Cc1ccccc1[C@H]1CCCN1C(=O)Nc1ccccc1Cl 36619729 SKSRXSSIGNYITI-QGZVFWFLSA-N 314.816 5.017 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 95916106 PUYQNRKHVUIIEM-UHFFFAOYSA-N 323.219 5.402 0 40 DKAB CC(C)c1ccc(CN[C@@H](c2ccccc2)c2cccnc2)cc1 97001081 UENOXPXWMFVIDT-QFIPXVFZSA-N 316.448 5.084 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)c(C)c1 226246713 BTRBYTRTVPDEOJ-UHFFFAOYSA-N 302.377 5.211 0 40 DKAB Cc1cc(-n2cccc2)cc2nc(-c3ccc(Cl)cc3)oc12 226247627 XLXWNTJIJDBGQZ-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB C=CC(=O)N1c2ccc(C)cc2[C@](C)(c2ccccc2)CC1(C)C 2285758 UXZYTKFFXUJDNS-QFIPXVFZSA-N 319.448 5.002 0 40 DKAB Clc1ccc(OCc2nc3ccccc3s2)c(Cl)c1 3106446 QXLLJZFDMKYLQL-UHFFFAOYSA-N 310.205 5.182 0 40 DKAB Cc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(F)cc3)C2)o1 4314873 RMDQUIUVUKHTBO-LJQANCHMSA-N 320.367 5.083 0 40 DKAB CC(C)(C)c1ccc(CCC(=O)NC2CCCCCCC2)cc1 10328642 HIFJQLVNYFAZFB-UHFFFAOYSA-N 315.501 5.146 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)c(C)c1 13788894 CWXKVSDIXWGAQV-UHFFFAOYSA-N 318.873 5.383 0 40 DKAB Cc1nc(Nc2ccc(C)c(Cl)c2)c2c(C)c(C)sc2n1 28162280 XWMORSBQPFCWDO-UHFFFAOYSA-N 317.845 5.322 0 40 DKAB CCOC(=O)[C@@H](c1ccccc1/N=C\c1ccccc1)C(C)(C)C 38337806 DXOPNJZYJUSZAC-MLPWYGTASA-N 323.436 5.130 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1F 95916672 BXLVOERBVFEURH-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl 106979621 IJEMMAPDNRFPST-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB C[Si](C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1 195773157 XBVBRMHPEZLFBH-UHFFFAOYSA-N 316.520 5.898 0 40 DKAB Cc1cccc(NC(=O)C2[C@H]3CCC=CCCC=CCC[C@H]23)c1C 252633104 VZJYFAZDSQEGOH-CHEUHSMRSA-N 323.480 5.571 0 40 DKAB Cc1c2c(nc3ccccc13)-c1nc3ccccc3c(C)c1CC2 2140979 RWOUETIZGZHNKY-UHFFFAOYSA-N 310.400 5.165 0 40 DKAB Cc1cc(C)c2c(c1)c1nc(C)sc1n2Cc1ccccc1 2358849 SFOCTLDHOYBVJW-UHFFFAOYSA-N 306.434 5.225 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C)c1 2748678 XATFLSDUFRFRFT-UKTHLTGXSA-N 307.437 5.253 0 40 DKAB c1ccc([C@@H]2O[C@H]3CCCCCC[C@]3(c3ccccc3)S2)cc1 4350134 CKXGEQBJOABMMY-PWRODBHTSA-N 324.489 6.067 0 40 DKAB CC[C@H]1c2cc(C)c(C)cc2N[C@@H](Nc2ccc(C)c(C)c2)[C@@H]1C 5569124 BLZFHISQGHOJDJ-SFGWALBWSA-N 322.496 5.914 0 40 DKAB CCCCCc1oc(CCCCCCCCC(=O)O)c(C)c1C 15120893 GGNZKBPHAMNUOU-UHFFFAOYSA-N 322.489 5.987 0 40 DKAB biogenic,in-vitro CCCCc1ccc(NC(=S)N(CCCC)CCCC)cc1 17055528 YVFWUMCEFPOXLP-UHFFFAOYSA-N 320.546 5.628 0 40 DKAB Clc1ccc(Oc2ccc(Cl)c(Br)c2)cc1 26508288 GYDRXGZXWNUNIS-UHFFFAOYSA-N 317.997 5.548 0 40 DKAB C[C@@H]1CCC[C@@H](C)N1Cc1ccc2oc(-c3ccccc3)nc2c1 216789134 IOMMUDRVBGGJGC-HZPDHXFCSA-N 320.436 5.258 0 40 DKAB Cc1ccc(C)c(-c2nc(Nc3ccccc3C)sc2C)c1 409048194 REKYPQFTHWXFHA-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB COc1ccc(C(F)(F)F)cc1C(=O)C[C@H](C)CC(C)(C)C 575360070 CITHSUMQENBFEJ-NSHDSACASA-N 316.363 5.359 0 40 DKAB Cc1nc(SCc2ccc(F)cc2)c2c(C)c(C)sc2n1 414759 URLVMMRYRAXCGK-UHFFFAOYSA-N 318.442 5.048 0 40 DKAB O[C@H](c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 1664103 FJKIJVMPYKEZSG-HXUWFJFHSA-N 308.808 5.206 0 40 DKAB CCCc1nc(-c2ccccc2)cn2c1c(C)c1ccccc12 2267811 FTZAHAWFBGPRAR-UHFFFAOYSA-N 300.405 5.415 0 40 DKAB CCc1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)sc1C 3450671 YNIWBGMKXORJKP-UHFFFAOYSA-N 301.455 5.169 0 40 DKAB CC(=O)c1cccc(Nc2nc(-c3ccc(C)cc3C)cs2)c1 5587724 LSTLXBFBVWUDBN-UHFFFAOYSA-N 322.433 5.373 0 40 DKAB CC[C@@H](CNC1CCCCC1)Oc1ccccc1[C@@H](C)CC 19737927 LZOMMCGEERXUJD-WMZOPIPTSA-N 303.490 5.280 0 40 DKAB CC(C)(C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 64553837 ANJUEZKMJKNUNQ-UHFFFAOYSA-N 303.789 5.117 0 40 DKAB CC[C@@]1(C)C[C@](CCN[C@H](C)c2ccccc2)(C(C)C)CCO1 102813258 TWAQDSARJYWGDY-HLAWJBBLSA-N 317.517 5.349 0 40 DKAB Clc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCC2 225810774 ZNDBXQNQLMVVPZ-UHFFFAOYSA-N 309.796 5.559 0 40 DKAB Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1 303292 MHXGKAPEFLBBDT-UHFFFAOYSA-N 313.198 5.049 0 40 DKAB CCc1cccc(C)c1NC(=O)c1cc(SC)ccc1Cl 3430667 ZHHPXSBBOGUCFR-UHFFFAOYSA-N 319.857 5.185 0 40 DKAB c1ccc([C@@H]2O[C@@H]3CCCCCC[C@]3(c3ccccc3)S2)cc1 4350129 CKXGEQBJOABMMY-NJDAHSKKSA-N 324.489 6.067 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1oc2ccc(Cl)cc2c1C 6539933 YDSADSPWPCHFKM-UHFFFAOYSA-N 317.747 5.094 0 40 DKAB O=C(Nc1ccccc1F)c1ccccc1Sc1ccccc1 20530139 MKXPLZMPZNJQRY-UHFFFAOYSA-N 323.392 5.229 0 40 DKAB Cc1cc(F)ccc1NC(=S)Nc1cccc(C(C)C)c1 71760751 UHQVKMJYCSFCRO-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB O=C(c1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 226296548 IBLOWUAHPJUBIT-UHFFFAOYSA-N 306.748 5.470 0 40 DKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1ccccc1Cl 1504250527 ZGNKGKROKDKCTM-UHFFFAOYSA-N 308.633 5.429 0 40 DKAB Cc1cccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)c1 5619564 RTLDUNABFDRCHQ-LTGZKZEYSA-N 313.400 5.174 0 40 DKAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 6510581 BURNKDHPBVJISD-UHFFFAOYSA-N 321.807 5.183 0 40 DKAB Clc1ccc(Cl)c(-c2ccc(CNCc3ccco3)o2)c1 7524561 JYPBYJCATNLVID-UHFFFAOYSA-N 322.191 5.136 0 40 DKAB CCCCNc1ccc(/C=C\c2ccnc3ccccc23)cc1 17161622 JDUMWEWAAWFYTD-FLIBITNWSA-N 302.421 5.617 0 40 DKAB CCCc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 100003684 CJEBPJFYRIZZDW-GRGXKFILSA-N 320.520 7.380 0 40 DKAB C[C@H]1CC2=Nc3ccccc3N[C@H](c3ccccc3)C2=C(O)C1 102602452 NBBRVUQORDMCFK-RNODOKPDSA-N 304.393 5.168 0 40 DKAB CCc1ccccc1NCc1ccc(OCc2ccccc2)cc1 381618053 POJWCSVRAOAZFD-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB Cc1ccc(Nc2c(-c3ccsc3)nc3ccc(C)cn23)cc1 427511 SSSXFVZDXJIKSG-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB Cc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)o1 3848488 CFXYODWEJPFMJR-UHFFFAOYSA-N 324.423 5.971 0 40 DKAB biogenic COc1cc(-c2cccs2)c(OC)cc1-c1cccs1 4018947 SSKMRBZDWXEPQF-UHFFFAOYSA-N 302.420 5.161 0 40 DKAB O=Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1Cl 53994399 LNYIZYVZNMSNTK-UHFFFAOYSA-N 301.556 5.252 0 40 DKAB Fc1ccc(SCc2ccc(Br)cc2)cc1F 70137814 HGMGFNJDURWZIZ-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CC(C)[C@H](C(=O)NC1CCCCCCC1)c1ccc(Cl)cc1 3372357 WWRHYVLSEQKAMC-SFHVURJKSA-N 321.892 5.309 0 40 DKAB O=C(c1cn(Cc2ccccc2)c2ccccc12)C1CCCCC1 3655935 LLLOFGDAOURYIJ-UHFFFAOYSA-N 317.432 5.453 0 40 DKAB Oc1cccc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)nc12 6086700 UKICBIWCXBWZGT-UXBLZVDNSA-N 315.294 5.130 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccccc1Cl 6138840 RDQSWKRGYCZMHI-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB Cc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(C)cc3C)S2)c(C)c1 12561042 OALSUKRXLRETTK-OYRHEFFESA-N 324.489 5.799 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@@H](c2ccc(F)cc2)C1 14607104 UDURVSPCORVRHJ-GOSISDBHSA-N 319.383 5.083 0 40 DKAB 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 34172950 SGEUQNHSMHUUKU-PXQJOHHUSA-N 314.469 5.047 0 40 DKAB biogenic Fc1ccc([C@@H](Nc2nc3ccccc3o2)c2cccs2)cc1 58368536 QFLVFPANLHFYCU-QGZVFWFLSA-N 324.380 5.230 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(F)c(C)c3)c(C)s2)nc1 67322026 RJRNNQJOVPPPMA-UHFFFAOYSA-N 313.401 5.013 0 40 DKAB Clc1ccc(Cl)c2[nH]c(-c3cccc4ccccc34)nc12 73634639 JWQXJDMORGDMLQ-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc2c(c1)CCCC2 223134487 GZFNICUCEHSFEV-NRFANRHFSA-N 321.464 5.063 0 40 DKAB Cc1ccccc1NCc1ccccc1OCc1cccc(F)c1 409113260 HFYYRNRTOWJFTA-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB O=C(c1cccc(OCc2cccc(F)c2)c1)C1CCCCC1 575357306 FSUYTEYEHPAKMD-UHFFFAOYSA-N 312.384 5.168 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2)c(C)c1 128674 FCSZDVOCOYYOQH-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB COc1c(Cl)cc(CNc2ccc(Cl)cc2)cc1Cl 6735445 XBDYWHSLCATZLB-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB Cc1cc(Br)ccc1C(=O)c1ccc(C(C)C)cc1 36829506 HEPOMIVNHYYXAC-UHFFFAOYSA-N 317.226 5.112 0 40 DKAB FC(F)(F)c1ccc(-c2ccc(Br)s2)cc1 82048825 RBPSGQNWORRZMH-UHFFFAOYSA-N 307.134 5.196 0 40 DKAB CCC(CC)C(=O)c1ccc(Br)c(C(F)(F)F)c1 168661654 BLHFVUCLRLWDMZ-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB CCCOc1ccc(CNc2cc(C)ccc2C)cc1Cl 409116256 INYBTKLTRDBBKI-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB Cc1ccc2c(-c3ccccc3)cc(-c3ccccc3O)nc2c1 1531862485 WYNDTMLJEDNYBL-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB Cc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 54799 AYNPQXYRFPLDOF-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB O=C1Nc2ccccc2/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 574871 DTKBWHNOYPCFOA-WJDWOHSUSA-N 321.763 5.093 0 40 DKAB Clc1ccc2oc(SCc3ccccc3Cl)nc2c1 1387288 AEQJVUMUWJQLAH-UHFFFAOYSA-N 310.205 5.427 0 40 DKAB O[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 1392603 YZWIKXHPIWMMIG-UNMCSNQZSA-N 300.401 5.117 0 40 DKAB in-vitro CC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccc(C)cc1 7559118 OFPZSRPPEDMZQV-GOSISDBHSA-N 312.482 5.050 0 40 DKAB C[C@H](NCc1ccc(OCc2cccs2)cc1)c1ccccc1 8534263 CUZNKDMHRLOKBB-INIZCTEOSA-N 323.461 5.178 0 40 DKAB CC(=O)c1ccc([C@H]2CCC[C@H]2c2ccc(C(C)=O)cc2)cc1 17005664 IDNMKLUQPYDQOL-OYRHEFFESA-N 306.405 5.143 0 40 DKAB Cc1ccccc1/C=C(/CCC(=O)O)c1nc2ccccc2s1 33775882 LFCZWDANJGULBY-QINSGFPZSA-N 323.417 5.010 0 40 DKAB Cc1ccc(-c2nc(Nc3ccccc3)nc3ccccc23)cc1 97165883 MRZKCHPMLWUYBR-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB O=C(Sc1nc2cc(Cl)ccc2o1)c1ccc(Cl)cc1 1390812 DVXOWFGUMAUISF-UHFFFAOYSA-N 324.188 5.067 0 40 DKAB Brc1c(OCc2ccccc2)ccc2ccccc12 1638567 VFQRFYFSXMDHMW-UHFFFAOYSA-N 313.194 5.181 0 40 DKAB in-vitro CCCCN(CCCC)c1ccc2c(c1)[C@H](O)c1ccccc1-2 2042775 HTZFBMIAQOLIMU-OAQYLSRUSA-N 309.453 5.155 0 40 DKAB Cc1ccc(C)c(/C=C/c2nc3c(ccc4ccccc43)s2)c1 6425880 WJIVFOMHNHVNGZ-ZRDIBKRKSA-N 315.441 6.237 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)OC1CCCCCCC1 16385489 TYPOZGKKGCHAFN-UHFFFAOYSA-N 316.228 5.655 0 40 DKAB [N-]=[N+]=Nc1ccccc1C(=O)Oc1c(Cl)cccc1Cl 33374079 SUILBKUZHJRXDR-UHFFFAOYSA-N 308.124 5.154 0 40 DKAB Cc1ccc(-c2nc(Nc3ccccc3Cl)sc2C)cc1 67321981 ZGYHHJKOGRMFCD-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB O=C(c1ccc(Cl)c(F)c1)c1cc(Cl)ccc1Cl 95916276 HTJBPXNDAQVGLP-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCc1cc(=O)oc2cc(C)c3c(-c4ccccc4)c(C)oc3c12 489345 WZEVWAJVLJBEDL-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB biogenic CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[C@@H](C)c1ccccc1 3845777 IYJGFAJKVHCJFH-QFHJOOASSA-N 302.458 5.184 0 40 DKAB CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@]12C 3849979 CIBOOPKLBBFHSW-MZNAPKCPSA-N 316.485 5.127 0 40 DKAB C[C@H](CCc1ccccc1)NCc1ccc(Cl)cc1Cl 4688989 OTNJFCYELHWUEZ-CYBMUJFWSA-N 308.252 5.104 0 40 DKAB CCOc1ccc(/C=C/c2ccnc3ccccc23)cc1OCC 8615947 ZWRCEPPNYROZCA-PKNBQFBNSA-N 319.404 5.203 0 40 DKAB Cc1ccc2c(c1)C(=O)C[C@@H](c1ccc(Cl)cc1Cl)O2 11867924 WCCRNJHKHQRPJT-INIZCTEOSA-N 307.176 5.008 0 40 DKAB biogenic CC(C)(C)CC(C)(C)NC(=O)Nc1ccc(C(C)(C)C)cc1 59484716 TVHZWMVYULLSLR-UHFFFAOYSA-N 304.478 5.320 0 40 DKAB Cc1ccc(C)c(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1 224580265 YKIUVVOXIRBNKT-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB CCOc1ccc(Cl)cc1CNc1cccc(Cl)c1C 409112515 DEAWUBFGRUKUHN-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB c1ccc(Cn2cc(CNc3ccccc3)c3ccccc32)cc1 1414787 AHAJQRGCYHRIEI-UHFFFAOYSA-N 312.416 5.302 0 40 DKAB CCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 1599487 JQYXDTHRKVOFRE-UHFFFAOYSA-N 324.420 5.050 0 40 DKAB CCC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 5959871 ZIILECFVKGGPGE-AWEZNQCLSA-N 305.780 5.002 0 40 DKAB c1csc(-c2noc(CSc3ccc4ccccc4c3)n2)c1 7090351 AVGJYBCYRRXXGJ-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC(C)(C)c1ccc(Nc2nc3ccccc3nc2Cl)cc1 28539882 FULNGOIEOQTIOM-UHFFFAOYSA-N 311.816 5.324 0 40 DKAB Fc1ccc(OCc2ccccc2C(F)(F)F)c(Cl)c1 36719674 RNTUAGPDJUJEOJ-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB Nc1ccc2nc(-c3cc(Cl)c(Cl)c(Cl)c3)oc2c1 45919875 CDCZWRLAXZCTAA-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB COc1ccccc1-c1nc(CSc2cccs2)cs1 75610075 LLMNQCANBWJFNV-UHFFFAOYSA-N 319.476 5.173 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](O)CC[C@]21C 245238950 CUMSYFYSEMGAHO-ZMWUJFKZSA-N 312.497 5.165 0 40 DKAB COc1ccc2c(c1)[C@H]1O[C@@H](c3ccccc3)CC[C@@H]1C(C)(C)O2 257329348 XJMMAZRQDVZADP-NLWGTHIKSA-N 324.420 5.075 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(-c2ccc(CCC)cc2)cc1 575358913 JXGLXJGLSYPQLS-IBGZPJMESA-N 322.492 6.705 0 40 DKAB O=C(Oc1cccc2ccccc12)c1ccc(-c2ccccc2)cc1 3107261 SHFGJAOGJZWGAK-UHFFFAOYSA-N 324.379 5.726 0 40 DKAB Cc1sc(-c2ccccc2)nc1-c1ccc(C(C)(C)C)cc1 3446290 MWQBUELPPWNMTQ-UHFFFAOYSA-N 307.462 6.083 0 40 DKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 5383819 HAZIKKSIOHEJKQ-AWNIVKPZSA-N 313.828 5.289 0 40 DKAB CC(C)(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1O 7778788 ASLXWQKXHGSMTB-UHFFFAOYSA-N 311.812 5.558 0 40 DKAB Cc1cc2ncn(Cc3c(Cl)cccc3Cl)c2cc1C 31903300 OIDYOADUFFFOGL-UHFFFAOYSA-N 305.208 5.008 0 40 DKAB Clc1ccc2nc(-c3ccccc3Br)sc2c1 73638942 HOTHRQQLLSVMQN-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CN(O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 200970084 YBWRFMYMDBDCLH-SJCJKPOMSA-N 322.235 5.281 0 40 DKAB Cc1cc(-n2cccc2)cc2nc(-c3cccc(Cl)c3)oc12 226247138 PPJUJKIOLSHSLA-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1-c1ccccc1 489298 CZELABGDACOIFH-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic O=C(c1ccccc1)c1ccccc1Cc1cccc2ccccc12 1654311 GGBJIJINAGDBMW-UHFFFAOYSA-N 322.407 5.662 0 40 DKAB CCc1ccc([C@@]2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1 2285744 JQHXODSVEVNYNW-JOCHJYFZSA-N 321.464 5.090 0 40 DKAB CCCCCCc1ccc(NC(=O)NC2CCCCC2)cc1 5418522 JMNUIXYTYDXDFM-UHFFFAOYSA-N 302.462 5.264 0 40 DKAB CC[C@@H](C)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)CC 6440051 ZXWVYMCDDIUYPA-QZTJIDSGSA-N 323.480 5.244 0 40 DKAB Cc1cccc(C)c1NC(=S)Nc1ccccc1C(F)(F)F 13788834 RUPMYQWLIVKKNQ-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB Cc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 30823311 GTEAIPDTRNDXIL-UHFFFAOYSA-N 305.164 5.019 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1 271684 VWLAONJXYNXMOL-UHFFFAOYSA-N 302.349 5.140 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl 514204 MPWMWIPVEBNFRU-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB O[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 1392606 YZWIKXHPIWMMIG-IFMALSPDSA-N 300.401 5.117 0 40 DKAB in-vitro CCc1cc2c(=S)c(-c3ccccc3)c(C)oc2cc1OC 4070524 FRYYVUHSJVKRBG-UHFFFAOYSA-N 310.418 5.709 0 40 DKAB CCCCN(CCCC)[C@H](C(=O)c1ccccc1)c1ccccc1 5973458 WDLRYIZBHYATJE-NRFANRHFSA-N 323.480 5.513 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 6510578 ISZOLTNDVIBRQR-HILYYZTDSA-N 311.469 5.355 0 40 DKAB CCCC/C=C/CCCCCCCC/C=C\CCOC(C)=O 14616245 VVJPJXKHBZNADP-NGLZPYLXSA-N 308.506 6.363 0 40 DKAB CC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1 20536557 BOYGYIDXRLEWDU-KRWDZBQOSA-N 316.832 5.230 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12 33986068 PBXJGQQGODZSQR-WQBJWTDHSA-N 304.474 5.120 0 40 DKAB CC(C)CN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 72214281 HHTQOCYKMJYBOR-FQEVSTJZSA-N 323.484 5.033 0 40 DKAB Clc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 73639165 DMKVHOJOISRAKL-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC(F)(F)[C@]2(C)CCC[C@H]12 257345777 IRLNUQVVZYXTCD-ZPUCZNJJSA-N 310.428 5.234 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(Br)c(Cl)c1 575362313 UGXUGMXIBRMPMG-JTQLQIEISA-N 317.654 5.502 0 40 DKAB COc1ccc([C@@H]2C=C(C)c3c(ccc4ccccc34)N2)cc1 1086372 QNYVLSAZNWRFOY-FQEVSTJZSA-N 301.389 5.419 0 40 DKAB Cc1ccc(-c2cnc(NCc3ccc(C(C)C)cc3)n2C)cc1 4678510 QPQJOLKOTGSHLO-UHFFFAOYSA-N 319.452 5.131 0 40 DKAB CCCCOP(=O)(NC1CCCCCCC1)OCCCC 5420419 YKOPGRWHUHXAMV-UHFFFAOYSA-N 319.426 5.430 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C(C)C)cc1)c1ccccc1 13931524 YBLRXEHUPXFHHM-GOSISDBHSA-N 312.482 5.248 0 40 DKAB CCOc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 19737662 DRPNVIZDGIYAOP-UHFFFAOYSA-N 303.405 5.364 0 40 DKAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 245240590 QJHPWKSKVITBLP-GCBPXECTSA-N 302.502 5.624 0 40 DKAB Cc1ccc(COc2cccc(CNc3cccc(C)c3)c2)cc1 409113561 HEIJPSWHDUYYFW-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1cc(C(=O)Nc2ccccc2F)sc1-c1ccccc1 585152202 ADYONCCGEOYCSP-UHFFFAOYSA-N 311.381 5.115 0 40 DKAB O=C1CCCC[C@H]1[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 386592 OIDUARCVRKPECP-MJGOQNOKSA-N 313.828 5.253 0 40 DKAB Cc1ccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)cc1C 570164 LYOJXAQSGQQBQD-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB Fc1ccc(Sc2snnc2-c2ccc(Cl)cc2)cc1 1385696 GUVHRUJUNBCSNO-UHFFFAOYSA-N 322.817 5.149 0 40 DKAB Cc1c([C@H]2CCSc3ccccc3N2)sc2ccccc12 1635381 JDYSYXHOCWYBBL-OAHLLOKOSA-N 311.475 5.859 0 40 DKAB O=Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1 1718206 KYOUCLAZMLDXHI-UHFFFAOYSA-N 323.395 5.828 0 40 DKAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)C1CCCC1 2344163 IOTLTHRLOFBHOY-LJQANCHMSA-N 307.437 5.216 0 40 DKAB CCCCn1c(NCc2ccc(C(C)C)cc2)nc2ccccc21 20807552 RXTBTCZUEXKAJH-UHFFFAOYSA-N 321.468 5.572 0 40 DKAB PCCC(c1ccccc1)(c1ccccc1)c1ccccc1 71606563 RDSBMNGRDCPEGM-UHFFFAOYSA-N 304.373 5.286 0 40 DKAB CC(C)c1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1 489960 QCFUMSPCFFZDMR-UHFFFAOYSA-N 304.345 5.330 0 40 DKAB biogenic O=C(Oc1ccc2oc3ccccc3c2c1)c1ccc(Cl)cc1 3286157 AVFRPEIUGDWVLC-UHFFFAOYSA-N 322.747 5.459 0 40 DKAB Cc1cc(C)c([C@H](O)[C@@H](C)Sc2ccc(Cl)cc2)cc1C 6561483 UOONKWQQNFVHCU-RDTXWAMCSA-N 320.885 5.479 0 40 DKAB Clc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 11919534 DZCDERJEEHCRHG-UHFFFAOYSA-N 306.752 5.210 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2F)c(Cl)c1 15606418 OWYFGZDXHDSZRE-UHFFFAOYSA-N 312.171 5.002 0 40 DKAB COc1ccc(N(c2ccc(OC)cc2)c2cccs2)cc1 16216873 NIYQXPVUBYJREJ-UHFFFAOYSA-N 311.406 5.235 0 40 DKAB Cc1ccc(OC(=O)Nc2ccccc2)c(C(C)(C)C(C)C)c1 36358294 VJZBANOIBMNAHH-UHFFFAOYSA-N 311.425 5.540 0 40 DKAB CCCCN(CCCC)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100729359 LKTJGVWHXYHFIU-NSHGMRRFSA-N 309.538 5.120 0 40 DKAB C[C@H](CC(=O)c1cc(F)cc(C(F)(F)F)c1)CC(C)(C)C 575360893 KUJQEMUASPBRSF-SNVBAGLBSA-N 304.327 5.490 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1ccccc1 564494 XPCNNVRNPNBAEY-HNNXBMFYSA-N 313.466 5.238 0 40 DKAB Brc1ccc(/C=C2/Cc3cccc4cccc2c34)cc1 3184452 NILMCVSXFBFZCC-WJDWOHSUSA-N 321.217 5.699 0 40 DKAB CCCC[C@H](CC)COP(O)OC[C@@H](CC)CCCC 4403939 HDIBKVVPMJKRGL-HOTGVXAUSA-N 306.427 5.672 0 40 DKAB CCCCC/C(=C/c1ccccc1)[C@H]1OCC(C)(C)[C@H](C)O1 5523648 HHFFTBMMWCOEOA-LQSQMINFSA-N 302.458 5.438 0 40 DKAB Clc1ccc(-c2ccnc(-c3ccccc3)n2)cc1Cl 8702063 BSUFBFNFXUHYMS-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CCCCOc1ccc(OC(=O)C2CCC(CCC)CC2)cc1 32206006 OBOYCOSBIKGKKI-UHFFFAOYSA-N 318.457 5.377 0 40 DKAB Cc1ccc(-c2nc(Cc3ccccc3)c3cc(C)ccc3n2)cc1 57291931 NENYXXOBHJSIPI-UHFFFAOYSA-N 324.427 5.504 0 40 DKAB Clc1ccccc1-c1nc2ccccc2n1-c1ccccc1 82048484 WKYCCVCIEXDYLL-UHFFFAOYSA-N 304.780 5.346 0 40 DKAB CN(C)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2048467 HKGTVXFZIVFFNE-QFIPXVFZSA-N 301.433 5.121 0 40 DKAB C(CCCCN1CCCCCC1)CCCN1CCCCCC1 5180646 GRZPBYVNZFWWOP-UHFFFAOYSA-N 308.554 5.079 0 40 DKAB CC1=CC[C@H](C(=O)OCc2ccc(Oc3ccccc3)cc2)CC1 5416315 IMYYKYWOIMKKQR-SFHVURJKSA-N 322.404 5.269 0 40 DKAB CCCC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 6386413 CQPIYWLJRULDIU-UHFFFAOYSA-N 311.812 5.326 0 40 DKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1sccc1C 6784665 UPNOFBDAKPQORC-UHFFFAOYSA-N 307.846 5.087 0 40 DKAB C[C@@H](NCc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2 8534875 DWDWKVIYZWCBAN-SALMBKGGSA-N 303.877 5.035 0 40 DKAB Cc1ccc(C)c(C(=O)Nc2ccccc2Oc2ccccc2)c1 15963727 UQXNOQSFKNRKJF-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Cn1c(=S)c(-c2ccc3ccccc3n2)cc2ccccc21 18192816 SFXVMVZMVPSIQS-UHFFFAOYSA-N 302.402 5.123 0 40 DKAB Clc1cccnc1SCc1csc(-c2cccs2)n1 48424854 MTANVNKIUPGVRV-UHFFFAOYSA-N 324.883 5.212 0 40 DKAB Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)c(C)c1 226239889 TWIVXIGSUJHDEH-UHFFFAOYSA-N 311.812 5.829 0 40 DKAB CC(C)C[C@@H](N)C1(c2cc(Cl)cc(C(F)(F)F)c2)CCC1 1772714975 VOAYINOSQGONBO-CQSZACIVSA-N 319.798 5.154 0 40 DKAB C[C@H](CN1CCCCCCC1)C(c1ccccc1)c1ccccc1 1593325 MPWOHZULKLILMK-HXUWFJFHSA-N 321.508 5.721 0 40 DKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)c[nH]c2=S)cc1 3434737 PTXXVSCTMMAVET-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB Cc1ccc(-c2nc3c(nc2-c2ccccc2)CCCC3)cc1C 6651916 BAUVETPIRLQRQP-UHFFFAOYSA-N 314.432 5.306 0 40 DKAB CCc1cc2c(SCc3cc(C)cc(C)c3)ncnc2s1 7781240 RCQFZHBXAFBTSB-UHFFFAOYSA-N 314.479 5.163 0 40 DKAB CC1(C)N=C(SCc2ccc(Cl)cc2)c2ccccc2N1 8023570 WHGXDXCDMIYVTA-UHFFFAOYSA-N 316.857 5.182 0 40 DKAB CCCCC/C=C/C/C=C\C[C@@H](O)/C=C/C=C\CCCC(=O)O 299888457 KATOYYZUTNAWSA-GLIVHZNGSA-N 320.473 5.188 0 40 DKAB Cc1c(C(=O)C[C@H](C)CC(C)(C)C)cccc1C(F)(F)F 575361140 RKXKGSMLNYZYMR-NSHDSACASA-N 300.364 5.659 0 40 DKAB O=C(Cc1cccs1)c1cc(Cl)cc(Cl)c1Cl 575361491 KFWAGULNJKENTR-UHFFFAOYSA-N 305.613 5.134 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)c(Cl)c1 568619 PTVLNWJOBRNZOM-LBPRGKRZSA-N 301.817 5.414 0 40 DKAB O=C(Nc1ccccc1Cl)Oc1ccc(-c2ccccc2)cc1 1738918 BASVGCRCPXCEPD-UHFFFAOYSA-N 323.779 5.618 0 40 DKAB CCc1ccc(C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1 2065804 AOYAUXVYLTZQJP-UHFFFAOYSA-N 316.400 5.444 0 40 DKAB CCc1ccc(C)c2c(Sc3ccc(C)cc3)cc(C)c-2c1 2139397 VQGRPQHRDZFETR-UHFFFAOYSA-N 306.474 6.430 0 40 DKAB biogenic O=C(Nc1cccc2ccccc12)O[C@@H]1CCCc2ccccc21 4072313 ZWILIRVZCTXQMG-HXUWFJFHSA-N 317.388 5.466 0 40 DKAB CC[C@]1(C)C[C@@](CCN[C@@H](C)c2ccccc2)(C(C)C)CCO1 4073462 TWAQDSARJYWGDY-TYPHKJRUSA-N 317.517 5.349 0 40 DKAB biogenic CC[C@H](C)c1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 5674151 JLGRXUXBBVMUBN-ZDUSSCGKSA-N 301.817 5.414 0 40 DKAB C[C@@H](NCc1ccc(-c2cccc(Cl)c2)o1)c1ccccc1 7524814 JFQCCEHEJLUUFD-CQSZACIVSA-N 311.812 5.451 0 40 DKAB Clc1ccc2ccccc2c1/C=C/c1nc2ccccc2[nH]1 8628097 KEXUMMAICLUDNL-ZRDIBKRKSA-N 304.780 5.540 0 40 DKAB COc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 67321897 TXXGNFSJRKFWOY-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB CC[C@@H](C)Nc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72213549 JFGUDXOVPXAJJQ-XLIONFOSSA-N 323.484 5.019 0 40 DKAB Cc1ccc2oc(-c3ccc(Br)cc3Cl)nc2c1 73638102 JTYSKMQUEWNWJF-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB 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 104200836 QSAPPJOAPWZMLU-QZZIVQMASA-N 322.448 5.017 0 40 DKAB O=C(c1ccc(F)c(F)c1)N(C1CCCCC1)C1CCCCC1 74636 PZICTBORLSSQPJ-UHFFFAOYSA-N 321.411 5.072 0 40 DKAB CCc1ccccc1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 1006463 ALQBIVCVIVBKSZ-MRXNPFEDSA-N 309.453 5.190 0 40 DKAB Cc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1 3887837 KBFBPBHJDSRNLG-UHFFFAOYSA-N 310.152 5.027 0 40 DKAB Cc1cc(C)c(NC(=O)c2cc3c(s2)CCCCC3)c(C)c1 6151990 BDNHYJOWZRFXQW-UHFFFAOYSA-N 313.466 5.195 0 40 DKAB CSc1ccc2nc(Nc3cc(C)cc(C)c3)sc2c1 7447853 UGNWFTWYOLAPAL-UHFFFAOYSA-N 300.452 5.379 0 40 DKAB C(=C1\CC(c2ccccc2)(c2ccccc2)N=N1)\c1ccccc1 16952780 OOCXKMPREUWYGX-LTGZKZEYSA-N 310.400 5.827 0 40 DKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(C)C)cc1 19162750 AXNZKQDVUAABGB-HNNXBMFYSA-N 313.466 5.238 0 40 DKAB Cc1ccc(C(=O)Nc2cc(C)c(O)c(Cl)c2C(C)C)cc1 26787219 DFEWKQLPUZYLHR-UHFFFAOYSA-N 317.816 5.038 0 40 DKAB Cc1ccc(C(C(=O)Nc2ccccc2)c2ccc(C)cc2)cc1 38337701 WRODHLZKZDIEBD-UHFFFAOYSA-N 315.416 5.074 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 118933480 PERPPAKFLWZECF-QGVNFLHTSA-N 300.486 5.400 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(C)CC[C@@H](C)C1(C)C 245239594 KUIUAKXGBZCXLV-FLXNRXMOSA-N 308.506 5.453 0 40 DKAB c1ccc(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1 244220 ASDNIIDZSQLDMR-UHFFFAOYSA-N 312.328 5.303 0 40 DKAB biogenic Clc1ccc(-c2nc(Cl)c3ccc(Cl)cc3n2)cc1 2527434 YOGUTECHLRFSNY-UHFFFAOYSA-N 309.583 5.257 0 40 DKAB Brc1ccc(CNc2cccc3ccccc23)cc1 8701784 NJEKTSBHFMBECP-UHFFFAOYSA-N 312.210 5.214 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)CCc1cccc2ccccc12 224939162 XWCGMJNVRSPZAX-UHFFFAOYSA-N 311.469 5.103 0 40 DKAB CCCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC 409115508 MSOIQTPFYRGYRK-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1 93911 ADJRBDWCUJLWRG-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 137496 SRNBTVMPEGZWIW-UHFFFAOYSA-N 314.694 5.003 0 40 DKAB c1nc(SCC2CCCCC2)c2c3c(sc2n1)CCCC3 422682 SFVPDBIOJNGKTK-UHFFFAOYSA-N 318.511 5.243 0 40 DKAB Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 3153513 DZLPLQLBVPPAQD-UHFFFAOYSA-N 322.235 5.295 0 40 DKAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)C1CCCC1 6219660 SSIZAUZEZAENPL-UHFFFAOYSA-N 322.433 5.092 0 40 DKAB Cc1cc(Cl)cc(C)c1NC(=O)Nc1cccc(Cl)c1 6922087 IPXINABCBUNUAR-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Cc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12 16975460 AKKMNAAJYHJYNL-SOFGYWHQSA-N 314.215 6.020 0 40 DKAB Cc1ccc(-c2cnc(SC(C)C)n2-c2ccccc2)cc1 44085312 IJMQXRVVHCMMEZ-UHFFFAOYSA-N 308.450 5.348 0 40 DKAB Cc1ccc2nc(Nc3nc4c(Cl)cccc4s3)oc2c1 57352910 XEOWPBSGLPWBJS-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB Cc1cc(N)cc2nc(-c3cccc4c(Cl)cccc34)oc12 70461474 LICSEXUGIVRFBC-UHFFFAOYSA-N 308.768 5.192 0 40 DKAB Cc1cc(-c2ccc(Cl)cc2)n2nc(-c3ccccc3)cc2n1 223769546 XJMLHYZXEYOMKT-UHFFFAOYSA-N 319.795 5.025 0 40 DKAB CC(C)c1ccc([C@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295482 RZOLITNZAQOKKK-QFIPXVFZSA-N 302.417 5.144 0 40 DKAB Cc1ccc(Nc2nc(-c3ccccc3)c(C)s2)cc1Cl 409042671 OAGKWENJVZZEGP-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Cc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1 1455105 FLNDRZGQYQMKIN-UHFFFAOYSA-N 316.429 6.015 0 40 DKAB biogenic Cc1ccc(C(C)C)c(OCCNc2ccccc2C(C)C)c1 19738320 BWXSXLIPAUPECL-UHFFFAOYSA-N 311.469 5.733 0 40 DKAB O=C(Nc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F 51325885 YEUVLLLCNIZJSE-UHFFFAOYSA-N 314.694 5.003 0 40 DKAB Oc1cccc2nc(Cl)c(-c3cccc(C(F)(F)F)c3)cc12 63120269 KWMQCTFJIYQIMF-UHFFFAOYSA-N 323.701 5.280 0 40 DKAB CCCN1CCCC[C@@H]1c1cccnc1Sc1ccccc1 72217679 WBSLUBLAMZARFI-GOSISDBHSA-N 312.482 5.170 0 40 DKAB Cc1c(-c2cc(=O)oc3cc4c(cc23)CCC4)oc2ccccc12 490486 DZSKKFSLXOSABU-UHFFFAOYSA-N 316.356 5.003 0 40 DKAB biogenic Cc1cc(C)cc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 1006459 XWNYAWWFLJENDM-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB COc1ccc(Oc2cc(OC)ccc2Oc2ccccc2)cc1 1691742 CQHKRNQCNRTUID-UHFFFAOYSA-N 322.360 5.288 0 40 DKAB CC(C)(C)c1ccc(OC(=O)/C=C/c2ccc(Cl)cc2)cc1 1772549 SZSHLUUBXZEYOG-AWNIVKPZSA-N 314.812 5.256 0 40 DKAB CCCCc1c(C)nc2ccc(Br)cc2c1Cl 2059621 PSDQTDJSZSOYCH-UHFFFAOYSA-N 312.638 5.302 0 40 DKAB Cc1cccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1 3059071 SLUQPTFVGWNOSN-KRWDZBQOSA-N 315.416 5.153 0 40 DKAB Cc1ccc([C@@H](CCN[C@H](C)c2ccccc2)c2ccco2)cc1 4041040 AYTJUZWKPKBBCT-WIYYLYMNSA-N 319.448 5.461 0 40 DKAB biogenic Clc1ccc2nc(CSc3ccc4ccccc4c3)cn2c1 6657473 ADBSFRWAMMFJSZ-UHFFFAOYSA-N 324.836 5.433 0 40 DKAB COc1ccc2oc3cc(C)nc(-c4ccc(Cl)cc4)c3c2c1 8657449 ZRVCBAZESHRIFA-UHFFFAOYSA-N 323.779 5.618 0 40 DKAB Cc1cccc(C)c1O[C@@H](C)CNc1cccc(Cl)c1Cl 19737957 MUDVXHJBTZFURC-ZDUSSCGKSA-N 324.251 5.490 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916154 DDEIFGNSYXLSAR-UHFFFAOYSA-N 314.428 5.882 0 40 DKAB CC[C@@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)c(C)c1 225709048 YJJZRRIESRYBIL-GOSISDBHSA-N 312.482 5.050 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(C(F)(F)F)cc2)cc1C 2517661 USNDIDTUCZKXRV-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Cc1cc(C)c2c(c1)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl 4912382 VTEMSRZVHNEYAY-GFCCVEGCSA-N 320.219 5.084 0 40 DKAB Cc1ccc(C(=O)C[C@@H]2Sc3ccc(C)cc3S2)cc1 16291851 BOQKODMPRRMQQZ-QGZVFWFLSA-N 300.448 5.100 0 40 DKAB COc1cc(Cl)c2[nH]c(-c3ccc(C(C)C)cc3)nc2c1 216912762 MSKVLTHIALOMRD-UHFFFAOYSA-N 300.789 5.015 0 40 DKAB O=C(c1ccc(Cl)cc1Cl)c1c[nH]cc1-c1ccccc1 982046 WCFMZHGPERCERW-UHFFFAOYSA-N 316.187 5.220 0 40 DKAB CC(C)(C)c1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1668521 DKNMXMLQLXMSFS-UHFFFAOYSA-N 324.468 5.926 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)c1ccc(F)cc1Cl 3326035 QQHVECUJCCMQJY-UHFFFAOYSA-N 305.780 5.029 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 3437373 OZHKWDQEFWEDNX-LBPRGKRZSA-N 321.342 5.471 0 40 DKAB C[C@H]1CC2=C[C@]3(C)C[C@H](C)C[C@]4(C3)Nc3ccccc3C(=C24)C1 4115563 IIDFHBKXXCSCAY-YKTUVVHCSA-N 305.465 5.801 0 40 DKAB CCc1cccc(C)c1NC(=S)Nc1cccc2ccccc12 13788983 CTWHJEWJXYTYBT-UHFFFAOYSA-N 320.461 5.520 0 40 DKAB CCc1cccc(C)c1NC(=O)Nc1cccc2ccccc12 16162359 QYNNVNUERBXCGQ-UHFFFAOYSA-N 304.393 5.355 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 37377421 IOGWMBCCXUSBDD-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCl 115413168 JMDLBQMKBBJSKK-UHFFFAOYSA-N 304.604 5.511 0 40 DKAB CCCC[C@@](CCc1ccccc1)(C(=O)OCC)c1ccccc1 1592708 WUXJRFMWBYZNDU-QFIPXVFZSA-N 324.464 5.311 0 40 DKAB CCCCCC[C@H](SCCCC)C(=O)c1cc(C)ccc1O 5418332 XRYDONFHCCTRJW-SFHVURJKSA-N 322.514 5.756 0 40 DKAB C[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1cccs1 12799776 LRAUGQWGZHMITQ-CQSZACIVSA-N 323.417 5.031 0 40 DKAB Fc1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1 19738183 PNOZJWXWQKHQBK-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB Cc1ccccc1[C@H]1CCCN1Cc1coc(-c2cccs2)n1 48286109 IUIXRXBXIBNAGF-QGZVFWFLSA-N 324.449 5.049 0 40 DKAB C[C@@H](NCc1cc(Cl)cs1)c1ccc(C(F)(F)F)cc1 93094197 HHFONDVHTJVNRY-SECBINFHSA-N 319.779 5.271 0 40 DKAB Cc1cn(-c2ccc(Br)cc2Cl)c2ccccc12 95915880 GQPFTBNZOOUAMT-UHFFFAOYSA-N 320.617 5.355 0 40 DKAB CCCCC/C=C/C/C=C/C=C\[C@@H](O)C/C=C/CCCC(=O)O 299888535 NLUNAYAEIJYXRB-CVAOQVFISA-N 320.473 5.188 0 40 DKAB CC(=O)c1ccc([C@H]2CCC[C@@H]2c2ccc(C(C)=O)cc2)cc1 1556177 IDNMKLUQPYDQOL-NHCUHLMSSA-N 306.405 5.143 0 40 DKAB C=C1c2cc(C)cc(C)c2NC(=S)N1c1cccc(Cl)c1 2349716 HQHQODGOVLBGGE-UHFFFAOYSA-N 314.841 5.145 0 40 DKAB CCc1cc(=S)oc2cc3c(cc12)CCC1(CCCCC1)O3 13656268 IWAQEBHGCDDIKD-UHFFFAOYSA-N 314.450 5.753 0 40 DKAB Clc1ccc(-c2nc(Cl)cc(-c3ccccc3)n2)cc1 32157220 HSWKCVFQBNVVGP-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CCCOc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 408589002 XTCYEGPYMOPPHC-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB CC[C@]1(C)C[C@](CCNCc2ccco2)(CCC(C)C)CCO1 2111530 VHLPQWRVCDNNDT-UXHICEINSA-N 321.505 5.161 0 40 DKAB biogenic CC1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 3415226 NIYMDMBYZBTLME-UHFFFAOYSA-N 317.517 5.219 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)OC 5819959 OFIDNKMQBYGNIW-JWDLLYTKSA-N 318.501 6.305 0 40 DKAB CC(C)(C)c1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 16323283 WUTLTXZPEGVYOO-UHFFFAOYSA-N 301.389 5.946 0 40 DKAB COc1ccc(CNc2ccc(Cl)cc2Cl)cc1Cl 105867884 OCTFNBLDOXTCDY-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB Cc1cc(C)c(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C 225646826 LNOSVYTTZFKJHF-FQEVSTJZSA-N 309.453 5.129 0 40 DKAB CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1 257346176 TXYFUEPNZQAHME-RYQGLZBHSA-N 318.501 5.351 0 40 DKAB Cc1sc2ncnc(Oc3cccc4ccccc34)c2c1C 87834 IHRSCJTXZWJNMY-UHFFFAOYSA-N 306.390 5.254 0 40 DKAB CC(C)(C)c1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1 491350 OAWRGIAYZGZONL-UHFFFAOYSA-N 318.372 5.504 0 40 DKAB biogenic Fc1c(F)c(C(F)(F)F)c(F)c2c1Oc1ccccc1O2 552862 CVTFASKRMZROEP-UHFFFAOYSA-N 306.161 5.021 0 40 DKAB CCc1cc2c(cc1[C@]1(C)OC[C@@H](C)O1)C(C)(C)CCC2(C)C 4603278 AFHKRIKNYGXSJZ-SPLOXXLWSA-N 316.485 5.206 0 40 DKAB CCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@@H](C)[C@H]1CC 4728844 MMRIUQBLKOGVAH-KLHJMIIUSA-N 322.452 5.011 0 40 DKAB CC[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)c(C)c1 20536558 OONNJDSMCVPYQD-QGZVFWFLSA-N 316.832 5.230 0 40 DKAB O=C(CCc1ccsc1)Nc1ccc(Nc2ccccc2)cc1 32843956 YZUJDNVSWIJURW-UHFFFAOYSA-N 322.433 5.063 0 40 DKAB C[C@@H](NC1CC(c2ccccc2)C1)c1ccc(Cl)c(Cl)c1 36840494 FFCPBTQGYMYLOX-UWTIGNOOSA-N 320.263 5.590 0 40 DKAB Cc1cccc2sc(-c3cccc(Br)c3)nc12 45946747 CUXRXCZCNGILIX-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB C(=C\c1ccccc1)\C=C\C(=C/c1ccccc1)c1ccccc1 104145829 REAILDGKZFCNSE-OAIXFKMESA-N 308.424 6.497 0 40 DKAB CC[C@H](C(=O)c1cc(Cl)cc(F)c1Cl)c1ccccc1 575360949 USSRLMXJWSWPPA-LBPRGKRZSA-N 311.183 5.509 0 40 DKAB CCCC[C@H](CC)C(=O)c1cc(C(F)(F)F)ccc1OC 575361059 PPAPIDCUOIUSIJ-NSHDSACASA-N 302.336 5.113 0 40 DKAB O=C(CCc1ccccc1)c1ccc(Cl)cc1C(F)(F)F 575361246 VOFBZANXCAFOFA-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CC(=O)O[C@H]1c2cc(C)ccc2N[C@H](c2ccc(C)cc2)C1(C)C 172735 JQJLBWJCEPMALM-UXHICEINSA-N 323.436 5.101 0 40 DKAB CCn1c2c(c3cc(C4CCCCC4)ccc31)CCCCC2=O 978419 VLCCRSVLTXTOSS-UHFFFAOYSA-N 309.453 5.618 0 40 DKAB CC[C@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(N(C)C)cc1 1668793 CTMPRVRVUOYEGD-LEWJYISDSA-N 311.469 5.449 0 40 DKAB Cc1[nH]c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2c1C 6757823 OAPPMFLFXWWJAX-UHFFFAOYSA-N 314.388 5.190 0 40 DKAB CNc1nc(-c2c(-c3ccccc3)[nH]c3ccccc23)cs1 7844392 MQUDKBNLFQSNDK-UHFFFAOYSA-N 305.406 5.000 0 40 DKAB COc1ccc(-c2ccc3[nH]c4c(C)ccc(C)c4c3c2)cc1 8781883 DAMYHWJMJXFGLI-UHFFFAOYSA-N 301.389 5.614 0 40 DKAB CCCCC[C@H](O)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O 12495502 JSFATNQSLKRBCI-IXNHTQMRSA-N 320.473 5.188 0 40 DKAB in-vitro CCCCCOc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 100003903 AYWFHDWHQHJJTK-CALCHBBNSA-N 318.457 5.377 0 40 DKAB Cc1ccc(NC(=O)CCc2cccc3ccccc23)cc1Cl 222662486 JOBIGNCXVXNDIC-UHFFFAOYSA-N 323.823 5.373 0 40 DKAB CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2cc(C)ccc21 2296985 RFVSAYXHKWOXPQ-ACCUITESSA-N 317.432 5.237 0 40 DKAB COc1ccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)cc1 2504443 MJVLBOWNXXCHOG-UHFFFAOYSA-N 314.385 5.010 0 40 DKAB O=C1c2ccccc2C2=C[C@@H](c3ccccc3)C3=C(CCCC3)N12 4024534 PFOLYIMFQYLPQQ-IBGZPJMESA-N 313.400 5.109 0 40 DKAB biogenic Clc1ccc(-c2ccc(/C=C/c3nc4ccccc4o3)o2)cc1 4070221 MMZWILCIMGEHEH-ZRDIBKRKSA-N 321.763 5.912 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 8041275 IUEXZSOXDPWFEP-UHFFFAOYSA-N 323.820 5.232 0 40 DKAB Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 67321853 XGORLXGTJPHRGK-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB Clc1cccc(SCc2ccccc2Br)c1 71109865 AVQBJJLOAGVDNF-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB Cc1ccc(C=O)c(OCc2ccc(Cl)cc2Cl)c1C 95095138 TUODYHMDNDPCRU-UHFFFAOYSA-N 309.192 5.002 0 40 DKAB Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=C/c1cccnc1 101256920 MALPZSIZYUWSSW-XDHOZWIPSA-N 320.395 5.508 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1 106976133 SHVGRBULPXMKKT-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB Clc1cc(Cl)c(N/N=C2/C=Nc3ccccc32)c(Cl)c1 107531133 MSADVYNUHUIRBX-UYRXBGFRSA-N 324.598 5.179 0 40 DKAB Cc1cc(Cl)c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1 216911802 PIBDTVKPKCAUFX-UHFFFAOYSA-N 318.807 5.859 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2c(Cl)cccc2Cl)c1 225343958 SKLBRYYSGYFXCZ-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CC1=C[C@H](c2ccccc2)S[C@@H]2[C@H]1C(C)=NN2c1ccccc1 253598852 UQLYKMAHZIEUDT-VAMGGRTRSA-N 320.461 5.259 0 40 DKAB O=C(/C=C/c1ccccc1Cl)Nc1cccc2ccccc12 579427 VBWRTQPVQILTDZ-OUKQBFOZSA-N 307.780 5.145 0 40 DKAB CC(=O)C(c1ccccc1)(c1ccccc1C)c1ccccc1C 4748133 GMOUGOGLADCJGU-UHFFFAOYSA-N 314.428 5.227 0 40 DKAB CCCCCCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 7261051 PKBKYXWHHDTVER-UHFFFAOYSA-N 321.848 5.279 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1ccc(Cl)cc1 16608645 CEPVTJONKPMMAZ-KCXAZCMYSA-N 309.837 5.349 0 40 DKAB CC(C)(C)NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C 19737848 DMVXVFGSAMCLRL-UHFFFAOYSA-N 305.506 5.049 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cc(C(F)(F)F)ccc1OC 575360972 PPAPIDCUOIUSIJ-LLVKDONJSA-N 302.336 5.113 0 40 DKAB CCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 479286 NEXWFKHXANFOAS-UHFFFAOYSA-N 319.404 5.490 0 40 DKAB CC(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1013721 HZMQPIGGEGXWHP-UHFFFAOYSA-N 315.416 5.729 0 40 DKAB CCc1c2oc(C(=O)c3ccc(Cl)cc3)cc2n2ccccc12 1588867 WXKZPNWIWMMYHX-UHFFFAOYSA-N 323.779 5.132 0 40 DKAB CCCOc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 3350545 QSQSUSKMHFHFGB-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB Cc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1Cl 4666588 XNRRQGNZCPTAME-MDZDMXLPSA-N 314.812 5.391 0 40 DKAB CCCC[C@@H](CC)C(=O)NC(c1ccccc1)c1ccccc1 5591038 LOAKMFJGYYUVEE-QGZVFWFLSA-N 309.453 5.109 0 40 DKAB O=C(CCC1CCCCC1)Nc1cc(Cl)cc(Cl)c1 5670236 XLSFYKBSNBXKOB-UHFFFAOYSA-N 300.229 5.292 0 40 DKAB CC(C)C1=CC[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]32C)C1 6762152 DSDBOHXSFSNRFF-RAUXBKROSA-N 302.458 5.206 0 40 DKAB CCCCOc1ccc(NCc2ccccc2OCCC)cc1 19738146 VNUJCHAOKUSPTP-UHFFFAOYSA-N 313.441 5.266 0 40 DKAB Clc1ccccc1-c1nc2cccc(Cc3ccccc3)c2o1 57352423 RKRPYFKHYARCKY-UHFFFAOYSA-N 319.791 5.739 0 40 DKAB CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccccc1 222630415 RLFLEHLRZZFJBP-KRWDZBQOSA-N 316.832 5.249 0 40 DKAB CC(C)c1ccc(CNC(=O)c2ccc(F)c3ccccc23)cc1 36041 MMZLELMDARSBRP-UHFFFAOYSA-N 321.395 5.032 0 40 DKAB Clc1ccc(-c2nc(CSc3ccccn3)cs2)cc1 138088 NFXZREXZNQNYSX-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CCO[P@@]1(=O)C=C(c2ccccc2)O[C@@H]1c1ccc(F)cc1 547637 NSLTVWKGEFHXBA-JTSKRJEESA-N 318.284 5.168 0 40 DKAB Cc1cccc(C)c1NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 1006435 UPEOCBHDEHNSAQ-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB Fc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCC3)cc1 1029443 QHMIKESFROCKJC-JOCHJYFZSA-N 315.391 6.083 0 40 DKAB Cc1c(N2CCCC2)cc2c(c1-n1cccc1)C(C)(C)CC2(C)C 1048268 ROGYGCKJOHAVKE-UHFFFAOYSA-N 322.496 5.345 0 40 DKAB Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3C)S2)c(C)c1 3202592 OALSUKRXLRETTK-SFTDATJTSA-N 324.489 5.799 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 4827947 QNPQZUWZTAUTDR-UHFFFAOYSA-N 311.469 5.139 0 40 DKAB Fc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1 4948062 HLQDUJMCRITEPU-MDWZMJQESA-N 315.347 5.804 0 40 DKAB CC(C)c1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 7009367 XFVWGAYEJCDSAZ-VXRQLKRISA-N 311.513 5.505 0 40 DKAB Cc1c2c(nc3ccccc13)-c1ccccc1O[C@H]2c1ccccc1 12970466 ULZHJNIOZOBRLY-QHCPKHFHSA-N 323.395 5.692 0 40 DKAB S=C(Nc1ccccc1)Nc1ccccc1Oc1ccccc1 13812370 YXMNAGHCLWXEHI-UHFFFAOYSA-N 320.417 5.288 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@H]1CC[C@H]2CCCC[C@@H]2C1 16399015 CZPZXNQLAWYWLP-IOASZLSFSA-N 307.821 5.247 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@H](c3cccs3)C2=C(O)C1 100640313 MCDBUIVEIPRNIN-GOSISDBHSA-N 324.449 5.620 0 40 DKAB CC(C)c1cc(N2CCCC[C@H]2C(C)C)nc2c(O)cccc12 685937915 AWULDQQJVPMMOE-KRWDZBQOSA-N 312.457 5.079 0 40 DKAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(Cl)cc1 1986110 IYJMXKLBWQWASP-JLHYYAGUSA-N 313.828 5.117 0 40 DKAB CC(C)CC[C@@]1(CCNCc2ccco2)CCO[C@@H](C(C)C)C1 2112124 OWNGTDCHVSMLEV-WOJBJXKFSA-N 321.505 5.017 0 40 DKAB biogenic Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl 4910995 KMVNVSPDDOIBQY-CYBMUJFWSA-N 320.219 5.084 0 40 DKAB Clc1ccc([C@H]2SCc3nc4ccccc4n32)cc1Cl 5545851 IVTOTLGRAFMIKZ-OAHLLOKOSA-N 321.232 5.137 0 40 DKAB O=C(C1CCCCC1)N1c2ccccc2Sc2ccccc21 6344990 PBDVCMXLXIXELI-UHFFFAOYSA-N 309.434 5.396 0 40 DKAB O=C(N/C=C/c1ccco1)NC1CCCCCCCCCCC1 6512995 QTLTZFKWWILFFQ-CCEZHUSRSA-N 318.461 5.223 0 40 DKAB CC(C)c1ccccc1O[C@H](C)c1nc2cc(Cl)ccc2[nH]1 16903951 GNPODBDBKQEGJZ-GFCCVEGCSA-N 314.816 5.480 0 40 DKAB CCCCc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 37355100 YCPHDQBQGQJVPA-UHFFFAOYSA-N 307.220 5.567 0 40 DKAB CC(C)CN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212162 ZSUXKBNWEBDMPG-IBGZPJMESA-N 310.441 5.057 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCO1 118918318 TWYXKHRPXODJJX-URNIPBEBSA-N 302.502 5.578 0 40 DKAB biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C[C@@]4(C)CC[C@H]32)C1 257345903 MUSSUDIZUKJZHB-DTGNRIQCSA-N 316.485 5.127 0 40 DKAB CCCCCN1C(=O)S/C(=C\c2ccc(C(C)C)cc2)C1=O 409212142 PMKAYZUXFDRLEL-VBKFSLOCSA-N 317.454 5.037 0 40 DKAB CCCC[C@@H](CC)C(=O)c1sc2ccc(Cl)cc2c1C 575362327 VAQIIWCOAUZNRA-GFCCVEGCSA-N 308.874 6.262 0 40 DKAB CCCCC[C@@H](C)NC(=O)c1sc2ccccc2c1Cl 2751616 NSYSDGIMZDIBGL-LLVKDONJSA-N 309.862 5.253 0 40 DKAB CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O 4575867 PHCYXPLSQNMCRY-INIZCTEOSA-N 320.473 5.304 0 40 DKAB CC(=O)c1ccc(N2c3ccccc3Sc3ccccc32)s1 16321982 ILYCOIKBPQQGKY-UHFFFAOYSA-N 323.442 5.885 0 40 DKAB CC1CCC2(CC1)N=C1CC[C@@H](C)C[C@@H]1C1(CCC(C)CC1)N2 19319292 SNCVDKMWIGLGTO-IXXNZFFSSA-N 316.533 5.322 0 40 DKAB Cc1cc(C(=O)O)ccc1N[C@H](C)c1cc(Cl)ccc1Cl 37120641 CRXPUBPTCBZHOB-SNVBAGLBSA-N 324.207 5.173 0 40 DKAB in-vitro CC(C)CN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217604 MAUGNRJVOFKXEU-GOSISDBHSA-N 312.482 5.026 0 40 DKAB CC(C)c1cc(Br)c2oc(-c3ccccc3)nc2c1 73639726 RHZVIBZVVSBLGE-UHFFFAOYSA-N 316.198 5.381 0 40 DKAB Fc1cc(CSc2ccc(Cl)c(F)c2)ccc1Cl 95733455 VGDIZDRRAHBXRE-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1Cl 225485024 PKPHSOBMEXRYPQ-UHFFFAOYSA-N 317.816 5.114 0 40 DKAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(F)c(Cl)c1 2517760 AFTBWNGMEYJJRD-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB CCCCc1ccc(NC(=O)Nc2cn(C)c3ccccc23)cc1 5265781 REWVDMHZYGVBFG-UHFFFAOYSA-N 321.424 5.165 0 40 DKAB Clc1ccc(CSc2ncc(-c3ccccc3)[nH]2)cc1 8770004 HUQLPXZJQXSYLK-UHFFFAOYSA-N 300.814 5.022 0 40 DKAB CCCCCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4 11691929 CMCMSBATLBHKBV-UHFFFAOYSA-N 324.420 5.459 0 40 DKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccc(Cl)c1 223371236 VXXJLBGRCMIZHI-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB CCC(CC)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357457 KKDOJJZCWZTUOX-UHFFFAOYSA-N 300.373 5.024 0 40 DKAB Cc1cc(C)cc(Nc2nc(-c3cc(C)ccc3C)cs2)c1 63623 KBEOKJPZKYJYAC-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 362929 GLOBCLCVUPXNLU-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB OC1(c2cccc3ccccc23)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 4760471 NVEZUGIDBGDULK-AXRCVFRSSA-N 320.476 5.654 0 40 DKAB CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1 5227766 TXYFUEPNZQAHME-SUZJGXHKSA-N 318.501 5.351 0 40 DKAB CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)OC 33842160 RACNRUFXUGWSBR-IQSQJELJSA-N 318.501 6.305 0 40 DKAB CCC[C@H]1CC[C@H](c2ccc(-c3ncc(CC)cn3)cc2)CC1 100074669 HJUKAGOXFQYDDB-HDICACEKSA-N 308.469 5.780 0 40 DKAB CCCC(CCC)C(=O)c1cc(C(F)(F)F)ccc1Cl 382637590 HQHCDZUIZBNGNB-UHFFFAOYSA-N 306.755 5.758 0 40 DKAB O=C(Nc1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl 1670666 DTIASAQJSQUYBY-UHFFFAOYSA-N 316.571 5.258 0 40 DKAB O=C(NCCC1CCCCCC1)c1ccc(Cl)cc1Cl 13670787 ZGYBGKFIFRZUAC-UHFFFAOYSA-N 314.256 5.084 0 40 DKAB CC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CO)C(=O)O 14654684 USXGDFAHMRCBBX-PFZXPCEQSA-N 320.473 5.189 0 40 DKAB biogenic,in-vitro Cc1ccc(Cl)cc1-c1ccc(CNC2CCCCC2)o1 20158625 PJJURXOOZVAXLF-UHFFFAOYSA-N 303.833 5.331 0 40 DKAB CCC(=O)Nc1nc(-c2ccc(C)cc2)c(-c2ccccc2)s1 236244 WPVUVFKLGOGQQF-UHFFFAOYSA-N 322.433 5.134 0 40 DKAB Cc1ccc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 555069 YVOTVESDUPOTGS-INIZCTEOSA-N 313.466 5.040 0 40 DKAB CCn1c2ccccc2c2cc(Nc3ccc(O)cc3)ccc21 1634074 HJAHTYAEYAVPTB-UHFFFAOYSA-N 302.377 5.264 0 40 DKAB COC1=C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@@H](C)C1 1759491 YMHQGCBAOFPSNR-OYHNWAKOSA-N 312.349 5.357 0 40 DKAB Cc1cc(Nc2ccc(-c3ccccc3)cc2)nc2ccccc12 5337036 QIDOPGCOPQGPGO-UHFFFAOYSA-N 310.400 5.954 0 40 DKAB c1ccc2c(c1)[nH]c1cc(Oc3ncnc4sccc34)ccc12 7979235 LRAORTLNDMHRQW-UHFFFAOYSA-N 317.373 5.118 0 40 DKAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 20047641 MKYUMYOUASVCBY-OBHPCNEJSA-N 321.464 5.183 0 40 DKAB Cc1cc(Br)c2oc(-c3ccc(Cl)cc3)nc2c1 40542307 KDRNCYITUDULEX-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cc(Cl)ccc2F)c1 71326256 XRQLJTKZTGBPHN-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB C=C1/C(=C/c2cc(Cl)cc3c2OCOC3)CCc2ccccc21 226759899 NXHGMAHLFZNRQH-OVCLIPMQSA-N 324.807 5.250 0 40 DKAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@]12C 257345531 ADWMRAPVLFFQCU-VKPOMUGMSA-N 318.501 5.351 0 40 DKAB Cc1ccccc1NCc1ccccc1OCc1ccccc1 409120196 YOUZYLBOXTXKAN-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB O=C1C[C@@H](c2ccccc2)c2cccc(Sc3ccccc3)c21 1401250 LLABNHXKVXJKBZ-SFHVURJKSA-N 316.425 5.556 0 40 DKAB Cc1cc(OC(=O)Nc2cccc(Cl)c2C)ccc1Cl 1640293 ZQDVAHNRHMWDDB-UHFFFAOYSA-N 310.180 5.221 0 40 DKAB CCSc1ccccc1C(=O)Nc1cc(Cl)ccc1C 7068917 DBURLFPYNIQZNP-UHFFFAOYSA-N 305.830 5.013 0 40 DKAB O=C(Nc1ccccc1)c1ccccc1SCc1ccccc1 7684509 ZSXCEOYWDRXZOT-UHFFFAOYSA-N 319.429 5.231 0 40 DKAB CSc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 10333935 SANKBPXENJSNGP-UHFFFAOYSA-N 313.466 5.103 0 40 DKAB Cc1ccc(-c2nn(C)c(-c3ccc(C)c(C)c3)c2C)cc1C 17031111 YCDGKZKEUAYMSE-UHFFFAOYSA-N 304.437 5.296 0 40 DKAB CCCCC/C=C\CCCC/C=C/C=C/C(=O)NCC(C)C 49181753 QJFBVQUFPMOHQK-YXGHSTMBSA-N 305.506 5.568 0 40 DKAB biogenic,in-vitro Cc1cc(C(C)(C)C)cc(C)c1C[S@](=O)Cc1ccccc1 58168096 QOYPSGWTXIVRNN-QFIPXVFZSA-N 314.494 5.050 0 40 DKAB Cc1ccc(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)c(C)c1 245380271 VNWXMAQEDSQWPX-YJCKGHQESA-N 323.480 5.571 0 40 DKAB Cc1ccc(C)c(NCc2ccccc2OCc2ccccc2)c1 409110132 SASBBMVRGVTCLD-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1ccc(-c2csc(-c3cc(Cl)nc(Cl)c3)n2)cc1 165902 ZXOLFCPDAPGKCU-UHFFFAOYSA-N 321.232 5.487 0 40 DKAB Cc1ccc(C2=Nc3ccccc3[C@@H](c3ccccc3)S2)cc1 2180772 FSBCFFBVMABDRC-HXUWFJFHSA-N 315.441 5.910 0 40 DKAB c1ccc(-c2ccc(Oc3ncnc4sccc34)cc2)cc1 3351718 CUIFVZGMALDFGH-UHFFFAOYSA-N 304.374 5.151 0 40 DKAB Cc1nc(Nc2cccc(Cl)c2)c2oc3ccccc3c2n1 5215723 VNOIRTLTHAPZQZ-UHFFFAOYSA-N 309.756 5.081 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccc(Cl)cc1 6636302 UNQKWTFRXBZARZ-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB CC[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(C)cc1 13931669 MEEVEURDUOBXST-INIZCTEOSA-N 318.873 5.086 0 40 DKAB c1ccc(Oc2ccc(NCc3cccc4[nH]ccc34)cc2)cc1 15423628 DRGUSAOSCSCHGY-UHFFFAOYSA-N 314.388 5.572 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc2c(c1)CCC2 17055639 IYYQQCDMKFSPPD-UHFFFAOYSA-N 321.207 5.126 0 40 DKAB CCCCOc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1 19738148 XNVTYFQTUGVHCK-UHFFFAOYSA-N 324.251 5.784 0 40 DKAB Cc1cc(C)cc(-c2cccc(Nc3ccccc3C(=O)O)c2)c1 21995282 XUVFMGLRHXUGOW-UHFFFAOYSA-N 317.388 5.412 0 40 DKAB C[C@H](COc1ccc(Oc2ccccc2)cc1)Oc1ccccc1 26893866 VWUIVUCVKIXWNM-QGZVFWFLSA-N 320.388 5.325 0 40 DKAB Fc1ccc2nccc(Nc3cccc(C(F)(F)F)c3)c2c1 32607220 ZXTOBMNRBRJGNK-UHFFFAOYSA-N 306.262 5.136 0 40 DKAB CC(C)c1ccccc1OCc1ccccc1Br 70238179 AKZHWMPXTLEVRW-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB Cc1ccc(Nc2nc(-c3cc(C)ccc3C)c(C)s2)cc1 409041926 LBFNUTMXMLTOTC-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1C 409121702 ZLKHAMPLWAAORK-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB COc1ccc(N[P@](C)(=O)Oc2ccc(C(C)C)cc2)cc1 357709 BDDUKVAFLQOSCQ-JOCHJYFZSA-N 319.341 5.132 0 40 DKAB S=c1sc2ccccc2n1CNc1ccccc1Cl 1760829 GSMFTTGTJYKLEN-UHFFFAOYSA-N 306.843 5.155 0 40 DKAB C(=C(\c1ccccc1)c1nc2ccccc2s1)\c1ccccc1 3849559 XKMJBCWDOMPNEG-OBGWFSINSA-N 313.425 5.885 0 40 DKAB O=Cc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 4289439 BFVSJGUPJFVTFO-UHFFFAOYSA-N 323.461 5.090 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2cccc(Cl)c2)C1 5389391 XQLITGANPYRAPG-ZDUSSCGKSA-N 322.795 5.518 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccccc1Cl 21356937 OIRJCCDQBWHLJP-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB CCCCNc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72213684 QRTASHDGJQWTPB-FQEVSTJZSA-N 323.484 5.021 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1ccccc1Oc1ccccc1 3281795 QUVGLZBESZBHKA-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2S1 6480861 UGIBDKTZOZBQLX-JTQLQIEISA-N 322.260 5.999 0 40 DKAB CCCC[C@H](CC)CN(C[C@H](CC)CCCC)C(=O)C(C)C 32180596 TYDFWJHDNHXBRF-KDURUIRLSA-N 311.554 5.904 0 40 DKAB O=C(c1ccc(Oc2ccccc2)cc1)c1ccccc1Cl 95917292 KAJMRHZEWFPLDA-UHFFFAOYSA-N 308.764 5.363 0 40 DKAB Clc1cccc(-c2cc3cc(Br)ccc3o2)c1 216944633 JFAWTZGJRGIGQJ-UHFFFAOYSA-N 307.574 5.516 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2ccc(Cl)cc2Cl)c1 225366677 AHUBWOGHOVEYQC-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1c(C(=O)COc2ccccc2)sc2ccc(Cl)cc12 575243122 LIXQDIAWUAWYNO-UHFFFAOYSA-N 316.809 5.125 0 40 DKAB Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12 91785 KKOGLPMOQUYTKV-UHFFFAOYSA-N 318.401 5.459 0 40 DKAB Cc1cc(C2(c3cc(C)c(N)c(C)c3)CCCCC2)cc(C)c1N 1257277 JBQZRHDARGZLAF-UHFFFAOYSA-N 322.496 5.335 0 40 DKAB Cc1ccccc1Cn1c(/C=C/c2ccccc2)nc2ccccc21 3904627 ITUQWJQPBMVRLX-FOCLMDBBSA-N 324.427 5.563 0 40 DKAB Cc1ccc(-c2csc(/C=C/c3ccc(C(C)C)cc3)n2)cc1 6047544 XOJTYMRKGCIGIU-MDWZMJQESA-N 319.473 6.412 0 40 DKAB Cc1ccc(-c2csc(/C=C/c3ccccc3Cl)n2)cc1 6205363 KHPCKDQWRMYNJN-ZHACJKMWSA-N 311.837 5.942 0 40 DKAB Cc1ccc(-c2ccc(C(=O)Nc3c(C)cccc3C)o2)cc1C 6207676 KOHDBWXFNVFRMQ-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 6449800 HCBSEZIUVOMUKU-VMEIHUARSA-N 321.464 5.975 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[C@@H](C)c1ccccc1 13404597 IYJGFAJKVHCJFH-RWQQGDIJSA-N 302.458 5.184 0 40 DKAB biogenic CN(C)CCCCCCCCCCCCCc1ccccc1 85471702 KXLJCSQCKYGDKR-UHFFFAOYSA-N 303.534 6.082 0 40 DKAB Cc1ccc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)o1 100729635 CFDBXJBGTWCSCG-IBGZPJMESA-N 322.408 5.459 0 40 DKAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC=C2C[C@H](C(=O)O)CC[C@@]21C 245240834 UCINWPUBLZMXTQ-XVJMICLVSA-N 324.464 5.171 0 40 DKAB O=C(CCC1CCCC1)c1ccc(SC(F)(F)F)cc1 575360732 HPTZNQFXKZIHKT-UHFFFAOYSA-N 302.361 5.452 0 40 DKAB O=C(c1ccc(Cl)cc1)c1coc2c1cc(O)c1ccccc12 155483 DHFMPIJITCFEFT-UHFFFAOYSA-N 322.747 5.176 0 40 DKAB Clc1cc2nc(-c3cccnc3Cl)sc2cc1Cl 1405211 QNSVAXBIHADVMJ-UHFFFAOYSA-N 315.612 5.319 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc2ncsc2c1 2627245 URKHCIVWEGCQDS-GFCCVEGCSA-N 310.422 5.062 0 40 DKAB CC1(C)CCCCCC[C@@H]2C[C@@H]2CCCCCC(C)(C)C1=O 5538555 APFUKGAGJOUSBI-MSOLQXFVSA-N 306.534 6.549 0 40 DKAB CCCCCC1CCC(C(=O)Nc2cccc(C)c2C)CC1 5860099 QGAMKZAOEVMIDS-UHFFFAOYSA-N 301.474 5.629 0 40 DKAB C[C@H](Sc1ccccc1Cl)c1nnc(-c2cccs2)o1 6841485 ROXOHUHTDVYSKS-VIFPVBQESA-N 322.842 5.305 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1 10368857 NUUBQIGOGVFYND-UHFFFAOYSA-N 309.453 5.505 0 40 DKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2ccccc2c1 15010962 AJYSJOJOHNSBOB-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB Cc1ccc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 15715777 DGOYYMRYEMKWAQ-CYBMUJFWSA-N 319.857 5.076 0 40 DKAB C[C@H](Nc1nc(-c2cccs2)nc2ccccc12)c1ccco1 17282531 XCOFUQHWNCASPR-LBPRGKRZSA-N 321.405 5.124 0 40 DKAB C[C@]1([C@H]2CC[C@]3(C)[C@H](C2)C3(Cl)Cl)CC1(Cl)Cl 49586616 XGSTZJHXRIKMCD-AXTSPUMRSA-N 302.072 5.180 0 40 DKAB biogenic CC(=O)c1cccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)c1 67321984 XEQMWMIYQJUJIH-UHFFFAOYSA-N 322.433 5.373 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3S[C@H](c3ccccc3)C2=C(O)C1 102602478 XMPSFRQOZFMUMQ-ZUOKHONESA-N 321.445 5.848 0 40 DKAB C[C@@H]1CCc2cccc(OCc3ccc(C(F)(F)F)cc3)c2N1 205512929 OGBLFXFUSNLBNJ-GFCCVEGCSA-N 321.342 5.031 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C)CCCC[C@]34C)[C@]1(C)CC[C@@H]2O 253617393 KMBHTXYKQWTEHF-MZLRYNDKSA-N 304.518 5.560 0 40 DKAB CCc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 394407863 HEBOPVZKLLREMA-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB C[C@H]1C[C@H](N(C(=O)C(C)(C)C)c2ccccc2)c2ccccc2N1 1272921 WSIJSQLUABXOIM-KXBFYZLASA-N 322.452 5.011 0 40 DKAB CCCn1c(Cc2cccc3ccccc23)nc2ccccc21 1473117 JYMSTBFSYZHPET-UHFFFAOYSA-N 300.405 5.190 0 40 DKAB CCCCC[C@H](O)/C=C/C=C/C/C=C\C/C=C\CCCC(=O)O 13516221 JSFATNQSLKRBCI-ZGQGHASDSA-N 320.473 5.188 0 40 DKAB in-vitro CC[C@@H](C)Oc1ccc(CNc2cccc(OC(C)C)c2)cc1 19737511 FGEAABNSJLKLCU-MRXNPFEDSA-N 313.441 5.263 0 40 DKAB Cc1ccc(COc2ccc(CNc3ccc(F)cc3)cc2)cc1 106973912 CIQBPGSCFHNUQH-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB C[C@H](CC(=O)c1ccc(Oc2ccccc2)cc1)CC(C)(C)C 320238135 YGALMMZPZFDSPN-MRXNPFEDSA-N 310.437 6.124 0 40 DKAB CC(C)(C)Sc1c(Br)cccc1Br 115892 OEAWXVSJOXPPEI-UHFFFAOYSA-N 324.081 5.102 0 40 DKAB CC[C@H](C)C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C 2270506 HEEKRNSCYDQQRX-FRQCXROJSA-N 322.452 5.011 0 40 DKAB CCCCn1c(NCc2ccc(Cl)cc2)nc2ccccc21 3643102 JDVBTOOOYUOIQB-UHFFFAOYSA-N 313.832 5.102 0 40 DKAB Cc1cccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)c1 5235195 OARFUZVYXYDLKW-VAWYXSNFSA-N 314.388 5.156 0 40 DKAB Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CCCCC3 12969950 HBNZDGCXVZUAOA-UHFFFAOYSA-N 307.824 5.824 0 40 DKAB CC[C@@H](C)c1ccccc1O[C@H](C)CNc1cc(C)cc(C)c1 19737762 LVBPBHSCRNCHOO-QZTJIDSGSA-N 311.469 5.696 0 40 DKAB Cc1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1 30823313 ZTQMQRYRSAMSLB-UHFFFAOYSA-N 305.164 5.019 0 40 DKAB CCCCCCNc1nc(-c2ccc(F)cc2)cc(C(F)F)n1 36613392 WPWUXAYCKZYZAP-UHFFFAOYSA-N 323.362 5.213 0 40 DKAB COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1Cl 86583521 LZCPJRHZKRUYFI-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB CCc1ccc2oc(-c3ccc(Br)c(C)c3)nc2c1 216733687 XQMFPCKANBFYOX-UHFFFAOYSA-N 316.198 5.128 0 40 DKAB C[C@H](CC(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC(C)(C)C 575360300 ATOFKKHPJBCWAS-SNVBAGLBSA-N 320.782 6.004 0 40 DKAB Clc1ccc2c(c1)N=C(SCc1ccccc1)CCS2 1386866 CGTYMUXCIOWXGT-UHFFFAOYSA-N 319.882 5.799 0 40 DKAB c1ccc(Nc2nnc(Nc3ccccc3)c3ccccc23)cc1 2391422 LNPAKPMWDHIBRZ-UHFFFAOYSA-N 312.376 5.117 0 40 DKAB S=c1nc(Nc2cccc3ccccc23)c2ccccc2[nH]1 3851497 OHINBLHJFOXSPQ-UHFFFAOYSA-N 303.390 5.189 0 40 DKAB CCCCCOc1ccc2c(C)c(CCCCC)c(=O)oc2c1 4109583 YQQAREJQZDBUKH-UHFFFAOYSA-N 316.441 5.403 0 40 DKAB Clc1cccc(CSc2nc3cc(Cl)ccc3[nH]2)c1 4406900 CLXQRIGOHDGUEX-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB Cc1ccc(CNCc2ccc(-c3ccccc3Cl)o2)cc1 6558935 PXEXEMLATQGZLF-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(C(F)(F)F)c1 7979464 KWWPLCXFFVELJM-UHFFFAOYSA-N 321.342 5.390 0 40 DKAB C[C@H](NC(=O)c1cc2ccccc2s1)c1cc2ccccc2o1 12930288 LUSHWSRJBRLPJF-LBPRGKRZSA-N 321.401 5.139 0 40 DKAB Clc1cc(Cl)cc(NC2=Nc3ccccc3SC2)c1 27300883 KMNHQGKVLJOFMY-UHFFFAOYSA-N 309.221 5.241 0 40 DKAB CCN(c1ccc(Br)c(F)c1)c1ccccc1C 95915945 XIPZNDHGSQFHTF-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB CCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1 95915979 FRJCZLWZRCQXBY-UHFFFAOYSA-N 310.437 5.653 0 40 DKAB CC[C@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)c(C)c1 225276399 CWQGBNDAHBACSG-NRFANRHFSA-N 323.480 5.120 0 40 DKAB Clc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12 3886951 PXYHWAQBHXHCJR-UHFFFAOYSA-N 323.808 5.074 0 40 DKAB CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1 4128050 KWSMMDMJKSEWTK-UHFFFAOYSA-N 315.460 5.368 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 5509857 PLIKDJSRQKVKEF-GFCCVEGCSA-N 321.342 5.471 0 40 DKAB COc1ccc(/C=C(\Cl)c2nc3ccccc3s2)cc1 6079026 DHLNBIVDCLTGRQ-RAXLEYEMSA-N 301.798 5.042 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc3ccccc23)cc1F 7350823 PQCOWCIAJOELKU-UHFFFAOYSA-N 310.397 5.096 0 40 DKAB CCc1ccc2oc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc2c1 9141091 WSXYDGMVOYQYLH-UHFFFAOYSA-N 322.408 5.042 0 40 DKAB Cc1ccc(-c2ccc(CCC(=O)Nc3cccc(C)c3)o2)cc1 11690411 RXOAODFTVMRLPH-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 36940723 SKJYQVOTHUCGPE-UHFFFAOYSA-N 307.220 5.522 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(F)c1 95916282 KKPSOTPBIPCRFD-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@]5(CC[C@@]43C)CS5)[C@@H]1CCC2=O 118918461 KSPZUKSBROMILS-YNZDMMAESA-N 318.526 5.084 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1C 1462204 UEIWYBHRCYQMIT-VMPITWQZSA-N 320.219 5.262 0 40 DKAB O=C(Nc1ccccc1)c1ccc(CSc2ccccc2)cc1 11298794 QCKDABPMHXQETH-UHFFFAOYSA-N 319.429 5.231 0 40 DKAB FC(F)(F)c1cccc(CSc2nc3ccccc3o2)c1 14067216 YZCKGJLXRXDRLJ-UHFFFAOYSA-N 309.312 5.139 0 40 DKAB CCCCC1CCN(CCCc2nsc3ccccc23)CC1 33978136 MNAWZWPIQRYUCT-UHFFFAOYSA-N 316.514 5.131 0 40 DKAB Cc1cccc(N[C@H](C)c2nc3ccccc3n2C(F)F)c1C 40086329 GPHDZHYZMACEAA-CYBMUJFWSA-N 315.367 5.221 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccc(C(C)C)cc3)c2c1 41127731 YSVBNWYFYLNQMZ-UHFFFAOYSA-N 320.436 5.809 0 40 DKAB CC(C)(C)c1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 73634625 ULKJYHSRQSEZRX-UHFFFAOYSA-N 319.235 5.834 0 40 DKAB Fc1cc(SCc2cccc(Cl)c2F)ccc1Cl 95733431 HGQDZZHWKNPFAF-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CC[C@H](N[C@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 95983700 ICEOCUNRNWTVGU-AEFFLSMTSA-N 321.468 5.419 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)o1 224019334 DQAQOPVMKAQOOK-UHFFFAOYSA-N 323.436 5.531 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 5540799 OQOCSNDLSOYOPU-UHFFFAOYSA-N 321.807 5.568 0 40 DKAB O=C(CCCSc1ccccc1)Nc1cccc2ccccc12 6885464 WKSAPEFIUOCDGC-UHFFFAOYSA-N 321.445 5.351 0 40 DKAB Cc1cccc(-c2nnc([C@H](C)Sc3ccc(C)c(C)c3)o2)c1 26470387 FRSRDAKKUHJUIX-HNNXBMFYSA-N 324.449 5.515 0 40 DKAB Cc1ccc2oc(/C=C/C(=O)Nc3ccc(C(C)C)cc3)cc2c1 67339666 KAWWFNCULYOLSI-PKNBQFBNSA-N 319.404 5.517 0 40 DKAB Cc1ccccc1NCc1cccc(OCc2cccc(F)c2)c1 409116847 LZWFEBJRMWBTKT-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCSc1c(-c2ccc3ccccc3n2)cnc2ccccc12 173048 RQGOQXDJTFVNLW-UHFFFAOYSA-N 316.429 5.562 0 40 DKAB Cc1ccc(C)c(C(=O)Nc2ccccc2Cc2ccccc2)c1 3326813 OWXCDFIXJGQSJM-UHFFFAOYSA-N 315.416 5.147 0 40 DKAB C(=C/c1nc2ccccc2nc1-c1ccccc1)\c1ccccc1 4900584 CUNYQVMTTZFIMD-FOCLMDBBSA-N 308.384 5.467 0 40 DKAB O=[P@@]1(Cc2ccccc2)C(c2ccccc2)=C(O)[C@H]2CCC[C@@H]21 5340486 XKIFXNUSVOUXOU-IUKKYPGJSA-N 324.360 5.659 0 40 DKAB C[C@H](NCC[C@@H](c1ccccc1)c1ccco1)c1ccccc1 2296521 IXTPHWBYQLBLAU-PXNSSMCTSA-N 305.421 5.152 0 40 DKAB Cc1cc(Nc2ccc(Cl)c(Cl)c2)c2cccc(C)c2n1 5593383 GKEAAEOINNJZDX-UHFFFAOYSA-N 317.219 5.902 0 40 DKAB Cc1ccc(S/C=C/c2ccc(Br)cc2)cc1 18195200 MNAPQTKGIXBKQD-ZHACJKMWSA-N 305.240 5.521 0 40 DKAB Cc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1C 51354161 QHMXZUVMJATCPZ-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)sc2c1 94567 OSKQAGULEWUANW-UHFFFAOYSA-N 324.449 5.256 0 40 DKAB Cc1nc2ccccc2c(=S)n1-c1cccc(C(F)(F)F)c1 258491 DCNJOZOPNHAGEH-UHFFFAOYSA-N 320.339 5.082 0 40 DKAB CCCC[C@@H](CC)CC[C@@H](C)OC(=O)c1ccc(Cl)cc1 1586588 QCCQNTMNOKMXCE-HUUCEWRRSA-N 310.865 5.882 0 40 DKAB CCc1ccc(O[C@H](C)CNc2cc(Cl)ccc2C)cc1 19738086 RKTKGASALRONLZ-CQSZACIVSA-N 303.833 5.090 0 40 DKAB Cc1cccc(Oc2ccc(N)c(Oc3cccc(C)c3)c2)c1 26892187 RMUHXZZVCRVOKY-UHFFFAOYSA-N 305.377 5.470 0 40 DKAB Fc1ccc(-n2ncc(-c3ccccc3)c2-c2ccccc2)cc1 26897139 GZGKIGYPLVMMPO-UHFFFAOYSA-N 314.363 5.345 0 40 DKAB Fc1ccc(N[C@H]2CCCc3c2[nH]c2ccc(Cl)cc32)cc1 38342012 VOOOBNBNHICISG-KRWDZBQOSA-N 314.791 5.450 0 40 DKAB CC(C)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1 72331629 IBFBRBDXDVMFNS-UHFFFAOYSA-N 322.235 5.047 0 40 DKAB CCc1ccc(N(C(=O)OC(C)(C)C)c2cc(C)ccn2)cc1 199716361 KECYCIPFCBFYNO-UHFFFAOYSA-N 312.413 5.026 0 40 DKAB CCCCc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1 225704609 XZVSMGSJFZYUOM-UHFFFAOYSA-N 319.807 5.003 0 40 DKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1 383581 FJTSXFOOZZVHSH-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB FC(F)(F)c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1 385301 WJRGLQPIRHJKKZ-UHFFFAOYSA-N 324.689 5.076 0 40 DKAB CCCCCCN(CCCCCC)c1ccc(C(=O)O)cc1 2555794 HFSILWPEYUZTCM-UHFFFAOYSA-N 305.462 5.352 0 40 DKAB CC(C)CC[C@H](CCNCc1ccc(F)cc1)c1ccco1 5246776 SARJKJCEQJOWSU-QGZVFWFLSA-N 303.421 5.118 0 40 DKAB O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)NC1CCCCC1 5567105 FPMRFZVPECHTQE-UHFFFAOYSA-N 321.635 5.101 0 40 DKAB COc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1 7276240 DKMSCBJZTHLVRV-UHFFFAOYSA-N 305.377 5.100 0 40 DKAB CCc1ccc2oc(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 14257939 OSPPLOGRWSERJM-UHFFFAOYSA-N 322.408 5.042 0 40 DKAB CC(C)=CCC[C@]1(C)Oc2cccc(O)c2[C@@H]2O[C@H](C)CC[C@H]21 257266502 MDGWXPYVDGGBIM-IONDEXAJSA-N 316.441 5.146 0 40 DKAB Fc1ccc(CSc2nc3ccccc3o2)c2ccccc12 33397 HEFFHWKVFXCAIQ-UHFFFAOYSA-N 309.365 5.412 0 40 DKAB Cc1ccc(Cl)cc1Nc1ncnc2c1oc1ccccc12 3283821 DVFSDUNXTKVTET-UHFFFAOYSA-N 309.756 5.081 0 40 DKAB CC[C@@H](C)c1ccccc1OCCNc1ccccc1C(C)C 19738315 YIRCJRCRXDWLEP-QGZVFWFLSA-N 311.469 5.814 0 40 DKAB Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(C)[nH]3)o2)cc1 95468309 ZAJCBIHFNXUHHT-UHFFFAOYSA-N 314.388 5.621 0 40 DKAB c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@@H]3CCCC1 1293447 YWYLDQOXACQSKT-LJQANCHMSA-N 308.469 5.060 0 40 DKAB CC[C@H]1CCCCN1C(=O)c1sc2cc(C)ccc2c1Cl 2754773 JPYDAZXDVFXZIN-LBPRGKRZSA-N 321.873 5.268 0 40 DKAB CC[C@@H]1C[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3102268 PEDIXGNKLQQYHF-GHMZBOCLSA-N 314.256 5.394 0 40 DKAB Cc1ccc([C@H](CCN[C@H](C)c2ccccc2)c2ccco2)cc1 4041043 AYTJUZWKPKBBCT-NQIIRXRSSA-N 319.448 5.461 0 40 DKAB biogenic CCCC[C@H](CC)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 6757080 HGDRATYEPIQUKT-JTQLQIEISA-N 321.770 5.514 0 40 DKAB Cc1ccc(/N=c2\cc(-c3ccccc3)oc3ccccc23)cc1 17160337 GBOFKEUYLWUOBI-BSYVCWPDSA-N 311.384 5.641 0 40 DKAB CC[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1C 20536316 LFVROOAAJAGTIK-KRWDZBQOSA-N 316.832 5.230 0 40 DKAB CC(C)(C)NCc1nc(-c2cc(Cl)ccc2Cl)cs1 53295824 YCTCIZMJRKETBG-UHFFFAOYSA-N 315.269 5.005 0 40 DKAB in-vitro Clc1cccc(-c2csc(Nc3ccccc3Cl)n2)c1 67321857 RUVONIYSTZASOF-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB COc1c(Cl)cc(-c2nc3cc(C)cc(C)c3o2)cc1Cl 216734815 AREMGUVUIQFSKR-UHFFFAOYSA-N 322.191 5.427 0 40 DKAB C/C(Cl)=C\Cc1c(C)nc2c(Cl)cccc2c1Cl 345819 QCVAVINQHHPNLO-SOFGYWHQSA-N 300.616 5.535 0 40 DKAB C=CC(=O)N1c2ccccc2[C@@](C)(c2ccc(C)cc2)CC1(C)C 2255768 CNIJIQYQIVYVMM-JOCHJYFZSA-N 319.448 5.002 0 40 DKAB Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)c1 6652132 QXWGQJZFXSSYOR-LBPRGKRZSA-N 322.235 5.101 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)cc(C)c1 8382854 LJRLKITUJDMLQI-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2cccc(Cl)c2)c1 13931183 WMAMRHAIZAVWNK-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB Cc1ccc2nc(Nc3nc4cc(C)c(C)cc4o3)sc2c1 57352862 HWJUJYOLAURQSB-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB Cc1nc2cc(C(=O)Nc3cccc4ccccc34)ccc2s1 408980817 XYWNRANJKMPHAF-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB C[C@H](CC(=O)c1cc(Cl)cc(F)c1Cl)CC(C)(C)C 575360854 QJBKIXAROOPMIM-SECBINFHSA-N 305.220 5.778 0 40 DKAB CC1=C/C(=C(/CCN(C(C)C)C(C)C)c2ccccc2)[C](O)C=C1 1560404566 FAOQSARLRCEBOO-UHFFFAOYSA-N 324.488 5.370 0 40 DKAB c1ccc(Nc2nc3ccccc3nc2Nc2ccccc2)cc1 500281 DUNUJOGNOJENGT-UHFFFAOYSA-N 312.376 5.117 0 40 DKAB CCCN(CCC)C(=O)c1cc2sc3ccccc3c2s1 1412563 WQXKGPRCDULLHD-UHFFFAOYSA-N 317.479 5.378 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccc3ccccc3c2)c(Cl)c1 5611873 JWCUZLVOYKYDBX-UHFFFAOYSA-N 309.796 5.362 0 40 DKAB Clc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1 6399959 DWOBAAZEPJQTNQ-UHFFFAOYSA-N 315.803 6.222 0 40 DKAB C[C@@H](c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 6437479 QAIIXGKSSGKVOU-HNNXBMFYSA-N 310.481 6.139 0 40 DKAB Cc1ccccc1NC(=O)C1[C@H]2CC/C=C/CC/C=C\CC[C@@H]12 16133891 ZXYIWDOTGHMCAS-FISOCWQOSA-N 309.453 5.262 0 40 DKAB Cc1cccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1C 21595702 MGQLNZALGRYFNG-WYMLVPIESA-N 317.388 5.215 0 40 DKAB CC(C)=C[C@H]1[C@H](C(=O)Nc2c(C)cc(C)cc2Cl)C1(C)C 32843317 HZKLFJLUDBSVFC-DZGCQCFKSA-N 305.849 5.134 0 40 DKAB Clc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 67321862 ZQFFQYCPVHPXMK-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB Cc1ccc(COc2cccc(CNc3ccc(C)cc3)c2)cc1 106974264 ZKSDHXWUFNXQPD-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB O[C@@H](c1cccc(Cl)c1)c1ccc2c(c1)oc1ccccc12 226296652 HIMBLPZPQRWFAO-IBGZPJMESA-N 308.764 5.321 0 40 DKAB CC(C)c1ccc(NC(=O)c2csc3c2CC[C@H](C)C3)cc1 540043 FVLVIDMHFBHHIO-ZDUSSCGKSA-N 313.466 5.249 0 40 DKAB CC[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4403820 BOZVXNYLOGJCKG-YKXHTNLXSA-N 304.474 5.430 0 40 DKAB Cc1cc(OCc2ccc(Cl)cc2Cl)nc2ccccc12 12531410 ORCQKXAGIQDHRO-UHFFFAOYSA-N 318.203 5.429 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 16399009 CZPZXNQLAWYWLP-WOSRLPQWSA-N 307.821 5.247 0 40 DKAB c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 34020110 OJBSYCMUWONLAE-UHFFFAOYSA-N 321.423 6.823 0 40 DKAB CCCCCCc1ccc(C(=O)c2cncc3ccccc23)cc1 45028903 NHYKKRWVHWTOJR-UHFFFAOYSA-N 317.432 5.589 0 40 DKAB Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1Cl 73740046 YTGGMLZWXIELGQ-UHFFFAOYSA-N 318.807 5.654 0 40 DKAB Cc1ccc2nc(-c3ccc(-c4ccccc4Cl)o3)[nH]c2c1 85345277 KOCVIMXJOSIUGY-UHFFFAOYSA-N 308.768 5.452 0 40 DKAB CC1(C)CCC(C)(C)[C@@H]2C[C@@H]3[C@@H](C[C@@H]21)C(C)(C)CCC3(C)C 104084092 LORJEADLZBAUQY-TVFCKZIOSA-N 304.562 6.937 0 40 DKAB CCSc1ccccc1NC(=O)c1ccccc1SCC 219648529 MGCOKDBCGBHABO-UHFFFAOYSA-N 317.479 5.163 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361456 GQSKWUGPCIKZBL-SNVBAGLBSA-N 306.755 5.758 0 40 DKAB FC(F)c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 575629271 OEVABGFMFCAZKK-UHFFFAOYSA-N 322.152 5.535 0 40 DKAB O=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 1612278 HIHNQYHPOUWQMM-UHFFFAOYSA-N 323.395 5.624 0 40 DKAB CC(=O)c1ccc([C@@H]2CCC[C@H]2c2ccc(C(C)=O)cc2)cc1 4900460 IDNMKLUQPYDQOL-SFTDATJTSA-N 306.405 5.143 0 40 DKAB CCc1ccccc1NC(=O)c1cccc(Oc2ccccc2)c1 7724249 MEKUEMONANXZDZ-UHFFFAOYSA-N 317.388 5.294 0 40 DKAB CC(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CC2)cc1 7989316 PDLNKSGTSKVSRY-UHFFFAOYSA-N 308.425 5.007 0 40 DKAB Clc1ccc2nc(-c3ccc(Br)cc3)sc2c1 73638921 NLYNSIRDWKIWIE-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB Cc1cc(-n2cccc2)cc2nc(-c3ccc(C(C)C)cc3)oc12 226246504 ICNDSRVNSWQKPJ-UHFFFAOYSA-N 316.404 5.717 0 40 DKAB CCNc1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1 226284199 CNXYTVMLZBDYGX-UHFFFAOYSA-N 322.795 5.733 0 40 DKAB Cc1ccc(C2SCc3cc(C)c(C)cc3CS2)cc1 2158991 XUXLPABAIUCKPI-UHFFFAOYSA-N 300.492 5.791 0 40 DKAB Clc1ccc(N2N=C(c3ccccc3)[C@H]3CCCC[C@@H]32)cc1 4146962 ALUWDEKZYMRAJD-ROUUACIJSA-N 310.828 5.123 0 40 DKAB Clc1ccc(/C=C\c2nc3ccccc3s2)cc1Cl 6003737 XCPIFYWAYGORLC-VURMDHGXSA-N 306.217 5.774 0 40 DKAB CCCOc1ccc(C(=O)Nc2ccccc2[C@H](C)CC)cc1 6265024 BAEHSNYHKOPRQR-OAHLLOKOSA-N 311.425 5.241 0 40 DKAB CC[C@H](C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 6713343 OJIWHVGWEOZPGK-LBPRGKRZSA-N 318.873 5.662 0 40 DKAB Cc1ccc(-c2nc(CN3CCC[C@@H]3c3ccsc3)co2)cc1 48287077 XWAQAEDZCIRHGV-GOSISDBHSA-N 324.449 5.049 0 40 DKAB CC(C)(c1ccccc1)c1ccc(Oc2ccc(C=O)o2)cc1 72228405 XMSDRJYQQZHBTJ-UHFFFAOYSA-N 306.361 5.210 0 40 DKAB CCCCN(CCCC)c1ccc2c(c1)[C@@H](O)c1ccccc1-2 1724492 HTZFBMIAQOLIMU-NRFANRHFSA-N 309.453 5.155 0 40 DKAB Cc1nc(Nc2ccc(Cl)cc2)c2oc3ccccc3c2n1 5255288 GEMVLPCVMUOIDP-UHFFFAOYSA-N 309.756 5.081 0 40 DKAB Cc1c(Cl)cccc1NC(=O)c1cc(Cl)cc(Cl)c1 14495183 IFAWZUVCPCXRFP-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB C/C=C/c1ccc2oc(-c3ccc(OC)c(OC)c3)c(C)c2c1 49181211 HKMQKWZDPMJSBO-AATRIKPKSA-N 308.377 5.459 0 40 DKAB biogenic,in-vitro Cc1cccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)c1 193700 UFTKKYORUVESDT-UHFFFAOYSA-N 317.498 5.007 0 40 DKAB C[C@H](c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1572790 QAIIXGKSSGKVOU-OAHLLOKOSA-N 310.481 6.139 0 40 DKAB CC1=CC[C@@H](C(=O)OCc2ccc(Oc3ccccc3)cc2)CC1 5416341 IMYYKYWOIMKKQR-GOSISDBHSA-N 322.404 5.269 0 40 DKAB CCCCCCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1 5951212 HVYCXHFMWPHQLU-UHFFFAOYSA-N 311.425 5.206 0 40 DKAB CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(C)c2C)cc1 6319434 LDSWVCRXWFDWEW-CYBMUJFWSA-N 312.482 5.626 0 40 DKAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)c1 10542741 VMMIETHLLXRASG-GFCCVEGCSA-N 322.235 5.101 0 40 DKAB Cc1ccc([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 59351139 YGRAQUKESLLCBG-INIZCTEOSA-N 309.453 5.092 0 40 DKAB C[C@@H]1[C@@H]2C[C@H](C[C@H]1B(Cl)[C@@H]1C[C@@H]3C[C@H]([C@@H]1C)C3(C)C)C2(C)C 599389505 PSEHHVRCDVOTID-YVFUJYSISA-N 320.757 6.361 0 40 DKAB Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1C 2652653 KFEKPYWFZHKIQO-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB OC1(c2ccc(Cl)cc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4900480 JURZIEQMPUPRTR-ZWRCUJBNSA-N 304.861 5.154 0 40 DKAB O=C(Nc1cccc2ccccc12)N1CCC[C@@H]2CCCC[C@H]21 16544928 MHCOHYXYJAQEBM-QFBILLFUSA-N 308.425 5.026 0 40 DKAB CC[C@H](CNc1ccccc1OC(C)C)Oc1ccc(C)cc1 19737482 WGBZHUBWTLQBDI-QGZVFWFLSA-N 313.441 5.052 0 40 DKAB Cc1ccc([C@H](C)NCc2ncc(-c3ccccc3)s2)s1 92374341 IHFSHKXSDUTSNS-ZDUSSCGKSA-N 314.479 5.031 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@@H]1CC(F)(F)C2 257346135 RRNYLJMGACOQAW-KCGIUVKQSA-N 310.428 5.234 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1ccc(Cl)cc1Cl 2517615 JTBWXUZZTAGWJP-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB C[C@@H](c1ccccc1)[C@@H](c1ccccc1)[S@@](=O)c1ccccc1 3132670 RMVOZLOQJXBSQX-JWNTYJGQSA-N 320.457 5.339 0 40 DKAB O=C(Nc1ccccc1)n1c(-c2ccccc2)cc2ccccc21 8381638 IMBYUFJICLEFRG-UHFFFAOYSA-N 312.372 5.389 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)cc1C 226246567 QNHNZIUSSNCKST-UHFFFAOYSA-N 302.377 5.211 0 40 DKAB Cc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1Br 575362397 YRALEACHHVQCMN-LLVKDONJSA-N 311.263 5.403 0 40 DKAB O=C1O/C(=C\c2ccc(-c3ccccc3Cl)o2)c2ccccc21 3125461 WJLOZZZIZMLBBM-WQRHYEAKSA-N 322.747 5.269 0 40 DKAB Cc1nc(Oc2ccc(C)c(C)c2)c2c3c(sc2n1)CCCC3 3267546 PMOILVQHWBRVHI-UHFFFAOYSA-N 324.449 5.288 0 40 DKAB C[C@H](Nc1ncnc2sccc12)c1ccc(Cl)cc1Cl 3430403 WYTOPJFHAUONSZ-QMMMGPOBSA-N 324.236 5.171 0 40 DKAB CC[C@H](C)Nc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72213438 LFUBPJPQQYSGGT-PXNSSMCTSA-N 323.484 5.019 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(F)c(F)cc1F 95916048 BVLOOSOYAHQUDG-UHFFFAOYSA-N 312.290 5.002 0 40 DKAB CCC[C@H]1CC[C@H](C2CCC(c3ccc(F)c(F)c3)CC2)CC1 584578758 FSWZOZXLWVWJAH-MJYONLJCSA-N 320.467 6.845 0 40 DKAB CCCC[C@@H](CC)CC[C@@H](CC(C)C)OC(=O)c1ccccc1 1562400 KXPJSCYFAWWFCT-QUCCMNQESA-N 318.501 6.255 0 40 DKAB CN(C)Cc1ccccc1C=C(c1ccccc1)c1ccccc1 1713601 WJEVEXRAINOGTB-UHFFFAOYSA-N 313.444 5.337 0 40 DKAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1C 4151765 QZUQEOZYJXSXRO-UHFFFAOYSA-N 315.372 5.455 0 40 DKAB CCCCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 7261317 JCOHRFGFJWEUKY-UHFFFAOYSA-N 312.240 5.533 0 40 DKAB C[C@H]1CCC[C@H](C)N1Cc1ccc2oc(-c3ccccc3)nc2c1 216789226 IOMMUDRVBGGJGC-HOTGVXAUSA-N 320.436 5.258 0 40 DKAB Cc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1C 1006283 DNYULQLMOGMZRF-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB Cc1ccc(Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1 3345031 LDPKLVPVYLSDSK-UHFFFAOYSA-N 309.409 5.306 0 40 DKAB CC(C)c1ccc(/C=C/c2nc(-c3cccs3)cs2)cc1 6048976 XWVXYLGCPCZJLV-JXMROGBWSA-N 311.475 6.165 0 40 DKAB O=C(Nc1cccc2ccccc12)c1cc(Cl)cc(Cl)c1 14784514 RMBKVFBPKSMYCX-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CC=CCC1 23200091 JMPMBKQDEGDDDQ-HNNXBMFYSA-N 309.434 5.133 0 40 DKAB CCN1CCCC[C@H]1c1cccnc1SC1CCCCC1 72217318 GUPPCIXMCNMNHG-KRWDZBQOSA-N 304.503 5.053 0 40 DKAB CCOc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1C 85397358 SOJHHUAPSZPKCX-UHFFFAOYSA-N 324.449 5.075 0 40 DKAB Cc1cc(Cl)ccc1C(=O)c1ccc(-c2ccccc2)cc1 95916478 CXSXXRIMOZSNOP-UHFFFAOYSA-N 306.792 5.546 0 40 DKAB CC(C)c1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1 226295976 BEDWMSZVHNJZIO-UHFFFAOYSA-N 313.400 5.870 0 40 DKAB Cc1ccc2c(-c3oc4ccc(F)cc4c3C)cc(=O)oc2c1C 490236 HSSHTGIVOCSDOT-UHFFFAOYSA-N 322.335 5.271 0 40 DKAB biogenic Cc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccccc1 1463246 LTGJTXXOTGJMBI-GOSISDBHSA-N 319.433 5.134 0 40 DKAB Cc1cc(Cl)cc(C)c1NC(=O)Nc1ccc(Cl)cc1 6922085 YKIKISZZMLMRLZ-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@]5(CC[C@@]43C)CS5)[C@H]1CCC2=O 14904296 KSPZUKSBROMILS-PLOHHTLVSA-N 318.526 5.084 0 40 DKAB biogenic CC[C@@H](CNc1ccc(OC(C)C)cc1)Oc1cccc(C)c1 19738260 CTDFYAAWRJRRPL-SFHVURJKSA-N 313.441 5.052 0 40 DKAB c1ccc(C2O[C@@H](c3ccccc3)C[C@H](c3ccccc3)O2)cc1 59370897 JISOWUQFKXKMNL-NHCUHLMSSA-N 316.400 5.605 0 40 DKAB Fc1cccc(-c2nc(Cl)cc(-c3ccc(Cl)cc3)n2)c1 78401265 JQHDMWMTSDSEIZ-UHFFFAOYSA-N 319.166 5.257 0 40 DKAB Cc1cc(C)c(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1C 225650149 LGLIXIGMXUCCAM-GOSISDBHSA-N 323.480 5.098 0 40 DKAB C[C@H]1[C@@H]2C[C@H](C[C@H]1B(Cl)[C@@H]1C[C@H]3C[C@H]([C@@H]1C)C3(C)C)C2(C)C 245219529 PSEHHVRCDVOTID-ISXUHCHDSA-N 320.757 6.361 0 40 DKAB CC[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257346076 QFAZPEDTIVADJB-OGZRJVFESA-N 304.518 5.416 0 40 DKAB CC[C@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 1572785 QNAPXTXFAOYBQN-GOSISDBHSA-N 324.508 6.529 0 40 DKAB in-vitro CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 2081714 JAQBTCBGDZYAEZ-YBYKNVHQSA-N 321.464 5.975 0 40 DKAB Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 3159913 CHZGNEWPCGRPME-UHFFFAOYSA-N 323.006 5.675 0 40 DKAB CC[C@H](C)N(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC 6440648 ZXWVYMCDDIUYPA-ROUUACIJSA-N 323.480 5.244 0 40 DKAB Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)(C)C)c3)nc2c1 14257955 PTQSFKRMXPBKKQ-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 20494404 BTSHSDGWBZUQTQ-QGZVFWFLSA-N 315.416 5.153 0 40 DKAB CCCCn1c(C)c(CNCCC)c2cc(OC(C)C)ccc21 223766781 UNUIPQSGPJUOLO-UHFFFAOYSA-N 316.489 5.037 0 40 DKAB Cc1ccc(Cn2c3ccccc3c3cc(C=O)ccc32)c(C)c1 3127351 ADMZFMADNMEIEP-UHFFFAOYSA-N 313.400 5.272 0 40 DKAB O=[P@]1(Cc2ccccc2)C(c2ccccc2)=C(O)[C@H]2CCC[C@@H]21 5340489 XKIFXNUSVOUXOU-BSRJHKFKSA-N 324.360 5.659 0 40 DKAB COc1ccc(/C=C/c2nc(-c3ccc(C)cc3)cs2)cc1 5559216 RUYCZYPAHWGIHT-KPKJPENVSA-N 307.418 5.298 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccccc1C(F)(F)F 7264158 QAEKJASZXYFFSZ-UHFFFAOYSA-N 321.342 5.390 0 40 DKAB Fc1ccc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc1 7524634 LQFJQQYBMJIRCM-UHFFFAOYSA-N 315.775 5.029 0 40 DKAB CCCCCCc1c(C)nc2ccc(C)cc2c1Br 13282820 JDXZZFKSIUHTCU-UHFFFAOYSA-N 320.274 5.737 0 40 DKAB Cc1ccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C)c1 33665339 PEUISKAPGNSLNT-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB CCCC[C@@H](CC)CNC(=O)CCc1ccc(C(C)(C)C)cc1 40995562 KRPDKQHXKRMKMH-QGZVFWFLSA-N 317.517 5.249 0 40 DKAB CCSc1ccccc1NC(=O)CCc1ccccc1Cl 220017854 POKJBEMVPLNSGP-UHFFFAOYSA-N 319.857 5.023 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)Nc1ccc(Cl)cc1)C2 221960461 SGWSIGFLUHZPJZ-YLVFBTJISA-N 307.821 5.103 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[C@H](C)c1ccccc1 245239444 IYJGFAJKVHCJFH-JFRXWTBNSA-N 302.458 5.184 0 40 DKAB CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 253497848 QRRJQHVSHGOFLL-BUAHTRFOSA-N 318.501 5.351 0 40 DKAB Cc1cc(C)cc(Oc2nc(C(F)(F)F)nc3ccccc23)c1 1387554 GLUSVUBHNLVTES-UHFFFAOYSA-N 318.298 5.058 0 40 DKAB Cc1cc(N2CCCCC2)nc2ccc(Cc3ccccc3)cc12 1683241 SXZFGNDBGSAWFF-UHFFFAOYSA-N 316.448 5.124 0 40 DKAB CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc1 2383664 CVYLSLRIZOMKMN-NTEUORMPSA-N 321.464 5.660 0 40 DKAB CC(C)c1ccccc1NC(=O)CSc1ccccc1Cl 3216325 LXNXJATXAWABSV-UHFFFAOYSA-N 319.857 5.194 0 40 DKAB CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 4939772 WNRSFNNJLXMWQG-HXUWFJFHSA-N 308.469 5.012 0 40 DKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)CC(C)C 9141016 QPTAJDQYAZMGCG-UHFFFAOYSA-N 324.449 5.256 0 40 DKAB c1ccc(Sc2ncnc3sc(-c4ccccc4)cc23)cc1 15346350 QPISYXXWIFJQBJ-UHFFFAOYSA-N 320.442 5.510 0 40 DKAB C[C@H](NC(=O)c1ccc(Cl)s1)c1cccc2ccccc12 15741579 SQOHEBVSTSLHGY-NSHDSACASA-N 315.825 5.046 0 40 DKAB Cc1cccc(C)c1OCc1nc2cc(Cl)c(Cl)cc2[nH]1 31943992 IJHHJIPMICTATE-UHFFFAOYSA-N 321.207 5.066 0 40 DKAB Clc1cccc(CSc2ccc(-c3cccs3)o2)c1 35682624 FXXNWLNSUAOXJF-UHFFFAOYSA-N 306.839 5.954 0 40 DKAB CCOc1ccccc1Nc1cc(C)c2cc(C)cc(C)c2n1 41127806 RBXFEZRRALLHMO-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB CCCCCCc1ccc(C(=O)CCCCCCC(=O)O)cc1 43214138 DAHQMJPHPSNGJN-UHFFFAOYSA-N 318.457 5.417 0 40 DKAB CSc1cccc(NC(=S)Nc2ccc(C)cc2Cl)c1 71761392 VYXXJYNZMZADQI-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB CCCCc1ccc(OCc2ccc(Br)cc2)cc1 95915497 SRCFMSSWODFPGF-UHFFFAOYSA-N 319.242 5.371 0 40 DKAB CSc1cccc(NC(=O)CCc2cccc3ccccc23)c1 222664361 ZAQWAQKQZAPYGH-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB COc1cc(C(=O)CCC2CCCC2)c(Cl)cc1Cl 575361400 AKRKLPUBAZGEOQ-UHFFFAOYSA-N 301.213 5.155 0 40 DKAB Cc1cccc(Nc2c3c(nc4ccccc24)CCCCC3)c1 1612112 KBJMBDBIYWQHOE-UHFFFAOYSA-N 302.421 5.556 0 40 DKAB CC[C@@]1(C)C[C@@](CCN[C@H](C)c2ccccc2)(C(C)C)CCO1 2110731 TWAQDSARJYWGDY-GIVPXCGWSA-N 317.517 5.349 0 40 DKAB Cc1ccc(-c2ncc(COc3ccc4c(c3)CCC4)s2)cc1 12462080 OOBVIVGHULFREM-UHFFFAOYSA-N 321.445 5.186 0 40 DKAB CC(C)=CC[C@]1(C)O[C@@H](c2ccc(C)cc2)[C@H]2C[C@@H]1CC=C2C 12658336 WGPVZCWLQOOYBU-CMOCDZPBSA-N 310.481 6.154 0 40 DKAB O=C(C[C@@H]1C=CCC1)Nc1ccccc1Sc1ccccc1 23200180 SSHREQWGRSTVQZ-OAHLLOKOSA-N 309.434 5.133 0 40 DKAB Cc1ccccc1COc1cccc(CNc2ccccc2)c1 35287345 DEEDWEYFSJUBOM-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB O=C(Nc1ccccc1Cl)Nc1ccccc1C(F)(F)F 44844931 UVUHXPGHUPGBKX-UHFFFAOYSA-N 314.694 5.003 0 40 DKAB C=C1c2c(Cl)cccc2C(CC)(CC)c2cccc(Cl)c21 1728126 PHDVOOYMDABXGQ-UHFFFAOYSA-N 317.259 6.474 0 40 DKAB CC[C@@H](c1ccc(OC)cc1)N(CC)c1ccc(Cl)cc1 2035252 WOOQOVPBJRNYAK-SFHVURJKSA-N 303.833 5.326 0 40 DKAB Cc1cccc(Oc2ccccc2NC(=O)c2ccc(C)s2)c1 8325124 FBKUAWYJPBIZBF-UHFFFAOYSA-N 323.417 5.410 0 40 DKAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 8475598 WDZDWNKHBXCRSJ-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1Cl 37377533 LFQYMKQNORNDOG-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB Cc1noc(C)c1CN(C1CC1)[C@H](C)c1ccc2ccccc2c1 58202661 RSACCLYVKSRBMT-OAHLLOKOSA-N 320.436 5.170 0 40 DKAB C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 77312587 PETCQLIYOLSRPS-NDMLHFCBSA-N 302.502 5.336 0 40 DKAB in-vitro Cc1cc(C)c2nc(-c3ccc(-c4ccc(Cl)cc4)o3)[nH]c2c1 85345296 FLLLJJXJMIXULS-UHFFFAOYSA-N 322.795 5.760 0 40 DKAB COc1ccc2ccccc2c1CNc1ccc(C)c(Cl)c1 106971748 XXMNFSWVHMGFFM-UHFFFAOYSA-N 311.812 5.422 0 40 DKAB Cc1ccc(C(=O)n2c3c(c4cc(Cl)ccc42)CCCC3)cc1 227158279 WYHCCHGFNIFRNF-UHFFFAOYSA-N 323.823 5.170 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cc(C(F)(F)F)ccc1Cl 394825448 VSNVAIWLFXEUJE-SNVBAGLBSA-N 306.755 5.758 0 40 DKAB CC(C)(C)c1csc(Nc2cccc(C(F)(F)F)c2)n1 1040736 RZKMLKOMYFYQIR-UHFFFAOYSA-N 300.349 5.203 0 40 DKAB Cc1ccc(C(C)C)c(OC(=O)Nc2cccc3ccccc23)c1 1665709 JXDUPHZQYZPGDN-UHFFFAOYSA-N 319.404 5.883 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)CCc1c[nH]c2ccccc12 7737850 JRSWSWLYHCCOGG-UHFFFAOYSA-N 320.436 5.037 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 13789376 KUURRUIBPODROZ-UHFFFAOYSA-N 312.482 5.742 0 40 DKAB Cc1ccc(NC(=S)Nc2c(C)cccc2C(C)C)c(C)c1 13812454 OVQMFEGJXVJUTH-UHFFFAOYSA-N 312.482 5.544 0 40 DKAB Cc1cc(C)c(-c2ccn(-c3c(C)cc(C)cc3C)c2)c(C)c1 16696967 QFJMJIGSFISVJH-UHFFFAOYSA-N 303.449 5.995 0 40 DKAB C[C@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc12 26994842 JLPWXRZETODYFC-HNNXBMFYSA-N 300.405 5.172 0 40 DKAB in-vitro CCN(C(=S)Nc1ccc(C(C)C)cc1)c1cccc(C)c1 72332236 YYHCCHZIFFGPDK-UHFFFAOYSA-N 312.482 5.342 0 40 DKAB CC(C)c1ccc2oc(-c3ccc(Br)cc3)nc2c1 73639073 SEKXRKMAXAYJOX-UHFFFAOYSA-N 316.198 5.381 0 40 DKAB Cc1ccc2nc(NC(=O)c3ccc4ccccc4c3)sc2c1 293824 XZKNLSDOSCCYLV-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC(C)CSc1ccc2c(c1)C(=O)Cc1ccccc1S2 346516 SUAGCLSKRIFQQL-UHFFFAOYSA-N 314.475 5.325 0 40 DKAB Cc1ccc(C(=O)N(Cc2cccs2)c2ccc(C)cc2)cc1 11914637 VUDOJIIAUIPLCZ-UHFFFAOYSA-N 321.445 5.212 0 40 DKAB CCCCC/C=C/C/C=C/C=C\[C@H](O)C/C=C\CCCC(=O)O 95845704 NLUNAYAEIJYXRB-PXSRNNRSSA-N 320.473 5.188 0 40 DKAB in-vitro O=C(CCc1cccc2ccccc12)Nc1cccc(Cl)c1 222657859 BZSABQCDTYJTOW-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB CCCNCc1c(C)n(C(C)C)c2ccc(O[C@@H](C)CC)cc12 223767796 DPOCESUYPQGGMK-HNNXBMFYSA-N 316.489 5.208 0 40 DKAB Cc1cccc(NCc2ccccc2OCc2cccc(F)c2)c1 409116934 MNZLVMBKOIQLSX-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB 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 2557212 WGHVRNVVQRMWRJ-BPSSIEEOSA-N 318.501 5.351 0 40 DKAB CSc1cccc2sc(Nc3ccccc3Cl)nc12 5122854 TXROBSUCAIBKIB-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB CCc1ccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)cc1 7333517 GWGLWNNQXMJNIA-ZROIWOOFSA-N 316.813 5.097 0 40 DKAB C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc(C(C)(C)C)cc1 13648794 ASTQOMIHORBGMH-ZDUSSCGKSA-N 315.844 5.129 0 40 DKAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(Cl)cc2)c1 13931180 DCAFJAMOIMIDSJ-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB Clc1ccc(-c2cc(-c3ccncc3)nc3ccccc23)cc1 32616749 HCKITQUNRPQRQZ-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1Cl 44845170 ZZASENJNVRVCIF-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB Cc1ccc2nc(-c3ccccc3Br)sc2c1 45923430 PQXRIWQFVXNNKS-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB CCCN(c1ccccc1)c1ccc(Br)c(F)c1 95915928 SLVBFLIXQHKGSB-UHFFFAOYSA-N 308.194 5.136 0 40 DKAB CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccccc1 100062193 DIKQXCVHGTUWMD-HTXNQAPBSA-N 314.841 5.122 0 40 DKAB C[C@@H](CC(=O)c1ccccc1OC(F)(F)F)CC(C)(C)C 165252581 TUCPXHKWQZYREO-NSHDSACASA-N 302.336 5.230 0 40 DKAB CCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2)nc1 2266536 SYFPVYIJAGAVGW-UHFFFAOYSA-N 307.481 6.385 0 40 DKAB Cc1ccc(Cl)cc1N[P@](C)(=O)Oc1c(C)cccc1C 3154602 ZINBRHHGASPKMG-OAQYLSRUSA-N 323.760 5.579 0 40 DKAB CC[C@H](CC(C)C)Nc1ccc(N[C@H](CC)CC(C)C)cc1 4715061 UKZGYDMZONDGPW-QZTJIDSGSA-N 304.522 6.160 0 40 DKAB O=C(CCc1ccccc1Cl)Nc1cccc2ccccc12 10457467 TYYZYKBTQHJMKR-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB FC(F)=C(c1ccc(F)cc1)c1ccccc1C(F)(F)F 66055352 YJTNZOKZBRREEL-UHFFFAOYSA-N 302.217 5.500 0 40 DKAB CCCCC/C=C\C/C=C\CCCCCCCCC(=O)OC 71404814 ONAXJAJXYOYNTA-NQLNTKRDSA-N 308.506 6.363 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3cccs3)CC(O)=C12 102622808 QBHVGPKQWXFQQC-GFCCVEGCSA-N 308.406 5.316 0 40 DKAB COc1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sc(C)cc32)cc1 105685750 ZOQNJVDNPLBKAE-SZMVWBNQSA-N 314.450 5.211 0 40 DKAB Clc1ccccc1CSc1ccc(Br)cc1 409179724 SBGIZWSIPKBYCC-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB COc1ccc(-c2ccc(-c3coc4ccccc34)cc2)cc1 2579323 LRMYRNBLULCUTI-UHFFFAOYSA-N 300.357 5.775 0 40 DKAB COc1c(C(C)C)c2c3c4c(c(C)ccc14)CC[C@H]3C(C)(C)O2 14679547 CJIPRXHPKFHPKN-OAHLLOKOSA-N 310.437 5.481 0 40 DKAB biogenic CCCOc1ccc(NC[C@H](CC)Oc2ccccc2C)cc1 19738179 QIQLVXYOJHTXKZ-SFHVURJKSA-N 313.441 5.053 0 40 DKAB Clc1cccc(-c2nc3ccc(Br)cc3s2)c1 73638905 HKUIOHDORAANPZ-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB Clc1ccc(CN[C@H]2CCCc3ccccc32)c(Cl)c1 4688994 WCNPOCSEYVAHPI-KRWDZBQOSA-N 306.236 5.161 0 40 DKAB CC[C@H]1c2cc(C)c(C)cc2N[C@H](Nc2ccc(C)c(C)c2)[C@@H]1C 5569119 BLZFHISQGHOJDJ-JUXOCIIHSA-N 322.496 5.914 0 40 DKAB O=C(O)[C@@H](c1ccccc1)[C@H]1CCCC[C@@H]1C1CCCCC1 5707461 NBIUKSZVUJVMSR-QYZOEREBSA-N 300.442 5.242 0 40 DKAB Cc1cccc(NC(=O)Nc2ccccc2-c2ccccc2)c1 6595079 GPCFOQQYLCBSJO-UHFFFAOYSA-N 302.377 5.306 0 40 DKAB CCCCCCc1ccc(C(=O)c2ccc(Cl)nc2)cc1 45038788 PJIMRMCHSNTKKM-UHFFFAOYSA-N 301.817 5.089 0 40 DKAB Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 69515786 NFNLGMJVIPCUJX-ZDUSSCGKSA-N 319.857 5.076 0 40 DKAB Cc1cccc(-n2c(-c3ccc(Cl)cc3)nc3ccccc32)c1 73739911 VYWYZGHXSLJFGK-UHFFFAOYSA-N 318.807 5.654 0 40 DKAB CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc2c(c1)CCCC2 223134408 GZFNICUCEHSFEV-OAQYLSRUSA-N 321.464 5.063 0 40 DKAB CC(C)(C)c1ccc(C(=S)NCc2ccc(Cl)cc2)cc1 408572530 JIWFCQKPMWJNQO-UHFFFAOYSA-N 317.885 5.103 0 40 DKAB CCC(CC)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360531 IIHXKESKMNIRLP-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB O=C1CCCC[C@H]1[C@H](Nc1ccc(Cl)cc1)c1ccccc1 386593 OIDUARCVRKPECP-IEBWSBKVSA-N 313.828 5.253 0 40 DKAB COC1=C(c2ccccc2)[P@](=O)(Cc2ccccc2)[C@@H](C)C1 1759489 YMHQGCBAOFPSNR-NYHFZMIOSA-N 312.349 5.357 0 40 DKAB CC1=CCC[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)ccc1O 5533876 JSPUCPNQXKTYRO-KQLYMOGASA-N 314.469 5.439 0 40 DKAB CSc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1 7466139 NFXUKOOAZQOPSI-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)c1C 585162592 VZJYFAZDSQEGOH-RKOIICJPSA-N 323.480 5.571 0 40 DKAB CC(C)=C[C@H]1[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)C1(C)C 1597890 OOJJFZLKFZGOLF-WMZOPIPTSA-N 300.442 5.262 0 40 DKAB COc1ccc(/C(=C(/c2ccc(OC)cc2)C2CC2)C2CC2)cc1 1665594 WQLXJKNXCMRHHS-QURGRASLSA-N 320.432 5.435 0 40 DKAB CCCCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 1893477 NDAGXCOJZFKABX-UHFFFAOYSA-N 322.404 5.337 0 40 DKAB CCCCCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2081644 NBNKFUJKTHIENJ-UHFFFAOYSA-N 322.861 5.372 0 40 DKAB Cc1cccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1 2650813 HUBDCFZNSDOZNI-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB CCCCC1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 4677150 YQPNSDCAGXABDO-UHFFFAOYSA-N 302.393 5.340 0 40 DKAB C(=C1\CCc2cc3c(nc21)C(=C1CCCC1)CC3)\c1ccccc1 4901990 LZAKXZDNBIHQPZ-NBVRZTHBSA-N 313.444 5.842 0 40 DKAB CCc1c(C)sc2[nH]c(-c3ccccc3C)nc(=S)c12 13534285 UHIUAZHMOSJOCF-UHFFFAOYSA-N 300.452 5.200 0 40 DKAB CCCCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1 13617811 UVGWYVPKPSASLT-MRCUWXFGSA-N 322.477 5.558 0 40 DKAB Cc1ccc2nc(-c3ccc(Br)cc3)sc2c1 45923472 RBCZTJJCNGLDQQ-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB Cc1ccc2nc(Nc3nc4ccc(C)c(C)c4o3)sc2c1 57352861 FVJKOAKVSKCOFH-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(F)c(F)c2)CC1 299888283 CYYVLUMVSIWIPQ-HDJSIYSDSA-N 310.384 5.257 0 40 DKAB C[C@@H](CC(=O)c1ccc(OCc2ccccc2)cc1)CC(C)(C)C 575357737 NNTVMUCQFDHQDP-KRWDZBQOSA-N 324.464 5.911 0 40 DKAB COc1cccc2c(C)c(CC=C(Cl)Cl)c(Cl)nc12 494712 SOBBYSIMOJYSPB-UHFFFAOYSA-N 316.615 5.067 0 40 DKAB CCCCCOc1ccc2c(C)c(CCC(C)C)c(=O)oc2c1 2221785 ONGZXSKETIYJNF-UHFFFAOYSA-N 316.441 5.259 0 40 DKAB CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1 3122296 IIUKMJRZSNCGJK-UHFFFAOYSA-N 320.473 5.107 0 40 DKAB Cc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 3359133 UBYCOTIKCAZRAG-UHFFFAOYSA-N 316.809 5.047 0 40 DKAB Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1C 4812983 VDOLWUSIQYGBNK-UHFFFAOYSA-N 324.427 6.028 0 40 DKAB Cc1cc(C)c(NC(=O)CCc2ccc(C(C)C)cc2)c(C)c1 10331550 JECGBDKJCOJBAK-UHFFFAOYSA-N 309.453 5.307 0 40 DKAB CCCCC[C@@H](Cn1ccnc1)c1ccccc1Br 17106764 VQJIIQOKWSSBBY-AWEZNQCLSA-N 321.262 5.010 0 40 DKAB Clc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1 19925360 POTQMUHEXULPMH-UHFFFAOYSA-N 308.812 5.155 0 40 DKAB CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC 33985615 RIDOSNBWMUADGT-AFSLFLIVSA-N 304.474 5.915 0 40 DKAB in-vitro CC(=O)c1c(Cl)nc2ccccc2c1-c1ccc(Cl)cc1 72314519 KVWBJIKGOQPRGO-UHFFFAOYSA-N 316.187 5.411 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl 106964913 RKBOPABFFVUXSX-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB Cc1ccc2cccc(OCc3ccc(C(F)(F)F)cc3)c2n1 205498720 JFXGYWFFRSIFAK-UHFFFAOYSA-N 317.310 5.141 0 40 DKAB Cc1ccc(CCC(=O)Nc2cccc3ccccc23)cc1C 225571827 UXSJPCHNEWKCDO-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB CCc1cc2ccc(C)cc2nc1SCC(=O)c1ccccc1 413576 IXYVGWQKCOEGKY-UHFFFAOYSA-N 321.445 5.081 0 40 DKAB C(=C/c1ccccc1)\C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 3897604 VCDHRDBQAPBSAF-OFYULWLWSA-N 324.427 5.707 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\CCCCCCC(=O)O 5510396 HOBAELRKJCKHQD-RNCOHGIQSA-N 306.490 6.441 0 40 DKAB in-vitro CCC[C@@H](F)CCCCCCCSCCCCC(=O)O 5841999 WZMTZBLNUCAEPM-OAHLLOKOSA-N 306.487 5.453 0 40 DKAB Cc1ccc2oc(-c3cc(Cl)cc(Cl)c3Cl)nc2c1 45919899 NRHBXPVCFQZYCH-UHFFFAOYSA-N 312.583 5.763 0 40 DKAB FC(F)(F)[C@@H]1CCCN(C2c3ccccc3-c3ccccc32)C1 57552159 HZSFWLIGMYFESD-CYBMUJFWSA-N 317.354 5.031 0 40 DKAB CC(C)Oc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 75289801 OXZWCGKWNTZWFM-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB Cc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 107027427 DTMVHZCVVJVJQD-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB 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@]12C 118924900 KKENXXHGYQAODG-PSENPMMDSA-N 316.529 5.870 0 40 DKAB CC/C=C/C/C=C\C/C=C/CCCCCCCCCC(=O)O 256075747 AHANXAKGNAKFSK-BXPSWRNBSA-N 306.490 6.441 0 40 DKAB c1ccc2c(CSc3nc4ccccc4s3)cccc2c1 36157 YFVKWQCDKIIVGU-UHFFFAOYSA-N 307.443 5.742 0 40 DKAB CNc1ccc(/C=C2\C=Cc3ccccc32)cc1Br 1704776 SJZUDCRSPDTUAH-GXDHUFHOSA-N 312.210 5.058 0 40 DKAB CSc1ccc(CN(C)C(=O)CCCC2CCCCC2)cc1 2628601 XZHKTUXYTJMBQC-UHFFFAOYSA-N 319.514 5.118 0 40 DKAB CC(C)(C)c1cc(C(C)(C)c2ccccc2)cc(C(C)(C)C)c1O 3106321 ROEHFIIRMUXFRR-UHFFFAOYSA-N 324.508 6.313 0 40 DKAB Cc1ccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1C 6449717 XLLZOZOEGSGPBI-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB Cc1ccc([C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 20494406 BTSHSDGWBZUQTQ-KRWDZBQOSA-N 315.416 5.153 0 40 DKAB O=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 35662330 WFPGVICHALTMJO-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB Cc1ccc2c(c1)CCCN2C(=O)CCc1ccc(C(C)C)cc1 36613661 GPWDMKYYBBZNNX-UHFFFAOYSA-N 321.464 5.030 0 40 DKAB CC(C)(c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1 65734903 XQJGIQBNDJMGCI-UHFFFAOYSA-N 318.416 5.297 0 40 DKAB in-vitro COc1ccc2nc(Nc3ccc(C(F)(F)F)cc3)sc2c1 199721988 IKCWCAOUAILUAK-UHFFFAOYSA-N 324.327 5.067 0 40 DKAB CC(C)(C)/C(Oc1ccccc1)=C(\Cl)[C@H](O)c1ccccc1 255188902 MKEFNBSGQLOQDY-GROYHEBESA-N 316.828 5.296 0 40 DKAB O=C(CCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 382635053 AFFCUIDGRNNJGL-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccccc2C)cc1Cl 409110661 FSYWFFURRAMVAT-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB CC(C)(C)c1coc2cc3oc(=O)cc(-c4ccccc4)c3cc12 489384 BSCGGVHJDFCQBP-UHFFFAOYSA-N 318.372 5.504 0 40 DKAB biogenic Cc1cc(C)cc(Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 13137539 XPRPEIYUSNMLHO-UHFFFAOYSA-N 319.433 5.652 0 40 DKAB Cc1cccc(C(C)C)c1NC(=S)N[C@@H](C)c1ccccc1 13812487 VMARDCVEJGFWQZ-HNNXBMFYSA-N 312.482 5.166 0 40 DKAB Cc1ccc(-c2nc(CN3CCC[C@H]3c3cccs3)co2)cc1 24963536 NBOKZOHWJWSGOG-KRWDZBQOSA-N 324.449 5.049 0 40 DKAB CC(C)(C)Cc1ccc([C@H](O)CC(C)(C)C)c(CC(C)(C)C)c1 2187144 KJVXNCSALQINSL-LJQANCHMSA-N 318.545 6.333 0 40 DKAB c1ccc2c(c1)CC1(CCCCC1)C1=C2N=C2CCCCCN2C1 2298827 QKYOZNAMALRSLW-UHFFFAOYSA-N 320.480 5.192 0 40 DKAB Cc1cc(C)c(C)c(Cn2c(C(C)C)nc3ccccc32)c1C 5545701 MESGUFVBNKIWIR-UHFFFAOYSA-N 306.453 5.442 0 40 DKAB CCCCCCC(=O)C[C@@H](SCC)c1ccc(Cl)cc1 5782545 BRSNGXHCTNRWRD-QGZVFWFLSA-N 312.906 6.064 0 40 DKAB C[C@H](NCc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2 6521745 HEPVBKYEIXVPKE-UHSVVUDUSA-N 321.867 5.174 0 40 DKAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)c1 10542743 VMMIETHLLXRASG-LBPRGKRZSA-N 322.235 5.101 0 40 DKAB Clc1ccc(CSc2cccc3cccnc23)cc1Cl 16448837 GWGNXSAMABFYQR-UHFFFAOYSA-N 320.244 5.834 0 40 DKAB CCCCOc1cccc(NCCOc2ccccc2Cl)c1 19738345 UOWZETRNPRSWLT-UHFFFAOYSA-N 319.832 5.010 0 40 DKAB Cc1cc([C@H](C)NC(=O)Nc2cccc3ccccc23)c(C)s1 31662802 RSPKKWNQHGVJNU-ZDUSSCGKSA-N 324.449 5.401 0 40 DKAB CCCN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217620 VQAPPBLUFDMFON-SFHVURJKSA-N 312.482 5.170 0 40 DKAB CSc1ccccc1Nc1nc2ccc(Cl)cc2s1 199721615 ZOXVQBXTSKXDLY-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB COc1ccccc1NC(=O)Nc1ccccc1-c1ccccc1 225767196 SWWKQWLAANCITC-UHFFFAOYSA-N 318.376 5.006 0 40 DKAB Clc1ccccc1CN(C1CCCCC1)C1CCCCC1 408583260 SYFPJESHHRSINW-UHFFFAOYSA-N 305.893 5.807 0 40 DKAB C[C@@H](CC(=O)c1cccc(F)c1C(F)(F)F)CC(C)(C)C 575360739 LTFVUNJJIMLNQU-JTQLQIEISA-N 304.327 5.490 0 40 DKAB CC(C)c1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 1473057 ZKBIPDGDDKKRBD-UHFFFAOYSA-N 306.453 5.506 0 40 DKAB CC[C@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@@H]2CC 1490075 MASYAWHPJCQLSW-KBPBESRZSA-N 320.432 5.173 0 40 DKAB biogenic,in-vitro O=C(/C=C/c1cccs1)Nc1ccc(Nc2ccccc2)cc1 3236308 ZPMFEWUSPNFJSH-OUKQBFOZSA-N 320.417 5.144 0 40 DKAB C[C@@H]1CC2(CCCCC2)Nc2c(Cc3ccccc3)cccc21 3642827 VBJPLMLZRNGXSN-QGZVFWFLSA-N 305.465 5.899 0 40 DKAB CCCCC[C@@H](C)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 4783036 NVPQSFZHASRDRV-JRGCBEDISA-N 311.469 5.020 0 40 DKAB CCCCSCCN(CCCC)CCSCCCC 5419602 NFOBMOJKDFXIMT-UHFFFAOYSA-N 305.597 5.155 0 40 DKAB Cc1ccc(-c2csc(/C=C/c3ccc(Cl)cc3)n2)cc1 6411039 OFJRMJYULXZCFD-IZZDOVSWSA-N 311.837 5.942 0 40 DKAB O=C(Nc1cccc2c1CCCC2)c1cccc(Cl)c1Cl 15302729 UVPLCBGFYLUDJK-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB Clc1ccc(-c2nc3c(Cl)cccc3s2)c(Cl)c1 45920948 BKCNGWWUBZSGDQ-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB CC(C)CN1CCCC[C@H]1c1cccnc1Oc1ccccc1 72212222 JPLFMMGABNRXKA-IBGZPJMESA-N 310.441 5.057 0 40 DKAB Clc1ccc(-c2nc(Cl)c3ccccc3n2)c(Cl)c1 145944 LKMIGCBVNPCNCA-UHFFFAOYSA-N 309.583 5.257 0 40 DKAB Cc1ccc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 555070 YVOTVESDUPOTGS-MRXNPFEDSA-N 313.466 5.040 0 40 DKAB FC(F)(F)c1nc2ccccc2nc1Oc1ccc(Cl)cc1 1401711 NOYOGEDNECQGEX-UHFFFAOYSA-N 324.689 5.094 0 40 DKAB CC(C)(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 2748401 JOWCPMICJQJQGY-UHFFFAOYSA-N 310.437 5.501 0 40 DKAB Cc1cccc(C(=O)NC2CCCCCCCCCCC2)c1 5547950 ICZHHJCEZGOYNT-UHFFFAOYSA-N 301.474 5.398 0 40 DKAB COc1ccc(C(C)(c2ccccc2)c2ccc(OC)cc2)cc1 5633655 OIUAXXGOJYWUPP-UHFFFAOYSA-N 318.416 5.058 0 40 DKAB CCCNCc1c(OCc2ccccc2F)ccc2ccccc12 7262297 RKFCWIXSSJEQIS-UHFFFAOYSA-N 323.411 5.058 0 40 DKAB CCc1cccc(C)c1NC(=S)Nc1ccc(Cl)cc1 13788952 HOVYVWLYGSDFAC-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB CCCN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217259 FTNOZWAYCKUFMF-GOSISDBHSA-N 318.530 5.443 0 40 DKAB CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118935716 LUFNYAAJWNEPOT-CEGNMAFCSA-N 300.486 5.256 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)cc1C)c1ccccc1C 225755774 YSYFDSULHAOWMQ-KRWDZBQOSA-N 312.482 5.050 0 40 DKAB CC(C)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)C)ccc1n2C 387562 IJJBPOQWGHTOKC-UHFFFAOYSA-N 321.420 5.009 0 40 DKAB O=C(c1ccncc1)c1c(Cc2ccccc2)ccc2ccccc12 1692191 FNPPGZWYSHMUQK-UHFFFAOYSA-N 323.395 5.057 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@@H](C)c1ccccc1 3845778 IYJGFAJKVHCJFH-ZAWLATJESA-N 302.458 5.184 0 40 DKAB Cc1ccc2nc(-c3ccccc3O)cc(-c3ccccc3)c2c1 58140969 WYYRKTYLFKXEMZ-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB COc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1 62562282 ZBIGZWSYBBPOLU-UHFFFAOYSA-N 301.345 5.170 0 40 DKAB Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c2ccccc12 216941806 SCIITBGPNDFWNO-UHFFFAOYSA-N 313.356 5.062 0 40 DKAB O=C(CCC1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1 575361331 XIUKURTXWKLJBJ-UHFFFAOYSA-N 304.739 5.512 0 40 DKAB CC(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1 569381 WLKJPPBRWCEXGF-FMIVXFBMSA-N 322.433 5.072 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1ccccc1C(F)(F)F 6619958 WHVMLAZOXJBQAG-UHFFFAOYSA-N 321.342 5.083 0 40 DKAB CCOc1ccc2oc(C(=O)Nc3c(C)cccc3C)c(C)c2c1 8190059 NDWJSIRXIKPYDV-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c(C)c1 10332309 USLYRQSPQZLAFD-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB Clc1ccc(-c2csc(-c3ccnc(Cl)c3)n2)cc1 30447245 IRJMIDBTLOWXLQ-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB CN[C@H](C)c1ccc(Sc2ccc(C(C)C)cc2)c(F)c1 34666627 QKDJHEBYGIBDDN-CYBMUJFWSA-N 303.446 5.381 0 40 DKAB in-vitro C[C@]12Oc3ccccc3[C@H](c3ccccc3)[C@]1(C)C2(Cl)Cl 100563840 MLQAYTFGCKSCDF-ULQDDVLXSA-N 319.231 5.163 0 40 DKAB CCN1c2ccccc2S[C@]12C=Cc1cc(Cl)ccc1O2 226864160 PUILWCQGKMBHGD-QGZVFWFLSA-N 315.825 5.032 0 40 DKAB CCOc1ccc2ccccc2c1CNc1ccc(CC)cc1 409118710 NRYWBXGGQFIJKN-UHFFFAOYSA-N 305.421 5.413 0 40 DKAB Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)C[C@H]2C 169701 DBIHAOPELCQPAM-OAHLLOKOSA-N 314.473 5.130 0 40 DKAB Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1C 1383849 ICZZTNOOMSQNCH-UHFFFAOYSA-N 310.784 5.206 0 40 DKAB Cc1cc(C)c(CCCCCCc2c(C)cc(C)cc2C)c(C)c1 3172535 DWKYGFRSBKPWTK-UHFFFAOYSA-N 322.536 6.883 0 40 DKAB CCCCCCNCc1ccc2c(c1)c1ccccc1n2CC 6859292 ZFDXSLUNGTYXNN-UHFFFAOYSA-N 308.469 5.484 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)cc1C)c1ccc(C)cc1 13931700 LTIUNPATIJSRKD-QGZVFWFLSA-N 312.482 5.050 0 40 DKAB CCCCCc1ccc(C(=O)c2ccnc3ccccc23)cc1 83316675 QTOMOIDKYWHUGQ-UHFFFAOYSA-N 303.405 5.199 0 40 DKAB CCCCCCOc1ccc(C(=O)C(F)(F)F)cc1Cl 100786117 HQBCMYNVYDMOOY-UHFFFAOYSA-N 308.727 5.044 0 40 DKAB Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@H](C)CC(O)=C32)cc1 102602430 YYZCFGICSGHSLV-LHSJRXKWSA-N 318.420 5.476 0 40 DKAB O=C1Nc2ccccc2S/C1=C\c1cccc(Cl)c1Cl 409108215 VTHOSQPYCKAJMD-JYRVWZFOSA-N 322.216 5.079 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@@H](C)c1ccccc1 3845776 IYJGFAJKVHCJFH-PSBWJHGTSA-N 302.458 5.184 0 40 DKAB biogenic CCCCC[C@@H](O)/C=C/C=C/C/C=C\C/C=C\CCCC(=O)O 5978211 JSFATNQSLKRBCI-ZSTDVMPISA-N 320.473 5.188 0 40 DKAB CC(C)Oc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 14796276 FGQOFQYYRZQMQX-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB CC[C@@](c1ccccc1)(C(C)C)[C@](CC)(c1ccccc1)C(C)C 90413660 OUKXKBMBVJBFBN-ZEQRLZLVSA-N 322.536 6.994 0 40 DKAB CCN(c1cccc(C)c1)c1cc(Br)ccc1F 95915639 AHUBAHWWYYETRR-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]2C[C@@H]3CC[C@@H]1[C@@H]2C3 100246417 OQECFXTZPDECGI-HNTFPEDGSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro Cc1cc2nc(-c3cc(Cl)c(O)c(Cl)c3)oc2cc1C 226291166 GPYZVRYRCCFREG-UHFFFAOYSA-N 308.164 5.124 0 40 DKAB CC(C)Oc1ccc(-c2nc3ccccc3s2)c2ccccc12 409193431 KOASPGDFLKTXPN-UHFFFAOYSA-N 319.429 5.904 0 40 DKAB Cc1cccc(NC(=O)c2sc3cc(C)ccc3c2Cl)c1 186003 ZMDBPUSQBUINLQ-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB O[C@@H]1C[C@@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1383525 WPFASJBYUNVMGP-RBUKOAKNSA-N 302.373 5.048 0 40 DKAB Cc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1C 2517659 CQNMVPFRBGCLDE-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CSc1ccc(C(C)(C)C)n1-c1ccc(Br)cc1 5383904 PXVIOAWFFDIAJH-UHFFFAOYSA-N 324.287 5.259 0 40 DKAB c1ccc(COc2ccccc2-c2nc3ccccc3s2)cc1 13831186 QBRMZNCNHVWRHS-UHFFFAOYSA-N 317.413 5.542 0 40 DKAB CCCOc1cccc(CNc2cccc(O[C@H](C)CC)c2)c1 19737563 LYCWCFHOVPEHTK-MRXNPFEDSA-N 313.441 5.265 0 40 DKAB Cc1csc(SCc2nc3ccccc3c(C)c2Cl)n1 21335010 QSURBMXPMMTEKR-UHFFFAOYSA-N 320.870 5.254 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCC[C@@H]2CCCCN2)cc1 42773162 XMHMPXRZVRCIDA-SFHVURJKSA-N 317.517 5.311 0 40 DKAB c1ccc(-c2ccc(CNCc3cc4ccccc4[nH]3)cc2)cc1 58474455 XXNBEXXNZFHEKZ-UHFFFAOYSA-N 312.416 5.125 0 40 DKAB CCOc1ccc2ccccc2c1CNc1cccc(C)c1C 409118579 OISIGLJFQSBITB-UHFFFAOYSA-N 305.421 5.467 0 40 DKAB Cc1sc2nc(CSc3ccccc3)nc(Cl)c2c1C 3445810 QMGYFDMQXHVRGS-UHFFFAOYSA-N 320.870 5.254 0 40 DKAB Clc1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1 5560388 ODUVMKSBZBRYEU-LZCJLJQNSA-N 303.839 5.695 0 40 DKAB CCOc1ccccc1/C=C/c1cc(Cl)cc(Cl)c1OC 5673791 OOKOAYGDNFKCQW-CMDGGOBGSA-N 323.219 5.571 0 40 DKAB CCCC1CCC(C2CCC(c3ccc(CC)cc3)CC2)CC1 59566292 PNEGGJHLXGCZNS-UHFFFAOYSA-N 312.541 7.129 0 40 DKAB C[C@H]1CC2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2=C(O)C1 102602442 FQGUCXVZZHKEPR-FKIZINRSSA-N 322.383 5.307 0 40 DKAB O=C(CC1CCCC1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1 206877499 ONNVPPULAAZAJK-QGZVFWFLSA-N 319.876 5.016 0 40 DKAB CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1 156572 IJYIHRKIRUNVTH-UHFFFAOYSA-N 305.353 5.071 0 40 DKAB O=C(c1cc2ccccc2o1)N(c1ccccc1)c1ccccc1 339972 RZQIIEKCISBUFK-UHFFFAOYSA-N 313.356 5.411 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)C1CCC(C(C)(C)C)CC1 6232140 YUNXCAPMZUJIKI-UHFFFAOYSA-N 315.501 5.909 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=S)NC1CCCCC1 6602653 HGWXHDZRJQDDAC-UHFFFAOYSA-N 318.530 5.553 0 40 DKAB Cc1cccc(C)c1Nc1ccnc(Nc2c(C)cccc2C)n1 19910263 UJQJBXSQOYRGFK-UHFFFAOYSA-N 318.424 5.197 0 40 DKAB C[C@@H](NC(=O)CCCc1cccs1)c1cccc2ccccc12 22974509 KPYOVZUUKWDYMW-OAHLLOKOSA-N 323.461 5.101 0 40 DKAB Cc1nc(Nc2cccc3ccccc23)c2c(C)c(C)sc2n1 28162291 SLIGRYHFXUXJGU-UHFFFAOYSA-N 319.433 5.513 0 40 DKAB c1cc2c3c(cccc3c1)/C(=C1/Cc3cccc4cccc1c34)C2 95930526 SBXNBQKTWHZZGA-DQRAZIAOSA-N 304.392 6.016 0 40 DKAB C[C@@H](NC(=O)c1cc2c(ccc3ccccc32)o1)c1ccccc1 408564702 DXDRQXANIZEEBR-CQSZACIVSA-N 315.372 5.077 0 40 DKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1Cl 338616 XUNIZNRTEZRLLB-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB C[C@@H]1CCC[C@H](NC(=S)c2ccc(C(C)(C)C)cc2)[C@@H]1C 6833042 HKAABTHAVIJLHH-CPUCHLNUSA-N 303.515 5.074 0 40 DKAB O=C(c1cc2ccccc2s1)N1CCC[C@@H]1C1CCCCC1 62580722 TYDLVBXMNYVGSV-MRXNPFEDSA-N 313.466 5.086 0 40 DKAB Cc1ccc(COc2ccccc2CNc2ccc(C)cc2)cc1 106974562 VZXCNRLGMKAWRF-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CCCCC/C=C/C[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O 256080595 ZNHVWPKMFKADKW-XVYJMYMNSA-N 320.473 5.188 0 40 DKAB in-vitro CC[C@@H](C(=O)c1ccc(SC(F)(F)F)cc1)c1ccccc1 575361122 QZEKEBNZQQPYGY-OAHLLOKOSA-N 324.367 5.675 0 40 DKAB CCCSc1cc(-c2ccccc2)c2ccc(OC)cc2n1 6318224 NTDKWNNVAGMJPM-UHFFFAOYSA-N 309.434 5.413 0 40 DKAB Cc1ccc(F)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 6923969 RGLPQIOJXLBVRH-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCc1cccc(C)c1NC(=O)CCc1ccc(C(C)(C)C)cc1 10326714 JKNJCQZIRKGGBA-UHFFFAOYSA-N 323.480 5.426 0 40 DKAB C(=C/c1ccc2ccccc2n1)\c1csc(-c2ccsc2)n1 58391751 DDZQUCJXHATHKM-BQYQJAHWSA-N 320.442 5.590 0 40 DKAB CC[C@@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)cc1C 224644781 VDCYVQZLSCVGRD-OAQYLSRUSA-N 323.480 5.120 0 40 DKAB CC[C@H](C(=O)c1cc(F)cc(C(F)(F)F)c1)c1ccccc1 575361055 PRLHJADIYSYOJF-HNNXBMFYSA-N 310.290 5.221 0 40 DKAB CCCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 4184186 CKHKGNHEIYOCNQ-UHFFFAOYSA-N 322.408 5.322 0 40 DKAB CCCCCC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21 4904779 ZHLUIZVMLBGEAR-UHFFFAOYSA-N 314.280 5.144 0 40 DKAB CCCCCC(C)(C)N=[P+]([O-])NC(C)(C)CCCCC 5328576 IVDNMVVMFKCJOP-UHFFFAOYSA-N 302.443 5.150 0 40 DKAB CC(C)(C)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21 11639094 FWUHFTHUWXLXEK-UHFFFAOYSA-N 317.841 5.515 0 40 DKAB FC(F)(F)c1cccc(Nc2ccnc3ccc(Cl)cc23)c1 32604933 XWBRTNUZVMSGNU-UHFFFAOYSA-N 322.717 5.651 0 40 DKAB c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1 71787066 QVACPYMPHYFHJI-UHFFFAOYSA-N 324.552 7.830 0 40 DKAB CC(C)CN1CCCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214221 UZQPMSGOXVNZTF-FQEVSTJZSA-N 323.484 5.033 0 40 DKAB O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1 3068331 DUOQTWGXFNYLIE-UHFFFAOYSA-N 308.421 5.483 0 40 DKAB CCc1ccccc1NC(=O)CSc1ccc2ccccc2c1 5776150 YJBKEMXKKATONU-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)C(F)(F)Cl)cc2)cc1 575242679 DOZHIOGDGWHLAP-UHFFFAOYSA-N 308.755 5.320 0 40 DKAB CCOP(=O)(OCC)C1(Nc2ccccc2)CCCCC1 2300550 AQYMPJLPMMAHDY-UHFFFAOYSA-N 311.362 5.025 0 40 DKAB Cc1cc(-c2cc(F)c(Cl)cc2Cl)nc2ccccc12 12547074 QXFDIJDTRPKSNB-UHFFFAOYSA-N 306.167 5.656 0 40 DKAB Fc1ccc(N[C@@H]2CCCc3c2[nH]c2ccc(Cl)cc32)cc1 38342010 VOOOBNBNHICISG-QGZVFWFLSA-N 314.791 5.450 0 40 DKAB Clc1cnc2oc(-c3cccc4c(Cl)cccc34)nc2c1 78406966 SQGNIRCHHMDQIA-UHFFFAOYSA-N 315.159 5.350 0 40 DKAB CC[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1C 225408049 LOOSSNIPVWCYCS-FQEVSTJZSA-N 321.464 5.074 0 40 DKAB CN(C)c1ccc(N2c3ccccc3Sc3ccccc32)cc1 1857794396 XEMWGTAIRMURBK-UHFFFAOYSA-N 318.445 5.687 0 40 DKAB Cc1cc(Oc2ncnc3sccc23)c(C(C)C)cc1Cl 3440168 QORZGBHDGFSWJS-UHFFFAOYSA-N 318.829 5.569 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(C)cc2Cl)c(Cl)c1 5478317 QXUHAYJAWPQQSY-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB COc1ccccc1/C=C/c1nc2c(ccc3ccccc32)s1 6898400 QNIJMQZDJPLRSG-ACCUITESSA-N 317.413 5.629 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cccnc1Cl 7668956 HDWGFSFLFNTGPM-UHFFFAOYSA-N 316.832 5.234 0 40 DKAB COc1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3c3sc(C)cc32)cc1 105685744 ZOQNJVDNPLBKAE-JQHSSLGASA-N 314.450 5.211 0 40 DKAB 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 257345592 CEBZORSAHLSRQW-FWBJLSCPSA-N 304.518 5.416 0 40 DKAB c1ccc(Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 367561 MDDNRPYINKKOGL-UHFFFAOYSA-N 312.372 5.752 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(C)CC[C@H](C)C1(C)C 3845589 KUIUAKXGBZCXLV-DYWWHBPLSA-N 308.506 5.453 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 4104853 RSRDWHPVTMQUGZ-QYYVTAPASA-N 302.502 5.624 0 40 DKAB biogenic,in-vitro CC1=Nc2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C12 6910216 FOMUCYSVFCVVKP-HNNXBMFYSA-N 302.377 5.255 0 40 DKAB Cc1ccc(-c2noc(-c3ccc(C)c(C)c3)c2Cl)cc1C 13640892 SYEIKZOUJNPXFP-UHFFFAOYSA-N 311.812 5.896 0 40 DKAB CC(C)=CCC/C(C)=C\CC/C(C)=C/[C@@H]1CCC(=O)C1(C)C 17214294 KVSORZUJEYCZRK-VUPSNUSQSA-N 302.502 6.411 0 40 DKAB c1cc2c3c(cccc3c1)/C(=C1\Cc3cccc4cccc1c34)C2 100285407 SBXNBQKTWHZZGA-QURGRASLSA-N 304.392 6.016 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 245239339 HYRVUPNSVAXEHE-GTYQWKCWSA-N 318.501 5.162 0 40 DKAB Cc1ccc(-c2nc(Nc3ccc(F)cc3)sc2C)cc1C 409048190 RCMULBTZYLZGHC-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB Cc1ccc2c(-c3cc4cc(Cl)ccc4o3)cc(=O)oc2c1C 2134965 XKMVUUQKDMVCLL-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic CC[C@H](C)c1ccccc1NC(=O)c1cc(C)nc2ccccc12 2658035 CZSDCSJIWWNPHO-AWEZNQCLSA-N 318.420 5.309 0 40 DKAB Cc1ccc(Oc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1C 3010235 KEJWUUVFQRDVLZ-UHFFFAOYSA-N 318.416 6.505 0 40 DKAB CCCCC1CCC(c2ccc(-c3cccc(F)c3)nc2)CC1 3108574 OXXAHEVIURLEJF-UHFFFAOYSA-N 311.444 6.352 0 40 DKAB COc1cc(C)c(CSc2ccc3ccccc3c2)cc1OC 3406361 BXRXOSVWWIPASG-UHFFFAOYSA-N 324.445 5.458 0 40 DKAB CC/C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccccc1 5447577 YJVFSITVRZYTHO-QURGRASLSA-N 300.401 5.761 0 40 DKAB in-vitro CCCc1cc(C(=O)N[C@@H](C)c2cc(C)ccc2C)sc1C 6553534 WCALJRNLKAGVDA-AWEZNQCLSA-N 315.482 5.117 0 40 DKAB CCCCC/C=C/C[C@@H](O)/C=C/C=C/C/C=C\CCCC(=O)O 299888840 ZNHVWPKMFKADKW-QWQWRRQHSA-N 320.473 5.188 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 288802 SEYAYBDLEDKMMY-NSHDSACASA-N 322.235 5.759 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)CCc1ccccc1 1006321 BNUZZZQPFZPJBM-UHFFFAOYSA-N 309.453 5.505 0 40 DKAB CCCCCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 2648863 ALZNQZPBGJAWCW-XDJHFCHBSA-N 321.420 5.138 0 40 DKAB O=[P@]1(Cc2ccccc2)C(c2ccccc2)=C(O)[C@H]2CCC[C@H]21 5340485 XKIFXNUSVOUXOU-IXFSTUDKSA-N 324.360 5.659 0 40 DKAB Cc1cc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2cc1Cl 73638578 RHXSZDCNBMLUNU-UHFFFAOYSA-N 318.807 5.859 0 40 DKAB CC[C@H](NC(=S)Nc1ccccc1Cl)c1ccccc1C 225756068 OHURHFUZAPGCOL-HNNXBMFYSA-N 318.873 5.086 0 40 DKAB C[C@]12CCC3(C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12)OCCO3 253596463 RMMFWQIZXVCEAG-IOXPTURASA-N 318.501 5.162 0 40 DKAB Cc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1Br 575362398 YRALEACHHVQCMN-NSHDSACASA-N 311.263 5.403 0 40 DKAB Nc1ccc(/C=C2\c3ccccc3-c3nc4ccccc4cc32)cc1 4822341 HXGWTRUDIKHZSZ-DEDYPNTBSA-N 320.395 5.386 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(C)cc1 13931666 JVGRFKZFRDYNJR-MRXNPFEDSA-N 318.873 5.086 0 40 DKAB Clc1ccc(-c2csc(NCc3cccs3)n2)cc1 13998652 WTKMTPRGZIOCAN-UHFFFAOYSA-N 306.843 5.137 0 40 DKAB O=C(c1cccc(Cl)c1)c1ccc2c(c1)oc1ccccc12 196516234 AEOCXJWJFDPOMT-UHFFFAOYSA-N 306.748 5.470 0 40 DKAB CCCC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223224610 CQMQKUALVLLRQM-BLLLJJGKSA-N 323.864 5.076 0 40 DKAB COc1ccc(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)cc1 357708 BDDUKVAFLQOSCQ-QFIPXVFZSA-N 319.341 5.132 0 40 DKAB CSc1ccccc1CCC(=O)c1ccc(F)c(Cl)c1 2516621 CLVIUFIBEAFUBO-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4403821 BOZVXNYLOGJCKG-SCQOQHIRSA-N 304.474 5.430 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2cccc(Cl)c2)c(C)c1 13931345 PGFKGQCWKXCLMT-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(C(C)C)cc1 16241006 GTBCCBSRMJXBTK-HNNXBMFYSA-N 312.482 5.166 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 37354817 MCPJGGJSRDQGJU-UHFFFAOYSA-N 307.220 5.522 0 40 DKAB CCc1cc(N)cc2nc(-c3cccc4c(Cl)cccc34)oc12 73642681 NSQKOGUKEJLCJO-UHFFFAOYSA-N 322.795 5.446 0 40 DKAB Cc1ccsc1[C@@H]1Nc2ccccc2-c2nc3ccccc3n21 95351660 ZMSOBSISQWQCPE-LJQANCHMSA-N 317.417 5.046 0 40 DKAB Clc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl 205232204 VIRWILGUKGLTFO-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB CCCC(=O)Oc1c(Cl)cc(Cl)cc1-c1ccccc1 1597241 LJNGGLUDCYLCQV-UHFFFAOYSA-N 309.192 5.366 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1cc(Cl)ccc1Cl 2517253 QAADYLKJVNSQOO-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB CCc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1 3504002 WPGCBXCIIBSIIO-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB c1ccc(CC2CCN(Cc3cccc4ccccc34)CC2)cc1 4600033 NOLWAISSCDTHHL-UHFFFAOYSA-N 315.460 5.295 0 40 DKAB CCCCCCn1c(Cc2ccc(OC)cc2)nc2ccccc21 6608820 VFRJHZXGOQNOLI-UHFFFAOYSA-N 322.452 5.216 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)Nc1ccccc1[C@H](C)CC 13944156 IBKAGZJUCSQYOM-HZPDHXFCSA-N 324.468 6.358 0 40 DKAB C[C@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccccc1Cl 40095606 RCYPCGTYMMLHCJ-LLVKDONJSA-N 323.223 5.218 0 40 DKAB Clc1cccc2sc(-c3ccccc3Br)nc12 45920916 OMBSVSAYRIKRGQ-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 78457688 MGYSEQKJCNBOIW-OAHLLOKOSA-N 309.453 5.038 0 40 DKAB Cc1ccc2nc(C)c(C(=O)Nc3c(C)cccc3Cl)cc2c1 80823290 XFTRSVOFTMZYLV-UHFFFAOYSA-N 324.811 5.066 0 40 DKAB CCCCC[C@H](O)/C=C/C=C/C/C=C/C/C=C\CCCC(=O)O 150373543 JSFATNQSLKRBCI-NISZLQOFSA-N 320.473 5.188 0 40 DKAB in-vitro CC[C@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)cc1C 224644828 VDCYVQZLSCVGRD-NRFANRHFSA-N 323.480 5.120 0 40 DKAB CC(C)C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1 225630102 PGCSKZHSZKWTPB-OAQYLSRUSA-N 321.464 5.083 0 40 DKAB CSc1ccccc1CCC(=O)c1ccc(C(F)(F)F)cc1 2516626 WKKKXZARIBHLNL-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 2517303 JUIDXPVTRRFKLV-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Clc1ccccc1-c1csc(NCc2ccccc2)n1 4205520 OQNIEFDEMLHYRK-UHFFFAOYSA-N 300.814 5.076 0 40 DKAB CCC(=O)c1cn(CCCOc2ccccc2C)c2ccccc12 6308294 FRRJGLOZRLILEO-UHFFFAOYSA-N 321.420 5.012 0 40 DKAB O=C(Nc1cccc(Cl)c1)c1cc2c(ccc3ccccc32)o1 16526122 UWMRUNACIAISOH-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2Cl)cc1 28539896 QHNXXMVUKSHXFL-LBPRGKRZSA-N 311.816 5.540 0 40 DKAB O=C(Nc1ccc(SC2CCCC2)cc1)c1cccs1 30183720 YOXZQEHJQNMZFE-UHFFFAOYSA-N 303.452 5.035 0 40 DKAB CC(C)C[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccccc1 222635017 XHOFXYUACQWVDH-QGZVFWFLSA-N 316.832 5.249 0 40 DKAB COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1Cl 225387748 QBCODWZVQNQNHB-UHFFFAOYSA-N 317.816 5.033 0 40 DKAB CC(C)=CCC[C@]1(C)Oc2cc(O)ccc2[C@@H]2O[C@H](C)CC[C@H]21 257303950 SJLJWJLQMOAHQX-JBCDFXQESA-N 316.441 5.146 0 40 DKAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc2ccccc12 243263 LMLUPFWNRUOHAC-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB CC(C)(C)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 296390 KDRFVHOWUVCYJB-UHFFFAOYSA-N 322.235 5.543 0 40 DKAB CC[C@H]1CN2C(=N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12 1649169 HUDLVCQTAUCRNJ-LBPRGKRZSA-N 317.219 5.019 0 40 DKAB CC(C)c1ccc(O[P@@](C)(=O)Nc2ccccc2F)cc1 3212738 VZOLJWICXJNSOQ-OAQYLSRUSA-N 307.305 5.263 0 40 DKAB OC1(c2cccc3ccccc23)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4760470 NVEZUGIDBGDULK-WKDRNLAYSA-N 320.476 5.654 0 40 DKAB COC(=O)c1ccc(N(c2ccccc2)c2ccccc2)s1 16194251 NLWPIVWKGYSKNP-UHFFFAOYSA-N 309.390 5.005 0 40 DKAB CCc1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cs1 36613094 HVIIPPHHPQMCGS-ZDUSSCGKSA-N 315.482 5.099 0 40 DKAB Cc1cc(C)c2oc(-c3cccc4c(Cl)cccc34)nc2c1 73639145 YKZAEWOOJIKZPH-UHFFFAOYSA-N 307.780 5.918 0 40 DKAB Cc1ccc([C@@H](C)NCc2ncc(-c3ccccc3)s2)s1 92374340 IHFSHKXSDUTSNS-CYBMUJFWSA-N 314.479 5.031 0 40 DKAB CC(C)c1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1 226294001 DYMPRWCIKQQZAA-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3CC4(CC[C@]3(C)[C@@H]1CC2)OCCO4 245240690 RMMFWQIZXVCEAG-YRYYUTHUSA-N 318.501 5.162 0 40 DKAB O=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C1CC1 575359162 UHLHZZGTWDDHOD-UHFFFAOYSA-N 313.400 5.749 0 40 DKAB COc1ccc([C@@H](Cc2ccccc2)Nc2ccccc2)cc1 1668065 VVXQKKCUSVLQJZ-OAQYLSRUSA-N 303.405 5.091 0 40 DKAB Cc1cc(Nc2cccc(Br)c2)nc2ccccc12 5337043 YNQQZCUJTUWLTJ-UHFFFAOYSA-N 313.198 5.049 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc2ccccc2c1 6308196 QLWVBJJEZYGYSW-HNNXBMFYSA-N 303.405 5.606 0 40 DKAB Cc1ccc(OCCCCn2c(C(C)C)nc3ccccc32)cc1 9408658 FXGRECRGUKCQFY-UHFFFAOYSA-N 322.452 5.327 0 40 DKAB CCn1c(-c2ccccc2)cs/c1=N\c1c(C)cc(C)cc1C 12562025 DBNZCUOVFNQCAT-MRCUWXFGSA-N 322.477 5.394 0 40 DKAB O=Cc1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1 35662305 HGZKGWOKXOHUAZ-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB Clc1cccc(Cn2c(-c3ccccc3)nc3ccccc32)c1 39908590 KJOKAUPTYSUZKS-UHFFFAOYSA-N 318.807 5.405 0 40 DKAB COc1cc(C)c(C(=O)Nc2cccc(Cl)c2)cc1C(C)C 225655306 ZNFYPQBIHBYVHF-UHFFFAOYSA-N 317.816 5.033 0 40 DKAB CN(C)[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 1674715 KEIVNLGRWMTGFA-OAHLLOKOSA-N 312.627 5.278 0 40 DKAB O=C(/C=C/c1ccccc1)N(C1CCCCC1)C1CCCCC1 1684292 FOKZJALMFBFBJA-WUKNDPDISA-N 311.469 5.194 0 40 DKAB Cc1cc(C)cc(NC(=O)CCSc2ccc(Cl)cc2)c1 2638704 ULUJEHZNIVJHDW-UHFFFAOYSA-N 319.857 5.078 0 40 DKAB CCCCCOc1ccc(NC(=O)c2ccccc2Cl)cc1 3150694 IIHASFSBIGLXPX-UHFFFAOYSA-N 317.816 5.161 0 40 DKAB Clc1ccccc1-c1nnc(-c2ccccc2Cl)s1 3848436 MTGSOQMRVRPZIP-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB biogenic C[C@@H](CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1 6610663 PLDNAFMKIFXSOO-KRWDZBQOSA-N 315.416 5.486 0 40 DKAB Cc1cccc(OCCCCn2c(C(C)C)nc3ccccc32)c1 12462856 LVLWQTJNDYBEKH-UHFFFAOYSA-N 322.452 5.327 0 40 DKAB CC(C)C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 14257940 WVPGPQFSTSVXGT-UHFFFAOYSA-N 322.408 5.213 0 40 DKAB Cc1cccc(N(C)c2ccc(Br)cc2Cl)c1 95915854 UTBXVDVZMMKEQT-UHFFFAOYSA-N 310.622 5.179 0 40 DKAB CCCC/C=C\CCCCCCCC/C=C/CCCC(=O)O 167350312 WNCXYEKUZJPVOH-IYUNJCAYSA-N 308.506 6.665 0 40 DKAB O=C(Nc1cccc(Cl)c1)c1cccc2c(Cl)cccc12 14258227 NAZOHPSFLYJQQD-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB CC(C)Oc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1 14663968 MAAFXQAHJOCIBJ-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)CCC[C@H]32)C1 253596351 QJHPWKSKVITBLP-LQVYDPQBSA-N 302.502 5.624 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2)cc1 362110 IBKYZRZGROVPSS-UHFFFAOYSA-N 321.807 5.568 0 40 DKAB c1coc(CNCCCCCCOc2cccc3ccccc23)c1 1813917 IXJNNVVEZDQRHG-UHFFFAOYSA-N 323.436 5.162 0 40 DKAB Clc1ccc(C2=NO[C@@H]3CCCCCCCCCC[C@H]23)cc1 3849379 YINZGKCVJZDZIM-ZWKOTPCHSA-N 319.876 5.974 0 40 DKAB biogenic CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C 3875511 RWWVEQKPFPXLGL-ONCXSQPRSA-N 302.458 5.206 0 40 DKAB biogenic,in-vitro Cc1cccc(C)c1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 6318133 PVXHOOYFUULXGP-SDNWHVSQSA-N 307.437 5.253 0 40 DKAB CC(C)(C)c1cc(Cl)n2ncc(-c3ccccc3Cl)c2n1 23115013 YSVVRQLHZLSWIE-UHFFFAOYSA-N 320.223 5.001 0 40 DKAB Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)noc3n2)cc1 36617383 MXWWQRCUUHCMQF-UHFFFAOYSA-N 300.308 5.013 0 40 DKAB CCc1ccc2nc(-c3ccc(-c4ccccc4)cc3)sc2c1 85345570 ZBDNSYDLZUUHJI-UHFFFAOYSA-N 315.441 6.193 0 40 DKAB Fc1cc(SCc2c(F)cccc2Cl)ccc1Cl 95733445 SSFRSZCANHEURO-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C 102673210 HEEKRNSCYDQQRX-MDZRGWNJSA-N 322.452 5.011 0 40 DKAB Cc1ccccc1C(=O)n1c2c(c3cc(Cl)ccc31)CCCC2 227158310 KPGIMEMIYIPBMN-UHFFFAOYSA-N 323.823 5.170 0 40 DKAB CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1OCC 409114740 PZLVNDMRZWXBIU-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB CCOC(=O)c1ccc(CSc2cccc3ccccc23)cc1 409182221 JMPBBUIOYAMRNT-UHFFFAOYSA-N 322.429 5.309 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)CCC[C@H]32)C1 2049238413 QJHPWKSKVITBLP-KQDRTDIFSA-N 302.502 5.624 0 40 DKAB O=C(Nc1ccccc1Oc1ccccc1)c1cccc(Cl)c1 4666468 LHEHMHKOKBHZKM-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB Cc1c(Cl)cccc1NC(=O)Nc1cccc(Cl)c1C 5183736 LBQBQPFLWWVOMO-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB CCOc1cc(-c2nc3ccccc3s2)cc(Cl)c1OC 6959205 DVCXIPIHXPGHQJ-UHFFFAOYSA-N 319.813 5.024 0 40 DKAB Cc1cc(Oc2ccc(N)c(C(F)(F)F)c2)ccc1Cl 14630394 OUZGDXDLIWDKBD-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB FC(F)(F)c1cnc(NC2CCCCCCC2)c(Cl)c1 20006912 JQLJPSHPJCMVCT-UHFFFAOYSA-N 306.759 5.279 0 40 DKAB O=C(Nc1cccc2ccccc12)Nc1nccc2ccccc12 20031313 RTWLWXYTEDEXEG-UHFFFAOYSA-N 313.360 5.032 0 40 DKAB CCCCCc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 43210221 MVYILUDHJCPJGE-UHFFFAOYSA-N 321.247 5.957 0 40 DKAB CC(C)CN1CCC[C@H]1c1cccnc1SC1CCCCC1 72217305 HYQPQJRLCKCXLG-SFHVURJKSA-N 318.530 5.299 0 40 DKAB Cc1cc(C)cc(NC(=S)NC2(c3ccccc3)CCCC2)c1 225842455 UUSKUXUTTFCJKY-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CCc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 488516 QNHCCJPWWUKIGG-UHFFFAOYSA-N 322.335 5.216 0 40 DKAB biogenic Clc1ccc(SCc2cc(-c3ccccc3)no2)cc1 1392398 XIOYZAUVDJKWCL-UHFFFAOYSA-N 301.798 5.287 0 40 DKAB CC1(C)COP([C@@H](Nc2ccccc2)c2ccccc2)OC1 4045873 NENDRJHZEJAYEQ-QGZVFWFLSA-N 315.353 5.182 0 40 DKAB Oc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 5687432 KLNDWAAXAMYGRP-UHFFFAOYSA-N 318.401 5.178 0 40 DKAB CCCC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12 6417534 LFVXGFFRHOBTDW-UHFFFAOYSA-N 321.420 5.012 0 40 DKAB CC1=Nc2c(-c3cccc4ccccc34)c(C)nn2C(C)(C)C1 8570217 JIDPWSMKICDRSH-UHFFFAOYSA-N 303.409 5.243 0 40 DKAB c1ccc2c(Oc3ccc4c(c3)[nH]c3ccccc34)ncnc2c1 32908981 FPXKALSZBRMONN-UHFFFAOYSA-N 311.344 5.057 0 40 DKAB Cc1ccc(CCC(=O)c2c(Cl)cccc2Cl)cc1C 85652001 YSSIRLJUIDYDQR-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 95864655 PUTSHCSOTBWQAI-FDFHNCONSA-N 310.610 8.252 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(OCc2ccccc2)cc1C 575357082 WURRNEZVOQNEBK-IBGZPJMESA-N 324.464 5.973 0 40 DKAB CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(O)cc32)c1 1875251676 SZNJSYYGWCUPPF-UHFFFAOYSA-N 316.404 5.182 0 40 DKAB CCOc1ccc(-c2csc(Nc3ccccc3C)n2)cc1 1021273 PTHFMWSGTCPWKG-UHFFFAOYSA-N 310.422 5.261 0 40 DKAB CCCC1CCC([C@@H]2CC=C(c3ccc(OC)cc3)CC2)CC1 2266752 PXNGTICBOCLAOJ-CTWPCTMYSA-N 312.497 6.485 0 40 DKAB Clc1ccc(CSc2nncc3ccccc23)cc1Cl 4078558 AJODPMTWXRELOZ-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB Clc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1 4905646 AQOUKOIMAVOMON-UHFFFAOYSA-N 308.812 5.511 0 40 DKAB CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 4939752 WNRSFNNJLXMWQG-FQEVSTJZSA-N 308.469 5.012 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCCC2 34526565 DIXBRWUSNQVNIN-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1ccc(Cl)cc1 35193736 CEPVTJONKPMMAZ-DAXOMENPSA-N 309.837 5.349 0 40 DKAB Cc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1Cl 89065163 WXLFVGDJOKXKLI-UHFFFAOYSA-N 309.221 5.655 0 40 DKAB CCCC/C=C/CCCCCCCC/C=C/CCCC(=O)O 164847612 WNCXYEKUZJPVOH-ICYHVJMASA-N 308.506 6.665 0 40 DKAB COc1cc(C)c(C(=O)Nc2ccc(Cl)cc2)cc1C(C)C 225655343 NYAZVRGONXGZOP-UHFFFAOYSA-N 317.816 5.033 0 40 DKAB CCCC(CCC)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575360481 HTLAKBSTCMWTBK-UHFFFAOYSA-N 320.326 5.322 0 40 DKAB C[C@@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)c1ccc(C(C)(C)C)cc1 2187238 HRIAKASFGFHQCI-QZTJIDSGSA-N 322.536 7.189 0 40 DKAB FC(F)Oc1ccccc1/C=C/c1nc2ccccc2s1 5781355 OLDVCZLTOAFYCE-MDZDMXLPSA-N 303.333 5.068 0 40 DKAB CC(C)c1ccc(OC(=O)/C=C/c2nc3ccccc3s2)cc1 7783199 QBWPRVXZHXSNIE-VAWYXSNFSA-N 323.417 5.039 0 40 DKAB Cc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)sc2C)cc1C 32647237 TZNSUXNSKGFYCQ-UHFFFAOYSA-N 323.417 5.101 0 40 DKAB O=C(c1cc2ccccc2s1)N1CCC[C@H]1C1CCCCC1 62580724 TYDLVBXMNYVGSV-INIZCTEOSA-N 313.466 5.086 0 40 DKAB CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)c(C)c1 225650831 WQVWHNXTPZSARB-HXUWFJFHSA-N 309.453 5.110 0 40 DKAB CCCCCCNCc1cccc(OCc2ccccc2F)c1 7261071 BFENDXIUQUTAQU-UHFFFAOYSA-N 315.432 5.075 0 40 DKAB C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1 14656680 TVHDZSRRHQKNEZ-OKKMPTANSA-N 302.458 5.206 0 40 DKAB biogenic,in-vitro Cc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1C 67321712 LMYQSRKIXKMYIB-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1 78457579 PSGSZQLUKQRZPA-LLVKDONJSA-N 322.235 5.047 0 40 DKAB C[C@H](NCc1ccccc1-c1ccc(Cl)cc1)c1ccccn1 95980734 AWYGXRFFYZOOHF-HNNXBMFYSA-N 322.839 5.253 0 40 DKAB Clc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCC[C@H]23)c1 409189126 IVSVZXILVVYFHI-XOKHGSTOSA-N 320.219 5.238 0 40 DKAB COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1 1466410 UNHATFBMIMMOQC-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB CCOc1ccc([C@]2(C)CC(C)(C)Nc3ccc(C)cc32)cc1 2082877 APHKPBKJQATNCA-NRFANRHFSA-N 309.453 5.294 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1cccc(C)c1C 8382773 HNKASCUYWIEYDE-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(C(C)C)cc2)cc1 13816117 NVPAPQNVMCYVMS-HNNXBMFYSA-N 312.482 5.166 0 40 DKAB COC(=O)CCCCCCCCCCCCCCCCO 39433982 UVIQCJHXPJPAOJ-UHFFFAOYSA-N 300.483 5.003 0 40 DKAB C[C@@H]1C[C@H]2C=CC=C[C@@H]2[C@@H]1[Si](C)(C)[C@@H]1[C@H](C)C[C@@H]2C=CC=C[C@@H]21 196950846 ODRYYHRHEZWIFE-SWYUULJZSA-N 324.584 6.232 0 40 DKAB Cc1ccc(SC(=O)c2cccnc2Oc2ccccc2)cc1 150717 NXJQQWUPGXZKQX-UHFFFAOYSA-N 321.401 5.115 0 40 DKAB CCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)Nc2ccccc21 2278824 IEWUOHBNFNISPL-OXQOHEQNSA-N 322.452 5.155 0 40 DKAB CCCCOc1ccc(/C=C/c2nc3ccccc3s2)cc1 5506397 WNABGWQSCUNYET-JLHYYAGUSA-N 309.434 5.646 0 40 DKAB COc1ccc(Cl)cc1CNc1ccc(Cl)c(Cl)c1 8161221 ILSQJWIGIPOFEQ-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 8570290 VEINFTYFYPRXAF-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB Cc1ccc(C(=O)N(C2CC2)[C@H](C)c2ccc(Cl)cc2)s1 58700132 JJLJFXSKXDDCIG-GFCCVEGCSA-N 319.857 5.076 0 40 DKAB Fc1ccc(SCc2ccccc2Br)cc1F 70137818 XEBTVJSLADVQEH-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CCCCC/C=C/C/C=C\CCCCCCCCOC(C)=O 90427416 KFXARGMQYWECBV-LFOHPMNASA-N 308.506 6.363 0 40 DKAB Cc1cc(C)c([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1C 223488510 LRNNKIGEIZDVPX-CQSZACIVSA-N 316.832 5.148 0 40 DKAB CC(=O)O[C@@H]1C[C@]2(C)CCC[C@@H]2[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@H]21 257345796 JGUIPEZCCTYKJT-GCBPXECTSA-N 318.501 5.351 0 40 DKAB O=C(CCc1ccccc1)c1cccc(OCc2ccccc2)c1 303760070 LYFCKIDGLCHACY-UHFFFAOYSA-N 316.400 5.081 0 40 DKAB Cc1cccc(NCc2ccc(OCc3ccccc3F)cc2)c1 409118260 OPMFTLZRZVIKFQ-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCCCN(CCCC)Cc1cc2ccccc2c2c1COC2 1819896 FMFUDVPEMBYYDJ-UHFFFAOYSA-N 311.469 5.272 0 40 DKAB FC1(F)C(F)(F)[C@](F)(c2ccccc2)[C@@]1(F)c1ccccc1 2379355 LQSQCBMUGJZDHV-KBPBESRZSA-N 316.244 5.001 0 40 DKAB CC1=CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)ccc1O 5515873 JSPUCPNQXKTYRO-QAJUQPOASA-N 314.469 5.439 0 40 DKAB Cc1ccc(C)c(-c2csc(-c3c[nH]c4ccccc34)n2)c1 5698357 DJBIFPNKAHEKSF-UHFFFAOYSA-N 304.418 5.575 0 40 DKAB FC(F)(F)c1ccccc1Nc1nc(=S)[nH]c2ccccc12 10274413 NUMDERFYYZTIQM-UHFFFAOYSA-N 321.327 5.055 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 20047638 MKYUMYOUASVCBY-IUYQLWOBSA-N 321.464 5.183 0 40 DKAB c1ccc(-c2ccc3cc4cc5ccccc5cc4cc3c2)cc1 59923019 MEXNOLFJFJXOBS-UHFFFAOYSA-N 304.392 6.813 0 40 DKAB CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC)cc2)CC1 100003568 IIWRWTQRNMQITD-KDURUIRLSA-N 316.485 5.931 0 40 DKAB Cc1cc(NC(=O)C2(C)CCCC2)ccc1OCc1ccccc1 225598000 OWGOVEXQDMXVNO-UHFFFAOYSA-N 323.436 5.093 0 40 DKAB CC(C)(C)c1ccc(-c2ccc(Cl)cc2Br)cc1 1857793380 OVXRKOKYDMXUDZ-UHFFFAOYSA-N 323.661 6.067 0 40 DKAB CC(C)Cn1c(Cc2cccc3ccccc23)nc2ccccc21 1447028 WNTVMHUJMZHXFD-UHFFFAOYSA-N 314.432 5.436 0 40 DKAB Cc1ccccc1C(=O)Oc1cc(Cl)c(Cl)cc1Cl 1628416 NMDVLALHDNLLEL-UHFFFAOYSA-N 315.583 5.174 0 40 DKAB Cc1ccc(C2=NN[C@](C)(c3ccc4ccccc4c3)S2)cc1 3772552 GXTIHMYTUVTBMU-FQEVSTJZSA-N 318.445 5.019 0 40 DKAB O=C(CCCc1cccs1)Nc1cccc(Cl)c1Cl 15587476 BDJJZXSDTIZRBZ-UHFFFAOYSA-N 314.237 5.016 0 40 DKAB O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)Cc1ccccc1-2 19075088 AHZMZBXHUXSOTI-UHFFFAOYSA-N 318.351 5.041 0 40 DKAB CCc1ccc(OCCCCn2c(CC)nc3ccccc32)cc1 31903306 LTTSYHRSTUAQLM-UHFFFAOYSA-N 322.452 5.020 0 40 DKAB CCc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1 67192481 UOGXMZKYYVKRHH-UHFFFAOYSA-N 310.422 5.125 0 40 DKAB CSc1cccc(NC(=S)Nc2ccc(Cl)c(C)c2)c1 71761431 SLZVFFXKENHSQS-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB CCCCn1c(C)c(CNCCC)c2cc(OCCC)ccc21 223767216 YSZQIHRWBCCUCZ-UHFFFAOYSA-N 316.489 5.038 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(OC)c(C(F)(F)F)c1 575361267 WHWNTQXENAZAQH-LLVKDONJSA-N 302.336 5.113 0 40 DKAB Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1 1580738 SDCJWWFIPSHOAP-UHFFFAOYSA-N 306.752 5.210 0 40 DKAB CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(N(C)C)cc1 1668791 CTMPRVRVUOYEGD-SFTDATJTSA-N 311.469 5.449 0 40 DKAB Cc1ccc(Oc2ccc(NC(=O)Cc3ccsc3)cc2)cc1 6261361 AXMIWAZKSWGFHB-UHFFFAOYSA-N 323.417 5.030 0 40 DKAB c1ccc(-c2[nH]c(-c3cccs3)nc2-c2cccs2)cc1 6493989 PFTWUSRMYJYKTR-UHFFFAOYSA-N 308.431 5.534 0 40 DKAB CC(=O)c1sc(N(c2ccccc2)c2ccccc2)nc1C 13141408 GNZXXURKNZRRCR-UHFFFAOYSA-N 308.406 5.124 0 40 DKAB Cc1cc(SC(C)(C)C)cnc1SCc1ccccc1 72222423 WKGPDEHAZIMNJU-UHFFFAOYSA-N 303.496 5.573 0 40 DKAB c1ccc2cc(CSCc3nc4ccccc4[nH]3)ccc2c1 104909 CANBMUXVNFMCGD-UHFFFAOYSA-N 304.418 5.150 0 40 DKAB Clc1cccc(Cc2cn3cc(-c4ccccc4)nc3s2)c1 202676 WAJLRZOYVZSWAO-UHFFFAOYSA-N 324.836 5.307 0 40 DKAB Clc1ccc(-c2nnc(SCC3CCCCC3)o2)cc1 367996 GNQDTNGCPTZKER-UHFFFAOYSA-N 308.834 5.062 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)C3CCCCC3)c(C)c2)cc1 1839935 QPIFANJAOWDDCS-UHFFFAOYSA-N 308.421 5.456 0 40 DKAB CC[C@@H](C)c1ccc(NC(=S)Nc2c(C)cccc2C)cc1 5559577 OVKXXCFSIVQZCJ-CYBMUJFWSA-N 312.482 5.626 0 40 DKAB C[C@H](CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1 6610664 PLDNAFMKIFXSOO-QGZVFWFLSA-N 315.416 5.486 0 40 DKAB Clc1cc(Cl)cc(-c2ccc(CNCc3ccco3)o2)c1 7524799 XNIAWFDSRDQWBP-UHFFFAOYSA-N 322.191 5.136 0 40 DKAB CCc1c(C)sc2[nH]c(-c3cccc(C)c3)nc(=S)c12 13534260 AQAFLMYAXWFQKM-UHFFFAOYSA-N 300.452 5.200 0 40 DKAB CC[C@H](c1ccc(C(C)=O)cc1)[C@@H](CC)c1ccc(C(C)=O)cc1 13940086 NXTWZQIOOBCHMA-SZPZYZBQSA-N 322.448 5.779 0 40 DKAB C[C@H](NC1CC(c2ccccc2)C1)c1ccc(Cl)c(Cl)c1 36840493 FFCPBTQGYMYLOX-JQRITLKVSA-N 320.263 5.590 0 40 DKAB CC/C=C(\C)C(=O)N(C1CC1)[C@@H](C)c1ccc2ccccc2c1 98052618 RUBAIJWERWIHLO-NHKNYXOTSA-N 307.437 5.248 0 40 DKAB CCC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1 146969533 GDXLAJNVPUQWRF-UHFFFAOYSA-N 320.467 6.763 0 40 DKAB C[C@@H](CC(=O)c1ccc(Oc2ccccc2)cc1)CC(C)(C)C 320238133 YGALMMZPZFDSPN-INIZCTEOSA-N 310.437 6.124 0 40 DKAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 1691404 QRRJQHVSHGOFLL-YUDLKVPISA-N 318.501 5.351 0 40 DKAB CC(C)C[C@H](NC(=O)[C@H](c1ccccc1)C(C)C)c1ccccc1 2374415 CTXNCEBKRVOXKB-SFTDATJTSA-N 323.480 5.330 0 40 DKAB Cc1ccc2nc(SCc3ccccc3Cl)c(C)cc2c1 4126612 VMERXRYWOTVAAM-UHFFFAOYSA-N 313.853 5.797 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(C(C)C)cc1 8041273 IOFFOFCANPTMFE-UHFFFAOYSA-N 313.466 5.563 0 40 DKAB CC[C@]1(C)CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 103937850 JKIXPDPPCUAGQZ-ZOPVDROMSA-N 304.474 5.105 0 40 DKAB 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 245219530 PSEHHVRCDVOTID-LNTKLQAVSA-N 320.757 6.361 0 40 DKAB c1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1 575258 OUOYCHRPLOHLMF-UHFFFAOYSA-N 300.361 5.107 0 40 DKAB CSCc1cc(Sc2ccccc2)nc(-c2ccccc2)n1 1382542 RUNJGKQDLVMCBJ-UHFFFAOYSA-N 324.474 5.158 0 40 DKAB Cc1cc(C)c(NC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 5559699 AUQGEWTXSXTLFS-UHFFFAOYSA-N 322.235 5.100 0 40 DKAB Fc1ccc(SCc2ccc(Cl)cc2F)cc1Cl 95733325 OHQFSOPSILRIKK-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CC4(CC[C@]3(C)[C@H]1CC2)OCCO4 118914862 RMMFWQIZXVCEAG-HLXURNFRSA-N 318.501 5.162 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361455 GQSKWUGPCIKZBL-JTQLQIEISA-N 306.755 5.758 0 40 DKAB CCc1nc(Nc2ccccc2Cl)c2oc3ccccc3c2n1 5215726 FPPSRJPEKFEPQE-UHFFFAOYSA-N 323.783 5.335 0 40 DKAB CCN(C(=S)Nc1cccc2ccccc12)c1ccccc1 5499533 UYEOGULKUHLQLT-UHFFFAOYSA-N 306.434 5.063 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1 11689922 SQAJQOXTNZRDRK-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB CCCCC/C=C\C/C=C/CCCCCCCC(=O)OCC 13507206 FMMOOAYVCKXGMF-UONSLQGUSA-N 308.506 6.363 0 40 DKAB Cc1ccc(CNc2ccc(Br)c(Cl)c2)cc1 59720551 KKJUXUNNPNLKHN-UHFFFAOYSA-N 310.622 5.023 0 40 DKAB Cc1scc(-c2csc(NCc3ccccc3)n2)c1C 96124456 VXGHXIRFRNCSJL-UHFFFAOYSA-N 300.452 5.101 0 40 DKAB Cc1cc(C)c(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1C 225645031 LVPOLYJUFAEVDG-KRWDZBQOSA-N 323.480 5.400 0 40 DKAB C[C@@H](CC(=O)c1ccc(F)cc1C(F)(F)F)CC(C)(C)C 394725163 NROXQABWVMGNIP-JTQLQIEISA-N 304.327 5.490 0 40 DKAB CCc1ccc2oc(-c3ccccc3)c/c(=N\CC(C)C)c2c1 1892416 MZLHBDAVKXGMRC-ZBJSNUHESA-N 305.421 5.219 0 40 DKAB Cc1ccc2nc(-c3ccsc3)c(NC3CCCCC3)n2c1 3911523 MFCNGMHJWBBFPA-UHFFFAOYSA-N 311.454 5.116 0 40 DKAB CC(C)c1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1 4663500 SEJTYEKAMNINSL-UHFFFAOYSA-N 310.422 5.383 0 40 DKAB Fc1ccc(OCc2cccc(C(F)(F)F)c2)c(Cl)c1 36719675 PJOZIWLRSJNRMI-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB Cc1ccc(C2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2F)cc1 100476088 LVUNXLQSNWTIHG-PMACEKPBSA-N 309.428 5.045 0 40 DKAB Cc1ccccc1NCc1ccc(OCc2ccc(F)cc2)cc1 409109683 JHMFZOAWTNKTEH-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CC(C)c1cc(N2CCCC[C@@H]2C(C)C)nc2c(O)cccc12 685937916 AWULDQQJVPMMOE-QGZVFWFLSA-N 312.457 5.079 0 40 DKAB CC(C)CNc1nc(-c2ccccc2Cl)nc2ccccc12 136895 KGTBIDTZMFCMBK-UHFFFAOYSA-N 311.816 5.018 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](Nc1nccs1)c1ccccc1 1463247 LTGJTXXOTGJMBI-SFHVURJKSA-N 319.433 5.134 0 40 DKAB Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(Cl)cc1 1465367 UXCKFJXUDPKFFB-UHFFFAOYSA-N 315.825 5.105 0 40 DKAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(c1ccccc1)c1ccccc1 3845582 KRVVIJQGWHRMOM-RFWXGWTQSA-N 318.460 5.460 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc2cccnc12 8189034 JDDOKKLLEBMWEY-UHFFFAOYSA-N 324.383 5.154 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2Cl)c(C)c1 13931346 PZIUMLGFGAGCCC-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB Cc1ccc(-c2nn(C)c(-c3ccc(C)c(C)c3)c2Cl)cc1C 17066553 LVZDBZSWUAPVNS-UHFFFAOYSA-N 324.855 5.641 0 40 DKAB Cc1cccc(C)c1OCCNc1cc(Cl)cc(Cl)c1 19737740 ZZZLXDWBWSKYCZ-UHFFFAOYSA-N 310.224 5.101 0 40 DKAB Cc1ccnc(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c1 228952497 TXOQAYRXPCBPDG-UHFFFAOYSA-N 320.236 5.171 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 254878005 RKBPEQSOVNNOBO-DVOMOZLQSA-N 307.821 5.247 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)cc1 309634 KHTVDWAHXXVGKV-UHFFFAOYSA-N 321.807 5.568 0 40 DKAB Cc1c(C)c2ccccn2c1Cc1c(C)c(C)c2ccccn12 987907 GNKQGFHDNCQCQL-UHFFFAOYSA-N 302.421 5.016 0 40 DKAB CC[C@@H](C)c1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1 2387678 BDIALNBTRJEFHG-GFCCVEGCSA-N 317.454 5.076 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc2ncsc2c1 2627246 URKHCIVWEGCQDS-LBPRGKRZSA-N 310.422 5.062 0 40 DKAB Cc1cc(C)c2nc(C(F)(F)F)nc(Nc3ccccc3)c2c1 4371997 OPOLKJXURCTPBA-UHFFFAOYSA-N 317.314 5.009 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1cc(F)c(F)cc1Cl 6232141 QINUVPAGEBHNQD-UHFFFAOYSA-N 323.770 5.302 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1SC(C)C 8041236 NENUZMHCCSVPIW-UHFFFAOYSA-N 319.857 5.401 0 40 DKAB CC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1 20048491 XJOFGWJRVQSFEJ-IBGZPJMESA-N 309.453 5.174 0 40 DKAB Clc1ccc2oc(C(c3ccccc3)c3ccccc3)nc2c1 226236568 KUKUMQTYVKTIOE-UHFFFAOYSA-N 319.791 5.661 0 40 DKAB CCc1ccccc1NCc1ccc(-c2ccc(Cl)cc2)o1 226240057 UPDCRGQTKLVVIS-UHFFFAOYSA-N 311.812 5.775 0 40 DKAB C[C@@H](CC(=O)c1cc(F)cc(C(F)(F)F)c1)CC(C)(C)C 575360891 KUJQEMUASPBRSF-JTQLQIEISA-N 304.327 5.490 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1C 1455074 ZEWPRDWVZWXEHT-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 3326339 LTZSTSCCONSBFN-UHFFFAOYSA-N 302.349 5.140 0 40 DKAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@H]1CC2)OCCO4 3849660 RMMFWQIZXVCEAG-SFUSBHMVSA-N 318.501 5.162 0 40 DKAB COc1ccc(C(c2ccc(C)s2)c2ccc(C)s2)cc1 4387192 MNIQFJSJECJHJQ-UHFFFAOYSA-N 314.475 5.615 0 40 DKAB COc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12 5081159 ULSKQMQZZCFDEQ-UHFFFAOYSA-N 314.384 5.298 0 40 DKAB O=C1/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21 6496337 CUUIWVSFBKFHDI-NTEUORMPSA-N 306.308 5.035 0 40 DKAB Clc1ccc(CSC(c2ccccc2)c2ccccc2)cc1 16477829 MTWCMRWALOZWCX-UHFFFAOYSA-N 324.876 6.363 0 40 DKAB CC(C)COc1ccccc1CNc1ccc(OC(C)C)cc1 19738263 AOSALISKVCFIPE-UHFFFAOYSA-N 313.441 5.121 0 40 DKAB Cc1ccc(Cl)cc1-c1ccc(CNCc2ccccc2)o1 20158627 MBTQOCNPIPYEDU-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C\C(=O)O 31162529 NLVMTSRTOGOFQD-JKYXLXOQSA-N 304.474 5.596 0 40 DKAB biogenic,in-vitro CC(C)CN1CCCC[C@@H]1c1cccnc1Nc1ccccc1 72214160 VSYLOKGYHGJIFA-LJQANCHMSA-N 309.457 5.008 0 40 DKAB CCC(CC)C(=O)c1ccc(Br)cc1C(F)(F)F 94676232 LMYBSZKKTXBXLU-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB Cc1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 96621744 FNVXMWZSFRSTQY-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1ccc(NCc2cccc(OCc3ccccc3F)c2)cc1 107028062 UMGBJYVCWGDPBB-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB C[C@H](CC(=O)c1cc(Br)ccc1F)CC(C)(C)C 168431717 YKXJSQYBGYITFZ-SNVBAGLBSA-N 315.226 5.233 0 40 DKAB CCCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223225046 XUUKUJWOAUTHBY-DOTOQJQBSA-N 317.473 5.039 0 40 DKAB CC[C@@H](C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1 320076705 VUIHJCKTHRLZMX-CYBMUJFWSA-N 310.290 5.221 0 40 DKAB Cc1ccc([C@H]2C[C@@H](c3ccccc3)c3ccccc3O2)cc1 1023957 OZJYCMJBTAEUDQ-RBBKRZOGSA-N 300.401 5.651 0 40 DKAB COc1ccc([C@@H]2C=C(c3cccs3)Oc3ccccc32)cc1 1412474 ORUSCTYQOFUADF-KRWDZBQOSA-N 320.413 5.322 0 40 DKAB CC1C(C)(C)P(=O)(Oc2ccc3ccccc3c2)C1(C)C 1761175 YGXHUDOSDIUDES-UHFFFAOYSA-N 302.354 5.704 0 40 DKAB c1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1 3609982 VNPWQZPLOBAPPO-UHFFFAOYSA-N 312.376 5.117 0 40 DKAB Cc1cccc2c1N[C@@]1(c3ccccc3)CCC[C@H]3CCCC[C@]231 4114293 NWONNNQBPGVKJU-SXSPYAJSSA-N 317.476 5.928 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@H]23)cc1C 5342585 YNYJWHKSWOEMFB-ATTRJDLJSA-N 323.480 5.571 0 40 DKAB Cc1cccc(Nc2ncnc3sc4c(c23)CCCCC4)c1C 5689684 DBYIECGLPHQRKV-UHFFFAOYSA-N 323.465 5.321 0 40 DKAB CCCCC(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 14258051 UFIRLGRLGJTHNU-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB CCCCN(CCCC)C[C@H](CC)N(CCCC)CCCC 22863442 QTRQUZKXZCGXTH-FQEVSTJZSA-N 312.586 5.569 0 40 DKAB Cc1ccc([C@H]2[C@H](C)CCCN2C(=O)Nc2ccccc2)cc1 84148745 CTDAEJCZORHQKQ-VQIMIIECSA-N 308.425 5.000 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1c(Cl)cccc1Cl 95916669 BMTLFVSJQNFGKV-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB CC(=O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@@H]12 118927421 JGUIPEZCCTYKJT-VTZQMFNYSA-N 318.501 5.351 0 40 DKAB Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3ccccn23)cc1 427568 GUSLYSMOBNBECA-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB CCCc1nc2c(c3c1sc1ccccc13)C(=O)CC(C)(C)C2 1278298 NMVMWDKJYMTFGX-UHFFFAOYSA-N 323.461 5.557 0 40 DKAB CCCC[C@@H](CC)CC[C@H](C)OC(=O)c1ccc(Cl)cc1 1586590 QCCQNTMNOKMXCE-LSDHHAIUSA-N 310.865 5.882 0 40 DKAB Fc1ccc(-c2ccc(CNCc3ccccc3Cl)o2)cc1 7524377 YTKOFXKMQUENER-UHFFFAOYSA-N 315.775 5.029 0 40 DKAB O=C(Nc1cccc2ccccc12)N1CCC[C@H]2CCCC[C@@H]21 16544926 MHCOHYXYJAQEBM-APWZRJJASA-N 308.425 5.026 0 40 DKAB CCCCN(CCCC)c1ccc(Br)cc1Cl 95915806 WTEACDQANSIGQL-UHFFFAOYSA-N 318.686 5.509 0 40 DKAB CCCOc1ccc(CNc2ccc(C)c(C)c2)cc1OCC 106994801 UHHRZHDOKITNSA-UHFFFAOYSA-N 313.441 5.103 0 40 DKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)CCC[C@@H]4[C@H]3CC[C@H]2C1 257346117 RHATZNKNQCGMSU-ZBGUWCLVSA-N 316.485 5.271 0 40 DKAB Cc1ccc(Sc2ccc(-c3nc4ccccc4s3)o2)cc1 409193833 MDAAUQIAGJWBJW-UHFFFAOYSA-N 323.442 6.016 0 40 DKAB Cc1ccc(C2=Nc3ccccc3N[C@@](C)(c3ccc(C)o3)C2)o1 550463 JRCPMUSCEXCKRZ-HXUWFJFHSA-N 320.392 5.341 0 40 DKAB Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc12)C(C)C 1016378 HPVMOVGLVQXJMS-UHFFFAOYSA-N 316.448 6.054 0 40 DKAB CCCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2 1802514 WVYQNIPSHQDBRA-UHFFFAOYSA-N 312.482 5.349 0 40 DKAB CCCC[C@@H](CC)CNC(=O)c1ccc(-c2ccccc2)cc1 2739000 HFBVHIQOHBWISY-QGZVFWFLSA-N 309.453 5.300 0 40 DKAB CCc1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1 5446585 WNPZKKYCUNYSQL-UHFFFAOYSA-N 318.416 5.015 0 40 DKAB O=C1Nc2ccc(Cl)cc2/C1=C\c1cccc(Cl)c1Cl 33736811 NKBLOWLBVSUSPL-IZZDOVSWSA-N 324.594 5.140 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 37377512 WJVKLVNEMXZQHY-UHFFFAOYSA-N 301.172 5.378 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1cccnc1SC(C)(C)C 72217443 AKIYKOLFTDWJCR-MRXNPFEDSA-N 306.519 5.155 0 40 DKAB CCc1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225321533 VPQLMMGXRGVZKT-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB O=C(CCC1CCCC1)c1ccc(OCc2ccccc2)cc1 310027548 WDAKCUIUWMYCEY-UHFFFAOYSA-N 308.421 5.419 0 40 DKAB CCCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl 409137933 ZUPYWMSXHTWUHU-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB Nc1cc2c(cc1C=Cc1ccccc1)C[C@H](c1ccccc1)N2 2049238501 OITGCMABNQUAFL-OAQYLSRUSA-N 312.416 5.149 0 40 DKAB Cc1ccsc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 53004 ZZALAFQUNLCGID-UHFFFAOYSA-N 316.429 5.781 0 40 DKAB Cc1cc(C)c2nc(C)cc(C(=O)Nc3ccc(Cl)cc3)c2c1 920321 CTSIMEYEUQSGHK-UHFFFAOYSA-N 324.811 5.066 0 40 DKAB Cc1cccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)c1 5818516 OVBKCBCFXUXVBD-UHFFFAOYSA-N 316.429 5.781 0 40 DKAB O=C(CCC1CCCCC1)Nc1ccccc1Oc1ccccc1 6340038 VMVZRXBKAQOGEZ-UHFFFAOYSA-N 323.436 5.778 0 40 DKAB CSc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8534870 HYAHMAZACNZRSG-RRCMXIFQSA-N 315.526 5.103 0 40 DKAB CCc1ccccc1NC(=O)CCc1ccc(C(C)(C)C)cc1 10366278 GGAXYKGMAHZPNF-UHFFFAOYSA-N 309.453 5.118 0 40 DKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(C)C)cc1 19162748 AXNZKQDVUAABGB-OAHLLOKOSA-N 313.466 5.238 0 40 DKAB CC(C)c1ccc(OCc2cccc(Br)c2)cc1 70238296 GCWWPTRGRSKDOO-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB FC(F)(F)c1ccc(-c2csc(Br)c2)cc1 72191861 AUQQNETXAJJNMN-UHFFFAOYSA-N 307.134 5.196 0 40 DKAB Cc1nc(SCc2ccccc2)ccc1SC(C)(C)C 72224504 ZRAFWJMLOUNUQE-UHFFFAOYSA-N 303.496 5.573 0 40 DKAB CC1=C[C@H](C)C2(COC([C@@H]3[C@@H](C)C=C(C)C[C@H]3C)OC2)[C@@H](C)C1 102136506 CXAHWQODSLYXFB-VBJHQNSUSA-N 318.501 5.206 0 40 DKAB C1=C(c2ccc(-c3ccccc3)cc2)Nc2ccccc2S1 104153212 GNKGQUSPINLOJP-UHFFFAOYSA-N 301.414 5.870 0 40 DKAB CCCCCc1ccc(-c2ccc(-c3ccc(F)cc3)nc2)cc1 3065702 SOQUCLUCBHYUNH-UHFFFAOYSA-N 319.423 6.287 0 40 DKAB O=C(Cc1cccc2ccccc12)Nc1cccc2ccccc12 5518939 LYGVWCILZWMUDM-UHFFFAOYSA-N 311.384 5.174 0 40 DKAB CC1=C[C@H](c2ccccc2)S[C@H]2[C@H]1C(C)=NN2c1ccccc1 253598850 UQLYKMAHZIEUDT-AQNXPRMDSA-N 320.461 5.259 0 40 DKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C[C@@]4(C)CC[C@H]32)C1 257345906 MUSSUDIZUKJZHB-KKNSKQTASA-N 316.485 5.127 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(SC(F)(F)F)cc1 575360741 HSJFWOHGCGTADA-LLVKDONJSA-N 304.377 5.698 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361556 QUAOVUUGNKSNGB-SNVBAGLBSA-N 322.754 5.638 0 40 DKAB Cc1cccc(C)c1NC(=O)/C=C/c1ccc(Cl)cc1Cl 1454893 RNAIKPUCRZAMPW-VQHVLOKHSA-N 320.219 5.262 0 40 DKAB Cc1[nH]c(C)c(-c2ccccc2Cl)c1C(=O)c1ccccc1 3058447 DRONAYPTLFRGAM-UHFFFAOYSA-N 309.796 5.183 0 40 DKAB CC(C)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 3328097 VLUOPMVGCODGRW-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB Cc1ccc(NC(=O)c2cc3ccccc3s2)c(Cl)c1 5241303 HBUZNZXIPNPILE-UHFFFAOYSA-N 301.798 5.115 0 40 DKAB Oc1ccc([C@@H]2Oc3ccccc3C=C2c2ccccc2)cc1 5760358 XYDAHTZKBPXZMI-NRFANRHFSA-N 300.357 5.067 0 40 DKAB C/C(CC1SCCCS1)=C(\C)CC1SCCCS1 8665453 CRVSHIMXJLJXGI-QXMHVHEDSA-N 320.614 5.495 0 40 DKAB COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C\C(=O)OC(C)C 9211293 NFGXHKASABOEEW-MEQKAPTFSA-N 310.478 5.062 0 40 DKAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccc(Cl)c1 59477493 LZMXSIBETDRLPF-ZRDIBKRKSA-N 323.779 5.252 0 40 DKAB Brc1ccc2c(c1)[nH]c1cc(-c3ccccc3)ccc12 2113933555 VRKACZDZEZKNMM-UHFFFAOYSA-N 322.205 5.751 0 40 DKAB C[C@@H](NCC[C@@H](c1ccccc1)c1ccco1)c1ccccc1 2296522 IXTPHWBYQLBLAU-XLIONFOSSA-N 305.421 5.152 0 40 DKAB Cc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)c(C)s2)cc1 3326995 FZTRJNDERILLBH-UHFFFAOYSA-N 321.489 6.391 0 40 DKAB CCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1 4699197 KDGWULBZBWAZMJ-OTYYAQKOSA-N 305.465 5.515 0 40 DKAB CCc1ccccc1Oc1ncnc2sc3c(c12)CCCCC3 6876108 UBKOCBAFVNWHDC-UHFFFAOYSA-N 324.449 5.315 0 40 DKAB Cc1cc(C)cc(O[P@](C)(=O)Nc2cc(Cl)ccc2C)c1 100808233 UGOQGQYARVSKOD-NRFANRHFSA-N 323.760 5.579 0 40 DKAB C[C@H](CC(=O)c1ccc(Cl)cc1C(F)(F)F)CC(C)(C)C 575360762 HXHTYZXAEBVZFK-SNVBAGLBSA-N 320.782 6.004 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360995 ZLKLZFDATKVDAU-JTQLQIEISA-N 306.755 5.758 0 40 DKAB Cc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1 1504250359 IGHMKYLNONIBKV-UHFFFAOYSA-N 306.205 5.223 0 40 DKAB CCc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O 205979 FJGGZLMHWURQIM-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB biogenic Cc1cccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)c1 529519 FIRJMDAKSBPEKM-UHFFFAOYSA-N 312.372 5.379 0 40 DKAB Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@@H](C)c1ccccc1 1196157 KCWLEYXMVGFASS-YWZLYKJASA-N 304.437 5.205 0 40 DKAB biogenic C[C@@H]1C[C@@H](N(C(=O)C(C)(C)C)c2ccccc2)c2ccccc2N1 1272920 WSIJSQLUABXOIM-DNVCBOLYSA-N 322.452 5.011 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl 3441384 YCHSQBRGBJPUOB-SNVBAGLBSA-N 323.770 5.384 0 40 DKAB CCC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1 8149374 QSJYAZKXYVUCLD-UHFFFAOYSA-N 311.768 5.273 0 40 DKAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2cccc3ccccc23)C1 16578046 RDJRVWWXPIWIKB-KKSFZXQISA-N 322.452 5.272 0 40 DKAB CC[C@H](CNc1ccc(Cl)c(Cl)c1)Oc1cccc(C)c1 19737737 GISMBBXAUQWOQJ-CQSZACIVSA-N 324.251 5.571 0 40 DKAB Cc1ccc(-c2csc(Nc3ccc(N(C)C)cc3)n2)cc1C 67321704 GVMOZIRIEPFCRP-UHFFFAOYSA-N 323.465 5.237 0 40 DKAB CCCCN1CCCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214102 CDNMNGCGCOQZKF-LJQANCHMSA-N 309.457 5.152 0 40 DKAB Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)c(Cl)c1 144357915 GXKOQXGZSIZHRB-UHFFFAOYSA-N 321.807 5.153 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 253595739 HYRVUPNSVAXEHE-YDETXVTLSA-N 318.501 5.162 0 40 DKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)CCC[C@@H]4[C@@H]3CC[C@H]2C1 257346115 RHATZNKNQCGMSU-FJEWGBTGSA-N 316.485 5.271 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(Cl)c1 409054859 WAJXVYIMLLOVLF-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB CC(C)(C)NC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 314089 MAYQABYBUMBMDF-UHFFFAOYSA-N 321.530 5.051 0 40 DKAB biogenic Cc1ccc(C)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1 364190 MKDPYUNBHQUPKL-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB CCc1cccc(C)c1NC(=O)c1cc(Cl)ccc1Cl 579640 AKQDRVNZNILYFD-UHFFFAOYSA-N 308.208 5.117 0 40 DKAB CCc1ccc([C@H]2CC(=O)c3c(ccc4ccccc34)N2)cc1 982144 VYIMIENDXKTYFI-LJQANCHMSA-N 301.389 5.142 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccn1)c1cccs1 1096541 XMYZGYQFSMGILO-IBGZPJMESA-N 319.433 5.134 0 40 DKAB CC(C)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 2512686 GNYJVOUTDLAFDR-UHFFFAOYSA-N 307.437 5.261 0 40 DKAB Cc1cc2ccccc2n1/C=C/C1=[N+](C)c2ccccc2C1(C)C 4365581 IRXNMOBZJCAZII-UHFFFAOYSA-N 315.440 5.127 0 40 DKAB CC1=Nc2ccccc2S[C@@H](c2c(Cl)cccc2Cl)C1 5722737 WDWFSZMSQVMPRQ-OAHLLOKOSA-N 322.260 6.323 0 40 DKAB O=C(Nc1c(Cl)cc(Cl)cc1Cl)NC1CCCCC1 6925584 FFHUOJMDPMAJOY-UHFFFAOYSA-N 321.635 5.101 0 40 DKAB Cc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1C 20136171 ISBCRJRCXAZQPJ-UHFFFAOYSA-N 302.421 5.474 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1cccc(F)c1Cl 95916659 WFRMYLZMQGHKBL-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C 359453 SPFQQPFIYXPEBC-UHFFFAOYSA-N 322.408 5.159 0 40 DKAB Cc1ccc(C)c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 1006429 YQZHBOMYOVXHLA-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2ccccc2c1 2632312 XVMYJLSGHPKHOJ-UHFFFAOYSA-N 323.395 5.759 0 40 DKAB O=C(COc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 3378736 SIIXZMNSNNJWJM-UHFFFAOYSA-N 322.791 5.269 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Nc1ccccc1[C@@H](C)CC 13944155 IBKAGZJUCSQYOM-HOTGVXAUSA-N 324.468 6.358 0 40 DKAB CC1CCC2(CC1)N=C1CC[C@H](C)C[C@@H]1C1(CCC(C)CC1)N2 19319290 SNCVDKMWIGLGTO-CAORYKIWSA-N 316.533 5.322 0 40 DKAB Cc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1C 33327177 GRXDSXGAKSXTKY-UHFFFAOYSA-N 321.207 5.066 0 40 DKAB COc1ccc2cc(C(=O)/C=C/C=C\c3ccccc3)ccc2c1 35400776 FKVBUQOJLOPDAX-VTBWALSUSA-N 314.384 5.301 0 40 DKAB Cc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c(Cl)c1 73634689 HMPHFTBMRCTGJZ-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1cccc3ccccc13)C2 100994596 YLWYNXPSKWYZEM-KLHJMIIUSA-N 323.436 5.603 0 40 DKAB COc1c(Cl)cc(CNc2ccc(C)c(C)c2)cc1Cl 106976607 YSITYMJZYVOYLW-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB CCCC[C@@H](CC)C(=O)c1c(F)cc(Br)cc1F 575362511 SAPDNYBIJXPDOH-SECBINFHSA-N 319.189 5.126 0 40 DKAB Cc1ccc(N(Cc2cccc(Br)c2)C(C)C)cc1 585090194 IATAARGUSOTMHI-UHFFFAOYSA-N 318.258 5.173 0 40 DKAB FC(F)(F)C1=Nc2ccccc2N(c2ccc(Cl)cc2)C1 31926 JRJZYDLAMODODA-UHFFFAOYSA-N 310.706 5.127 0 40 DKAB FC(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1 60992 OTZUIYHOMVYFBD-UHFFFAOYSA-N 320.289 5.184 0 40 DKAB CC[C@@]1(C)C[C@](CCNCc2ccco2)(CCC(C)C)CCO1 2111528 VHLPQWRVCDNNDT-PMACEKPBSA-N 321.505 5.161 0 40 DKAB biogenic CCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)Nc2ccccc21 2278826 IEWUOHBNFNISPL-OXJNMPFZSA-N 322.452 5.155 0 40 DKAB O=C1c2ccccc2-c2ccc(N3CCCCC3)c3cccc1c23 5002579 ZYVHIJUICVOWDF-UHFFFAOYSA-N 313.400 5.042 0 40 DKAB Cc1cc(Nc2ccccc2)c2ccc(C(F)(F)F)cc2n1 5520700 JAYHIQLHYZOPOY-UHFFFAOYSA-N 302.299 5.306 0 40 DKAB CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCC2)cc1 6170639 ICBSLLZHARYRNM-UHFFFAOYSA-N 301.459 5.020 0 40 DKAB Fc1ccc(C2=Nc3ccccc3S[C@H](c3ccco3)C2)cc1 6757353 FOEXBEWMZYEZGX-IBGZPJMESA-N 323.392 5.777 0 40 DKAB Fc1ccccc1-c1ccc(CNC2CCCCCCC2)o1 7524353 VPYPEWNWJROGDG-UHFFFAOYSA-N 301.405 5.288 0 40 DKAB Cc1nc(S[C@@H](C(=O)c2ccccc2)c2ccccc2)oc1C 9146158 QAQYZDOOSYLYGV-GOSISDBHSA-N 323.417 5.008 0 40 DKAB CC1(C)OS2(OC(C)(C)c3ccccc32)c2ccccc21 1559275 PEWHSKYVHSWVFA-UHFFFAOYSA-N 300.423 5.270 0 40 DKAB CC(C)(C)c1ccc(C(C)(C)C)c2c1OC(c1ccccc1)O2 2275410 PXSBQFKSGMTHOZ-UHFFFAOYSA-N 310.437 5.752 0 40 DKAB CCCCCC[C@@H](SCCCC)C(=O)c1cc(C)ccc1O 5418378 XRYDONFHCCTRJW-GOSISDBHSA-N 322.514 5.756 0 40 DKAB CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 11638352 NVZZLROISXYPTJ-UHFFFAOYSA-N 303.814 5.269 0 40 DKAB CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(Cl)c23)C1 13535039 AUSRDCTULOEREA-JTQLQIEISA-N 320.889 5.373 0 40 DKAB CCc1ccc(NCc2cc(Cl)cc(Cl)c2OC)cc1 409119501 SQPKIHVWDPMOFB-UHFFFAOYSA-N 310.224 5.177 0 40 DKAB Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Cl 3549017 FHBAFWRZNGEPOG-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 6273126 YSBFLLZNALVODA-MOPGFXCFSA-N 312.497 6.375 0 40 DKAB biogenic c1ccc(N(c2ccc3ccccc3c2)c2cccs2)cc1 16487908 YKASHJVFSGFRDT-UHFFFAOYSA-N 301.414 6.371 0 40 DKAB CCc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 226240005 IQCFNPJPPPWJJO-UHFFFAOYSA-N 311.812 5.775 0 40 DKAB Clc1nc2ccccc2nc1Oc1ccc2ccccc2c1 408758111 VMOCWJSHDSDQEO-UHFFFAOYSA-N 306.752 5.229 0 40 DKAB Cc1cc(C)cc(CCCCCCCCCCCC(=O)O)c1 3191741 GRDWEVIBBHKSMK-UHFFFAOYSA-N 304.474 5.832 0 40 DKAB biogenic Cc1cccc(Oc2ccccc2NC(=O)C[C@@H]2C=CCC2)c1 12816774 AEUBORDAVBHTTD-MRXNPFEDSA-N 307.393 5.082 0 40 DKAB Nc1cccc(Cl)c1Oc1ccccc1Cc1ccccc1 14629252 AUVYOKVMOFPVMV-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cccc(Cl)c2F)c1 71326172 LGHGFESMVGNWPL-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB CCCN1CCC[C@H]1c1cccnc1SC1CCCCC1 72217303 JCURQQIGCYCHPR-KRWDZBQOSA-N 304.503 5.053 0 40 DKAB CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]2C1 118914997 QJHPWKSKVITBLP-TVWVXWENSA-N 302.502 5.624 0 40 DKAB CSc1nc(Oc2ccccc2)c2sc3ccccc3c2n1 1406882 DURILSDQIOJZEY-UHFFFAOYSA-N 324.430 5.359 0 40 DKAB c1ccc(Cc2nc3ccccc3n2CCC2CCCCC2)cc1 2695527 TXRXXLBWYHLZCC-UHFFFAOYSA-N 318.464 5.598 0 40 DKAB CC[C@@]1(C)C[C@](CCN[C@@H](C)c2ccccc2)(C(C)C)CCO1 4073466 TWAQDSARJYWGDY-SESVDKBCSA-N 317.517 5.349 0 40 DKAB CCc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1 4746254 PQFHTSBRDSGFOO-UHFFFAOYSA-N 314.841 5.770 0 40 DKAB CCc1cccc(CC)c1NC(=S)Nc1ccc(Cl)cc1 13789027 HIHKWXNZHCAOBO-UHFFFAOYSA-N 318.873 5.274 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1F 15423082 VUAANHBSSDWFEP-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1 22008763 FWULFEHVLSQUBD-UHFFFAOYSA-N 321.401 5.449 0 40 DKAB in-vitro Cc1sc2ncnc(Oc3ccc4ccccc4c3)c2c1C 87837 XGDRQEOMFDRNQW-UHFFFAOYSA-N 306.390 5.254 0 40 DKAB COc1ccc([C@H](CCN[C@H](C)c2ccccc2)C(C)C)cc1 1836398 FSRSEQHPNWNBKP-DYESRHJHSA-N 311.469 5.176 0 40 DKAB Clc1nc(-c2ccccc2)c(-c2ccccc2)nc1Cl 1870392 WFCQMAPVGQKSBR-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CC(C)(C)c1ccc(C(=O)Oc2cccc3ccccc23)cc1 5379960 SEVXWOCQIHNHMT-UHFFFAOYSA-N 304.389 5.357 0 40 DKAB Cc1ccc(NC(=O)c2sc3ccccc3c2C)c(Cl)c1 7403504 QUQIYWNHXGFLJP-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB Cc1ccc(Cl)cc1Nc1ccc(F)c2c1C(=O)C[C@@H]2C 12788753 NBHMVKVYTFXNDQ-JTQLQIEISA-N 303.764 5.221 0 40 DKAB Cc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1Cl 20876546 SLPBPJIBJNXPIO-UHFFFAOYSA-N 303.833 5.331 0 40 DKAB Cc1ccc(-c2cc(C(F)F)nc(NCCC(C)C)n2)cc1C 36614160 ILKRRRFIYWLIRU-UHFFFAOYSA-N 319.399 5.156 0 40 DKAB CC(C)C(=O)Nc1ccccc1SCc1ccc(Cl)cc1 223877737 RWAKJRSNZZCJBN-UHFFFAOYSA-N 319.857 5.227 0 40 DKAB Cc1ccc2c(c1)c1nc(C)sc1n2Cc1ccccc1F 2229538 NVZSPUIREVAGRC-UHFFFAOYSA-N 310.397 5.055 0 40 DKAB CSc1ccccc1CCC(=O)c1cc(F)cc(Cl)c1 2516629 LCDQLIMDFSJZQP-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB Cc1ccc(NC(=O)/C=C\c2cccc3ccccc23)cc1C 12955241 AGISHRROGWYVBN-QBFSEMIESA-N 301.389 5.109 0 40 DKAB CN(C(=O)CCc1cccs1)c1ccccc1-c1ccccc1 64815588 BJXBCGLKXLLVPA-UHFFFAOYSA-N 321.445 5.011 0 40 DKAB CCCCN1CCCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214223 GHAGBIQOWDTXBN-FQEVSTJZSA-N 323.484 5.177 0 40 DKAB CC(C)(C)c1ccc(-c2cccc(C(=O)C(F)(F)F)c2)cc1 95728901 OMNYAHMXVPTVDC-UHFFFAOYSA-N 306.327 5.396 0 40 DKAB CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118919916 JMAPHBFIBIHSIT-PMJYHDSJSA-N 302.502 5.624 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(C)CC[C@@H](C)C1(C)C 245239595 KUIUAKXGBZCXLV-RXFYRGCNSA-N 308.506 5.453 0 40 DKAB Cc1ccc(-c2nc(Nc3ccccc3F)sc2C)cc1C 409046426 KOAAHJGHSJNESW-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2ccc(Cl)c(Cl)c2)c1 2517721 CZSVZULBFBAFFI-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C1c2ccccc2C([C@H]2N=Nc3ccccc32)c2ccccc21 6576074 IFUCQPXYMVJXEY-FQEVSTJZSA-N 310.356 5.202 0 40 DKAB Cc1cccc(-c2cc(Nc3ccc(C)c(C)c3)nc(C)n2)c1 15859101 DNFWHHULLUVCHV-UHFFFAOYSA-N 303.409 5.121 0 40 DKAB FC(F)(F)c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 36614329 OJMVMUKIWYWYRP-UHFFFAOYSA-N 324.689 5.076 0 40 DKAB CCCCN(CCCC)[C@@H](C(=O)c1ccccc1)c1ccccc1 1665657 WDLRYIZBHYATJE-OAQYLSRUSA-N 323.480 5.513 0 40 DKAB c1ccc2c(c1)C[C@@H](c1ccc3ccccc3c1)c1ccccc1-2 2077487 XZJGEQFYFHYWTH-DEOSSOPVSA-N 306.408 6.195 0 40 DKAB Clc1cc(Cl)c2cccc3c2c1N=C3N1CCCCCC1 3242618 DJRZLGMPZYDCQL-UHFFFAOYSA-N 319.235 5.414 0 40 DKAB CCCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 3455793 YPWSMRKPCNFPTQ-UHFFFAOYSA-N 318.873 5.492 0 40 DKAB Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1C 5546817 BOWKUTAYKRUIOG-UHFFFAOYSA-N 301.389 5.223 0 40 DKAB Cc1cccc(COC(=O)c2ccccc2Nc2ccccc2)c1 6256570 WAJDRIQEIBKLES-UHFFFAOYSA-N 317.388 5.096 0 40 DKAB Clc1ccc(-c2cc3ccccc3nc2N2CCCCC2)cc1 19925358 JIXSPCUJKUZLLD-UHFFFAOYSA-N 322.839 5.546 0 40 DKAB CCc1cccc2c(CN[C@@H](c3ccccc3)C(C)C)c[nH]c12 32750802 JTYPMMCDDQDILG-HXUWFJFHSA-N 306.453 5.217 0 40 DKAB CC1(/C(F)=C(\F)c2ccccc2)c2ccccc2-c2ccccc21 50073108 BFLNQUBVTSMSFY-QZQOTICOSA-N 318.366 6.281 0 40 DKAB Cc1[nH]c2ccccc2c1CSc1nc2ccccc2s1 59417491 QOKKIIGWQPSAFC-UHFFFAOYSA-N 310.447 5.378 0 40 DKAB CC(C)=C1[C@@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 71785922 UCAFBLGDCFTWBS-KNVOCYPGSA-N 322.062 6.611 0 40 DKAB CCCOc1ccc(CNc2ccc(CC)cc2)cc1Cl 409109996 PDQDCWJOBCZTPQ-UHFFFAOYSA-N 303.833 5.303 0 40 DKAB OC(C/C=C/c1ccccc1)(c1ccccc1)c1ccccc1 1757192 YQOIJZXJKOHXIH-JLHYYAGUSA-N 300.401 5.026 0 40 DKAB Cc1ccc(Sc2snnc2-c2ccc(Cl)cc2)cc1 3118883 FITHLHMMMJOGSN-UHFFFAOYSA-N 318.854 5.318 0 40 DKAB Cc1ccc(O)c(SC(C)(C)Sc2cc(C)ccc2O)c1 3668721 WZWSIVGGFRVGRH-UHFFFAOYSA-N 320.479 5.335 0 40 DKAB CC(C)CC[C@@H](CCNC/C=C/c1ccccc1)c1ccco1 4084570 DTNUQKLVXWBJHG-FXVWLTTGSA-N 311.469 5.493 0 40 DKAB biogenic CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C)c(C)c1 4524918 XMLSAKGJHMBODU-VXPUYCOJSA-N 308.450 5.086 0 40 DKAB COc1ccc2c(c1)-c1cc(OC)ccc1C2(C)c1ccccc1 4900451 CGPYNCXTSQZBLC-UHFFFAOYSA-N 316.400 5.039 0 40 DKAB O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCCCCC1 6393838 AUKOXXQFXBNWOK-UHFFFAOYSA-N 321.464 5.125 0 40 DKAB Cc1c(Cl)cccc1-c1ccc(CNC2CCCCC2)o1 7538713 QDWJZYOVIZTYEA-UHFFFAOYSA-N 303.833 5.331 0 40 DKAB CC1(C)S[C@@H](c2ccccc2)S[C@@H](c2ccccc2)S1 17417876 QRLLCXRATXJUBS-IYBDPMFKSA-N 318.532 6.333 0 40 DKAB Cc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)c(C)c1 28540099 AJIGESAVMYMOPD-UHFFFAOYSA-N 311.454 5.122 0 40 DKAB CC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1 29469549 YJVFSITVRZYTHO-DQRAZIAOSA-N 300.401 5.761 0 40 DKAB in-vivo Cc1ccc(COc2ccccc2CNc2cccc(C)c2)cc1 409112927 MLILSXBFXRNJQA-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1[nH]c2ccccc2c1-c1ncc(C(F)(F)F)cc1Cl 1397491 DFUZKSKLYCWMQD-UHFFFAOYSA-N 310.706 5.211 0 40 DKAB CC[C@@H](C)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 6366335 HDCAHZHFAZNAJG-NRMKIYEFSA-N 324.855 5.906 0 40 DKAB CCc1ccc(NCCC(=O)c2ccc(C(C)(C)C)cc2)cc1 8782954 LQKDXLGZPQWUIT-UHFFFAOYSA-N 309.453 5.231 0 40 DKAB Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12 14629427 PEXIVNBWPCQKBP-UHFFFAOYSA-N 304.176 5.521 0 40 DKAB Cc1ccc(-c2cc(Nc3cccc(C)c3C)nc(C)n2)cc1 15859117 XTYLGHOEKUYDMU-UHFFFAOYSA-N 303.409 5.121 0 40 DKAB Fc1ccccc1CNc1ccc(SC(F)(F)F)cc1 35041186 YVMRLFDHVZCHJT-UHFFFAOYSA-N 301.308 5.050 0 40 DKAB c1ccc(-c2ccc3c4c(c5c(c3c2)CCCC5)CCCC4)cc1 68568930 FDHZYFYTURWNRU-UHFFFAOYSA-N 312.456 6.264 0 40 DKAB CC[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 390291967 PDGINPYPPWWSCT-OAQYLSRUSA-N 300.401 5.730 0 40 DKAB c1ccc2c(OCOc3cccc4ccccc34)cccc2c1 2362803880 YBNWENDKCALCRK-UHFFFAOYSA-N 300.357 5.408 0 40 DKAB CC(C)(C)c1ccc(C(=O)Oc2cccc3c(O)cccc23)cc1 383798 FOGCZBILDSZTOO-UHFFFAOYSA-N 320.388 5.062 0 40 DKAB CC(C)CCC[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 2158694 VFDMMNYPTYQDAX-KRWDZBQOSA-N 309.453 5.298 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1ccccc1C(F)(F)F 2517295 RTTNJWMKHIWNOY-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB Nc1ccccc1-c1c(-c2ccccc2)noc1-c1ccccc1 3844654 JIXADDUNTHHMTI-UHFFFAOYSA-N 312.372 5.258 0 40 DKAB biogenic Cc1cccc(NC(=O)c2ccccc2Cc2ccccc2)c1C 7610040 NUKNINQHPIVZDA-UHFFFAOYSA-N 315.416 5.147 0 40 DKAB C[C@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccco1 7907981 MLXNHCKUQYZXLJ-LBPRGKRZSA-N 321.405 5.124 0 40 DKAB Cc1cccc(NCc2ccccc2OCc2ccccc2)c1 409116396 IXPKPIBONLJOOI-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Clc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1 1926046 PDSJCXNLXUCSED-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB CCN(CC)C[C@@H](C)N1c2ccccc2Sc2ccccc21 5333442 MIZXBSCGYUXXLJ-OAHLLOKOSA-N 312.482 5.020 0 40 DKAB CC(=O)N[C@@H]1CC[C@@H](C2CCCCC2)C[C@@H]1C1CCCCC1 5663119 JBDZDVLYEAXETB-VAMGGRTRSA-N 305.506 5.068 0 40 DKAB COc1cc2c(cc1NC(=O)C1CCCCC1)oc1ccccc12 6230001 HJRPMILZYXSXBO-UHFFFAOYSA-N 323.392 5.113 0 40 DKAB C[C@H]1CCCC[C@H]1Nc1nc(-c2ccccc2)nc2ccccc12 6839587 VIPWSFDPOBYCGA-MAUKXSAKSA-N 317.436 5.287 0 40 DKAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)C(C)(C)C 14257879 IUSCLZCKDGFDDA-UHFFFAOYSA-N 324.449 5.256 0 40 DKAB Cc1ccc(-c2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 84847148 SZRKBHGWZOAMML-UHFFFAOYSA-N 305.446 5.664 0 40 DKAB CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)cc1C 225633690 QZHOPAILCPRZSJ-NRFANRHFSA-N 321.464 5.063 0 40 DKAB CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257345633 DIRFKRKDYVZWDV-DYYHUOPESA-N 302.502 5.624 0 40 DKAB O=C(CCCCCBr)c1cc(Cl)cc(Cl)c1 382674904 MFRPBTSWCAYAKN-UHFFFAOYSA-N 324.045 5.131 0 40 DKAB O=C(c1ccc(Cl)cc1)c1ccc2c(c1)Cc1ccccc1-2 2343717 CZWRFTKBIDVXAP-UHFFFAOYSA-N 304.776 5.142 0 40 DKAB CC[C@@H](C)Cn1c(/C=C/c2ccccc2OC)nc2ccccc21 5024200 BDBRUVQVLVLWBJ-FIFPYPGSSA-N 320.436 5.261 0 40 DKAB C1CSCCSCCCS[C@H]2CCCC[C@@H]2SC1 5566985 FXFGLYRNCVPDND-KBPBESRZSA-N 322.630 5.024 0 40 DKAB CC(C)Sc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 44086944 URIIMEMIDVHXCW-UHFFFAOYSA-N 312.413 5.179 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/C=C/[C@H](O)CCCC(=O)O 256134423 KGIJOOYOSFUGPC-LEUZKFPSSA-N 320.473 5.188 0 40 DKAB in-vitro Clc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1 495063 JADZPDYRQQOWOU-UHFFFAOYSA-N 304.780 5.322 0 40 DKAB CCOP(=O)(OCC)C1c2ccccc2-c2ccccc21 1682478 CISASYWQKRLIQR-UHFFFAOYSA-N 302.310 5.023 0 40 DKAB CCCC1CCC(C2CCC(c3ccc(O)c(F)c3)CC2)CC1 3108544 SSOSIRRHYUIUAP-UHFFFAOYSA-N 318.476 6.412 0 40 DKAB CCCCCCC1CCC(c2ccc(C(N)=O)c(Cl)n2)CC1 3108587 QRKXECXGMXGSNP-UHFFFAOYSA-N 322.880 5.078 0 40 DKAB COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C\C(=O)OC(C)C 4474620 NFGXHKASABOEEW-WTPASGINSA-N 310.478 5.062 0 40 DKAB CC1(C)CCCCCC[C@H]2C[C@H]2CCCCCC(C)(C)C1=O 5538567 APFUKGAGJOUSBI-ZWKOTPCHSA-N 306.534 6.549 0 40 DKAB Cc1c(C(=O)N(C)C2CCCCC2)oc2c1ccc1ccccc12 6847984 VXIFKQFTNALHMN-UHFFFAOYSA-N 321.420 5.299 0 40 DKAB Cc1ccc(N(Cc2cccs2)C(=O)c2cccc(C)c2)cc1 27584539 MNQGKUSZPFVPIV-UHFFFAOYSA-N 321.445 5.212 0 40 DKAB Cc1ccc(-c2nc(-c3nc(-c4ccccc4)c(C)[nH]3)co2)cc1 95468289 XCLNZVLSVZBSBY-UHFFFAOYSA-N 315.376 5.016 0 40 DKAB Brc1ccccc1-c1nc2cccc3cccc([nH]1)c32 145230579 OKYPNTZGMPHJCR-UHFFFAOYSA-N 323.193 5.146 0 40 DKAB C[C@@H]1CCCCN1Cc1ccc2oc(-c3cccc(F)c3)nc2c1 216841968 FIXRZEALKGTDRL-CQSZACIVSA-N 324.399 5.008 0 40 DKAB C[C@@H](CC(=O)c1cc(Cl)cc(Cl)c1Cl)CC(C)(C)C 575361418 CSODGZJLUVTRCN-VIFPVBQESA-N 321.675 6.292 0 40 DKAB CCCC[C@@H](CC)CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 5466888 MUXJYVCLDXSNKT-OKACTXMXSA-N 315.501 5.330 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)Nc1cccc2ccccc12 16611272 SYSJFVLNNRKYJU-OAHLLOKOSA-N 318.420 5.997 0 40 DKAB CCCCN(CCCC)C[C@@H](CC)N(CCCC)CCCC 22862598 QTRQUZKXZCGXTH-HXUWFJFHSA-N 312.586 5.569 0 40 DKAB C[Sn](C)(C1CCCCC1)C1CCCCC1 195765500 NXFVDKVUPVYTHC-UHFFFAOYSA-N 315.089 5.363 0 40 DKAB CC[C@@H](C(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccccc1 575357283 CANIMQBLNNLSNZ-LJQANCHMSA-N 318.391 5.869 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ccccc2c1 826232 WZYJDNGSKRVUPE-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB CC(=O)c1ccc(-c2ccc(-c3nc4ccccc4s3)o2)cc1 6297471 YQQORIJVYGLTQA-UHFFFAOYSA-N 319.385 5.426 0 40 DKAB CCOc1ccccc1NC(=O)c1oc2cc(C)c(C)cc2c1C 6657287 LVIBIDAAVRFLGT-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB Cc1cccc(NC(=S)N[C@@H](CC(C)C)c2ccccc2)c1 8085059 OOUPKFWXTLXJPK-SFHVURJKSA-N 312.482 5.069 0 40 DKAB C[C@@H](NCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 8534886 GAAOIVJZNULHPE-PGBRGIIUSA-N 303.877 5.035 0 40 DKAB CC[n+]1ccc(/C=C/c2c[nH]c3ccc(C)cc23)c2ccccc21 8739687 MGOUEEJSKUMINX-UHFFFAOYSA-O 313.424 5.107 0 40 DKAB Nc1cc(C(F)(F)F)ccc1Oc1cccc2ccccc12 14629531 LRWHIPFREBWQIV-UHFFFAOYSA-N 303.283 5.233 0 40 DKAB Cc1csc(SCc2coc(-c3cccc(Cl)c3)n2)n1 26034769 IYTKYEJVYOCBBX-UHFFFAOYSA-N 322.842 5.052 0 40 DKAB Cc1cc(OC(=O)c2ccc(F)cc2)c(C(C)C)cc1Cl 383672 XQBUAAFRYSBZSH-UHFFFAOYSA-N 306.764 5.130 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2ccc(C(C)(C)C)cc2)c1 5898558 RVTOTMHHIAAFFP-UHFFFAOYSA-N 312.482 5.410 0 40 DKAB CCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 9141012 DDDBSTDTIMOWGQ-UHFFFAOYSA-N 310.422 5.010 0 40 DKAB Cc1ccn2c(NC(C)(C)C)c(-c3ccc(Cl)cc3)nc2c1 320198 ZMBFGENVCCTNEF-UHFFFAOYSA-N 313.832 5.174 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)C12CC3CC(CC(C3)C1)C2 4323235 LISQMEJBSLRQHD-UHFFFAOYSA-N 324.251 5.148 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 5413940 KEJCMAFXDLBIDQ-UHFFFAOYSA-N 308.208 5.369 0 40 DKAB O=C(Nc1ccc(Cl)cc1F)c1cc2c(s1)CCCCC2 6388631 DSAOBJIQNFACLJ-UHFFFAOYSA-N 323.820 5.062 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)c(Cl)c1)c1ccccc1 13931550 VSDORTPVHCXGMU-MRXNPFEDSA-N 318.873 5.086 0 40 DKAB CCn1c(SCc2ccc(Cl)cc2)nc2ccccc21 34783730 UTTBTGYRWXUPKS-UHFFFAOYSA-N 302.830 5.002 0 40 DKAB Cc1ccc(-c2nc(Cc3ccccc3)c3ccccc3n2)cc1 57291945 IFJQSGKSJDBUJG-UHFFFAOYSA-N 310.400 5.196 0 40 DKAB COc1cccc2c1[C@@H]1c3ccccc3Sc3cccc(c31)O2 5520058 VWVVGKLRZSAORA-SFHVURJKSA-N 318.397 5.446 0 40 DKAB Clc1ccc(CNc2nc3ccccc3s2)c(Cl)c1 5731762 VEXPIZJNJCEDJQ-UHFFFAOYSA-N 309.221 5.215 0 40 DKAB c1cc2c(s1)[C@H]1CCCC[C@H]1OC21C2CC3CC(C2)CC1C3 12360686 HPOOYLHDSCGGJS-OLZZBSKPSA-N 314.494 5.456 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 12656865 XENJGIABFDWSKQ-BZDFKLGJSA-N 318.545 5.950 0 40 DKAB biogenic Cc1cc([C@H](C)N[C@H]2CCCC[C@@H]2C(F)(F)F)c(C)s1 37099546 AKEYLSILDWQOSZ-BPNCWPANSA-N 305.409 5.137 0 40 DKAB CCCCc1ccc(NC(=O)Nc2cccc(F)c2C)cc1 51354491 AUMYRSPQFTUPPD-UHFFFAOYSA-N 300.377 5.121 0 40 DKAB Cc1ccc(Nc2nc(-c3ccccc3Cl)cs2)c(C)c1 67321737 SOBIPDRXEKCCJD-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Clc1ccc2nc(/C=C/c3ccccc3)nc(Cl)c2c1 85210695 ZOGLWQMNYWJMIF-RMKNXTFCSA-N 301.176 5.107 0 40 DKAB C[C@H]1C[C@@H]1c1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1 93176772 CPKBCIWNGQZPGT-CBAPKCEASA-N 313.615 5.227 0 40 DKAB C[C@@H](CC(=O)c1ccc(C(F)(F)F)cc1Cl)CC(C)(C)C 575361472 IWWNUJYDHWQHSJ-JTQLQIEISA-N 320.782 6.004 0 40 DKAB CCCCN[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 2193138 ABJJWOOQGZBFFL-INIZCTEOSA-N 317.885 5.478 0 40 DKAB Nc1cc(-c2ccc(C3CCCCC3)cc2)nn1-c1ccccc1 3399179 GVIJTRBXAFYKPX-UHFFFAOYSA-N 317.436 5.169 0 40 DKAB Clc1ccc(-c2ccc(CNC3CCCC3)o2)c(Cl)c1 7538845 YHXGAJZMLZBEEH-UHFFFAOYSA-N 310.224 5.286 0 40 DKAB Cc1ccoc1C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1 32787380 RRNYJJBVSPJXGZ-UHFFFAOYSA-N 317.344 5.254 0 40 DKAB CCOc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 38983183 RFYJJMFVKAYBBO-UHFFFAOYSA-N 314.384 5.764 0 40 DKAB CCSc1ccccc1NC(=O)Nc1cccc(Cl)c1 222630652 OBYGROOVWRZHCX-UHFFFAOYSA-N 306.818 5.096 0 40 DKAB CCn1c(C)c(C)c2cc(C(=O)Nc3ccc(C)c(C)c3)ccc21 355615 KUNJEDJUMLSZFF-UHFFFAOYSA-N 320.436 5.147 0 40 DKAB CC(C)(C)C(=O)Cc1c(C(C)(C)C)[nH]c2ccc(Cl)cc12 1410407 HUBFULCARAMJSY-UHFFFAOYSA-N 305.849 5.277 0 40 DKAB CC1C(C)(C)P(=O)(Oc2cccc3cccnc23)C1(C)C 1761173 QBMUKOBCGDNZNQ-UHFFFAOYSA-N 303.342 5.099 0 40 DKAB Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)o1 4143085 MYKRSBIKDJVJIH-LJQANCHMSA-N 320.367 5.083 0 40 DKAB Cc1cccc(C)c1NC(=O)CCSc1ccc(Cl)cc1 6302620 LTOKZCRQAYFOQX-UHFFFAOYSA-N 319.857 5.078 0 40 DKAB O=C(Cc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 14137526 JONHRWJLZDMHBE-UHFFFAOYSA-N 311.384 5.174 0 40 DKAB Clc1ccc2ccccc2c1/C=C/c1nc2ccccc2s1 16931258 PTNLONGVLIREFR-ZRDIBKRKSA-N 321.832 6.273 0 40 DKAB Cc1cc(C)c2nc(Nc3nc4ccccc4s3)sc2c1 57352456 OZASXDXTESSSNZ-UHFFFAOYSA-N 311.435 5.266 0 40 DKAB Clc1ccc2[nH]c(-c3ccc4c5c(cccc35)CC4)nc2c1 226296195 PMXJCBAFPWXXQM-UHFFFAOYSA-N 304.780 5.135 0 40 DKAB CCCOc1ccc(CNc2ccc(OCC)cc2)cc1Cl 409117730 OVSZUEVKXJNFIE-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB CCC(CC)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358054 GPIPWILSNKNOSC-UHFFFAOYSA-N 318.363 5.163 0 40 DKAB Cc1ccc2nc(-c3cc(Cl)c(O)c(Cl)c3)sc2c1 570146 BEHDFRBIKJVNGX-UHFFFAOYSA-N 310.205 5.284 0 40 DKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 2066266 UZMPKGLRAOKGIS-UHFFFAOYSA-N 324.379 5.726 0 40 DKAB Cc1ccccc1[C@H]1N=C(O)c2c(-c3ccccc3)csc2N1 4571795 DKJUOVKJGADHJH-KRWDZBQOSA-N 320.417 5.152 0 40 DKAB Cc1ccc2nc(SCc3ccc(Cl)cc3Cl)[nH]c2c1 5818421 ULDJRRBSIHEVET-UHFFFAOYSA-N 323.248 5.470 0 40 DKAB Cc1ccc2c(CC(=O)Nc3ccc4ccccc4c3)coc2c1 6649058 NLOWGKIPEYSFAO-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB c1ccc(-c2cc(NC3CCCCC3)nc3ccccc23)cc1 7063647 YNXBXUWBIFIEOT-UHFFFAOYSA-N 302.421 5.646 0 40 DKAB CCCOc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1 19738181 QPPDLBSTRUUXET-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB CC(C)=CCC/C(C)=C/[C@H](O)[C@H](O)/C=C(\C)CCC=C(C)C 39204580 HFFMVWGDLNIHRX-QDZOKRIGSA-N 306.490 5.094 0 40 DKAB Cc1ccc(-c2nc3ccccc3n2-c2ccc(F)cc2)cc1 73739996 JHZIRCUQSOTJSZ-UHFFFAOYSA-N 302.352 5.140 0 40 DKAB Fc1cccc(Cl)c1CSc1cccc2cccnc12 85565130 HJRMIQFVTUCPIP-UHFFFAOYSA-N 303.789 5.320 0 40 DKAB c1ccc(-c2ccc(CO[C@@H]3CCCc4ccccc43)cc2)cc1 97104855 RVWQCDZKUNCUJX-HSZRJFAPSA-N 314.428 5.948 0 40 DKAB CC(C)CC[C@@]1(CCNCc2ccco2)CCO[C@H](C(C)C)C1 2112127 OWNGTDCHVSMLEV-VQTJNVASSA-N 321.505 5.017 0 40 DKAB biogenic Cc1ccc(CCC(=O)c2ccccc2C(F)(F)F)c(C)c1 2517503 GSJIRNIXYAHVMP-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CCN1/C(=C/c2nc3ccccc3s2)Sc2ccccc21 16756499 NKLIWRKOCQNQEE-BOPFTXTBSA-N 310.447 5.227 0 40 DKAB Cc1cccc(O[C@H](C)CNc2cc(Cl)cc(Cl)c2)c1 19737742 BALJIUQUJUOHSD-GFCCVEGCSA-N 310.224 5.181 0 40 DKAB Cc1ccc(C)c(-c2csc(-c3cccnc3Cl)n2)c1 89262233 COCNSOMHMFFIKP-UHFFFAOYSA-N 300.814 5.142 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNc1ccc(C)c(C)c1 106955063 ZQGDCKYWXQXVBO-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB CCOc1ccc2ccccc2c1CNc1ccc(C)c(C)c1 106956653 GQOFSAXCPXSJQJ-UHFFFAOYSA-N 305.421 5.467 0 40 DKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1Cl 216916239 RJFQQWOFNAUPIH-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CC[Si](CC)(CC)c1ccc(F)c([Si](CC)(CC)CC)c1 219787361 OJTJPUVKOUFYDP-UHFFFAOYSA-N 324.632 5.257 0 40 DKAB Cc1cc(C)c([C@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1C 223488562 LRNNKIGEIZDVPX-AWEZNQCLSA-N 316.832 5.148 0 40 DKAB CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1 584578762 IKODGORUTZMKPL-VVPTUSLJSA-N 302.477 6.706 0 40 DKAB CCO[P@@]1(=O)C=C(c2ccccc2)O[C@H]1c1ccc(F)cc1 547635 NSLTVWKGEFHXBA-VGSWGCGISA-N 318.284 5.168 0 40 DKAB CCN(C=O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 1751888 CEVSNDWOTXZWCU-UHFFFAOYSA-N 317.517 5.562 0 40 DKAB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21CS1 4026120 JFDOJKGTOKPEKW-MUJBESKKSA-N 316.510 5.004 0 40 DKAB biogenic Clc1ccc([C@H]2SC2(c2ccccc2)c2ccccc2)cc1 4128635 FSXVXTPHBUZMBR-LJQANCHMSA-N 322.860 6.072 0 40 DKAB Cc1ccc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc1 7538228 VDKJLCYZRUMAHH-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB CC[C@@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccc(C)cc1 7559130 HWJKCMKFIFTOAF-GOSISDBHSA-N 312.482 5.050 0 40 DKAB Cc1ccccc1NC(=O)C1(c2ccc(Cl)cc2)CCCC1 12983590 BMHCTBTXRPMVRN-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB CCCCC/C=C\C/C=C/CCCCCCCCOC(C)=O 90427419 KFXARGMQYWECBV-QEFCTBRHSA-N 308.506 6.363 0 40 DKAB O=C(c1cc(F)cc(Cl)c1)c1c(Cl)cccc1Cl 95916225 UWKXHZCNSWTHHL-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB Clc1cc2c(cc1Cl)Nc1cc(Cl)c(Cl)cc1N2 284398 RXAQGPBWBXWXEG-UHFFFAOYSA-N 320.006 6.101 0 40 DKAB O=C1c2ccccc2-c2cccc3ccc(Cc4ccccc4)c1c23 5340448 MTYCTNBXUBUBIL-UHFFFAOYSA-N 320.391 5.642 0 40 DKAB CCCCCC[C@@H](C)OP(O)O[C@H](C)CCCCCC 5539307 LNPGRNRJLBBPJA-HZPDHXFCSA-N 306.427 5.957 0 40 DKAB CCc1ccc2nc(NC(=O)CCC3CCCCC3)sc2c1 6078920 NSHPOCSBIWTZJT-UHFFFAOYSA-N 316.470 5.158 0 40 DKAB Clc1ccc(Cl)c(-c2ccc(CNC3CCCCC3)o2)c1 7524453 DTRIRWYZDLVDJJ-UHFFFAOYSA-N 324.251 5.676 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(=C\CC/C(C)=C\CO)CO 11616545 SUWYPNNPLSRNPS-XPDJRWRPSA-N 306.490 5.097 0 40 DKAB in-vitro Cc1cccc(O[C@@H](C)CNc2ccc(Cl)c(Cl)c2)c1 19737732 BJALYIMBLKBLOR-LBPRGKRZSA-N 310.224 5.181 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2cccc(Cl)c2F)c(C)c1 71326171 LLPRDVVMMIUXHI-UHFFFAOYSA-N 322.836 5.213 0 40 DKAB Fc1ccc(-c2cc(Cl)nc(-c3cccc(Cl)c3)n2)cc1 78401237 DZBMYSLSXXSYGV-UHFFFAOYSA-N 319.166 5.257 0 40 DKAB CC1(C)c2cc(Br)ccc2-c2ccc3ccccc3c21 79062350 BXVWLQIKNMFQCS-UHFFFAOYSA-N 323.233 5.909 0 40 DKAB FC(F)(F)c1ccc(Cl)c(OC(Cl)(Cl)Cl)c1 95215556 JWMWIPYKIBOOEL-UHFFFAOYSA-N 313.917 5.065 0 40 DKAB Cc1cc(OC(=O)c2ccccc2C)c(C(C)C)cc1Cl 384150 CCZQVEPICGWHGJ-UHFFFAOYSA-N 302.801 5.299 0 40 DKAB Cc1[nH]c2ccccc2c1-c1csc(Cc2ccccc2)n1 574054 COCMWDQKLLLOIF-UHFFFAOYSA-N 304.418 5.191 0 40 DKAB Cc1cccc(OCc2cc(-c3ccc(Cl)cc3)no2)c1C 1398148 HTMVXYNGBJMUHP-UHFFFAOYSA-N 313.784 5.191 0 40 DKAB Cc1ccc(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)cc1C 3212743 AZZHFMRAXFXUQJ-QFIPXVFZSA-N 317.369 5.741 0 40 DKAB CCc1ccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)cc1 14258048 FWCRAJIYVPAMIM-UHFFFAOYSA-N 322.408 5.042 0 40 DKAB Cc1ccccc1-n1c(-c2ccccc2)cnc1SC(C)C 44086665 XVNWCXZRZWBIMO-UHFFFAOYSA-N 308.450 5.348 0 40 DKAB Cc1ccc2ccccc2c1C(=O)c1ccc(Cl)c(Cl)c1 160820550 HKRZXOHTFQONCP-UHFFFAOYSA-N 315.199 5.686 0 40 DKAB CCc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1 224898769 XGZMBVAEJRJZBX-UHFFFAOYSA-N 315.416 5.097 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1C 225756194 JAAGMELNFRDZJV-INIZCTEOSA-N 318.873 5.086 0 40 DKAB C[C@]12CCC3(C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12)OCCO3 253617509 RMMFWQIZXVCEAG-XGXHKTLJSA-N 318.501 5.162 0 40 DKAB O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1 479839 STQRJOLELXIVSE-UHFFFAOYSA-N 305.402 5.090 0 40 DKAB Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1C 3148411 LJUKOMQWNYQRNF-UHFFFAOYSA-N 307.437 5.603 0 40 DKAB Cc1cc(Sc2cccc(C(F)(F)F)c2)nc2ccccc12 4052463 ZLIIWQVHKDHTMO-UHFFFAOYSA-N 319.351 5.713 0 40 DKAB CCCCC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 5501834 YLAQKUZOVJNSMK-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1 13627429 QHIQAAKAJKWQLB-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB CC(C)(C)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 73639650 BIHUIWQTRSYHMA-UHFFFAOYSA-N 320.219 6.099 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@H](C)c1ccccc1 103210919 IYJGFAJKVHCJFH-UKBAYJJMSA-N 302.458 5.184 0 40 DKAB CC(C)(C)c1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 216913143 JWXJDEKEJCSEEY-UHFFFAOYSA-N 319.235 5.834 0 40 DKAB CC(C)C[Si](CC(C)C)(CC(C)C)c1c(F)cccc1F 219794055 YUKNLQDPCMLTRY-UHFFFAOYSA-N 312.520 5.589 0 40 DKAB C[C@@H](CC(=O)c1cccc(OCc2ccccc2)c1)CC(C)(C)C 575357697 MLNGKDQSBTZIHI-KRWDZBQOSA-N 324.464 5.911 0 40 DKAB C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12)OCCO3 2049238420 RMMFWQIZXVCEAG-SIRBJWHBSA-N 318.501 5.162 0 40 DKAB Clc1ccc(Cn2c(-c3cccs3)nc3ccccc32)cc1 99175 SXQWXTHLJFHWGW-UHFFFAOYSA-N 324.836 5.467 0 40 DKAB C[C@@H](c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 2046774 RHFCCOUVCUQZST-INIZCTEOSA-N 302.373 5.058 0 40 DKAB Clc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 2369171 XHFYDEOJXUHMTI-UHFFFAOYSA-N 305.764 5.815 0 40 DKAB CC(C)(C)c1cc(-c2ccccc2)c2c3c(sc2n1)CCCC3 12547033 FSFRCECOPXKSDT-UHFFFAOYSA-N 321.489 6.140 0 40 DKAB Cc1ccc(C)c(NC(=O)C2[C@H]3CCC[C@@H]2C3c2ccccc2)c1 13151939 NMQYKJQTOYRUHG-FWGXRIOKSA-N 319.448 5.072 0 40 DKAB CCCCC[C@@H]1O[C@@H]1C/C=C/C/C=C\C/C=C\CCCC(=O)O 13548362 JBSCUHKPLGKXKH-MPGJAVMASA-N 320.473 5.428 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 16637655 FEFNMBATLOLIAG-SNVBAGLBSA-N 321.770 5.514 0 40 DKAB c1ccc(-c2cnc(SCc3nc4ccccc4s3)o2)cc1 48310187 JOTXLFIBYZFXST-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB C[C@@]12CCC[C@H]1[C@H]1[C@H](CC2)[C@@]2(C)CCC(=O)C[C@@H]2CC1(F)F 118927522 SOFSLLOPABHKHQ-JKOZEPOUSA-N 310.428 5.234 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 568667 JTVQCZNDEYLTEL-LLVKDONJSA-N 322.235 5.759 0 40 DKAB CC(C)=C[C@@H]1[C@H](C(=O)Oc2cc(C)ccc2C(C)C)C1(C)C 1597887 OOJJFZLKFZGOLF-SJLPKXTDSA-N 300.442 5.262 0 40 DKAB CCCc1nc(C2CCC(C3CCC(CCC)CC3)CC2)no1 3208388 VMGGNAWHHSRWQU-UHFFFAOYSA-N 318.505 5.902 0 40 DKAB Cc1cccc2sc(NC(=O)c3cccc4ccccc34)nc12 3376126 HDGKPADJIXEWLI-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@H]2C[C@@]3(CC[C@@]21C)CS3 4025115 DIUZTQQXMLPAQB-ZDYKVFOHSA-N 316.554 6.215 0 40 DKAB biogenic O=C(CSc1ccc2ccccc2c1)c1ccc2c(c1)CCC2 4886414 YSWXTGNOIKOYTB-UHFFFAOYSA-N 318.441 5.304 0 40 DKAB Cc1ccc(Cc2cn3cc(-c4ccc(F)cc4)nc3s2)cc1 5020465 GTYTYTWRUVYJFL-UHFFFAOYSA-N 322.408 5.101 0 40 DKAB CC[C@H](C)c1ccccc1NC(=S)Nc1ccc(F)cc1 13793567 HYJXNAUYCFPTGM-LBPRGKRZSA-N 302.418 5.148 0 40 DKAB Cc1ccc(-c2nc(CN3CCC[C@@H]3c3cccs3)co2)cc1 24963531 NBOKZOHWJWSGOG-QGZVFWFLSA-N 324.449 5.049 0 40 DKAB Cc1ccc([C@H](CC(=O)c2ccccc2)c2ccccc2)cc1 2048673 OOQZHHBJVPCMRM-OAQYLSRUSA-N 300.401 5.400 0 40 DKAB Cc1ccc2c(c1)/C(=C/c1cccnc1)c1cc3ccccc3nc1-2 3114537 ZJNZQGLGEJULHN-NDENLUEZSA-N 320.395 5.508 0 40 DKAB biogenic CC(C)c1ccc(CSc2nc3cc(Cl)ccc3[nH]2)cc1 4407005 WORJLXJLWWOHNJ-UHFFFAOYSA-N 316.857 5.632 0 40 DKAB CC(=O)C[C@H](c1ccccc1)C1c2ccccc2-c2ccccc21 4851971 LCGAZWAPCADLSW-JOCHJYFZSA-N 312.412 5.562 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2ccccc2C(F)(F)F)c1 13788751 FABKDIWOKMVYMX-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC[C@@H](C)CCCCCCCCCCCCCCC(=O)OC 14592565 IAAPBHVWQFGAED-LJQANCHMSA-N 312.538 6.667 0 40 DKAB biogenic CCCCCC[C@H](C)OP(O)O[C@H](C)CCCCCC 17162631 LNPGRNRJLBBPJA-NYTJIUQPSA-N 306.427 5.957 0 40 DKAB CCCC[C@H](CC)CNC(=O)c1ccccc1SC(C)C 20612880 KUTNUMHOTFHSHA-HNNXBMFYSA-N 307.503 5.133 0 40 DKAB O=C(c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 36961840 JCUMFZRCQYQYFA-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB O=[PH](C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 96347507 KSPQHGMECVEYEN-UHFFFAOYSA-N 318.441 5.484 0 40 DKAB CC[C@H]1CC[C@H](C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1 100003414 DXFHMMVZUZLQFU-PJPHBNEVSA-N 324.430 6.594 0 40 DKAB Cc1noc2c1[C@H](c1ccc(C(C)C)cc1)C1=C(O)CCCC1=N2 102402271 FNCDSZKWEGTQGX-SFHVURJKSA-N 322.408 5.320 0 40 DKAB CC[C@@H](C(=O)c1ccc2cc(OC)ccc2c1)c1ccccc1 320466059 LAKVZVLVWLRQEB-HXUWFJFHSA-N 304.389 5.225 0 40 DKAB O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccc(Cl)c2)o1 409122385 XNMHFUVWAYUJON-WJDWOHSUSA-N 321.763 5.093 0 40 DKAB CCOc1cc2cnc(Nc3ccc(C)cc3)cc2cc1OCC 544146 BRRNYJXRETUWAM-UHFFFAOYSA-N 322.408 5.084 0 40 DKAB Cc1ccsc1C(=O)Nc1ccccc1Oc1ccccc1 2629113 OMSMDJWEVQHEGC-UHFFFAOYSA-N 309.390 5.101 0 40 DKAB Cc1cc(C)cc(O[P@@](C)(=O)Nc2cc(Cl)ccc2C)c1 3177083 UGOQGQYARVSKOD-OAQYLSRUSA-N 323.760 5.579 0 40 DKAB OC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21 5049517 VZSHFVJVQCRONJ-UHFFFAOYSA-N 308.380 5.104 0 40 DKAB O=C(Nc1cccc2ccccc12)N1CCC[C@H]2CCCC[C@H]21 16544930 MHCOHYXYJAQEBM-VQIMIIECSA-N 308.425 5.026 0 40 DKAB CCCOc1ccc(CNc2cccc(C(F)(F)F)c2)cc1 19737620 HGWFCELJGYAGGY-UHFFFAOYSA-N 309.331 5.106 0 40 DKAB CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CO)C(=O)O 31168159 USXGDFAHMRCBBX-AGZUIYMTSA-N 320.473 5.189 0 40 DKAB biogenic,in-vitro Cc1cc(C)c(NC(=S)Nc2cccc(C(C)C)c2)c(C)c1 71760666 WVZOYEBJHRAITN-UHFFFAOYSA-N 312.482 5.544 0 40 DKAB CCCN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217243 VHEZCQWBTZALJR-KRWDZBQOSA-N 304.503 5.053 0 40 DKAB Cc1ccc(/C=C\c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1 77047770 BCASZEAAHJEDAL-HEEUSZRZSA-N 310.440 6.644 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1c(Cl)cccc1Cl 85651983 AIRPMXTVNCQTIM-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Fc1cccc(SCc2ccc(Br)cc2F)c1 89064029 RWUFJASORIWSKE-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CCN(c1ccccc1C)c1ccc(Br)cc1Cl 95915862 NBCNSAHHJCWMNY-UHFFFAOYSA-N 324.649 5.569 0 40 DKAB CC[C@](C)(NCc1cc2ccccc2s1)c1nc(C)cs1 97014427 YCENSHYVEPZSSC-KRWDZBQOSA-N 316.495 5.081 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1Cl 226246994 SMHCEVQKECQLDO-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB CCCCCc1ccc(-c2nc(Cc3ccccc3)no2)cc1 3012101 ODXUNIIXENMXEV-UHFFFAOYSA-N 306.409 5.060 0 40 DKAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 6652242 HWZVPNKFORMAMA-SECBINFHSA-N 307.180 5.010 0 40 DKAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 12745115 ZUTDMFDOKVEPBE-YVEFUNNKSA-N 319.807 5.248 0 40 DKAB Cc1ccccc1SCC(=O)Nc1ccccc1C(C)(C)C 12789755 IXLIZHOGVULVNS-UHFFFAOYSA-N 313.466 5.023 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 16323311 DGLOKDFSIOFTIO-UHFFFAOYSA-N 302.805 5.282 0 40 DKAB Cc1cc(Br)c2oc(-c3cccc(Cl)c3)nc2c1 40542305 IAKVYLLYLPOZEU-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB Cc1cc(C)c2nc(-c3cc(N)c(Cl)cc3Cl)sc2c1 73635484 KNNGLUQHQVSDFG-UHFFFAOYSA-N 323.248 5.469 0 40 DKAB Clc1nc2ccccc2nc1Nc1cccc2ccccc12 118409842 ZIZSOZONQDVSKG-UHFFFAOYSA-N 305.768 5.180 0 40 DKAB CC[C@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)c1ccccc1 12611832 KKJPXCBARGIPAT-IERDGZPVSA-N 317.432 5.211 0 40 DKAB Cc1ccccc1[C@@H](N[C@H](C)c1ccccc1)c1ccccc1 57303437 WNMHTSBDKQEPOL-GCJKJVERSA-N 301.433 5.435 0 40 DKAB Cc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1Cl 216742253 GBRLEVLRPCXUIN-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1ccc([C@@H]2C[C@@](C)(O)C[C@H](c3ccc(C)cc3)S2)cc1 256028139 VMJZEQOPTYXYLT-PMOLBWCYSA-N 312.478 5.364 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1 3176952 OELYJTZPCXXPDI-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB CC[C@@H](CNc1ccccc1OC(C)C)Oc1ccc(C)cc1 19737481 WGBZHUBWTLQBDI-KRWDZBQOSA-N 313.441 5.052 0 40 DKAB CCCOc1ccc(NC[C@@H](CC)Oc2ccccc2C)cc1 19738178 QIQLVXYOJHTXKZ-GOSISDBHSA-N 313.441 5.053 0 40 DKAB CC[C@H](C)c1ccccc1OCCNc1ccccc1C(C)C 19738316 YIRCJRCRXDWLEP-KRWDZBQOSA-N 311.469 5.814 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 254706841 CZPZXNQLAWYWLP-DVOMOZLQSA-N 307.821 5.247 0 40 DKAB O=C(O)CCC/C=C/C/C=C/C/C=C/C/C=C\CCCCCO 261143856 NNDIXBJHNLFJJP-AVJKNNPKSA-N 320.473 5.189 0 40 DKAB in-vitro Fc1cccc(C2CN(C(c3ccccc3)c3ccccc3)C2)c1 514260597 PJAZVDHZFMQIDD-UHFFFAOYSA-N 317.407 5.015 0 40 DKAB Cc1nccc2nc(Oc3ccc(Cl)cc3Cl)ccc12 1392541 GFSZWPKWUHSPGI-UHFFFAOYSA-N 305.164 5.037 0 40 DKAB CNc1ccc2c(c1)/C(=C\c1ccc(Cl)cc1)c1ccccc1-2 4522310 LCQINHHLWUAISM-NDENLUEZSA-N 317.819 5.951 0 40 DKAB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@H]21 4775501 OVXRPXGVKBHGQO-RMVXJAJNSA-N 316.485 5.295 0 40 DKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccccc1Cl 6063005 FEUCSMWYOURWBX-UHFFFAOYSA-N 322.791 5.286 0 40 DKAB CCc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 7350839 SZRBOGKBYDGSAG-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB CCC12C[C@@H]3C[C@H](C1)CC(SC(=S)N1CCCCC1)(C3)C2 13756110 VEWCPIGDAYBVLF-BXXOZEPKSA-N 323.571 5.239 0 40 DKAB CC(C)(C)n1c(-c2ccccc2)cs/c1=N\c1ccccc1 16733600 CWLVUBPGKNZAIA-ZZEZOPTASA-N 308.450 5.204 0 40 DKAB O=C(CSc1ccc2ccccc2c1)c1ccc(Cl)cc1 368835 DEGQGOQICKWFFU-UHFFFAOYSA-N 312.821 5.468 0 40 DKAB Clc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1Cl 1694902 KUVIAYZHSWMDSV-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB Cc1ccc(SCCCCCSc2ccc(C)cc2)cc1 2127151 OBEOBNWODZWIRZ-UHFFFAOYSA-N 316.535 6.358 0 40 DKAB Clc1cccc(Cn2ccc3cc(Br)ccc32)c1 6969955 TWWSUENGNKTUJW-UHFFFAOYSA-N 320.617 5.106 0 40 DKAB Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccco1 8336355 ADFJKVXKMSQEDU-UHFFFAOYSA-N 323.417 5.133 0 40 DKAB c1ccc([C@@H]2Oc3ccccc3-c3nc4ccccc4cc32)cc1 8622614 IFFIOXJBKDTXPT-QFIPXVFZSA-N 309.368 5.384 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1C 13789830 VJNFRBWVFOUZNU-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)cc1 17066477 OVOASJDAWWKUEH-UHFFFAOYSA-N 324.427 5.823 0 40 DKAB CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 96014710 SHGAZHPCJJPHSC-JPSFTREDSA-N 300.442 5.603 0 40 DKAB endogenous,fda O=C(CCC1CCCC1)c1ccc(OC(F)(F)C(F)F)cc1 575360140 FETZIGBPYWCQNU-UHFFFAOYSA-N 318.310 5.076 0 40 DKAB CCCC(CCC)C(=O)c1cc(Cl)cc(Cl)c1Cl 575361585 UCUAHWOTFOVELU-UHFFFAOYSA-N 307.648 6.046 0 40 DKAB Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)CCCC3)cc1 6558879 KBESQAIYADGSJK-UHFFFAOYSA-N 314.432 5.306 0 40 DKAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc2ccccc2c1 16778088 OSSPHFYPEKJPHN-GOSISDBHSA-N 321.445 5.051 0 40 DKAB Nc1nc2sc3c(c2c(-c2cccs2)c1Cl)CCCC3 32117069 BKCRFAGUZHVWOB-UHFFFAOYSA-N 320.870 5.139 0 40 DKAB Cc1cc(C)c2nc(Nc3nc4ccc(C)c(C)c4o3)sc2c1 57352884 WFSJIJGFMLJNJQ-UHFFFAOYSA-N 323.421 5.415 0 40 DKAB CCCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1 106993875 KCXCXFZXVZEPNX-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB CC(C)c1ccc2oc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1 226291134 NSOKQXWNOXAXMS-UHFFFAOYSA-N 322.191 5.631 0 40 DKAB Cc1ccccc1COc1ccc(-c2nc3ccccc3o2)cc1 226294918 IPWMZAABLPWZJO-UHFFFAOYSA-N 315.372 5.382 0 40 DKAB Cc1c(C(=O)C[C@@H](C)CC(C)(C)C)sc2ccc(Cl)cc12 575362117 DTSRSRIMKWVKSV-LLVKDONJSA-N 322.901 6.508 0 40 DKAB Cc1ccc(Oc2ccc(NC(=O)C3CCC(C)CC3)cc2)cc1 177931 IHYAPQSVOURHQL-UHFFFAOYSA-N 323.436 5.552 0 40 DKAB O=C(C[C@H](Nc1cccc(F)c1)c1ccccc1)c1ccccc1 226079 AHINYXDZYFVUOW-FQEVSTJZSA-N 319.379 5.252 0 40 DKAB Cc1cccc(CCc2ccc(Br)c(C)c2C)c1C 1705147 KRTGOUWXSPLFAH-UHFFFAOYSA-N 317.270 5.468 0 40 DKAB CC(C)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 6540847 NPIGFVDSJFYZHS-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB Cc1occc1-c1nnc(SCc2cccc3ccccc23)o1 7194299 HCCQFQNHBUTKEJ-UHFFFAOYSA-N 322.389 5.084 0 40 DKAB CCc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 14258134 DITVQDSNUNJJBZ-UHFFFAOYSA-N 309.796 5.308 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1 71760670 GDYOMNIGWSNUEP-UHFFFAOYSA-N 312.482 5.742 0 40 DKAB Cc1ccc2nc(-c3ccc(Br)cc3Cl)oc2c1 73638193 HTBWBURMQGOAPB-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3N[C@H](c3ccc(F)cc3)C2=C(O)C1 102602445 FQGUCXVZZHKEPR-MPBGBICISA-N 322.383 5.307 0 40 DKAB C[C@H](CC(=O)c1ccc(-c2ccccc2)c(F)c1)CC(C)(C)C 575357655 QFHITUMYNHDPQO-OAHLLOKOSA-N 312.428 6.138 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(SC(F)(F)F)cc1 575360745 HSJFWOHGCGTADA-NSHDSACASA-N 304.377 5.698 0 40 DKAB Cc1sc2ncnc(SCc3ccc(Cl)cc3)c2c1C 303191 YHPLUIIRBBXQIU-UHFFFAOYSA-N 320.870 5.254 0 40 DKAB Cc1nc2c(C)cccc2c(Cl)c1CC=C(Cl)Cl 345817 VRVQDEVDUKXNEE-UHFFFAOYSA-N 300.616 5.367 0 40 DKAB O=C(c1ccc(F)c(Cl)c1)c1ccc(Cl)c(Cl)c1 43210044 YPUZWLYEGHDGGU-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC(C)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 73639652 BIAFKGNKPJILDI-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB Clc1ccccc1COc1cccc(CNc2ccccc2)c1 107027448 IYMQXSLKRWOSIO-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1 118915106 TXYFUEPNZQAHME-QQKCOMIHSA-N 318.501 5.351 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 362170 DFASRHYXNNGORB-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2cccc(C(F)(F)F)c2)c1 2517556 WSDZOLLPTBYGBG-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1cc(Cl)ccc1Cl 2517616 LCLJXFLKUQDUAS-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Fc1ccc(-c2nnsc2Sc2ccccc2Cl)cc1 3118885 MOMPNXSWPCLWKS-UHFFFAOYSA-N 322.817 5.149 0 40 DKAB CC(C)(C)c1ccc(-c2nnc(NCc3ccccc3)s2)cc1 4992813 BPONGFLUGJSKDA-UHFFFAOYSA-N 323.465 5.115 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNC(C)(C)CC(C)(C)C 6857352 IAMIPHQTEDGGGY-UHFFFAOYSA-N 318.288 5.306 0 40 DKAB Cc1ccc(C(C)C)cc1Oc1ccc(N)cc1C(F)(F)F 14630218 WGXCOCFFQULHJE-UHFFFAOYSA-N 309.331 5.512 0 40 DKAB O=C(Nc1ccccc1Cl)/C(=C/c1ccco1)c1ccccc1 28219551 CPMGZBPBAKALDQ-DTQAZKPQSA-N 323.779 5.112 0 40 DKAB O=C(c1ccc(Cl)c(F)c1)c1c(Cl)cccc1Cl 95916280 NFQBISUVQQUATH-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 118916781 PEPMRHLQYPCJPR-ZKHIMWLXSA-N 314.469 5.252 0 40 DKAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 408589123 YTUFGJOPFOHIPK-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB c1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1 3293035 XQIDPTLRJXSLIF-UHFFFAOYSA-N 304.374 5.151 0 40 DKAB Cc1cc(C)c([C@@H](O)[C@H](C)Sc2ccc(Cl)cc2)cc1C 6561489 UOONKWQQNFVHCU-KSSFIOAISA-N 320.885 5.479 0 40 DKAB CCc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 13789262 CDAUACGPCLHKPZ-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB Cc1ccc(NC(=O)C2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)cc1C 15133735 YNYJWHKSWOEMFB-CSIIQXPISA-N 323.480 5.571 0 40 DKAB Cc1cc(-c2nc(Nc3ncccc3C)sc2C)ccc1F 67322019 MKWJCBNVQIFXPU-UHFFFAOYSA-N 313.401 5.013 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(-c4ccccc4Cl)o3)[nH]c2c1 85345279 VULZCJXCUXIPJR-UHFFFAOYSA-N 322.795 5.760 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2cccc(F)c2)cc1 409117316 OFRKGDLBILNRKM-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCCC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 178314 IVBIDSPOABFLMR-UHFFFAOYSA-N 322.408 5.357 0 40 DKAB Clc1ccc2nc(-c3ccccn3)nc(-c3ccccc3)c2c1 378069 NDARRYDWQMZDCT-UHFFFAOYSA-N 317.779 5.012 0 40 DKAB C[C@H](C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 385383 HPPYIDUIGBJQDF-HNNXBMFYSA-N 319.379 5.235 0 40 DKAB Cc1ccc(Nc2c(-c3ccccc3)nc3cc(C)ccn23)cc1 427572 HYJVTWJVROFZIS-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB O=C(Cc1cccc2ccccc12)Nc1ccc2ccccc2c1 1016949 WUZYNTRBFHPGPG-UHFFFAOYSA-N 311.384 5.174 0 40 DKAB Cc1ccc2c(c1C)NC(=O)C[C@H]2c1cccc(Cl)c1Cl 4910999 KMVNVSPDDOIBQY-ZDUSSCGKSA-N 320.219 5.084 0 40 DKAB CCCC[C@H](CC)C(=O)NC(c1ccccc1)c1ccccc1 5591103 LOAKMFJGYYUVEE-KRWDZBQOSA-N 309.453 5.109 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(C(F)(F)F)cc1 6232123 AYEKRLXNDLHLJU-UHFFFAOYSA-N 321.342 5.390 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO 13907151 SUWYPNNPLSRNPS-UNTSEYQFSA-N 306.490 5.097 0 40 DKAB biogenic,in-man CC(C)=C1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916373 YMYYMYRWMQZHAW-WZXBDPADSA-N 316.529 5.726 0 40 DKAB CC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@]2(C)C1 118932369 UGNFTPHVUPDDBO-MTUNSFAGSA-N 302.502 5.336 0 40 DKAB Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2Cl)o1 34672 ZMJVUYGSPFFFFI-UHFFFAOYSA-N 305.164 5.019 0 40 DKAB CCOc1ccc(Nc2nc(-c3ccccc3)c(C)s2)cc1 274496 KJQHIWCOKPRIOX-UHFFFAOYSA-N 310.422 5.261 0 40 DKAB CC1CCC(C(=O)[C@@H]2CCCC[C@H]2CC2CCCCC2)CC1 1579187 ICYZFOKXGOIZSE-DXBWTPJFSA-N 304.518 6.159 0 40 DKAB Cc1ccc(C(=O)Oc2ccc(-c3cccc(C)c3)cc2C)cc1 1858966 SMYYIPHUHHCTOU-UHFFFAOYSA-N 316.400 5.498 0 40 DKAB Cc1ccc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc1 7538237 KKLOCWAQDUOHPX-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB Cc1cccc(Nc2nc(-c3ccccc3Cl)cs2)c1 67321732 PUOHVFTZWNDQQQ-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB Cc1cccc2nc(-c3ccc(Cl)cc3Br)oc12 73638148 POQUAHPYINQHBY-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB Fc1cccc(SCc2cc(F)ccc2Br)c1 95733265 YMAYSSVIKCEOMS-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB Clc1ccc(CNC(c2ccccc2)c2ccccc2)cc1 4657414 IRNBVYIGPSLUAT-UHFFFAOYSA-N 307.824 5.219 0 40 DKAB O=Cc1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1 35668611 LZGHBCCMSSCJNW-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB Cc1cccc2nc(-c3cc(Br)ccc3Cl)oc12 73639916 KCYMHVMBRLKHRR-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB C[C@H]1C[C@@H](N(C(=O)C(C)(C)C)c2ccccc2)c2ccccc2N1 1272919 WSIJSQLUABXOIM-HNAYVOBHSA-N 322.452 5.011 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)Nc1cc(C(C)C)ccc1C 1739693 LHSALAGXHQMUFY-UHFFFAOYSA-N 316.832 5.724 0 40 DKAB CC(OC(=O)c1ccccc1)=C1c2ccccc2-c2ccccc21 2062719 PNMLUXHORQPRQE-UHFFFAOYSA-N 312.368 5.303 0 40 DKAB CCCCc1ccc(C(=O)CCCCCCC(=O)OCC)cc1 43214419 GLHOFOOZJAXPJK-UHFFFAOYSA-N 318.457 5.116 0 40 DKAB CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 100003329 FSWZOZXLWVWJAH-USTZCAOPSA-N 320.467 6.845 0 40 DKAB Clc1ccc(-c2cc3cc(Br)ccc3o2)cc1 216944696 ZADHKGROAHFGIG-UHFFFAOYSA-N 307.574 5.516 0 40 DKAB Cc1cc(C)c2c(c1)CC(C)(C)c1nc3cc(C)c(C)cc3nc1-2 1508086 XBIUYWHGXLBQME-UHFFFAOYSA-N 316.448 5.364 0 40 DKAB Cc1c(-c2sc3ccccc3c2C)nc2ccccc2c1C 6626008 PBVHLAFGDGGUME-UHFFFAOYSA-N 303.430 6.042 0 40 DKAB Clc1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1 7524654 WFOWJCUFGZAEJM-UHFFFAOYSA-N 303.833 5.412 0 40 DKAB Cc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12 60400821 ZHADRHSPIHMBDH-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB Cc1ccccc1NC(=O)/C=C/c1cc2cc(Cl)ccc2o1 67339181 ARRZDXJHKHMTMZ-VQHVLOKHSA-N 311.768 5.047 0 40 DKAB Cc1cc(C)c2nc(-c3cccc4c(Cl)cccc34)sc2c1 73635521 JHTSXOLWNMFMIN-UHFFFAOYSA-N 323.848 6.387 0 40 DKAB CCCOc1ccc(CNc2ccccc2CC)cc1OCC 409115559 MSKBNKQZOPQZKZ-UHFFFAOYSA-N 313.441 5.049 0 40 DKAB S=C(Nc1ccccc1)N(C1CCCCC1)C1CCCCC1 1719450 IPHITDLLTSWTIN-UHFFFAOYSA-N 316.514 5.351 0 40 DKAB Cc1ccc(NC(=O)CCCSc2ccccc2)c(Cl)c1 3432902 DRUUMEFIWHIINW-UHFFFAOYSA-N 319.857 5.159 0 40 DKAB CC[C@@H](CC(C)C)Nc1ccc(N[C@@H](CC)CC(C)C)cc1 4715058 UKZGYDMZONDGPW-ROUUACIJSA-N 304.522 6.160 0 40 DKAB CCC[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 5959875 ZIILECFVKGGPGE-CQSZACIVSA-N 305.780 5.002 0 40 DKAB CC(C)(C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 5976810 ZFXARNFNPIRXAN-UHFFFAOYSA-N 318.873 5.446 0 40 DKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1ccc(Cl)cc1 35193742 CEPVTJONKPMMAZ-VBNZEHGJSA-N 309.837 5.349 0 40 DKAB Cc1ccc(C(C)(C)C(C)C)c(OC(=O)Nc2ccccc2)c1 36359089 MNACORNIGQZSBA-UHFFFAOYSA-N 311.425 5.540 0 40 DKAB CC[C@]1(C)C[C@@](CCN[C@H](C)c2ccccc2)(C(C)C)CCO1 102813259 TWAQDSARJYWGDY-NRSPTQNISA-N 317.517 5.349 0 40 DKAB biogenic CC(C)c1ccc(NCCC(=O)c2cc3ccccc3o2)cc1 226760901 JQMLPJNNSWPOQX-UHFFFAOYSA-N 307.393 5.241 0 40 DKAB C(=C/c1ccc(-c2ncc(-c3ccccc3)o2)cc1)\c1ccccc1 2027366 HOWPRKZTKLZQPE-VAWYXSNFSA-N 323.395 6.179 0 40 DKAB COc1ccc([C@@H](c2ccc(C)cc2)c2ccc(C)o2)cc1OC 4826754 PWYVIKCJAPRQMG-OAQYLSRUSA-N 322.404 5.094 0 40 DKAB Cc1ccc(Nc2ncnc3sc4c(c23)CCCCC4)c(C)c1 5636781 CWEVRBRFQQMXJP-UHFFFAOYSA-N 323.465 5.321 0 40 DKAB Cc1cc2nc(-c3cccc(F)c3)oc2c(Br)c1C 20156787 MYFXUIPZZKEHIR-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB CCCCCCc1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028954 MNCKOZLZUSWBKW-UHFFFAOYSA-N 317.432 5.589 0 40 DKAB CCCCN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212164 HSGGVSGDFKPCRA-IBGZPJMESA-N 310.441 5.201 0 40 DKAB Cc1cc(SCc2ccccc2)ncc1SC(C)(C)C 72223462 NFFWUDOZIQEYFS-UHFFFAOYSA-N 303.496 5.573 0 40 DKAB O=C(c1ccccc1)c1cc(C(F)(F)F)c(Cl)cc1Cl 95934975 XVTDRBGYNNOLDR-UHFFFAOYSA-N 319.109 5.243 0 40 DKAB in-vitro Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1F 1504250453 NZTSYRFHJZSREI-UHFFFAOYSA-N 306.205 5.223 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1cccc2ccccc12 8040891 BDVHDBFGDKLKBM-UHFFFAOYSA-N 321.445 5.593 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNC1CCCCCC1 8253412 YEIJLXWUKPGTFZ-UHFFFAOYSA-N 316.272 5.205 0 40 DKAB Cc1c(-c2ncc(C(F)(F)F)cc2Cl)cnc2ccccc12 8857039 KUQDCHZNAXXFIE-UHFFFAOYSA-N 322.717 5.277 0 40 DKAB Cc1ccc(-c2nnc(NCCC(C)C)c3ccccc23)cc1C 13076029 WLPCDQMPFKZHPD-UHFFFAOYSA-N 319.452 5.372 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Nc1ccccc1[C@H](C)CC 18155921 IBKAGZJUCSQYOM-IYBDPMFKSA-N 324.468 6.358 0 40 DKAB Clc1ccc2c(Cl)c(Cl)c(Cl)nc2c1Cl 95098209 BDUXXLFKCHCVLH-UHFFFAOYSA-N 301.387 5.502 0 40 DKAB Cc1ccccc1[C@H](C)N[C@@H](C)c1sc(C(C)C)nc1C 95967112 YJOKHIBPEVJXOQ-KBPBESRZSA-N 302.487 5.295 0 40 DKAB Cc1ccc2ccccc2c1[C@H](O)c1ccc(Cl)c(Cl)c1 160975791 VWDUNVXKSSEIJD-GOSISDBHSA-N 317.215 5.537 0 40 DKAB 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 245219528 PSEHHVRCDVOTID-GJJIHELASA-N 320.757 6.361 0 40 DKAB CCC[C@H](C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575360358 BZQVNQYLCYDPMO-QMMMGPOBSA-N 312.253 5.343 0 40 DKAB Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)/C=C/c1ccccc1 1448282 BJLIPZTVMPGENJ-MLFXKNMZSA-N 319.448 5.327 0 40 DKAB O=C(CCCCCC1CCCCC1)OCCc1ccccc1 1687361 RPSGVWNIMVDVMD-UHFFFAOYSA-N 302.458 5.303 0 40 DKAB CC(=O)N(CC(C)C)CC(C)(C)C/C=C(/C)CCC=C(C)C 2139416 UYKRZWHRGVKQJA-PDGQHHTCSA-N 307.522 5.600 0 40 DKAB biogenic COc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1 7847121 WAKVSGSQZUQJMG-UHFFFAOYSA-N 311.384 5.577 0 40 DKAB COc1ccc2nc(Nc3ccccc3C(F)(F)F)sc2c1 199721887 BIWBLOJYTUDJJC-UHFFFAOYSA-N 324.327 5.067 0 40 DKAB Cc1cc2c(cc1C)CSC(c1ccccc1O)SC2 82152 CDTRHNXTYFNMBG-UHFFFAOYSA-N 302.464 5.188 0 40 DKAB Cc1cccc(C)c1OC(=O)c1ccc(-c2ccccc2)cc1 1235670 XBRMKSSTOKHKRP-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB c1ccc(-c2nnc(SC3CCCCC3)c3ccccc23)cc1 2387798 YQLADGFMMYNYGX-UHFFFAOYSA-N 320.461 5.722 0 40 DKAB Cc1ccc(C2=NN[C@@](C)(c3ccc4ccccc4c3)S2)cc1 3772553 GXTIHMYTUVTBMU-HXUWFJFHSA-N 318.445 5.019 0 40 DKAB Cc1ccc(Nc2cc(C)nc3cc(C(F)(F)F)ccc23)cc1 5520704 IXWFDOLRTXTFDX-UHFFFAOYSA-N 316.326 5.614 0 40 DKAB CC(=O)c1cccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 5588104 JRTQRGYQCRFCEM-UHFFFAOYSA-N 322.433 5.373 0 40 DKAB Cc1ccc(C2=Nc3ccccc3S[C@@H](c3ccco3)C2)cc1 8411615 RLNFPEOZXCYLHA-HXUWFJFHSA-N 319.429 5.946 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)nc1 67322054 VBFQOSYALITIHL-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB CCNc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 226282210 HNEMUXADIVYIDL-UHFFFAOYSA-N 322.795 5.733 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2ccccc2)c(C)c1 409116125 LSYOQRNSLRVKSF-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CC(C)(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 2642916 XUZMRFRZUYNCOA-UHFFFAOYSA-N 318.873 5.446 0 40 DKAB CCCCCOc1ccc([C@@H]2OC[C@@H](CC)[C@H](CCC)O2)cc1 4775040 RKFBGBVIOLICDW-LSTHTHJFSA-N 320.473 5.496 0 40 DKAB COc1ccc2nc(/C=C/c3cccc4ccccc34)sc2c1 6753900 SMWJRWPFNLWIRH-FMIVXFBMSA-N 317.413 5.629 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1F 15577290 SHAAFFGZBWUVHE-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 16545006 DMUHQWIVGSQKNV-JQHSSLGASA-N 323.436 5.747 0 40 DKAB Cc1cc([C@@H](C)NC(=O)Nc2cccc3ccccc23)c(C)s1 31662800 RSPKKWNQHGVJNU-CYBMUJFWSA-N 324.449 5.401 0 40 DKAB CCCC[C@@H](CC)CNC(=O)Cc1ccc(-c2ccccc2)cc1 224980534 DAFVSLLNMCVTKZ-GOSISDBHSA-N 323.480 5.229 0 40 DKAB C[C@@H](CC(=O)c1ccc(OC(F)(F)F)c(F)c1)CC(C)(C)C 575360609 NAJCDQRDURMTMJ-JTQLQIEISA-N 320.326 5.369 0 40 DKAB Clc1ccccc1CSC1=Nc2ccccc2SC1 1406113 YYBYNYVAQPCGLR-UHFFFAOYSA-N 305.855 5.409 0 40 DKAB ClC1=C(c2ccccc2)C2(SCCS2)c2ccccc21 1879923 JHICYIHHBMREHE-UHFFFAOYSA-N 316.878 5.440 0 40 DKAB CC[C@H]1C[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3102267 PEDIXGNKLQQYHF-WDEREUQCSA-N 314.256 5.394 0 40 DKAB O=C(Nc1cccc(Cl)c1)Oc1ccccc1-c1ccccc1 6590341 NPQWMFUGZLOLJB-UHFFFAOYSA-N 323.779 5.618 0 40 DKAB c1ccc2c(NC3CCCCC3)nc(NC3CCCCC3)nc2c1 13633724 NZIIGEHBRMKNAO-UHFFFAOYSA-N 324.472 5.119 0 40 DKAB CCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1C 22250764 RADXJYJEFNFHRS-UHFFFAOYSA-N 311.425 5.078 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1Nc1ccccc1 72214162 UKOCNWZWSIPZQJ-LJQANCHMSA-N 309.457 5.152 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2c(Cl)cccc2Cl)c1 225344046 CXHOJDYVNYPTAI-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)Nc2ccccc21 2278825 IEWUOHBNFNISPL-JXFKEZNVSA-N 322.452 5.155 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 2627208 VVNBKECYNPTDMN-LBPRGKRZSA-N 310.422 5.062 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccc(Cl)cc2F)c1 71760745 YNCSSSLPONDMMK-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Cc1nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2s1 3343686 AITIGILLPBPRCX-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC(C)=C1C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4404485 KGMSWPSAVZAMKR-PIKOESSRSA-N 302.458 5.350 0 40 DKAB biogenic CCCC[C@@H](CC)CNC(=O)Nc1ccc(Cl)c(Cl)c1 6042913 VKLAUTNCDSHRKB-LLVKDONJSA-N 317.260 5.331 0 40 DKAB CC/C=C/C/C=C\C/C=C\CCCCCCCCCC(=O)OC 31983244 XQAVRBUXEPJVRC-IISVKSLHSA-N 320.517 6.529 0 40 DKAB C1CCC(=C2CCCC[C@H]2NCCCNC2CCCCC2)CC1 255189047 NIWOIGCKRQIPRE-OAQYLSRUSA-N 318.549 5.092 0 40 DKAB CCOc1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1 71978 HVIHOEBUMZAAMM-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@H](C)c1ccccc1 1196161 KCWLEYXMVGFASS-QRWLVFNGSA-N 304.437 5.205 0 40 DKAB biogenic O=C1C[C@H](c2ccccc2)c2cccc(Sc3ccccc3)c21 1401249 LLABNHXKVXJKBZ-GOSISDBHSA-N 316.425 5.556 0 40 DKAB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 4611170 OQUHWVCXUQOBQD-ZDUSSCGKSA-N 308.208 5.126 0 40 DKAB CCCCc1ccc2nc(NC(=O)c3ccccc3C)sc2c1 6398152 PKQXFBDRBBWUIP-UHFFFAOYSA-N 324.449 5.200 0 40 DKAB Cc1ccc(NC(=O)c2ccccc2SC(C)C)cc1Cl 8494686 KKYWGOJOIRNRLT-UHFFFAOYSA-N 319.857 5.401 0 40 DKAB CC/C=C(\C)C(=O)N(C1CC1)[C@H](C)c1ccc2ccccc2c1 98052619 RUBAIJWERWIHLO-UBYXTUIOSA-N 307.437 5.248 0 40 DKAB CSc1ccc(CCC(=O)c2ccc(Cl)c(F)c2)cc1 2516669 REXAJTRZSFVYOO-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc21 3893720 MWONSTOMAJQKLH-UHFFFAOYSA-N 311.384 5.635 0 40 DKAB c1ccc(Cc2ncc(-c3ccccc3)cc2-c2ccccc2)cc1 13214335 MSSWLGDWSVQIFC-UHFFFAOYSA-N 321.423 6.006 0 40 DKAB C/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1 102940005 XMGULROVIHQOQR-FYWRMAATSA-N 318.445 5.595 0 40 DKAB Cc1ccc2c(c1)-c1cc(C)ccc1C2(Cl)c1ccccc1 104057629 OTIILJWZXYOZIS-UHFFFAOYSA-N 304.820 5.815 0 40 DKAB Cc1cc(C)c(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1C 225646857 LNOSVYTTZFKJHF-HXUWFJFHSA-N 309.453 5.129 0 40 DKAB C[C@H](NC(=O)c1cc2c(ccc3ccccc32)o1)c1ccccc1 408564701 DXDRQXANIZEEBR-AWEZNQCLSA-N 315.372 5.077 0 40 DKAB Cc1ccccc1CSCC(=O)Nc1cccc2ccccc12 408778225 CGHOVDOLOOEKBV-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1cccc(Cl)c1)N2 409189939 NYBQZFQVWQTMDW-FHLIZLRMSA-N 317.791 5.114 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 2081716 JAQBTCBGDZYAEZ-BXUGYJKXSA-N 321.464 5.975 0 40 DKAB CCCCCC1CCC(CCc2ccc(C(C)=O)cc2)CC1 2271633 LYJDSVAKGAYDPI-UHFFFAOYSA-N 300.486 6.209 0 40 DKAB Cc1ccc(SCc2cc(=O)oc3c(C)c(C)ccc23)cc1 11400350 JDACEPCOMYGJPK-UHFFFAOYSA-N 310.418 5.011 0 40 DKAB Cc1cccc(NCc2ccc(OCc3cccc(F)c3)cc2)c1 409114079 BTQBFOOIGJXZNC-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Clc1ccc(-c2nnsc2Sc2ccccc2)cc1 3118877 KKXIMJCYIFFGJD-UHFFFAOYSA-N 304.827 5.010 0 40 DKAB O=C(/C=C/c1cccs1)Oc1ccc2oc3ccccc3c2c1 3288798 CYKDSMSHDLRUBH-CSKARUKUSA-N 320.369 5.266 0 40 DKAB O=C(N/C=C\c1ccco1)NC1CCCCCCCCCCC1 5461084 QTLTZFKWWILFFQ-PFONDFGASA-N 318.461 5.223 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 5673972 IODPFDQBEAFXBE-GFCCVEGCSA-N 301.817 5.414 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C12 18222712 GSASLPXYWVUZPV-CQSZACIVSA-N 320.367 5.394 0 40 DKAB Cc1nccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12 33435889 CGYFXUQBUAQGQL-UHFFFAOYSA-N 306.796 5.200 0 40 DKAB CC(C)N1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217261 GKKWKPRFUHMAHU-GOSISDBHSA-N 318.530 5.442 0 40 DKAB Cc1ccc([C@H]2[C@H](C)CCCN2C(=O)Nc2cccc(C)c2)cc1 84148737 VLHHVZIRTSSXEN-YLJYHZDGSA-N 322.452 5.309 0 40 DKAB CCc1cccc(CC)c1NCCNc1c(CC)cccc1CC 85345242 BLTZTOFROFZZJW-UHFFFAOYSA-N 324.512 5.460 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1C 225755957 FQOKCPCLNSHBGH-SFHVURJKSA-N 312.482 5.050 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)c3c4ccccc4cc-3o2)cc1 3103666 IQERTHVIJUTUNW-UHFFFAOYSA-N 320.391 6.872 0 40 DKAB CCCCC/C=C/C/C=C\CCCCCCCCCC(=O)O 13508891 XSXIVVZCUAHUJO-KQHSAVHASA-N 308.506 6.665 0 40 DKAB Cc1cc(C)c(-c2nc(-c3cccc(N)c3)sc2C)cc1C 85397352 VGYHBWVYHFIHIR-UHFFFAOYSA-N 308.450 5.293 0 40 DKAB FC(F)(F)CCCCCCCCCCCCCC(F)(F)F 169795176 JXXFYYZEIJAKAU-UHFFFAOYSA-N 320.361 7.182 0 40 DKAB CCCCc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2091510 QHZQNENNGOLNKY-UHFFFAOYSA-N 312.409 5.488 0 40 DKAB biogenic Oc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 2167104 OKFLKUZAJUNRDN-UHFFFAOYSA-N 322.407 6.393 0 40 DKAB Cc1cccc(Oc2ccc(NC(=O)CCC3CCCC3)cc2)c1 3330273 DLDQUZNGQCNGDT-UHFFFAOYSA-N 323.436 5.696 0 40 DKAB CCCC[C@@H](CC)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S 12505088 GKJZTGBIBUSJOH-GFCCVEGCSA-N 323.893 5.477 0 40 DKAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(C)cc1C 43143323 HQZOQWHRTWWKQA-UHFFFAOYSA-N 322.861 5.072 0 40 DKAB Cc1cc(N2CCCc3ccccc32)ncc1SC(C)(C)C 72223930 FICQIWYDDAMNAM-UHFFFAOYSA-N 312.482 5.365 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1 106960735 NNPLPDMHQBXZGQ-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB Fc1ccc(NCc2ccccc2OCc2ccccc2)cc1 107040797 YHTHYUDIJACWPZ-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1C 409109802 LSMZLTCKJABAJP-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB Cc1c(C(=O)C[C@@H](C)CC(C)(C)C)cccc1-c1ccccc1 575358385 JNAKUSSOEWMGIJ-MRXNPFEDSA-N 308.465 6.307 0 40 DKAB Cc1cccc(C)c1OC(=O)c1sc2ccccc2c1Cl 505106 AZVBIVWXVFATOH-UHFFFAOYSA-N 316.809 5.391 0 40 DKAB Cc1cc2c(cc1C)CSC(c1ccc(Cl)cc1)SC2 2160812 LYXCNZZKJSEEEB-UHFFFAOYSA-N 320.910 6.136 0 40 DKAB CCCCN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 2193139 ABJJWOOQGZBFFL-MRXNPFEDSA-N 317.885 5.478 0 40 DKAB Cc1ccc2c(c1C)CC[C@@H]1[C@H]2CC=C2C[C@@H](C(=O)O)CC[C@@]21C 3846821 UCINWPUBLZMXTQ-KJLVNVKXSA-N 324.464 5.171 0 40 DKAB COc1cccc(C(c2ccc(C)s2)c2ccc(C)s2)c1 4199682 FFYWYVIPDLQJGW-UHFFFAOYSA-N 314.475 5.615 0 40 DKAB CC(=O)Sc1[s+]sc2c1-c1ccc(C)cc1NC2(C)C 4734366 OMWNXDSQTAHJID-UHFFFAOYSA-N 322.500 5.365 0 40 DKAB CC(C)c1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10337794 NMDNQMNBCBFZCH-UHFFFAOYSA-N 323.480 5.679 0 40 DKAB CC(C)Oc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 14796290 KLCCQDUSLNXUGI-UHFFFAOYSA-N 311.425 5.024 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC 14984533 PWMACEFYSFNGLB-JPFHKJGASA-N 306.490 6.139 0 40 DKAB Clc1cccc(SCc2ccc(Br)cc2)c1 71109868 NZFYVGCWOPKGFI-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB Cc1cc(C)cc([C@H](C)N[C@@H](c2ccccc2)c2ccncc2)c1 95967463 ZYDGHMUHTKUTIW-AVRDEDQJSA-N 316.448 5.139 0 40 DKAB FC(F)(F)c1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1 137909946 AKPPHKDAEYUZPI-OWOJBTEDSA-N 316.244 5.895 0 40 DKAB COc1ccc(NCC2CCCCCCC2)cc1C(F)(F)F 199570967 JDRBTNSTRWYMCV-UHFFFAOYSA-N 315.379 5.486 0 40 DKAB Cc1ccc(NC(=S)NC2(c3ccc(C)cc3)CCCC2)cc1 225841068 LSFYQUDKMQIJRS-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1Cl 408585923 KELHNPNOCCXJKO-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB COc1ccc(C(F)(F)F)cc1C(=O)C[C@@H](C)CC(C)(C)C 575360067 CITHSUMQENBFEJ-LLVKDONJSA-N 316.363 5.359 0 40 DKAB Cc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c2ncccc12 384155 LUUKNUDPYCNXHZ-UHFFFAOYSA-N 319.404 5.060 0 40 DKAB Cc1ccc(C2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2F)cc1 5059307 LVUNXLQSNWTIHG-IHWFROFDSA-N 309.428 5.045 0 40 DKAB CCc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2o1 8007548 GTPTYICBQKIXSH-UHFFFAOYSA-N 313.784 5.209 0 40 DKAB C[C@@H](NC(=S)Nc1ccccc1C(C)(C)C)c1ccccc1 13794039 XOMPJJZYAWFHDF-CQSZACIVSA-N 312.482 5.032 0 40 DKAB CC[C@H](C)c1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 14630413 ZIQJOTKYPHGXJF-NSHDSACASA-N 309.331 5.593 0 40 DKAB CCc1ccc(O[C@@H](C)CNc2cc(Cl)ccc2C)cc1 19738085 RKTKGASALRONLZ-AWEZNQCLSA-N 303.833 5.090 0 40 DKAB Clc1cc(-c2ccc(-c3ccccc3)cc2)nc(Cl)n1 71656255 KTLYHIYQPLADGF-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CCN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 72217317 GUPPCIXMCNMNHG-QGZVFWFLSA-N 304.503 5.053 0 40 DKAB CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)OCC 95896287 JYYFMIOPGOFNPK-KFGXGMAESA-N 306.490 6.139 0 40 DKAB Cc1cc([C@@H](C)NCc2cnc(C3CCCC3)s2)c(C)s1 95970875 NLIDVZMNJOEDAT-GFCCVEGCSA-N 320.527 5.330 0 40 DKAB CCc1cccc(CC)c1NC(=O)Cc1cccc2ccccc12 1431511 JPDKCPISXWOWTR-UHFFFAOYSA-N 317.432 5.146 0 40 DKAB Cc1ccc2c(CC(=O)Nc3c(C)cccc3C(C)C)coc2c1 3298406 COKVFOUZGBKUBC-UHFFFAOYSA-N 321.420 5.354 0 40 DKAB CCOc1ccccc1Nc1cc(C)nc2c(C)cc(C)cc12 6418758 VSCIASIEDSDTBN-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB CCCC[C@H](CC)Cn1c(S)nnc1-c1ccc(Cl)cc1 12505089 GKJZTGBIBUSJOH-LBPRGKRZSA-N 323.893 5.104 0 40 DKAB CC(C)CCNCc1ccccc1OCc1ccccc1Cl 13724084 YXRWBQJKLCESRU-UHFFFAOYSA-N 317.860 5.055 0 40 DKAB CCOP(=O)(OCC)C(c1ccccc1)c1ccccc1 38440298 SVSCLSTYANOQQX-UHFFFAOYSA-N 304.326 5.042 0 40 DKAB Fc1ccc(-c2cccc(Cc3ccccc3F)c2Cl)cc1 95864689 IPPQYHXJPKODRD-UHFFFAOYSA-N 314.762 5.876 0 40 DKAB Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1F 95917310 VJDWYRXVQWOGMM-UHFFFAOYSA-N 306.336 5.157 0 40 DKAB CCCCC/C=C/C/C=C/C=C/[C@@H](O)C/C=C\CCCC(=O)O 96014670 NLUNAYAEIJYXRB-NVXPNWPVSA-N 320.473 5.188 0 40 DKAB CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118918407 XENJGIABFDWSKQ-YRCTWBNTSA-N 318.545 5.950 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@H]2C(c1ccccc1)c1ccccc1 245238778 AVDVYMLVSQDTMG-NQAVQENRSA-N 320.476 5.252 0 40 DKAB CSc1ccc2nc(Nc3cc(C)ccc3C)sc2c1 5087684 VPUXGJOBHAWLAO-UHFFFAOYSA-N 300.452 5.379 0 40 DKAB COc1ccc(/C=C2\Sc3ccccc3C2=O)c2ccccc12 6441438 UDWCYYDGPCGNCN-UNOMPAQXSA-N 318.397 5.178 0 40 DKAB COc1ccc(-c2nc3c(Cl)cccc3s2)cc1Cl 45920884 KYSOQGRLCSDWEE-UHFFFAOYSA-N 310.205 5.279 0 40 DKAB CC(C)CN1CCCC[C@H]1c1cccnc1SC(C)(C)C 72217444 AKIYKOLFTDWJCR-INIZCTEOSA-N 306.519 5.155 0 40 DKAB CCC[C@H]1CC[C@H](C2CCC(c3ccc(F)cc3)CC2)CC1 100021381 IKODGORUTZMKPL-LPOKXYRGSA-N 302.477 6.706 0 40 DKAB CC(C)=CCP(=O)(Oc1ccccc1)Oc1ccccc1 219415037 CNOXZSSADHHUNY-UHFFFAOYSA-N 302.310 5.304 0 40 DKAB S=c1cc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 2692967 IOCZMENTUWJGDH-UHFFFAOYSA-N 321.445 5.405 0 40 DKAB C(=C/c1ccccc1)\C1=NN(c2ccccc2)C[C@H]1c1ccccc1 3851144 OAIVOVNJCXXHCI-QWYDYZLZSA-N 324.427 5.360 0 40 DKAB CCCCSc1sc(=S)sc1SCCCC 34496396 OGHGGNWVRJYGQS-UHFFFAOYSA-N 310.600 6.323 0 40 DKAB COc1ccccc1Nc1nc(-c2ccccc2Cl)cs1 67321786 BHYXMOIKSAAPNC-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB C[C@H]1C[C@H]1c1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1 93176777 CPKBCIWNGQZPGT-IONNQARKSA-N 313.615 5.227 0 40 DKAB Cc1c(C)n(-c2ccc(Br)cc2)c2ccccc12 95915791 UBAVEBXZLQIKNK-UHFFFAOYSA-N 300.199 5.010 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](Nc1ccccc1)c1ccncc1 1281059 DUCXXVOOYNZBDL-OAQYLSRUSA-N 313.404 5.073 0 40 DKAB CC1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1C 1460357 JOUAKHKTHLRUHN-QFIPXVFZSA-N 312.412 5.951 0 40 DKAB c1ccc(Sc2ncnc3oc(-c4ccccc4)cc23)cc1 6927819 MFTVFZJLJXVZCI-UHFFFAOYSA-N 304.374 5.041 0 40 DKAB CCCOc1ccc(CNc2ccc(Cl)cc2)cc1Cl 33745067 QSAWOVFFUACDNB-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB Cc1cc(C)c2nc(Nc3nc4cccc(C)c4o3)sc2c1 57352876 TULHQPNOYIVSTQ-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB CCCCN[C@H](c1cccc(-c2ccccc2)n1)C1CCCCC1 169798628 FPGBWRUJZUIYMY-QFIPXVFZSA-N 322.496 5.760 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)O 254752718 YZXBAPSDXZZRGB-LIJGZOPESA-N 304.474 6.217 0 40 DKAB in-vitro C1=C(c2cccs2)Oc2ccccc2[C@H]1Cc1ccccc1 975675 DUYCOBGDFGFUDH-INIZCTEOSA-N 304.414 5.508 0 40 DKAB Cc1[nH]c2ccccc2c1C(=O)Cc1ccc(Cl)cc1Cl 1686454 SYMIXZAWPSZKID-UHFFFAOYSA-N 318.203 5.209 0 40 DKAB CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 12631821 DLCQCCPLNSQRGI-GFCCVEGCSA-N 318.873 5.662 0 40 DKAB C/C(=C\c1c(-c2ccccc2Cl)[nH]c2ccccc12)[N+](=O)[O-] 33376729 GQUOHARUXXVZNW-ZHACJKMWSA-N 312.756 5.126 0 40 DKAB Clc1cc2ncc(-c3c[nH]c4ccccc34)nc2cc1Cl 77024292 HGBMOZJNNZKXPK-UHFFFAOYSA-N 314.175 5.085 0 40 DKAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1 555064 CKTYWXBOEWRBTN-CYBMUJFWSA-N 319.857 5.076 0 40 DKAB CCCCCC(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 5859992 YXHNYZKXOYPTIQ-UHFFFAOYSA-N 322.408 5.322 0 40 DKAB CCCCC1CCC(c2ccc(-c3ccc(CC)cc3)nc2)CC1 9554168 IMCXBORCJCWAHY-UHFFFAOYSA-N 321.508 6.775 0 40 DKAB CC(C)=CC[C@@]1(C)O[C@H](c2ccc(C)cc2)[C@H]2C[C@@H]1CC=C2C 12658339 WGPVZCWLQOOYBU-FNAHDJPLSA-N 310.481 6.154 0 40 DKAB CCCn1c([C@@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21 13039584 ZSFSEMBFXLXRDG-KRWDZBQOSA-N 320.480 5.797 0 40 DKAB CC(C)c1ccccc1OCc1cccc(Br)c1 70238191 UVARMMUXURTZCK-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB Cc1cccc(Cl)c1NC(=S)Nc1cccc(C(C)C)c1 71760756 MTFWUZCRLJCSDN-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB Cc1cccc(CCCN[C@H](C)c2cccc3ccccc23)c1 144379635 BREGDWXNNPCUFR-GOSISDBHSA-N 303.449 5.432 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 253497893 YMYYMYRWMQZHAW-BWWZQCLFSA-N 316.529 5.726 0 40 DKAB CC(C)c1nc(C(C)C)c(-c2cccc(Cl)c2)cc1C(=O)O 585265644 WDOWTBROFLQRGT-UHFFFAOYSA-N 317.816 5.347 0 40 DKAB Clc1ccccc1Cn1c(-c2ccccc2)nc2ccccc21 553035 BMGJAAASAPADAW-UHFFFAOYSA-N 318.807 5.405 0 40 DKAB Cc1cc(C)c(NC(=O)c2oc3ccccc3c2C)c(Cl)c1 6236784 AGNCNPYLSQNZCN-UHFFFAOYSA-N 313.784 5.264 0 40 DKAB c1csc(CNc2nc(-c3cccs3)nc3ccccc23)c1 6839567 KPHOJOSUCIJYIZ-UHFFFAOYSA-N 323.446 5.032 0 40 DKAB Fc1ccc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc1 7524848 VXUCVLOFIJWEJT-UHFFFAOYSA-N 315.775 5.029 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(C)cc1C 8382771 XITDUYZIKRPHAB-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB CCCCC(=O)Nc1cc(C)cc(-c2nc3ccc(C)cc3o2)c1 16637578 LTIDOYXYXORXKH-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB Brc1ccc(/C=C\c2ccc3ccccc3n2)cc1 16892165 GNFDGJRVTZZWFA-XFFZJAGNSA-N 310.194 5.168 0 40 DKAB COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118915019 QYIIHQRWAVLSPL-RABCQHRBSA-N 320.517 5.408 0 40 DKAB CCNc1cc(C)c2oc(-c3ccc(Cl)cc3Cl)nc2c1 226283043 MEMQIMAFXSIFHB-UHFFFAOYSA-N 321.207 5.542 0 40 DKAB CC(C)(C)CC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360787 MWRDBCGHOOROCA-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB Cc1cc(C(=O)Nc2ccc(F)cc2)sc1-c1ccccc1 585152273 JBSUTSNVUQEIBW-UHFFFAOYSA-N 311.381 5.115 0 40 DKAB COc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 1557545 SYSSVMYYSHYMAQ-UHFFFAOYSA-N 300.357 5.374 0 40 DKAB Cc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1C 3145223 ICXIWSONWZRKRL-UHFFFAOYSA-N 316.404 5.674 0 40 DKAB CC(C)(C)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 3395092 CLTIXMOVGICVTQ-UHFFFAOYSA-N 320.436 5.037 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccccc2C(C)C)cc1 10333464 ZKUDMDONIJIFHA-UHFFFAOYSA-N 309.453 5.505 0 40 DKAB Cc1ccc2ccccc2c1[C@@H](O)c1ccc(Cl)c(Cl)c1 160975949 VWDUNVXKSSEIJD-SFHVURJKSA-N 317.215 5.537 0 40 DKAB CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)c2ccccc12 225788496 RHFGWGSLORPYJQ-UHFFFAOYSA-N 311.425 5.146 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccccc1OC(F)(F)C(F)F 575360144 FNEMWZLNJHFLAI-LLVKDONJSA-N 320.326 5.322 0 40 DKAB Cc1ccc([C@@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1 135001 CSJNSKKAVXQUEZ-FQEVSTJZSA-N 319.429 5.946 0 40 DKAB Clc1ccc(-c2nc3ccccn3c2NC2CCCC2)cc1 417873 SAQLIMMILIJSHE-UHFFFAOYSA-N 311.816 5.009 0 40 DKAB C[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)nc2ccccc12 6839577 VIPWSFDPOBYCGA-YJBOKZPZSA-N 317.436 5.287 0 40 DKAB Clc1ccc(CSc2nc3cc(Cl)ccc3[nH]2)cc1 9204974 AIZMQROLHIRORA-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB O=C(O)CCCCCCCCCCSCc1ccccc1 4429799 SVCWRQUTOZJFFP-UHFFFAOYSA-N 308.487 5.515 0 40 DKAB Clc1ccc2[nH]c(SCc3ccccc3Cl)nc2c1 5819106 DFLQLRFZEBEOAL-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB CCCc1nc2ccccc2n1CCCCOc1cccc(C)c1 6752650 RTKAAMYXLMAOOK-UHFFFAOYSA-N 322.452 5.156 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cc(F)ccc2Cl)c1 71760744 MDUSEMQTTTVHOB-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Cc1cc(NC(=S)Nc2cccc(C(C)C)c2)ccc1Cl 71760787 MNKGITCTWKYRQL-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB CC(C)c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1 98072791 DNCSGYTVPJIOJT-UHFFFAOYSA-N 322.330 5.473 0 40 DKAB Cc1cccc(NCc2cccc(OCc3cccc(F)c3)c2)c1 409113818 FUTLIMSVDBGJHU-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCC[C@@H](C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358015 BQPMSVDPSQGYAL-CYBMUJFWSA-N 318.363 5.163 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)Cc1cccs1 844071 LNKGSVJORSMSFE-UHFFFAOYSA-N 301.455 5.176 0 40 DKAB O=C1Sc2sc(=S)sc2S[C@H]1c1ccccc1 1619014 UFYSADLNODHZMC-ZETCQYMHSA-N 314.503 5.005 0 40 DKAB CCc1ccc2oc(-c3ccccc3)c/c(=N\C3CCCC3)c2c1 1791704 VWFWNDYBHYTAJH-BSYVCWPDSA-N 317.432 5.506 0 40 DKAB CCCCC[C@H](C)NC(=O)C1c2ccccc2Oc2ccccc21 2086473 YHMPQXDBWAFMDZ-HNNXBMFYSA-N 323.436 5.009 0 40 DKAB O=C(c1cc2ccccc2o1)n1c2ccccc2c2ccccc21 3190333 FNAUAMVEWPADRA-UHFFFAOYSA-N 311.340 5.229 0 40 DKAB CCCOc1cccc(C(=O)Nc2ccccc2[C@@H](C)CC)c1 3388220 BIVKEXRCVCCXPS-HNNXBMFYSA-N 311.425 5.241 0 40 DKAB CCCCCC1CCC(C(=O)Nc2ccccc2OC)CC1 5860106 PQKOLRWAVZCQRD-UHFFFAOYSA-N 303.446 5.020 0 40 DKAB Oc1cccc(/N=c2\cc(-c3ccccc3)oc3ccccc23)c1 12201320 WKUNTFACBIMBLR-ZBJSNUHESA-N 313.356 5.038 0 40 DKAB Nc1cc(Cl)c(-c2c(Cl)cc(N)cc2Cl)c(Cl)c1 115943766 PTQLPRQTQOOTRL-UHFFFAOYSA-N 322.022 5.132 0 40 DKAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]3[C@@]12C 257345532 ADWMRAPVLFFQCU-XLXGLBAESA-N 318.501 5.351 0 40 DKAB CC[C@@H](C)P(=O)(O[C@@H](C)CC(C)C)O[C@@H](C)CC(C)C 4800442 GLJUDPKJNVSEFN-HRCADAONSA-N 306.427 5.880 0 40 DKAB CC(C)CN1CCCC[C@H]1c1cccnc1NC1CCCCC1 72214041 VVYFVBDUJFAULI-IBGZPJMESA-N 315.505 5.009 0 40 DKAB CCc1ccc2oc(-c3ccc4c(c3)-c3ccccc3C4)nc2c1 216773485 YHYMRJXOJKIQEB-UHFFFAOYSA-N 311.384 5.628 0 40 DKAB Cc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1 50136 LQZCOHOWHCTZRQ-UHFFFAOYSA-N 312.372 5.379 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1F 7377847 OLOMBNULIYOIDL-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CC(C)Sc1ccccc1C(=O)NC(C)(C)CC(C)(C)C 20612917 YWKJHZXVVGUAEO-UHFFFAOYSA-N 307.503 5.132 0 40 DKAB C[C@H]1Cc2ccccc2N1c1ccc(Br)cc1Cl 95915857 IITILHZUWQQUOJ-JTQLQIEISA-N 322.633 5.185 0 40 DKAB CCN(Cc1ccccc1)c1ccc(Br)cc1Cl 95915859 YBOFUROIIANWSO-UHFFFAOYSA-N 324.649 5.129 0 40 DKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1Cl 172564 ZAVFQTHRTHMMKA-UHFFFAOYSA-N 319.791 5.164 0 40 DKAB CCc1cc(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 526294 IRHAPEVPQXIYAK-UHFFFAOYSA-N 322.335 5.216 0 40 DKAB biogenic Fc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1 1104835 UEBLHVMQOLTTGQ-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CC(C)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1284179 BPJBKDITOKNCDO-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB Cc1cc(Cl)nc2ccc(Cc3ccc(Cl)cc3)cc12 1701636 ALBJSVCTMIKNRB-UHFFFAOYSA-N 302.204 5.441 0 40 DKAB CCCCC/C=C/C/C=C/C[C@H]1O[C@H]1C/C=C/CCCC(=O)O 4544302 DBWQSCSXHFNTMO-DWCISJCFSA-N 320.473 5.428 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C 4722865 QJXBAUPOZIECOH-GRWISUQFSA-N 320.492 5.572 0 40 DKAB in-vitro Cc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1C 4886677 CIGOFCDQJYILAO-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CC(C)(C)c1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1 10370721 PDBDOMAGOKGPJR-UHFFFAOYSA-N 315.844 5.209 0 40 DKAB CC[C@@H](CNc1ccc(F)c(Cl)c1)Oc1ccccc1C 19738013 MUHGAWLIRHEOAX-AWEZNQCLSA-N 307.796 5.057 0 40 DKAB COc1ccc([C@@H](NCc2cccc3ccccc23)C2CC2)cc1 32845186 YPIVZVYJPRRINR-QFIPXVFZSA-N 317.432 5.089 0 40 DKAB Cc1cccc2sc(Nc3nc4cc(Cl)ccc4o3)nc12 57352852 XDYXMYOYPXIJMF-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB C[C@H](CC(=O)c1cccc(OCc2ccccc2)c1)CC(C)(C)C 575357699 MLNGKDQSBTZIHI-QGZVFWFLSA-N 324.464 5.911 0 40 DKAB C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)Cc2ccccc21 1679773 GRBICECJRJRDQE-UHFFFAOYSA-N 307.396 5.932 0 40 DKAB Cc1ccc(CCC(=O)c2cc(Cl)ccc2Cl)cc1C 2517668 PPRWYHDOUIKJCH-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(Nc1ccccc1Cc1ccccc1)c1cccc(Cl)c1 5938439 DEYMVKKUMKXLBE-UHFFFAOYSA-N 321.807 5.183 0 40 DKAB Cc1cc(C)c(NC(=O)C[C@H](C)c2ccccc2)c(Cl)c1 12757459 IKUHJMPLPOTNOB-ZDUSSCGKSA-N 301.817 5.089 0 40 DKAB O=C(c1ccccc1)c1ccccc1-c1csc2ccccc12 26897448 QDCSCCHUQJOANQ-UHFFFAOYSA-N 314.409 5.799 0 40 DKAB CN(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 29326302 LTKRQOGLVNJKBK-UGSOOPFHSA-N 320.263 5.522 0 40 DKAB in-vitro Cc1cccc2sc(Nc3nc4cc(C(C)C)ccc4o3)nc12 57352855 UHWGHMDPYSOEOM-UHFFFAOYSA-N 323.421 5.613 0 40 DKAB CC(=O)O[C@@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@H]21 118927419 JGUIPEZCCTYKJT-OUZKAEIWSA-N 318.501 5.351 0 40 DKAB CCCC[C@@H](CC)COC(=O)c1sc2cscc2c1F 169808092 OAKKYWLMGSWWIM-SNVBAGLBSA-N 314.447 5.475 0 40 DKAB CC(C)C[C@H](C)OB(O[C@@H](C)CC(C)C)O[C@@H](C)CC(C)C 195751769 ARFPYOUWHGVCEE-BZSNNMDCSA-N 314.319 5.325 0 40 DKAB C[C@@H](CC(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC(C)(C)C 575360297 ATOFKKHPJBCWAS-JTQLQIEISA-N 320.782 6.004 0 40 DKAB Cc1cc(C)cc(C[C@@H](C)CC(=O)Nc2ccc(C)cc2C)c1 2268031 CPFPSXJGECDKLH-QGZVFWFLSA-N 309.453 5.128 0 40 DKAB Clc1ccc(-c2onc3ccc(-c4ccccc4)cc23)cc1 3399222 BWNPVZUJUXUUQV-UHFFFAOYSA-N 305.764 5.815 0 40 DKAB CCCCOc1ccc(-c2csc(Nc3ccccc3)n2)cc1 3768028 PFKCZFXVWXJDDH-UHFFFAOYSA-N 324.449 5.733 0 40 DKAB O=C(Nc1ccccc1)O[C@H]1CCCC[C@@H]1c1cccs1 4717136 DKLDAZVHMVWBFR-GJZGRUSLSA-N 301.411 5.023 0 40 DKAB CCCCC[C@H](C)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 4783037 NVPQSFZHASRDRV-DZFGPLHGSA-N 311.469 5.020 0 40 DKAB C[C@H]1CC(c2ccccc2)C[C@@H](C)N1c1ccc2ccccc2c1 17313927 LOJDWQSSSQCCIU-VSOVRNOCSA-N 315.460 6.001 0 40 DKAB Cc1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 96621743 ARYPAZARCUEYAN-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CCc1ccc2oc(C(c3ccccc3)c3ccccc3)nc2c1 226236552 GHANBQSPAHFFNJ-UHFFFAOYSA-N 313.400 5.570 0 40 DKAB CCOc1ccc(-c2nc3ccccc3s2)c2ccccc12 409193358 JOAYAVULNLQVFQ-UHFFFAOYSA-N 305.402 5.515 0 40 DKAB c1ccc2nc(-c3nnc(-c4cccc5ccccc45)o3)ccc2c1 1315269 ARIFIJCTRLYZNX-UHFFFAOYSA-N 323.355 5.105 0 40 DKAB Cc1ccccc1CSCC(=O)Nc1ccc2ccccc2c1 4496882 UXBRZHMNEVRLOC-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB O=C(Nc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 5218030 YAZPKSKKXPWCKC-UHFFFAOYSA-N 302.333 5.230 0 40 DKAB CCCCCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1 5951242 ARTHSLMDXQJDHX-UHFFFAOYSA-N 311.425 5.206 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 6318190 QEVJHNWCYPCSBE-UHFFFAOYSA-N 311.469 5.273 0 40 DKAB CCOc1ccc(Nc2cc(C)c3cc(C)cc(C)c3n2)cc1 41127801 IIVUYDVAJOFTIY-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB Cc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1C 67321701 XQMRCFAZSAZJAU-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB CCCCN1CCCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212980 CVMJQLRRXRRWCJ-LJQANCHMSA-N 317.521 5.032 0 40 DKAB CC(C)CN1CCC[C@@H]1c1cccnc1SC1CCCCC1 72217304 HYQPQJRLCKCXLG-GOSISDBHSA-N 318.530 5.299 0 40 DKAB CCCCn1c(C)c(CNCC)c2cc(O[C@H](C)CC)ccc21 223764959 IVPPNWJQWJGDFZ-OAHLLOKOSA-N 316.489 5.037 0 40 DKAB CCCc1cc(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 95309 XFQKKAKTIJNMCR-UHFFFAOYSA-N 318.372 5.467 0 40 DKAB biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)CC(C)C)c3)nc2c1 188871 OFFFBYUDPVZYPG-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB C1=C(c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)CC1 1730341 GQRZFPGQKQZXCF-DNQXCXABSA-N 310.440 6.431 0 40 DKAB Cc1c(-c2ccc(Cl)cc2Cl)c(=O)oc2ccc(F)cc12 2243268 YVFNKEDFMZPJQD-UHFFFAOYSA-N 323.150 5.214 0 40 DKAB Cc1ccc(C)c(Nc2nc(-c3ccc(Cl)cc3)cs2)c1 4357303 BHSOZVHXHOBPIM-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB O=C1C[C@H](c2ccccc2Cl)[C@H](c2ccccc2Cl)C1 18269963 LHCVHSHSTUVDDX-GASCZTMLSA-N 305.204 5.224 0 40 DKAB CCc1ccc(C)c2c(SCc3ccccc3)cc(C)c-2c1 2100936 YGUSBTUXOXIFJL-UHFFFAOYSA-N 306.474 6.263 0 40 DKAB biogenic CCCCCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 3108550 REVRBVXZDCVJLW-UHFFFAOYSA-N 302.801 5.292 0 40 DKAB biogenic CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ncn[nH]1 3872634 QFXNCKFWHATRCH-XGGJEREUSA-N 305.491 5.316 0 40 DKAB CCCCCc1ccoc1C(=O)c1occc1CCCCC 5225951 SVFPFUUAINQJCA-UHFFFAOYSA-N 302.414 5.569 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1nc2c(Cl)cccc2s1 6204071 LQCPPZICRFZCBD-SNVBAGLBSA-N 310.850 5.105 0 40 DKAB CCOc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 16243480 RXGUSJBSNDQXAS-UHFFFAOYSA-N 314.454 5.018 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@H](c3cccc(C)c3)CC(O)=C12 18222261 MZUMCNSSCTWWKJ-INIZCTEOSA-N 316.404 5.563 0 40 DKAB Cc1cccc(NC(=O)c2oc3cc(C)c(Cl)cc3c2C)c1 28575417 QMIDLCPXCYWNDN-UHFFFAOYSA-N 313.784 5.264 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)NCc1ccc(Cl)cc1 40098103 YUCZTYTVTBONEQ-UHFFFAOYSA-N 316.832 5.094 0 40 DKAB Oc1c(Cl)cc(CNc2ccc(F)c(Cl)c2)cc1Cl 408612463 WDMNYOVXHJSEOQ-UHFFFAOYSA-N 320.578 5.104 0 40 DKAB CC(C)[C@]1(CCN[C@@H](C)c2cccs2)CCOC(C)(C)C1 5478107 UOPNJHCPFYAALQ-MAUKXSAKSA-N 309.519 5.020 0 40 DKAB CSc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1 5506399 WIHZVQPUVJWOBU-RMKNXTFCSA-N 311.475 5.805 0 40 DKAB COc1ccccc1-c1nc(-c2cc3ccccc3o2)cs1 7846173 KAKUBNWRLJYXLP-UHFFFAOYSA-N 307.374 5.232 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 39897739 BGSMCMCGODYPJX-UHFFFAOYSA-N 307.437 5.160 0 40 DKAB CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(F)cc1 44087056 IFINZUDUXHSJHS-UHFFFAOYSA-N 312.413 5.099 0 40 DKAB CC(C)(C)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 51385054 KKYVHORNNFXFFQ-UHFFFAOYSA-N 303.405 5.390 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(C)CC[C@H](C)C1(C)C 103210586 KUIUAKXGBZCXLV-QRXRQMIZSA-N 308.506 5.453 0 40 DKAB CCCC(CCC)C(=O)c1sc2ccc(Cl)cc2c1C 575362177 LPPUQZIAQZZSQL-UHFFFAOYSA-N 308.874 6.262 0 40 DKAB CC(C)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 552917 UXEUXEIUNMMMAH-UHFFFAOYSA-N 319.235 5.515 0 40 DKAB CCCCNc1nc(-c2ccc(Cl)cc2Cl)cs1 3277989 GWQDAMGDNDSUDX-UHFFFAOYSA-N 301.242 5.329 0 40 DKAB Clc1ccc2nc(-c3ccsc3)c(NC3CCCC3)n2c1 3911545 DIDZAVPKCSYVCB-UHFFFAOYSA-N 317.845 5.071 0 40 DKAB Cc1ccc(-c2n[nH]c(-c3ccc(C)c(C)c3)c2Cl)cc1C 12357711 SUPLDALWGNRRHV-UHFFFAOYSA-N 310.828 5.631 0 40 DKAB Clc1ccc(CNc2cccc3ccccc23)cc1Cl 21802576 ZAEUYRVAXNRLTD-UHFFFAOYSA-N 302.204 5.759 0 40 DKAB Cc1ccc(-c2nc3nc(-c4cccs4)sc3s2)cc1 41097534 TVOZDRRTORTVBD-UHFFFAOYSA-N 314.460 5.457 0 40 DKAB Fc1cc(Cl)cc(SCc2ccc(Cl)c(F)c2)c1 95733396 UJOSUHBYCUEBTD-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB O=C(Nc1ccc(CSc2ccccc2)cc1)C1CCCC1 225631409 PXYXYXRCBWNXKL-UHFFFAOYSA-N 311.450 5.108 0 40 DKAB Cc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)oc12 226043993 DTZPAAZBXUBBHM-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB CCCCC/C=C/C[C@@H](O)/C=C/C=C\C/C=C/CCCC(=O)O 299888839 ZNHVWPKMFKADKW-GRJDEVEZSA-N 320.473 5.188 0 40 DKAB Cc1cccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)c1 982044 HXBWIWVTSHBOCO-UHFFFAOYSA-N 323.395 5.441 0 40 DKAB Cc1ccc([C@H]2C[C@H](c3ccccc3)c3ccccc3O2)cc1 1023960 OZJYCMJBTAEUDQ-IFMALSPDSA-N 300.401 5.651 0 40 DKAB CC(=O)Nc1ccc(-c2nc(-c3cc(C)ccc3C)cs2)cc1 12859418 NNGRIHZMFFNNMQ-UHFFFAOYSA-N 322.433 5.052 0 40 DKAB Fc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12 13633715 GBQOJLMSEUKIKY-UHFFFAOYSA-N 315.351 5.180 0 40 DKAB CCC[C@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 15009670 ZRJQXXYCJOIYDG-AWEZNQCLSA-N 305.780 5.002 0 40 DKAB CCCCC/C(=C\c1ccccc1)[C@@H]1O[C@H](C)CC(C)(C)O1 38187253 AVYXZYICPIYCHB-PUZOFKTQSA-N 302.458 5.580 0 40 DKAB c1ccc(Cn2c(-c3ccccc3)cn3c4ccccc4nc23)cc1 2430850 DHHYBVJPUFBCNN-UHFFFAOYSA-N 323.399 5.004 0 40 DKAB Cc1ccc2nc(SCc3cccc4ccccc34)[nH]c2c1 5818423 DGYWBWZGDATENB-UHFFFAOYSA-N 304.418 5.317 0 40 DKAB CCCCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 7261327 KTWIHPLNXDHTFK-UHFFFAOYSA-N 312.240 5.533 0 40 DKAB Cc1ccccc1O[C@@H](C)CNc1ccc(Cl)cc1Cl 19737858 KKPQQMZKHZHYHH-LBPRGKRZSA-N 310.224 5.181 0 40 DKAB Cc1cc(CN[C@H](C)c2cccc3ccccc23)cc(C)c1O 32735878 XJMMEGSOMTVLJX-MRXNPFEDSA-N 305.421 5.013 0 40 DKAB CSc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 89065158 IDZWPPLBCOTXSH-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB CCOc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 271657 VWPSWIULTAOVCO-UHFFFAOYSA-N 324.449 5.569 0 40 DKAB CC[C@H](C)Oc1ccccc1/C=C1\Sc2ccccc2C1=O 6356042 DNHDTNQWTJFHOP-CYUIRQCWSA-N 310.418 5.193 0 40 DKAB CC[C@H](C)c1ccccc1O[C@@H](C)CNc1cc(C)cc(C)c1 19737761 LVBPBHSCRNCHOO-ROUUACIJSA-N 311.469 5.696 0 40 DKAB Cc1ccccc1/C=C\c1ccc(/C=C/c2ccccc2C)cc1 71789993 QKLPIYTUUFFRLV-JRDMOELTSA-N 310.440 6.644 0 40 DKAB C[C@]12CCC3(C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12)OCCO3 253596464 RMMFWQIZXVCEAG-PJBUMPDVSA-N 318.501 5.162 0 40 DKAB CC(C)c1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 89452 AGYXZJJBFSTVJC-UHFFFAOYSA-N 324.449 5.486 0 40 DKAB CCn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21 4550785 FZXVIWRBFMFHKB-UHFFFAOYSA-N 307.481 6.409 0 40 DKAB c1cc2c(cc1C1CCCCCC1)c1c3n2CCN[C@H]3CCC1 4817391 SLDKFENHOZHVFN-IBGZPJMESA-N 308.469 5.060 0 40 DKAB CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)[C@H]1C=CCCC1 4901016 RWTYMQKQXYRRMK-VSKRKVRLSA-N 321.593 6.830 0 40 DKAB c1ccc(COc2ccccc2CNC2CCCCCCC2)cc1 7521990 KIJADEUCVAOIOV-UHFFFAOYSA-N 323.480 5.468 0 40 DKAB Cc1ccc2nc(Nc3nc4c(C)cc(C)cc4s3)oc2c1 57352877 AHMJWXFDRRSAPL-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB Clc1ccc(/C=C\C2=CCN(Cc3ccccc3)CC2)cc1 108538401 UNWGASZFYONXNJ-SREVYHEPSA-N 309.840 5.186 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2ccc(Cl)cc2Cl)c1 2517563 MXBWZQAFNIOSNA-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCOc1cccc(NCCOc2cc(C)ccc2C(C)C)c1 19738383 LSBMQPGKCAFVCP-UHFFFAOYSA-N 313.441 5.008 0 40 DKAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1 562670 OJFXUDMEFSXETH-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB CCc1ccc(O[P@](C)(=O)Nc2c(C)cccc2C)cc1 1266462 OKKUHCGGXGQSNR-NRFANRHFSA-N 303.342 5.180 0 40 DKAB COc1cccc(CC2c3ccccc3Nc3ccccc32)c1 1563073 UGOLJJDEDYXOAY-UHFFFAOYSA-N 301.389 5.127 0 40 DKAB CC(C)C[C@H](NC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1 2374412 CTXNCEBKRVOXKB-LEWJYISDSA-N 323.480 5.330 0 40 DKAB CC(C)(C)P(CCP(C(C)(C)C)C(C)(C)C)C(C)(C)C 2572417 MWVXFEZPEPOQRE-UHFFFAOYSA-N 318.466 7.144 0 40 DKAB FC(F)(F)c1cnc(Oc2cccc3ccccc23)c(Cl)c1 3330841 QFYRVGXUDGULLD-UHFFFAOYSA-N 323.701 5.699 0 40 DKAB Cc1cc(C)cc(NC(=O)CSc2ccc3ccccc3c2)c1 4886709 WCEIIKNDCVDVLU-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CN(c1cccc(C(F)(F)F)c1)c1sccc1-n1cccc1 6397014 PZLCBYKKDHMMQG-UHFFFAOYSA-N 322.355 5.326 0 40 DKAB Cc1ccc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)o1 8428044 FEYOMOSUYJPFNG-VAWYXSNFSA-N 311.425 5.487 0 40 DKAB CC[C@@H](C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 14629520 PFIIVUUYHXBSEW-LLVKDONJSA-N 309.331 5.593 0 40 DKAB Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccccc1Cl 36619728 SKSRXSSIGNYITI-KRWDZBQOSA-N 314.816 5.017 0 40 DKAB c1ccc(-c2cnc(SC3CCCC3)n2-c2ccccc2)cc1 44085302 BUEDVOYAAWOKBJ-UHFFFAOYSA-N 320.461 5.574 0 40 DKAB Clc1ccc2sc(Nc3nc4ccccc4s3)nc2c1 57352461 UMZHMJZAEBLLIR-UHFFFAOYSA-N 317.826 5.303 0 40 DKAB O=C(CCc1ccccc1)c1ccc(Oc2ccccc2)cc1 165639962 YGCLJDORYLFAKY-UHFFFAOYSA-N 302.373 5.294 0 40 DKAB Cc1ccc2cc(C)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc2c1 209055520 NLGLOJRIDOEXHS-UTKZUKDTSA-N 308.469 5.257 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cc(C)ccc2C)c1 228957131 FWYZKJHYRLOVJO-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB Cc1c(C(=O)O)n(CCC2CCCCC2)c2ccc(Cl)cc12 585267280 JKSQGKWDOPLGBU-UHFFFAOYSA-N 319.832 5.272 0 40 DKAB CC[C@H](C)N(C(=O)c1c(Cl)cccc1Cl)[C@@H](C)CC 484125 ACZAVKVQOOZHDY-QWRGUYRKSA-N 302.245 5.033 0 40 DKAB Cc1ccc2oc(=O)cc(-c3cc4cc(Cl)ccc4o3)c2c1 2130721 DRSZEGYNWJAMGN-UHFFFAOYSA-N 310.736 5.168 0 40 DKAB biogenic Cc1cccc2c(C(=O)O)cc(-c3cccc4ccccc34)nc12 2525908 AINBCRZMJGYKEP-UHFFFAOYSA-N 313.356 5.062 0 40 DKAB Fc1ccccc1N1N=C(c2cccs2)C[C@@H]1c1ccccc1 4578204 PZMXVHPBQRQBIJ-GOSISDBHSA-N 322.408 5.243 0 40 DKAB O=C(CCCC1CCCCC1)OCCCCC1CCCCC1 4748082 GQHLZXRXPJGBMB-UHFFFAOYSA-N 308.506 6.031 0 40 DKAB CCCC[C@](CCc1ccccc1)(C(=O)OCC)c1ccccc1 6379698 WUXJRFMWBYZNDU-JOCHJYFZSA-N 324.464 5.311 0 40 DKAB COc1ccc(-c2nc(Nc3cccc(C)c3)sc2C)cc1 32603826 IJIGUMNESVPEKJ-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB CC[C@H](OC(C)C)c1ccc(Br)c2ccccc12 85391201 PCAVISGNFPLQKU-INIZCTEOSA-N 307.231 5.478 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1c(F)cc(F)cc1F 95916045 LALXVQWVIPFTOE-UHFFFAOYSA-N 312.290 5.002 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1ccc(C)cc1Cl 191454643 CMUYOFRIGBOEJW-UHFFFAOYSA-N 301.817 5.026 0 40 DKAB CCc1ccccc1NC(=O)CCc1c(Cl)cccc1Cl 225344144 CTHGEOZNCPGCFW-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB Cc1ccc(COc2ccc(CNc3ccccc3C)cc2)cc1 409109535 GWSRRFFBTOMODG-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1ccc2oc(=O)c(-c3ccccc3)c(-c3ccccc3)c2c1 2576862 XYPWPRVUZNOTQQ-UHFFFAOYSA-N 312.368 5.435 0 40 DKAB biogenic CCCCC1CCC(c2noc(-c3ccc(F)cc3)n2)CC1 3022804 SFHYFYVXRHUWNZ-UHFFFAOYSA-N 302.393 5.340 0 40 DKAB C[C@@H](Nc1ncnc2sccc12)c1ccc(Cl)cc1Cl 3430405 WYTOPJFHAUONSZ-MRVPVSSYSA-N 324.236 5.171 0 40 DKAB O=[P@H](C1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2 4931316 YJSPYLCEQZISTR-UHFFFAOYSA-N 318.441 5.340 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C12 6077355 GSASLPXYWVUZPV-AWEZNQCLSA-N 320.367 5.394 0 40 DKAB CCCCc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10329333 OLQKGEWJYLXKFB-UHFFFAOYSA-N 323.480 5.724 0 40 DKAB Clc1ccc(-c2ccc(CNCc3ccco3)o2)cc1Cl 20158541 KAEMFUSJWNVZHT-UHFFFAOYSA-N 322.191 5.136 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1c(F)cccc1Cl 95916653 JMQLVUATKUTTML-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC(C)=CCC[C@]1(C)Oc2c(O)cccc2[C@@H]2O[C@H](C)CC[C@H]21 257244466 ILLMOCXVTRLWBQ-BIJSTVTOSA-N 316.441 5.146 0 40 DKAB CCCC[C@H](CC)CNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 4666403 MYRKERCDLKWLNH-ROUUACIJSA-N 317.517 5.321 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)c2cn(-c3c(Cl)cccc3Cl)nc21 4671517 JYFVHWYKAGQXIZ-NEPJUHHUSA-N 323.267 5.816 0 40 DKAB Cc1ccc(CNCc2cc3cc(C)cc(C)c3nc2Cl)cc1 5007995 SAASTUNCRPJTEO-UHFFFAOYSA-N 324.855 5.103 0 40 DKAB OC(C/C=C\c1ccccc1)(c1ccccc1)c1ccccc1 5338899 YQOIJZXJKOHXIH-RAXLEYEMSA-N 300.401 5.026 0 40 DKAB Cc1cccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c1 6450739 HTKWJFXICYUQEX-UHFFFAOYSA-N 305.377 5.124 0 40 DKAB CCSc1ccccc1C(=O)Nc1c(CC)cccc1CC 8087840 LWIYODHKMIRKRR-UHFFFAOYSA-N 313.466 5.176 0 40 DKAB Cc1ccc(F)c(NC(=O)c2oc3ccc(Cl)cc3c2C)c1 18117314 YOXNKBZFMIVDTM-UHFFFAOYSA-N 317.747 5.094 0 40 DKAB CCCCc1ccc(NC(=O)CCc2ccccc2Cl)cc1 220013246 VZKRZLYQMLYKHC-UHFFFAOYSA-N 315.844 5.254 0 40 DKAB CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)c(C)c1 225650855 WQVWHNXTPZSARB-FQEVSTJZSA-N 309.453 5.110 0 40 DKAB 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 257345591 CEBZORSAHLSRQW-DXNRTYHRSA-N 304.518 5.416 0 40 DKAB CCCC/C=C/O/C=C/C=C\C/C=C\CCCCCCC(=O)O 2060999674 DOJUQWCJIGLFOF-FLSWYJNPSA-N 320.473 6.148 0 40 DKAB CC[C@@H]1CN2C(=N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12 5010651 HUDLVCQTAUCRNJ-GFCCVEGCSA-N 317.219 5.019 0 40 DKAB CCCCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 5235202 YFKJTNLJQXONOD-JLHYYAGUSA-N 310.828 5.660 0 40 DKAB Cc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1 6300537 FKLDMOBROOMOHJ-UHFFFAOYSA-N 311.233 5.277 0 40 DKAB CSc1cccc(NC(=O)c2ccccc2SC(C)C)c1 8496627 XOOAQAANFKCVPZ-UHFFFAOYSA-N 317.479 5.161 0 40 DKAB CC(C)CCC(=O)N[C@@H](c1ccccc1)c1cc2ccccc2o1 24708837 IGVIGBKZQCYQTA-NRFANRHFSA-N 321.420 5.075 0 40 DKAB Clc1cc(Cl)c(Cl)c(-c2nc3ccccc3s2)c1 45919947 FLFAUEHKVIRNOK-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB Clc1ccc(Nc2nc(-c3ccccc3Cl)cs2)nc1 67321842 VCFVIWJVIAGHSM-UHFFFAOYSA-N 322.220 5.256 0 40 DKAB Clc1cc(Oc2ccc(OCc3ccccc3)cc2)ccn1 98175354 WZXVNHFQBPWZCZ-UHFFFAOYSA-N 311.768 5.106 0 40 DKAB Cc1ccc2ccccc2c1[C@H](O)c1ccc(C(C)(C)C)cc1 226294115 AWWLGKLJLTUWTP-OAQYLSRUSA-N 304.433 5.527 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(OCc2ccccc2)cc1 382689918 HTAFMJGIJWQUBL-GOSISDBHSA-N 310.437 5.665 0 40 DKAB c1ccc(-c2ccccc2Nc2nc3ccccc3s2)cc1 1670244 PUUXXNLSFWENEK-UHFFFAOYSA-N 302.402 5.707 0 40 DKAB Cc1ccc(C)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 2309597 VITKWRWAGRCITB-UHFFFAOYSA-N 324.427 6.028 0 40 DKAB Cc1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc2c1C(=O)O 2775532 GCCINCGANSWCRY-UHFFFAOYSA-N 319.404 5.206 0 40 DKAB CC1=C(C)[C@]2(C)[C@H](C)C(=O)[C@@]1(C)[C@@H]1c3cccc4cccc(c34)[C@@H]12 3122434 MFYWBMCAVXRNIN-ZKPTXMGASA-N 316.444 5.602 0 40 DKAB c1ccc(-c2ccc(OCc3cc(-c4ccco4)on3)cc2)cc1 6586122 FMUFPDUNYREJQH-UHFFFAOYSA-N 317.344 5.181 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 6779731 YMYYMYRWMQZHAW-CSWARWCKSA-N 316.529 5.726 0 40 DKAB CSc1c(-c2ccc3ccccc3n2)cnc2ccccc12 18196533 TWWOZUFAWUTEGG-UHFFFAOYSA-N 302.402 5.172 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(F)c1 43210085 KGLUXRWBBBZBDF-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB C/C(=C/c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C 85606754 MUJQTAMVZYFLCR-ICFOKQHNSA-N 304.477 6.596 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@H](c3ccccc3C)CC(O)=C12 95483462 PGACUIFPSHYIOE-HNNXBMFYSA-N 316.404 5.563 0 40 DKAB CC(C)C/N=c1/cc(-c2ccccc2)oc2ccc(Cl)cc12 101218225 QAIJLJNVSBGMNY-FXBPSFAMSA-N 311.812 5.310 0 40 DKAB CC(C)(C)c1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1 197339755 YYOJWZSGHCZISB-JOCHJYFZSA-N 316.444 5.733 0 40 DKAB CC(C)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 560870 LHYMFIQCEKOSQC-UHFFFAOYSA-N 311.812 5.182 0 40 DKAB Cc1cccc(C)c1OC(=O)C(c1ccccc1)c1ccccc1 2370177 JZUOYRVYBNOGRQ-UHFFFAOYSA-N 316.400 5.041 0 40 DKAB CCCCCn1c(COc2ccc(C)cc2)nc2ccccc21 2695590 XLEJORAYMOFCKV-UHFFFAOYSA-N 308.425 5.114 0 40 DKAB CCCCC/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)O 90427430 GCZRCCHPLVMMJE-KLAPNLKBSA-N 320.473 5.188 0 40 DKAB Cc1cccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)c1 95115939 PQWJBNWVISGEKR-UHFFFAOYSA-N 309.412 6.186 0 40 DKAB CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927840 ZUNXDIXNYBODNR-TVWVXWENSA-N 302.502 5.336 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)CCc1cccc2ccccc12 222662306 AYMSHPMTKSTCDA-UHFFFAOYSA-N 323.823 5.373 0 40 DKAB O=C(CCC1CCCC1)c1ccc(Br)cc1Cl 304113611 MDDVGROEYDRWGE-UHFFFAOYSA-N 315.638 5.256 0 40 DKAB CCOc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)cc1C(C)C 409120663 VFPKHUNPDKEUHE-PDGQHHTCSA-N 321.420 5.010 0 40 DKAB Cc1ccc(C)c(C(=O)c2ccccc2Cc2ccccc2)c1 1654300 YMZCDNRFQUHGJO-UHFFFAOYSA-N 300.401 5.125 0 40 DKAB Cc1[nH]c2ccccc2c1-c1nc(NCc2ccco2)sc1C 8390695 LNLGNHSHZYQBLQ-UHFFFAOYSA-N 323.421 5.113 0 40 DKAB Cc1ccccc1OCCCCn1c(C(C)C)nc2ccccc21 13017744 ATNJLTFKBJOLLQ-UHFFFAOYSA-N 322.452 5.327 0 40 DKAB CC(C)=CCC/C(C)=C/[C@H](O)[C@@H](O)/C=C(\C)CCC=C(C)C 39204581 HFFMVWGDLNIHRX-QYOIOKOMSA-N 306.490 5.094 0 40 DKAB Clc1ccccc1-c1nc2ccc(Br)cc2s1 73638899 FSPLQHCXJGZSHE-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@H]2C1 257346116 RHATZNKNQCGMSU-QWSDNZPMSA-N 316.485 5.271 0 40 DKAB Cc1cccc(NCc2ccccc2OCc2ccc(F)cc2)c1 409110672 FUPOVUBJEDFYIZ-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)n3c(n2)nc2ccccc23)cc1 348801 QUKDYXLWFSYCRD-UHFFFAOYSA-N 321.383 5.217 0 40 DKAB Cc1sc2nc(SC(C)C)nc(SC(C)C)c2c1C 383380 UEVMASIQAIAERU-UHFFFAOYSA-N 312.529 5.309 0 40 DKAB CCCCCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1781031 QSOCWBQWEQQHMZ-UHFFFAOYSA-N 317.816 5.161 0 40 DKAB CC(C)(C)Cc1ccc([C@@H](O)CC(C)(C)C)c(CC(C)(C)C)c1 2187145 KJVXNCSALQINSL-IBGZPJMESA-N 318.545 6.333 0 40 DKAB CSc1ccc(C(=O)CCc2cc(F)cc(Cl)c2)cc1 2517745 BPWMIVPWHWKXSW-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CCCCCOP(=O)(OCCCCC)OCCCCC 5328584 QJAVUVZBMMXBRO-UHFFFAOYSA-N 308.399 5.715 0 40 DKAB in-vitro Fc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1Cl 7539698 INKMGPKNSCIYFL-UHFFFAOYSA-N 307.796 5.161 0 40 DKAB Cc1cccc(Oc2cccc(Nc3nc4ccccc4o3)c2)c1 13115394 RWTDDWKUYIXRBS-UHFFFAOYSA-N 316.360 5.672 0 40 DKAB Cc1ccc2oc(/C=C/c3ccc(-c4ccccc4)cc3)nc2c1 72232697 LMGKWSSOGCGRMB-GXDHUFHOSA-N 311.384 5.974 0 40 DKAB Cc1ccc(NC(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)cc1 80344278 FZHYDMRZQSDFCH-HOTGVXAUSA-N 320.219 5.044 0 40 DKAB CCOc1ccc2ccccc2c1CNc1ccc(C)cc1C 409120129 RUZKEOGXFTYOJO-UHFFFAOYSA-N 305.421 5.467 0 40 DKAB CCCC(CCC)C(=O)c1ccc(Cl)cc1C(F)(F)F 575360843 JQKDNWAEENGRSW-UHFFFAOYSA-N 306.755 5.758 0 40 DKAB C[C@H](CC(=O)c1ccc(Br)cc1F)CC(C)(C)C 575362145 IBOSJSLZUOXNJC-SNVBAGLBSA-N 315.226 5.233 0 40 DKAB Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(C)c1 385326 HCHJBBZMRREDDK-UHFFFAOYSA-N 318.298 5.039 0 40 DKAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]32)C1 2562844 MUSSUDIZUKJZHB-BPSSIEEOSA-N 316.485 5.127 0 40 DKAB biogenic COc1ccccc1Nc1nc(-c2ccc(C)cc2C)cs1 5587725 MPWHNKKNPRDZTJ-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB O=C(c1ccccc1)[C@H](SC1CCCCC1)c1ccccc1 6927703 RTQVPQMEEZPEDH-HXUWFJFHSA-N 310.462 5.677 0 40 DKAB Fc1ccc(NCc2ccc(Cl)cc2Cl)cc1Cl 20310591 NHOPVMDNEPBHRC-UHFFFAOYSA-N 304.579 5.398 0 40 DKAB Cc1c(F)cccc1NC(=S)Nc1cccc(C(C)C)c1 71325971 GLCXURFCGHQZPG-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB FC(F)(F)Oc1cccc(-c2ccc(Br)cc2)c1 95739477 GLFCZEOJHDLQFC-UHFFFAOYSA-N 317.104 5.015 0 40 DKAB CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257345632 DIRFKRKDYVZWDV-DNWZOHJTSA-N 302.502 5.624 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(Br)cc1Cl 575362173 KYMDQAZDORISCG-SNVBAGLBSA-N 317.654 5.502 0 40 DKAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1C 840788 NXTLMSHMBNDLKY-CYBMUJFWSA-N 319.857 5.076 0 40 DKAB O=C(OC(c1ccccc1)c1ccccc1)c1cccc(Cl)c1 2079666 BDCCCDAIAJCYRE-UHFFFAOYSA-N 322.791 5.286 0 40 DKAB Cc1nc(Nc2ccc(F)c(F)c2F)sc1-c1ccccc1 4550806 SXPBCMHKKQFJFC-UHFFFAOYSA-N 320.339 5.279 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)CCC2 12870885 FNYLGXBNFUKMGJ-UHFFFAOYSA-N 321.464 5.674 0 40 DKAB Clc1ccc(CSc2nc3ccccc3nc2Cl)cc1 15828725 JSBBMPLXJDVEAD-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB CCCOc1ccc(CNc2ccccc2Cl)cc1Cl 33658776 RBDPGFRHWGWRBG-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB C[C@@H](CC(=O)c1ccc(Br)s1)CC(C)(C)C 71126393 QCJIAWZKCWYCDW-VIFPVBQESA-N 303.265 5.156 0 40 DKAB CCCCN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217385 DUUXGMMTTPUOBM-MRXNPFEDSA-N 306.519 5.299 0 40 DKAB Cc1ccc(CCC(=O)c2cccc(C(F)(F)F)c2)cc1C 2517660 ONALJYLLGMZMRS-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CCc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 6125590 BLIRDINUAYWZIU-NTCAYCPXSA-N 307.437 5.198 0 40 DKAB Cc1ccccc1[C@H](N[C@@H](C)c1ccccc1)c1ccccc1 12586314 WNMHTSBDKQEPOL-PGRDOPGGSA-N 301.433 5.435 0 40 DKAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC=C2C[C@H](C(=O)O)CC[C@]21C 13406772 UCINWPUBLZMXTQ-GFACEEGYSA-N 324.464 5.171 0 40 DKAB biogenic Cc1cccc(C(C)C)c1NC(=O)NCc1cccc(Cl)c1 40098093 KMOUCRHZGHGXHH-UHFFFAOYSA-N 316.832 5.094 0 40 DKAB O=C(c1ccc(-c2ccccc2)c(F)c1)C(Cl)(Cl)Cl 575357374 IOBNROHURMHSAU-UHFFFAOYSA-N 317.574 5.046 0 40 DKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1 365153 STONGUFTHHMUTK-UHFFFAOYSA-N 320.388 5.062 0 40 DKAB Cc1cc(Cl)c(Cl)cc1NC(=O)Nc1ccccc1F 398445 QTMAIYZAMZPEQJ-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB Cc1ccc2nc(-c3ccccc3)c(Nc3ccccc3C)n2c1 427530 RQGMSZGJNRAZND-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB FC(F)(F)c1cccc(C(F)(F)F)c1Oc1ccccc1 2540308 OALBRGPXPIBFQA-UHFFFAOYSA-N 306.205 5.517 0 40 DKAB Cc1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)cc1 5559759 MSIUOBRMPLFCQQ-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB CCCCC/C=C/C/C=C/C=C/[C@@H](O)C/C=C/CCCC(=O)O 33838802 NLUNAYAEIJYXRB-BSLZMDHBSA-N 320.473 5.188 0 40 DKAB CC(C)(C)c1ccc(-c2nc3c(Cl)cccc3s2)cc1 45920864 KTQDKYXULRYCAJ-UHFFFAOYSA-N 301.842 5.914 0 40 DKAB CCCN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 72217319 IHQPSTQCIUZAJZ-GOSISDBHSA-N 318.530 5.443 0 40 DKAB O=Cc1c(OCc2c(F)cccc2Cl)ccc2ccccc12 95094958 SNDJFPMYUIUIBS-UHFFFAOYSA-N 314.743 5.024 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361026 OIVCYKZXYJYYNO-JTQLQIEISA-N 306.755 5.758 0 40 DKAB CC(C)(C)c1csc(Nc2ccccc2Cl)[n+]1C(C)(C)C 164162 HBHDERZORCEPCZ-UHFFFAOYSA-O 323.913 5.485 0 40 DKAB CCC(=O)c1cn(CCCOc2ccc(C)cc2)c2ccccc12 6348992 GCONYFOQPHCEAL-UHFFFAOYSA-N 321.420 5.012 0 40 DKAB Cc1cc([C@H](C)NCc2cnc(C3CCCC3)s2)c(C)s1 95970876 NLIDVZMNJOEDAT-LBPRGKRZSA-N 320.527 5.330 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CCC4(OCCO4)[C@@]3(C)CC[C@H]12 253617293 HYRVUPNSVAXEHE-MUJBESKKSA-N 318.501 5.162 0 40 DKAB CC(C)C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 1004834 IPUUGYZRTVRGSD-QFIPXVFZSA-N 321.464 5.164 0 40 DKAB O=C(c1ccc(Sc2ccc(Cl)cc2)cc1)c1ccco1 1425397 RVGZPOZCADSTTB-UHFFFAOYSA-N 314.793 5.315 0 40 DKAB CCC(=O)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1724360 OMSGEEQLINZZIK-UHFFFAOYSA-N 321.418 5.302 0 40 DKAB Cc1ccc2oc(-c3ccccc3)c/c(=N\c3ccccc3)c2c1 1805861 AWPZOINRSNSVNJ-BSYVCWPDSA-N 311.384 5.641 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1ccc(Cl)c(Cl)c1 2517617 CYVJIVVCTUDOSR-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CN(C)c1ccc(-c2cccc(-c3ccc(N(C)C)cc3)[o+]2)cc1 4059078 VLJGPSPNOMYCJE-UHFFFAOYSA-N 319.428 5.027 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2cccc3ccccc23)cc1 10337418 CAHKWHIWLPEPIH-UHFFFAOYSA-N 317.432 5.535 0 40 DKAB FC(F)(F)c1cccc(CSc2cccc3cccnc23)c1 54363660 COYWVZGOLRXXIL-UHFFFAOYSA-N 319.351 5.546 0 40 DKAB Cc1csc(CNc2ccccc2SC2CCCC2)n1 95971914 AWWVZGVAYHLPQQ-UHFFFAOYSA-N 304.484 5.098 0 40 DKAB Cc1ccccc1NC(=O)c1cccc(Oc2ccccc2)c1 2634573 YWADGIFATJYMFX-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC4(CC[C@]3(C)[C@@H]1CC2)OCCO4 3849657 RMMFWQIZXVCEAG-GTYQWKCWSA-N 318.501 5.162 0 40 DKAB Fc1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1 5945039 CUHIQWINGBMLQJ-QGTPRVQTSA-N 317.791 5.114 0 40 DKAB C[C@@H](NCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 8534864 VZUFXQREFQDFKN-SALMBKGGSA-N 303.877 5.035 0 40 DKAB Cc1sc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1 16266039 XIHFDPQSDOPHQP-UHFFFAOYSA-N 304.418 5.371 0 40 DKAB CC(C)C1=CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 16575014 DSDBOHXSFSNRFF-LCLWPZTBSA-N 302.458 5.206 0 40 DKAB Cc1cc2nc(C(c3ccccc3)c3ccccc3)[nH]c2cc1C 57797400 YSVOMBQMXPNOIT-UHFFFAOYSA-N 312.416 5.360 0 40 DKAB CC1=C(C)[C@]2(C)C(=O)[C@H](C)[C@]1(C)[C@H]1c3cccc4cccc(c34)[C@H]12 104200023 MFYWBMCAVXRNIN-SQFFUFDKSA-N 316.444 5.602 0 40 DKAB Cc1nc2ccc(C(=O)Nc3cccc4ccccc34)cc2s1 3066780 KOKNKPZSIMDHBX-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 4666402 MYRKERCDLKWLNH-ZWKOTPCHSA-N 317.517 5.321 0 40 DKAB Cc1csc(SCc2coc(-c3ccc(Cl)cc3)n2)n1 32389998 ZFIFNFBAGKRISL-UHFFFAOYSA-N 322.842 5.052 0 40 DKAB O=C(Nc1ccccc1-c1ccccc1)c1cc2ccccc2[nH]1 40159450 YCQWFNXSFXAPLC-UHFFFAOYSA-N 312.372 5.087 0 40 DKAB C[C@@]12N=N[C@@](c3ccccc3)([C@H]3C=C[C@H]31)[C@]2(C)Cc1ccccc1 45070520 UCDRWGDSOBDMDD-YHINDDMVSA-N 314.432 5.171 0 40 DKAB CC(C)c1ccccc1OCc1ccc(Br)cc1 70236341 CIJGHRFENMRQCM-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB Nc1c(Cl)ccc(Cl)c1-c1c(O)ccc2ccccc12 169800776 TXLXKGZTMAQCDG-UHFFFAOYSA-N 304.176 5.101 0 40 DKAB Cc1ccc(C(=O)C[C@@H](Sc2ccccc2)c2ccco2)cc1 86155 FSZNFKMNTABFSD-HXUWFJFHSA-N 322.429 5.694 0 40 DKAB CC(=O)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12 1703595 GINQIJBZRODKEO-UHFFFAOYSA-N 316.187 5.411 0 40 DKAB CCCCO[P@@](=O)(Cc1ccccc1)Oc1ccccc1 1737310 USIWABSQICGYIN-NRFANRHFSA-N 304.326 5.275 0 40 DKAB CCCCCCn1c(COc2ccccc2)nc2ccccc21 2087842 WSQSRUPJRWDRKK-UHFFFAOYSA-N 308.425 5.196 0 40 DKAB Clc1cc(-c2nc3ccccc3s2)cc(Cl)c1Cl 45919945 HVNVHIDGWFTHFP-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB Cc1cccc(C(=O)c2ccc(Oc3ccccc3)cc2)c1C 95917314 WIYUKDMQYSZOBW-UHFFFAOYSA-N 302.373 5.327 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)Cc3cccs3)cc2)cc1 575359191 YJBPLXCWXKPBHJ-UHFFFAOYSA-N 320.457 5.793 0 40 DKAB Cc1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1 1094786 GKPCJYOUEWCIQK-UHFFFAOYSA-N 323.465 5.047 0 40 DKAB Clc1ccc(SCCSc2nc3ccccc3[nH]2)cc1 2171372 VVDXESVUPBIAGT-UHFFFAOYSA-N 320.870 5.101 0 40 DKAB CCOC(=O)CCCCCCCCCCCC[C@H]1C=CCC1 3872041 FDGHZUQYDACRTA-IBGZPJMESA-N 308.506 6.197 0 40 DKAB biogenic,in-vitro CC(C)=CCC/C(C)=C\CC/C(C)=C\[C@@H]1CCC(=O)C1(C)C 17214288 KVSORZUJEYCZRK-IBFDPUANSA-N 302.502 6.411 0 40 DKAB CCCC[C@H](CC)CNC(=O)CCc1ccc(C(C)C)cc1 40995897 CAYCKGNJHTZHMJ-KRWDZBQOSA-N 303.490 5.075 0 40 DKAB CCCCc1ccc2nccc(Nc3cccc(C(=O)O)c3)c2c1 78401546 YKXGNBTXIIAALR-UHFFFAOYSA-N 320.392 5.019 0 40 DKAB Cc1cc2cc(Cl)ccc2n1-c1cc(N)cc(C(F)(F)F)c1 228922220 ZIHCRGBASSPOON-UHFFFAOYSA-N 324.733 5.193 0 40 DKAB CCOc1ccc2ccccc2c1CNc1cc(C)ccc1C 409114833 JNDAMZGKDLDNFP-UHFFFAOYSA-N 305.421 5.467 0 40 DKAB Cc1ccc(OC(=O)c2ccc(-c3ccccc3Cl)o2)cc1 365934 MLAHRYPDDWGAPL-UHFFFAOYSA-N 312.752 5.128 0 40 DKAB Cc1ccc(Cl)cc1N[P@@](C)(=O)Oc1c(C)cccc1C 3154601 ZINBRHHGASPKMG-NRFANRHFSA-N 323.760 5.579 0 40 DKAB Brc1ccc(/C=C/c2ccc3ccccc3n2)cc1 4365580 GNFDGJRVTZZWFA-YRNVUSSQSA-N 310.194 5.168 0 40 DKAB Cc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 5544693 IIHQLRKJCQCODM-UHFFFAOYSA-N 315.416 5.033 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C12 18222709 FOMUCYSVFCVVKP-OAHLLOKOSA-N 302.377 5.255 0 40 DKAB Cc1cc(NC(=O)c2cc3ccccc3s2)c2ccccc2n1 32814970 JCYHBPLYGOGTFG-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB Cc1cccc(C[C@H](C)CC(=O)Nc2cccc(Cl)c2C)c1 35142542 YPFSXXRJNZRSIU-AWEZNQCLSA-N 315.844 5.164 0 40 DKAB Cc1cccc2cc(C(=O)Nc3cccc4ccccc34)oc12 41306705 SBKRFGFFRYACGX-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB CC(C)c1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291361 RACXDGGVJOKFJO-JOCHJYFZSA-N 302.417 5.559 0 40 DKAB Clc1ccc(-c2cn3c4c(sc3n2)CCCC4)c(Cl)c1 151537 MFSWHFGWXQAGAF-UHFFFAOYSA-N 323.248 5.248 0 40 DKAB CCCC(C)(C)c1cc(C(C)C)cc(C(C)(C)CCC)c1O 1558196 QMICHMFQKIAGCF-UHFFFAOYSA-N 304.518 6.671 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCC(C)CC1 4372529 FRTPVRQZOKNCPK-HXUWFJFHSA-N 324.493 5.359 0 40 DKAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 4743892 QRRJQHVSHGOFLL-BPSSIEEOSA-N 318.501 5.351 0 40 DKAB C[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccco1 7907984 MLXNHCKUQYZXLJ-GFCCVEGCSA-N 321.405 5.124 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccc(Cl)cc1 8495905 RBODOKDEKNAOQI-UHFFFAOYSA-N 305.830 5.093 0 40 DKAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(C)c3C)o2)cc1C 107684010 MUUIRXBIFAVPGF-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB Cc1cc(Cl)c2[nH]c(-c3cc(Cl)ccc3Cl)nc2c1 216916046 RORFVYGCSLLWTR-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CC[C@H](C(=O)c1ccc(F)cc1C(F)(F)F)c1ccccc1 382726274 QNJFHLWHEKVKBG-ZDUSSCGKSA-N 310.290 5.221 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(Cl)c1 5466208 NBRJEFPZTVIRCT-UHFFFAOYSA-N 322.235 5.371 0 40 DKAB CC1=CCC[C@@H]2[C@@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@@]12C 5533792 JSPUCPNQXKTYRO-ZEWNOJEFSA-N 314.469 5.439 0 40 DKAB Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl 5784249 KSMVNVHUTQZITP-UHFFFAOYSA-N 305.975 6.200 0 40 DKAB biogenic,in-vitro Clc1cccc(-n2ncc3c2/C(=C/c2ccccc2)CC3)c1 5786508 WTXWTSOVDINDGB-RVDMUPIBSA-N 306.796 5.013 0 40 DKAB C[C@H](NCc1ccc(-c2cccc(Cl)c2)o1)c1ccccc1 7524812 JFQCCEHEJLUUFD-AWEZNQCLSA-N 311.812 5.451 0 40 DKAB CC(C)c1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 9141462 MFCXTYRHHAZOLE-UHFFFAOYSA-N 323.823 5.869 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@H](c2ccc(F)cc2)C1 14607105 UDURVSPCORVRHJ-SFHVURJKSA-N 319.383 5.083 0 40 DKAB CC(C)=C1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253498503 YMYYMYRWMQZHAW-RHNDQADUSA-N 316.529 5.726 0 40 DKAB biogenic C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]3CC(F)(F)C[C@@]3(C)CC[C@H]12 5276644 RRNYLJMGACOQAW-KJGIYEQRSA-N 310.428 5.234 0 40 DKAB Cc1cc(C)c(NC(=O)Cc2c(Cl)cccc2Cl)c(C)c1 5559703 CGOUVOAUSNOYFU-UHFFFAOYSA-N 322.235 5.100 0 40 DKAB CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2O)n1 6040782 SVVBTXLSVPNRIN-UHFFFAOYSA-N 303.405 5.419 0 40 DKAB Cc1ccc(-c2nc(CSc3ccc(F)cc3)cs2)cc1 13006057 KQMBYIUKYNGKQW-UHFFFAOYSA-N 315.438 5.550 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1 32836478 SFZZQSQOGGVROZ-CIWSBSAOSA-N 309.409 5.178 0 40 DKAB c1ccc(-c2ccc(CO[C@H]3CCCc4ccccc43)cc2)cc1 97104856 RVWQCDZKUNCUJX-QHCPKHFHSA-N 314.428 5.948 0 40 DKAB CC[C@@H](C(=O)c1ccc(OC)c(C(F)(F)F)c1)c1ccccc1 575360636 KKUXVLDQNUQSEP-CQSZACIVSA-N 322.326 5.091 0 40 DKAB C[C@@H](CC(=O)c1ccc(Br)c(F)c1)CC(C)(C)C 575362133 GZEWQDHJTKQIKC-JTQLQIEISA-N 315.226 5.233 0 40 DKAB COc1ccc(C(=O)NC2CCCCCCCCCCC2)cc1 1808221 XUDQEMJBAQVJOL-UHFFFAOYSA-N 317.473 5.098 0 40 DKAB CCOc1ccc([C@@]2(C)CC(C)(C)Nc3ccc(C)cc32)cc1 2082876 APHKPBKJQATNCA-OAQYLSRUSA-N 309.453 5.294 0 40 DKAB CC(C)(C)c1cc(C(=O)OCc2ccccc2)cc(C(C)(C)C)c1 3141084 ISWNAODPVDLYNK-UHFFFAOYSA-N 324.464 5.639 0 40 DKAB CCCc1oc(CCCCCCCCCCC(=O)O)c(C)c1C 15121052 HDHYFCAMRUJRJJ-UHFFFAOYSA-N 322.489 5.987 0 40 DKAB biogenic,in-vitro Clc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1 82048466 FAPPVINMATUQCU-UHFFFAOYSA-N 304.780 5.346 0 40 DKAB Cc1c(Cl)cccc1NCc1cc(Cl)c(O)c(Cl)c1 409110555 DZCKLRKRWBKVAG-UHFFFAOYSA-N 316.615 5.273 0 40 DKAB Cc1c(C(=O)C(F)(F)C(F)(F)F)cccc1-c1ccccc1 575242770 IFXAWEWUANKPRT-UHFFFAOYSA-N 314.253 5.042 0 40 DKAB CC(=O)Nc1ccccc1C=C1c2ccccc2-c2ccccc21 1724362 APEYSGYXVOGZJC-UHFFFAOYSA-N 311.384 5.214 0 40 DKAB in-vitro Clc1ccc2nc(-c3cccs3)cc(-c3ccccc3)c2c1 1901784 WVOROMICSWYMLU-UHFFFAOYSA-N 321.832 6.284 0 40 DKAB CC[C@H](C)Oc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 6356018 IPGZHLZVPZIPGW-HTMJNSLASA-N 310.418 5.193 0 40 DKAB Cc1ccc(COc2ccccc2CNc2ccc(F)cc2)cc1 106975128 DDXOGLPRCAGUSQ-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CC[C@H](C(=O)c1cccc(-c2ccccc2)c1C)c1ccccc1 575358566 SDFNDFQEFUQSFI-FQEVSTJZSA-N 314.428 6.039 0 40 DKAB C[C@H](CC(=O)c1cc(Cl)cc(Cl)c1Cl)CC(C)(C)C 575361417 CSODGZJLUVTRCN-SECBINFHSA-N 321.675 6.292 0 40 DKAB CC(C)Oc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 171434 YIUAIHZCUVAWAW-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB COc1ccc2nc(Cl)c(CC=C(Cl)Cl)c(C)c2c1 495036 IEIIAWJDVQPGRC-UHFFFAOYSA-N 316.615 5.067 0 40 DKAB O=C(NC1CCCCCCCCCCC1)c1ccccc1F 1809102 IHIAVIKIULTQON-UHFFFAOYSA-N 305.437 5.229 0 40 DKAB Cc1cc(C)cc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 2748728 MPUCBYQMGCORSO-DHZHZOJOSA-N 307.437 5.253 0 40 DKAB CC[C@H](C)Oc1ccc(NCCOc2ccccc2Cl)cc1 19737518 DUYGAFZQXMWEIJ-AWEZNQCLSA-N 319.832 5.008 0 40 DKAB Fc1ccccc1COc1ccccc1CNc1ccccc1 107040712 UXLXKQXSMLSFLE-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)cc1Cl 226246982 CVKAPSRGXAHOKR-UHFFFAOYSA-N 322.795 5.556 0 40 DKAB Cc1nc(SCc2cccc3ccccc23)nc2c1CCCC2 409271638 KULFKMMZYKXHHQ-UHFFFAOYSA-N 320.461 5.109 0 40 DKAB Cc1ccc(-c2nc(NC(=O)Oc3ccccc3)sc2C)cc1 142772 PGVZVWAPHNGDCI-UHFFFAOYSA-N 324.405 5.038 0 40 DKAB O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 2232106 KXWBHIFNFBQOPA-JLHYYAGUSA-N 313.356 5.238 0 40 DKAB O=C(Oc1ccccc1Cl)c1ccccc1Oc1ccccc1 3281606 OZJAKKGWGALLDU-UHFFFAOYSA-N 324.763 5.352 0 40 DKAB CC(C)Cc1ccc([C@@H](C)C(=O)Oc2ccc(Cl)cc2)cc1 4659268 DOYBYBQAJTUZDN-CQSZACIVSA-N 316.828 5.248 0 40 DKAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 4769234 QRRJQHVSHGOFLL-MQWPULPWSA-N 318.501 5.351 0 40 DKAB biogenic,in-vitro O=C(/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1 5456107 JWHYNBYQZKILPD-BUHFOSPRSA-N 317.363 5.145 0 40 DKAB COc1ccc([C@H](Cc2ccccc2)Nc2ccccc2)cc1 5854151 VVXQKKCUSVLQJZ-NRFANRHFSA-N 303.405 5.091 0 40 DKAB c1ccc2c(c1)Cc1ccc(Nc3ncnc4sccc34)cc1-2 6923417 UWLPFZZBCOYBRW-UHFFFAOYSA-N 315.401 5.006 0 40 DKAB Clc1ccc(-c2nc3ccccc3s2)c(Br)c1 73638135 QPLXLQSIPORKPZ-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB C(=C/[C@@H]1Nc2ccccc2-c2nc3ccccc3n21)\c1ccccc1 533614 DKTLQEJOEBUBMU-IBUXMESJSA-N 323.399 5.341 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 568668 JTVQCZNDEYLTEL-NSHDSACASA-N 322.235 5.759 0 40 DKAB FC(F)(F)c1nc2ccccc2nc1Oc1cccc(Cl)c1 1382047 MICVIEOOEVCUFA-UHFFFAOYSA-N 324.689 5.094 0 40 DKAB C[C@@H](c1ccccc1)[C@H](C(=O)c1ccccc1)c1ccccc1 1664110 AYSBDAMMUKILSP-UWJYYQICSA-N 300.401 5.457 0 40 DKAB CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1 2661279 FEJAZNUANSWWTO-UHFFFAOYSA-N 320.392 5.078 0 40 DKAB CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4684257 BTAURFWABMSODR-UXANRKEVSA-N 304.474 5.286 0 40 DKAB Cc1ccc(CNC(=O)N(c2ccccc2)c2ccccc2)cc1 6426677 YGJVICOWJLSCCE-UHFFFAOYSA-N 316.404 5.043 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C(C)C)cc1)c1ccccc1 13931525 YBLRXEHUPXFHHM-SFHVURJKSA-N 312.482 5.248 0 40 DKAB CCCn1c(NCc2ccc(C(C)C)cc2)nc2ccccc21 20807547 GCCNJGNSINPUEY-UHFFFAOYSA-N 307.441 5.182 0 40 DKAB Cc1ccc(C(=O)Nc2ccc3[nH]c4ccccc4c3c2)cc1C 44781884 WOPUEELQLAXYSC-UHFFFAOYSA-N 314.388 5.190 0 40 DKAB Cc1c(-c2csc(-c3ccccc3N)n2)oc2ccccc12 71817788 LXUBKPXQYPVYRN-UHFFFAOYSA-N 306.390 5.114 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1C 225321479 WSWNNLWEGQVJBL-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1cccc(C)c1NC(=O)CCc1ccc(Cl)cc1Cl 225366636 YDERTDPMDIPJNQ-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CC(C)c1ccccc1Nc1ncnc2sc3c(c12)CCC3 3412715 DRERMUKFECESQB-UHFFFAOYSA-N 309.438 5.047 0 40 DKAB CO/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 5209407 AABMELXSSQYEQQ-UYRXBGFRSA-N 310.780 5.745 0 40 DKAB Cc1ccc(Cl)cc1Nc1ccc(F)c2c1C(=O)C[C@H]2C 12788750 NBHMVKVYTFXNDQ-SNVBAGLBSA-N 303.764 5.221 0 40 DKAB O=C(Nc1ccsc1)Nc1sc2ccccc2c1Cl 84587806 UFQZANBDRDETBM-UHFFFAOYSA-N 308.815 5.260 0 40 DKAB C[C@@H]1C[C@@H]2C=CC=C[C@H]2[C@@H]1[Si](C)(C)[C@@H]1[C@H](C)C[C@@H]2C=CC=C[C@@H]21 200308121 ODRYYHRHEZWIFE-LNBDTSSBSA-N 324.584 6.232 0 40 DKAB OCc1c(OCc2cccc3ccccc23)ccc2ccccc12 324873249 KWMPHVVBGWWQAC-UHFFFAOYSA-N 314.384 5.064 0 40 DKAB CC[C@H](C)C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C 4794201 HEEKRNSCYDQQRX-TXPKVOOTSA-N 322.452 5.011 0 40 DKAB CCCOc1ccc(CNc2ccc(Cl)cc2)cc1OCC 6942479 GUQUDNJYQGKAHU-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB CSc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 12249708 JGSCBKKBOHYEIK-UHFFFAOYSA-N 318.401 5.279 0 40 DKAB Brc1ccc2nc(C3CC3)cc(-c3ccccc3)c2c1 32616739 KKWZWFSNMBETHC-UHFFFAOYSA-N 324.221 5.542 0 40 DKAB CCCC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 108052077 INNFRXDOBKULOS-UHFFFAOYSA-N 311.812 5.326 0 40 DKAB O[C@H](c1ccc(Cl)cc1Cl)c1cccc2ccccc12 111877429 JSHJJAZLMHRIDU-KRWDZBQOSA-N 303.188 5.228 0 40 DKAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C 118925397 LQNDSPNITHMELD-PXQJOHHUSA-N 316.485 5.271 0 40 DKAB CC(C)(C)SC(=S)SCC(=O)c1cc2ccccc2o1 1579657 WVGMXLNMSGSEFY-UHFFFAOYSA-N 324.492 5.165 0 40 DKAB Clc1ccc(-c2nc(Cl)c3cc(Cl)ccc3n2)cc1 2527430 GGCLIINKGZTANY-UHFFFAOYSA-N 309.583 5.257 0 40 DKAB Cc1ccc([C@H]2CCCC(c3ccc(C)o3)(c3ccc(C)o3)C2)o1 3852000 SGXCGJUVYVGLFV-KRWDZBQOSA-N 324.420 6.035 0 40 DKAB biogenic CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC 8681664 JYYFMIOPGOFNPK-XSHSMGBESA-N 306.490 6.139 0 40 DKAB CC(C)c1ccccc1NC(=O)CCc1ccc(C(C)(C)C)cc1 10337504 AIZNEOFYLWVWPH-UHFFFAOYSA-N 323.480 5.679 0 40 DKAB Cc1ccc(NCCOc2cc(C)c(Cl)c(C)c2)cc1C 19738396 RANOEANPOKFNBX-UHFFFAOYSA-N 303.833 5.065 0 40 DKAB C[C@@H]1C[C@@H]1c1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1 93176769 CPKBCIWNGQZPGT-APPZFPTMSA-N 313.615 5.227 0 40 DKAB C[C@@H](CC(=O)c1c(F)c(F)c(F)c(F)c1F)CC(C)(C)C 575358499 BKOYADOOMOGCSM-ZETCQYMHSA-N 308.290 5.027 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 2517255 HEVUARGGTIUVQV-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB CC(C)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1 2743346 BFDXTWIINOQICM-UHFFFAOYSA-N 322.235 5.047 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3F)CC(O)=C12 4945067 JTPWFJZPOAULFM-CYBMUJFWSA-N 320.367 5.394 0 40 DKAB CCSc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 20482605 AQBIDXFOEXRABZ-UHFFFAOYSA-N 313.466 5.348 0 40 DKAB CCCC[C@H](CC)C(=O)c1c(F)cc(Br)cc1F 575362512 SAPDNYBIJXPDOH-VIFPVBQESA-N 319.189 5.126 0 40 DKAB Cc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21 551117 JFJUSNBJRHZBJD-UHFFFAOYSA-N 319.433 5.008 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 1017015 KSQOMBXMLRGYCF-HNNXBMFYSA-N 309.453 5.750 0 40 DKAB CCCCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 2061948 BOELDXGAALILCY-UHFFFAOYSA-N 319.404 5.271 0 40 DKAB CSc1ccc(CCC(=O)c2ccc(Cl)cc2F)cc1 2516679 IISYPCDULXLHMN-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC(C)[C@]1(CCN[C@H](C)c2cccs2)CCOC(C)(C)C1 5478109 UOPNJHCPFYAALQ-CRAIPNDOSA-N 309.519 5.020 0 40 DKAB CCCCCNCc1cccc(OCc2ccc(Cl)cc2)c1 7261335 NVZNDTKEWQTESM-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB Cc1ccc(-c2ccsc2C(=O)Nc2cccc(C)c2C)cc1 8060308 LXZSYYSXKGDZOC-UHFFFAOYSA-N 321.445 5.593 0 40 DKAB CCCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 8586744 AMRNWLHFNISIRZ-UHFFFAOYSA-N 310.422 5.092 0 40 DKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(C)C)c3)oc2c1 14257957 VZPUDICJENOLAA-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)cc1Cl 16241019 WSCINAKCGIOUFU-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB CCCCC1(CCCC)CSc2cc(OC)ccc2NC1=O 147966183 VSEKEMBWJORFOI-UHFFFAOYSA-N 321.486 5.106 0 40 DKAB CC(C)(C)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 224520402 ZVASCOVFHFFYRG-UHFFFAOYSA-N 311.469 5.139 0 40 DKAB CCn1c([C@@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21 1447032 JWSYRUJIGNBBKE-INIZCTEOSA-N 306.453 5.407 0 40 DKAB O=C(O)c1oc2ccccc2c1CSc1ccc(Cl)cc1 3361078 NQQYYBKMORLLBA-UHFFFAOYSA-N 318.781 5.077 0 40 DKAB Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=C\c1cccnc1 13169448 MALPZSIZYUWSSW-UNOMPAQXSA-N 320.395 5.508 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1889130301 YMYYMYRWMQZHAW-LKNXBEMVSA-N 316.529 5.726 0 40 DKAB Clc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 553060 RRLKVLIFTKPFTG-UHFFFAOYSA-N 318.807 5.405 0 40 DKAB C[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 1664113 AYSBDAMMUKILSP-DYESRHJHSA-N 300.401 5.457 0 40 DKAB Clc1ccc([C@H](CCN2CCCC2)Cc2ccccc2)cc1 2208551 CVFDUSPRRDVDAK-LJQANCHMSA-N 313.872 5.152 0 40 DKAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)c(C)c1 15963733 VITOPWUDEOWVCK-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Cc1cc(OCCNc2cccc(Cl)c2C)cc(C)c1Cl 19737799 VHTHOQQCVYGKQF-UHFFFAOYSA-N 324.251 5.410 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(C)=C\CSc1ncn[nH]1 31261636 QFXNCKFWHATRCH-VGJYFWKZSA-N 305.491 5.316 0 40 DKAB C[C@@H](C1CC1)N(Cc1ccccc1)Cc1nc2ccccc2s1 58371976 VYOGAWVEKSNVKW-HNNXBMFYSA-N 322.477 5.097 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1C 59477497 AHVSVIABLPXJOS-ACCUITESSA-N 317.388 5.215 0 40 DKAB CCCCC/C=C/C/C=C/C=C\[C@H](O)C/C=C/CCCC(=O)O 256110228 NLUNAYAEIJYXRB-WCVXIOCESA-N 320.473 5.188 0 40 DKAB in-vitro Clc1ccc(CSc2nccc(-c3cccs3)n2)cc1 1393548 OLDKHJQQEGNTNB-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCc2cccc(F)c2)cc1 1572583 JGHBXTMYWGXSHM-UHFFFAOYSA-N 314.444 6.119 0 40 DKAB CC(C)CC[C@]1(CCNCc2ccccc2)CCOC(C)(C)C1 2111027 UAIVMRDNRRREDM-NRFANRHFSA-N 317.517 5.178 0 40 DKAB biogenic Cc1cccc(CCC(=O)c2ccc(Cl)cc2Cl)c1C 2517459 GXRPNQHDTTYAOP-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1ccc(Nc2c(Cl)c(Cl)nc3ccc(C)cc23)cc1 3213622 UFZXINKBMMKUKB-UHFFFAOYSA-N 317.219 5.902 0 40 DKAB Cc1ccc2nc(/C=C/c3ccccc3Br)ccc2c1 5930909 UMWWUEQGSKDKTH-VQHVLOKHSA-N 324.221 5.476 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C/[C@H](O)CCCC(=O)O 33838793 KGIJOOYOSFUGPC-DJGSJWDXSA-N 320.473 5.188 0 40 DKAB in-vitro CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 36020411 CIBOOPKLBBFHSW-MQWPULPWSA-N 316.485 5.127 0 40 DKAB COc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1 40542353 DLKXYAGQPRTTFA-UHFFFAOYSA-N 301.345 5.170 0 40 DKAB Cc1cccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 41005183 RXDPSCONRQKPGN-UHFFFAOYSA-N 314.388 5.117 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1C 59351084 HTSMAOWCCVKYDA-GFCCVEGCSA-N 322.235 5.101 0 40 DKAB CCCCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 75333104 ZLUSMYPNJVWYSP-UHFFFAOYSA-N 323.465 5.135 0 40 DKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C[C@@]4(C)CC[C@H]32)C1 257345905 MUSSUDIZUKJZHB-IVECGHKRSA-N 316.485 5.127 0 40 DKAB Cc1cccc(NCc2ccc(OCc3ccccc3)cc2)c1 302832477 GODOEGBHBYZOMG-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1ccc(-c2cc(C)nc(SCc3ccc(F)cc3)n2)cc1 409387110 ZQBUCPBAVCFIHO-UHFFFAOYSA-N 324.424 5.192 0 40 DKAB CCCC[C@H](CC)Cc1cc(C=O)sc1Br 1776011010 PNBKVZNVWABGOG-JTQLQIEISA-N 303.265 5.082 0 40 DKAB C[C@@H](NC(=O)c1ccc(Cl)s1)c1cccc2ccccc12 15741578 SQOHEBVSTSLHGY-LLVKDONJSA-N 315.825 5.046 0 40 DKAB CC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 22521482 GBUXUBUQQKPVMQ-OAQYLSRUSA-N 315.416 5.235 0 40 DKAB CCN(c1ccc(C)cc1)c1cc(Br)ccc1F 95915619 PLTNCHVMUXDTEJ-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB CCSc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 216311470 AWAJFWOJDFCUCJ-FMIVXFBMSA-N 317.841 5.104 0 40 DKAB CCOC(=O)c1c(C)oc(-c2cc(Cl)ccc2Cl)c1C 3330701 MOYAKNFUSRLVPR-UHFFFAOYSA-N 313.180 5.047 0 40 DKAB Clc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 38259355 UIPUDGKVGCGPAS-UHFFFAOYSA-N 304.780 5.346 0 40 DKAB Fc1cc(CSc2ccc(F)c(Cl)c2)ccc1Cl 95733329 JOBLAGZOEHFRHI-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB O=C(O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCCO 261143860 NNDIXBJHNLFJJP-CIUMPWFFSA-N 320.473 5.189 0 40 DKAB in-vitro CCCOc1ccc(Cl)cc1CNc1ccc(C)cc1C 409122084 YVCJFDRROXZLCS-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB Cc1cccc(Cn2c(-c3cccs3)nc3ccccc32)c1 99128 XQCXRUNMZXRZBK-UHFFFAOYSA-N 304.418 5.122 0 40 DKAB CC[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 1006473 CRTZHROTFZCUMY-GOSISDBHSA-N 323.480 6.066 0 40 DKAB C(=C/c1ccc(-c2cccs2)s1)\c1ccc2ccccc2n1 4785664 FCGGCRLVSCCFGD-MDZDMXLPSA-N 319.454 6.195 0 40 DKAB CCCc1nc2ccccc2n1CCCCOc1ccccc1C 6752651 FSWSBCXRRUINOP-UHFFFAOYSA-N 322.452 5.156 0 40 DKAB CN(C)c1ccc([C@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@H]32)cc1 12654754 FMGWLRGHPXVIMS-XRXFAXGQSA-N 311.469 5.109 0 40 DKAB CCc1cccc(C)c1NC(=O)c1cccc2c(Cl)cccc12 14258148 OWQQJCBYNQHCJL-UHFFFAOYSA-N 323.823 5.616 0 40 DKAB CCc1ccc2nc(-c3cc(Cl)cc(Cl)c3)sc2c1 216750001 MUAXPQWXYWRQFT-UHFFFAOYSA-N 308.233 5.833 0 40 DKAB CC(C)C1CCC(OC(=O)c2ccc(Cl)cc2Cl)CC1 2755936 VBURXFCUPLMONG-UHFFFAOYSA-N 315.240 5.365 0 40 DKAB CSc1ccc2nc(Nc3cccc(Cl)c3)sc2c1 5122859 LVAVRCBABNQTQK-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB Cc1nc(SCc2ccccc2F)c2oc3ccccc3c2n1 5215518 ZFMAQZLMCZPLRP-UHFFFAOYSA-N 324.380 5.116 0 40 DKAB CSc1cc(CC(C)(C)C)c2cc(C(F)(F)F)ccc2n1 5383621 ZALLTOMJGDNWAE-UHFFFAOYSA-N 313.388 5.564 0 40 DKAB CC(C)CCOc1ccc(NCc2cccc(Cl)c2)cc1 19738204 PQFLDHFZRDKBEU-UHFFFAOYSA-N 303.833 5.377 0 40 DKAB O=C(c1cc(Cl)ccc1Cl)c1cccc2ccccc12 36961842 NZFAWJMFKBNNHS-UHFFFAOYSA-N 301.172 5.378 0 40 DKAB Clc1ccc(-c2nnc(Cl)c3ccccc23)cc1Cl 37378032 UUUQPXAJMHDHJQ-UHFFFAOYSA-N 309.583 5.257 0 40 DKAB in-vitro CCSc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 43210166 AFLVGHZZQXSVGI-UHFFFAOYSA-N 311.233 5.336 0 40 DKAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1C 147838772 BRBHKIAIVHAZHC-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB C[C@H](CC(=O)c1cc(C(F)(F)F)ccc1Cl)CC(C)(C)C 382637534 HICGPNNEITUUCH-SNVBAGLBSA-N 320.782 6.004 0 40 DKAB CCC(=O)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1 570324 XMSNPNVUYUWBIR-ZDUSSCGKSA-N 322.408 5.357 0 40 DKAB Brc1ccc(/C=C/c2nc3ccccc3s2)s1 4091663 XKLCYSGZXOIFTF-SOFGYWHQSA-N 322.252 5.291 0 40 DKAB CCc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F 13789116 RNISLOYTKJEILP-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB CC[C@@H](C)c1ccc(Oc2ccc(Br)cc2N)cc1 14631025 FZHJIPFVVHPMIM-LLVKDONJSA-N 320.230 5.337 0 40 DKAB CC[C@H](C)c1ccccc1O[C@H](C)CNc1ccc(F)cc1 19737690 MRTYZOIPESPGAQ-LSDHHAIUSA-N 301.405 5.219 0 40 DKAB O=C(CCc1ccsc1)Nc1ccccc1Oc1ccccc1 21890473 ZHODYRBCYXZVBP-UHFFFAOYSA-N 323.417 5.112 0 40 DKAB 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@]12C 118925572 MWIKZSGBRAUPDB-ACPCICAMSA-N 318.545 5.662 0 40 DKAB CC(C)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 129632 HCLKCFHIAKLDRC-UHFFFAOYSA-N 309.192 5.336 0 40 DKAB C[C@@H](C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 385384 HPPYIDUIGBJQDF-OAHLLOKOSA-N 319.379 5.235 0 40 DKAB Cc1cc(C)cc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1 969773 UGTIJQWIYSZGPZ-ZDUSSCGKSA-N 319.857 5.076 0 40 DKAB O=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 2505843 FNTHEUBOFVYPJI-UHFFFAOYSA-N 324.383 5.019 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1ccccc1-c1ccccc1 3416378 LDLCUDCVRFCZRH-UHFFFAOYSA-N 305.352 5.053 0 40 DKAB c1ccc(Sc2c(-c3ccccc3)cc3ccccn23)cc1 14164942 RRSNEIVGENHGRM-UHFFFAOYSA-N 301.414 5.758 0 40 DKAB CCCC/C=C/CCCCCCCCCCCCOC(C)=O 5819775 PPNRRQMJESAXGJ-VOTSOKGWSA-N 310.522 6.587 0 40 DKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 6343287 RWYHMLJSOYZDPP-KRWDZBQOSA-N 315.416 5.153 0 40 DKAB Cc1ccc(C)c(NC(=O)CSc2ccc3ccccc3c2)c1 15127936 INDPUSVAEWVYNL-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3cc(C)ccc3C)c2c1 41127700 ORFIFUCIBDIZJB-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2[C@@H]2O[C@H](C)CC[C@H]21 257262475 LLNCWMMUYPGWHM-JBCDFXQESA-N 316.441 5.146 0 40 DKAB C[C@@H]1C[C@H](N(C(=O)C(C)(C)C)c2ccccc2)c2ccccc2N1 1272922 WSIJSQLUABXOIM-BEFAXECRSA-N 322.452 5.011 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)Cc1cccc2ccccc12 5756032 QNYAAHYJJXSKSW-UHFFFAOYSA-N 317.432 5.453 0 40 DKAB CCCC[C@H](CC)CNC(=O)N(c1ccccc1)c1ccccc1 6264614 GAOSECHRLOARAN-SFHVURJKSA-N 324.468 5.751 0 40 DKAB CCc1ccccc1NC(=S)Nc1ccccc1C(C)(C)C 13793928 IPUBAFHISMLPAJ-UHFFFAOYSA-N 312.482 5.355 0 40 DKAB CCCCc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1 13937299 RDFWXZOTJZYVBO-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB CCCCCCOc1ccc(C(=O)O)cc1OCCCCCC 19075538 LSMYQQPJAHLJSY-UHFFFAOYSA-N 322.445 5.303 0 40 DKAB COc1ccc(NCC(=O)c2ccc(C3CCCCC3)cc2)cc1 408718581 CGRLURRJYFGFGJ-UHFFFAOYSA-N 323.436 5.038 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(C)cc3C)c(C)s2)cc1 409046301 JXJFFJUNMUQRIV-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB Fc1cccc(Cl)c1CSc1nc2ccccc2s1 120913 YBGCNGAXDNKGAL-UHFFFAOYSA-N 309.818 5.381 0 40 DKAB COc1ccc2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 143893 NQZJTYHHBIAATO-UHFFFAOYSA-N 312.800 5.257 0 40 DKAB COc1ccc([C@@H](CCN[C@@H](C)c2ccccc2)C(C)C)cc1 1836397 FSRSEQHPNWNBKP-UWJYYQICSA-N 311.469 5.176 0 40 DKAB O=C(Nc1ccccc1)Nc1nc2c(ccc3ccccc32)s1 6927562 KFRSILSQPZUVDG-UHFFFAOYSA-N 319.389 5.094 0 40 DKAB C[C@@H](NC(=O)CCCc1cccs1)c1ccc2ccccc2c1 36037501 RBAQUYQXYMLSNQ-OAHLLOKOSA-N 323.461 5.101 0 40 DKAB C[C@H]1CCc2cccc(OCc3ccc(C(F)(F)F)cc3)c2N1 205512947 OGBLFXFUSNLBNJ-LBPRGKRZSA-N 321.342 5.031 0 40 DKAB c1ccc(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)cc1 481227 ZTEYFKCVKUXXFR-LJQANCHMSA-N 321.470 6.106 0 40 DKAB Cc1cccc(C)c1C(=O)c1ccccc1Cc1ccccc1 1654302 GHSIQEVFNXQIAP-UHFFFAOYSA-N 300.401 5.125 0 40 DKAB c1ccc2c(c1)c1ccccc1n2CCCCN1CCCCC1 5521127 NPEUNQUSCHYCBJ-UHFFFAOYSA-N 306.453 5.061 0 40 DKAB Cc1nc(CSc2nc(C)c(C)n2C2CCCCC2)cs1 6657534 HPNPYITVIIPLNK-UHFFFAOYSA-N 321.515 5.062 0 40 DKAB Fc1ccc(-c2ccc(CNC3CCCCCCC3)o2)cc1 7524441 KKGVWUCOJHAGFR-UHFFFAOYSA-N 301.405 5.288 0 40 DKAB c1ccc(-c2cc(CSc3nc4ccccc4s3)on2)cc1 14114405 QAWKGOVFIBWABK-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC1(C)CCCC(C)(C)N1C(=S)Nc1ccc(Cl)cc1 16578085 FLVCXYIAILWNSJ-UHFFFAOYSA-N 310.894 5.080 0 40 DKAB CCCCC/C=C/C/C=C/C[C@H]1O[C@H]1C/C=C\CCCC(=O)O 85628920 DBWQSCSXHFNTMO-LEKFCNMCSA-N 320.473 5.428 0 40 DKAB CCCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OC 106993498 IWVKXWZITJXHEQ-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2ccccc2)cc1 107030216 PFOOEMQHTQNHQD-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1cccc(NC(=S)NC2(c3ccccc3C)CCCC2)c1 225840518 SHAMMQHGSVWGLJ-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CCOc1c(Cl)cc(CNc2ccc(CC)cc2)cc1Cl 409120430 ZLCNLHJHEXKHFM-UHFFFAOYSA-N 324.251 5.567 0 40 DKAB C[C@H](CC(=O)c1ccc(SC(F)(F)F)cc1)CC(C)(C)C 575361041 OXHCOFRXLDJFDT-LLVKDONJSA-N 318.404 5.944 0 40 DKAB Clc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 5770125 XENJXCKAWRIOBJ-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB O=C(Nc1ccc2c(c1)CCC2)c1sccc1-c1ccccc1 12207462 TUOZVRYKVBKALN-UHFFFAOYSA-N 319.429 5.156 0 40 DKAB C[C@@H](Nc1ncnc2ccsc12)c1cccc2ccccc12 14184969 LDNNYADXNBSBQK-GFCCVEGCSA-N 305.406 5.018 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC 33842161 OFIDNKMQBYGNIW-SHDWVJIKSA-N 318.501 6.305 0 40 DKAB CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(C)cc1 38755966 WFWPQRQCVDBKRK-INIZCTEOSA-N 322.235 5.183 0 40 DKAB CCCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1 66351966 MAWKTEGHHGSVMO-UHFFFAOYSA-N 316.504 7.096 0 40 DKAB C[C@H](CC(=O)c1ccc(OC(F)(F)F)cc1)CC(C)(C)C 378882715 IZLSEOQBUPENFX-LLVKDONJSA-N 302.336 5.230 0 40 DKAB Clc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1 134135 XQAXGBXDWOBUCQ-UHFFFAOYSA-N 323.808 5.074 0 40 DKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)cc1C 570208 BCHHBLFEXMKRRA-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB C(=C/c1ccccc1)\C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 3897605 VCDHRDBQAPBSAF-KXKTWFEWSA-N 324.427 5.707 0 40 DKAB CC[C@H](C)C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C 4794204 HEEKRNSCYDQQRX-BXWFABGCSA-N 322.452 5.011 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2c(Cl)cccc2Cl)c1 85651997 BNOHXYFBIAFFBY-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1c2c(nc3c1oc1ccccc13)CCCCCCCCCC2 102660391 UMILCOFEIZELIB-UHFFFAOYSA-N 321.464 6.509 0 40 DKAB CCCC[C@H](CC)CNC(=O)CCc1cccc2ccccc12 224939397 RYDSBLHKFBWXQZ-KRWDZBQOSA-N 311.469 5.105 0 40 DKAB O=C(CCC1CCCC1)c1cccc(OCc2ccccc2)c1 309945130 JUZGTVMYXUSTOO-UHFFFAOYSA-N 308.421 5.419 0 40 DKAB CC(C)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 129629 KUYPPVGCZIGLAH-UHFFFAOYSA-N 309.192 5.336 0 40 DKAB CCCCN(CCCC)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 2289896 LKTJGVWHXYHFIU-HBFSDRIKSA-N 309.538 5.120 0 40 DKAB Cc1cc(C)c2c(c1)NC(=O)C[C@H]2c1cccc(Cl)c1Cl 4912387 VTEMSRZVHNEYAY-LBPRGKRZSA-N 320.219 5.084 0 40 DKAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1Cl 8312643 LTBGUTJITYDZCP-VIFPVBQESA-N 321.858 5.040 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)c(C)c1 13788895 YYKNWKYKJXFGEV-UHFFFAOYSA-N 318.873 5.383 0 40 DKAB CC(C)C(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411235 JYTRSFSRRKAMOU-UHFFFAOYSA-N 322.408 5.213 0 40 DKAB CCCCCCNc1cc(C)nc2c(-c3ccccc3)c(C)nn12 27584825 TZNBVDOKYQVEJI-UHFFFAOYSA-N 322.456 5.005 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc([C@@H]2C[C@@H]2C)o1 32836476 SFZZQSQOGGVROZ-CFFMAPQLSA-N 309.409 5.178 0 40 DKAB Cc1ccc2oc(-c3ccc(Br)c(Cl)c3)nc2c1 57351576 KVVXLEFUJFZTQZ-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB CCCCN1CCC[C@H]1c1cccnc1Sc1ccccc1 72217667 ZXOXUEJNBXEBBG-SFHVURJKSA-N 312.482 5.170 0 40 DKAB CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C 409122555 ZLWULVOIBWGHRM-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB Clc1cccc(OCCSc2nc3ccccc3s2)c1 3671625 LVTBKGOMEUJXJM-UHFFFAOYSA-N 321.854 5.121 0 40 DKAB CCn1c2ccccc2c2cc(CNCc3ccccc3)ccc21 4188438 VLPWRBUYUUSYND-UHFFFAOYSA-N 314.432 5.104 0 40 DKAB Brc1cccc(/C=C/c2ccc3ccccc3n2)c1 4817219 QEOILMJUYYTWBJ-CSKARUKUSA-N 310.194 5.168 0 40 DKAB Cc1cc(C)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)c1 5559698 WEXLSHSYARIAIK-UHFFFAOYSA-N 322.235 5.100 0 40 DKAB CCn1c2ccccc2c2cc(CNC3CCCCCC3)ccc21 6871172 MXTMUMWMTZSHFL-UHFFFAOYSA-N 320.480 5.627 0 40 DKAB CCCSc1nnc(-c2sc3ccccc3c2Cl)o1 7779800 CWWIWZIUTMHDMP-UHFFFAOYSA-N 310.831 5.107 0 40 DKAB CC(C)CC[C@]1(CCNc2cncs2)CCO[C@@H](C(C)C)C1 9530821 DNZDRUHUVDQIBL-AEFFLSMTSA-N 324.534 5.203 0 40 DKAB O=C(Oc1ccccc1)N1c2ccccc2Sc2ccccc21 27529765 FGMRQVNHYGGLSF-UHFFFAOYSA-N 319.385 5.488 0 40 DKAB in-vivo CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1ccc(Cl)cc1 35193738 CEPVTJONKPMMAZ-APHBMKBZSA-N 309.837 5.349 0 40 DKAB Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 85224154 YPDRYEWNCATRHE-UHFFFAOYSA-N 309.412 6.324 0 40 DKAB CC(C)[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118925968 DNZQBSNBDJVQIN-QYLGYJGISA-N 316.529 5.582 0 40 DKAB Cc1ccc(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1C 218804300 BHLIOBGXNUQHQJ-QGZVFWFLSA-N 323.480 5.021 0 40 DKAB Cc1cccc2nc(-c3ccc(F)cc3)c(NC3CCCCC3)n12 319872 NVVATMKJVGILRY-UHFFFAOYSA-N 323.415 5.193 0 40 DKAB c1ccc2c(C(c3ccncc3)c3c[nH]c4ccccc34)c[nH]c2c1 4458907 DQQBRWQAKQZTQY-UHFFFAOYSA-N 323.399 5.224 0 40 DKAB CC(C)(C)c1coc2cc3oc(=O)c(-c4ccccc4)cc3cc12 5235615 KWQGJMAXCSUYOF-UHFFFAOYSA-N 318.372 5.504 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@H]1CC[C@H]2CCCC[C@@H]2C1 16428480 RKBPEQSOVNNOBO-IOASZLSFSA-N 307.821 5.247 0 40 DKAB CC(C)CCC(=O)N[C@H](c1ccccc1)c1cc2ccccc2o1 24708842 IGVIGBKZQCYQTA-OAQYLSRUSA-N 321.420 5.075 0 40 DKAB CC[C@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 44885515 LSLDXQKEDZRXIJ-YFIXDKARSA-N 321.464 5.265 0 40 DKAB Fc1ccc([C@H](Nc2nc3ccccc3o2)c2cccs2)cc1 58368535 QFLVFPANLHFYCU-KRWDZBQOSA-N 324.380 5.230 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2ccc(F)cc2)C1 95483500 NNOPIJRDOTXLTN-ZDUSSCGKSA-N 306.340 5.004 0 40 DKAB Cc1cccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1 113940526 YXAHDHDFAKNGQN-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB CC(C)c1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 216913173 HEXBNXHCYXHGSC-UHFFFAOYSA-N 305.208 5.660 0 40 DKAB COc1cc(C(=O)C[C@H](C)CC(C)(C)C)c(Cl)cc1Cl 575361405 AZIFLDHLLOFMPD-JTQLQIEISA-N 317.256 5.647 0 40 DKAB CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O 488930 IEHUSGQEJVKRGI-UHFFFAOYSA-N 304.345 5.077 0 40 DKAB biogenic Cc1cc2oc(=O)c3c(c2c2occ(C(C)(C)C)c12)CCCC3 489035 CJRMNBZFJSSABM-UHFFFAOYSA-N 310.393 5.024 0 40 DKAB biogenic C[C@H]1CC2=C[C@@]3(C)C[C@@H](C)C[C@@]4(C3)Nc3ccccc3C(=C24)C1 1024000 IIDFHBKXXCSCAY-CPTJHYFTSA-N 305.465 5.801 0 40 DKAB CC(C)(C)c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 2664635 ZLMNRGXLPNKZSN-UHFFFAOYSA-N 322.235 5.543 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)c(C)c1 13788707 ZPXRXVWGKDNGRT-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB CCc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 14258489 SRCHSNUSDMMDPQ-UHFFFAOYSA-N 313.400 5.073 0 40 DKAB Cc1ccc(-c2nc(CSc3nc4ccccc4o3)co2)cc1 25268544 LMXWLKVSCLOMIV-UHFFFAOYSA-N 322.389 5.084 0 40 DKAB Cc1ccc(COc2cccc(CNc3ccc(F)cc3)c2)cc1 106974781 WUFDZOBJQYBCEP-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CC1(C)S[C@@H](c2ccccc2)S[C@H](c2ccccc2)S1 1680267 QRLLCXRATXJUBS-HOTGVXAUSA-N 318.532 6.333 0 40 DKAB Cc1ccc(NC(=S)N[C@H](CC(C)C)c2ccccc2)cc1 8085046 MCMOCGJKMJGWND-GOSISDBHSA-N 312.482 5.069 0 40 DKAB CCc1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1 10367124 ONWKLVBGCJYQRR-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB COc1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1 12547071 MELAFTLEOLMRAV-UHFFFAOYSA-N 311.384 5.577 0 40 DKAB C[C@@H]1CCCc2c1nc1c(oc3ccccc31)c2-c1ccco1 12549561 DVHUWTVRDZANKI-GFCCVEGCSA-N 303.361 5.681 0 40 DKAB Cc1ccc(NC(=S)Nc2c(C)cccc2C)cc1Cl 13788827 PBZZYBWCPLGSKG-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB COc1c(Cl)cc(CNc2cccc(Cl)c2)cc1Cl 33643496 ICQVSCULGUCCFF-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB Fc1ccc(SCc2cccc(Cl)c2F)cc1Cl 95733304 HRRQVPZNOWWXCV-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1 4657172 HDNDTJPDOKBKHG-ZHACJKMWSA-N 304.374 5.122 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)nn2)cc1 4689173 VHEZKLJOVNSLCJ-UHFFFAOYSA-N 308.384 5.478 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2C[C@H]3CC[C@H]1[C@H]2C3 227045939 OQECFXTZPDECGI-SJVBDLOYSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro CCCC[C@H]1CC[C@H]([C@H]2CO[C@H](c3ccc(F)cc3)OC2)CC1 257198456 JPZAPURFBIUSEF-GJBWQPPRSA-N 320.448 5.484 0 40 DKAB CCc1nc2ccccc2c(C(=O)Nc2cccc(Cl)c2)c1C 238359 ZGOSPJFIXAIADU-UHFFFAOYSA-N 324.811 5.011 0 40 DKAB Clc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)cc2c1 1518041 JFKHIKFDXNDIAT-UHFFFAOYSA-N 303.792 6.155 0 40 DKAB CCN(Cc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 1588989 CACNSSXNHFDCEM-UHFFFAOYSA-N 323.223 5.047 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C\[C@@H]1CCCC(=O)O1 8625211 QZMAEYDIHWEEAF-XPAQKHTDSA-N 302.458 5.667 0 40 DKAB CC1CCC2(CC1)N=C1CC[C@@H](C)C[C@H]1C1(CCC(C)CC1)N2 19319287 SNCVDKMWIGLGTO-QFPWDHHXSA-N 316.533 5.322 0 40 DKAB C[C@H](CNc1ccc(Cl)cc1)Oc1ccc(C(C)(C)C)cc1 19738367 RXORGURDTMUWKK-CQSZACIVSA-N 317.860 5.517 0 40 DKAB C[C@H](CC(=O)c1ccc(Br)s1)CC(C)(C)C 71126394 QCJIAWZKCWYCDW-SECBINFHSA-N 303.265 5.156 0 40 DKAB CCCCC/C=C/C[C@H](O)/C=C/C=C\C/C=C/CCCC(=O)O 256080594 ZNHVWPKMFKADKW-LBLCXRALSA-N 320.473 5.188 0 40 DKAB in-vitro Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2 266500 ORHCZRXGLKBGRU-UHFFFAOYSA-N 302.464 5.188 0 40 DKAB Nc1c(Cl)cc2oc(-c3cccc(Cl)c3)nc2c1Cl 570173 DVDKZYHSKQTZJF-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB CC(C)(C)CC(C)(C)NCc1ccc(-c2cccc(Cl)c2)o1 6857410 XUWCSFOGCRIIIS-UHFFFAOYSA-N 319.876 5.904 0 40 DKAB Fc1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1Cl 7539877 MNZNKFRJWBFCDQ-UHFFFAOYSA-N 321.823 5.552 0 40 DKAB CCc1ccc(O[C@H](C)CNc2cccc(C(F)(F)F)c2)cc1 19737622 BFKQZQQMCBHYGV-CYBMUJFWSA-N 323.358 5.147 0 40 DKAB CC(C)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 40995060 LQWRRBKFTKMQES-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3Cl)oc2c1 45919881 ISKOIPKRWXNHFW-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB CN(C(=O)c1sccc1C1CC1)c1ccc(C(C)(C)C)cc1 84284437 BTNVYCVLCMNOQO-UHFFFAOYSA-N 313.466 5.200 0 40 DKAB CCCC[C@H](CC)C(=O)c1cc(Cl)cc(Cl)c1Cl 575361598 VNTNBSRGVXAWCN-VIFPVBQESA-N 307.648 6.046 0 40 DKAB Clc1cccc2sc(Nc3nc4ccccc4s3)nc12 382818 HOCMSQBAIMXRPH-UHFFFAOYSA-N 317.826 5.303 0 40 DKAB biogenic Oc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 2270946 UUZKUFVAKHXHHC-VXPUYCOJSA-N 306.792 5.548 0 40 DKAB CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O 2507919 PHCYXPLSQNMCRY-MRXNPFEDSA-N 320.473 5.304 0 40 DKAB S=C(Nc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 3238242 QYEYWBMZRCNLOE-UHFFFAOYSA-N 318.401 5.395 0 40 DKAB O=[P@@]1(Cc2ccccc2)C(c2ccccc2)=C(O)[C@H]2CCC[C@H]21 5340483 XKIFXNUSVOUXOU-YZZKKUAISA-N 324.360 5.659 0 40 DKAB OC1=Nc2ccsc2[C@@H](c2cccc3ccccc23)SC1 71280683 HDEMWJYHBBJZCS-MRXNPFEDSA-N 311.431 5.326 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3Cl)sc2c1 73635589 QPAJHFYBSLUCGZ-UHFFFAOYSA-N 308.233 5.887 0 40 DKAB CC[C@@H](NC(=S)Nc1cc(C)ccc1C)c1ccccc1C 225755810 JLVQAWHEXBYDGV-QGZVFWFLSA-N 312.482 5.050 0 40 DKAB COc1cccc(NC(=O)Nc2ccccc2-c2ccccc2)c1 225760982 FEWKMQMHUATSDK-UHFFFAOYSA-N 318.376 5.006 0 40 DKAB Cc1cc2nc3scc(-c4ccc(Cl)cc4)n3c2cc1C 34995 TYSVBQQAMKKCQC-UHFFFAOYSA-N 312.825 5.486 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 2512675 MKWQIZQAENFQHU-QGZVFWFLSA-N 321.464 5.651 0 40 DKAB c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)cc1 2708182 RRLTZKGHMWJPRO-UHFFFAOYSA-N 317.413 5.542 0 40 DKAB CCOc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1 3131941 GXODHJMTFMGLNE-UHFFFAOYSA-N 323.436 5.385 0 40 DKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](O)[C@@H]2C(c1ccccc1)c1ccccc1 3845892 AVDVYMLVSQDTMG-VXPBHUBDSA-N 320.476 5.252 0 40 DKAB O=C(Oc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl 4679034 TXGIYEOOQNPQJL-UHFFFAOYSA-N 317.171 5.366 0 40 DKAB CSc1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1 16212236 XQRBSSIRCRFNIK-UHFFFAOYSA-N 316.495 5.341 0 40 DKAB C(=C\C(=C/c1ccccc1)c1ccccc1)\C=C\c1ccccc1 104145826 REAILDGKZFCNSE-XTNWXLLYSA-N 308.424 6.497 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3cccc(C)c3)c(C)c2)cc1 1840012 AACDNMVFJJJSEW-UHFFFAOYSA-N 316.400 5.498 0 40 DKAB Cc1ccc(OCCCn2c(C)nc3cc(C)c(C)cc32)cc1C 7542449 BYPAVTQTUVIFCN-UHFFFAOYSA-N 322.452 5.048 0 40 DKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccc(Cl)cc1)C2 35193785 SGWSIGFLUHZPJZ-FABXCBLPSA-N 307.821 5.103 0 40 DKAB C[C@@]1([C@H]2CC[C@]3(C)[C@H](C2)C3(Cl)Cl)CC1(Cl)Cl 49586613 XGSTZJHXRIKMCD-QEYWKRMJSA-N 302.072 5.180 0 40 DKAB biogenic CCCCCCC1(C#N)CCC(C2CCC(CCC)CC2)CC1 59532869 SPSLZWLFMVQUSF-UHFFFAOYSA-N 317.561 7.263 0 40 DKAB CC(C)N1CCCC[C@@H]1c1cccnc1SC1CCCCC1 72217321 FJLVPUGGEGNFRP-GOSISDBHSA-N 318.530 5.442 0 40 DKAB Cc1ccc(CCC(=O)c2c(Cl)cccc2Cl)c(C)c1 85651995 QDTAMZOEAQUDLP-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Fc1ccc(CSc2ccc(Cl)c(F)c2)c(Cl)c1 95733442 BOVABKBUPIUGHB-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927838 ZUNXDIXNYBODNR-URNIPBEBSA-N 302.502 5.336 0 40 DKAB Cc1ccc(O)c(-c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)c1 265126 STMUIJGLZSOCQJ-UHFFFAOYSA-N 306.409 5.055 0 40 DKAB Clc1ccc(-c2cn3c(n2)sc2ccccc23)c(Cl)c1 480327 HEQLGZFLSHFTNW-UHFFFAOYSA-N 319.216 5.523 0 40 DKAB CCCn1c(COc2ccc3ccccc3c2)nc2ccccc21 572358 KKWJEIRNYYFNHP-UHFFFAOYSA-N 316.404 5.179 0 40 DKAB CCCCC/C(=C/c1ccccc1)C1OCC(CC)(CC)CO1 1677858 NMKGULKWAMFIGO-CYVLTUHYSA-N 316.485 5.830 0 40 DKAB O=P(Cc1ccccc1)(Oc1ccccc1)Oc1ccccc1 1737519 KTKSQHLURDTACB-UHFFFAOYSA-N 324.316 5.538 0 40 DKAB Cc1cc(C)c([C@H](O)[C@H](C)Sc2ccc(Cl)cc2)cc1C 6561486 UOONKWQQNFVHCU-KBXCAEBGSA-N 320.885 5.479 0 40 DKAB CCOc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 10294055 PUXWSKYUPPQENV-SDNWHVSQSA-N 323.436 5.035 0 40 DKAB CCOc1ccc2oc(C)c(C(=O)Nc3c(C)cccc3C)c2c1 11866473 WGBAVDGBCPUGHV-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB biogenic Cc1cc(Oc2ccc(C(F)(F)F)cc2N)ccc1Cl 14629509 AHEYNOXXBDIERI-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB CCN(CC)c1ccc(Nc2cc(C)c3ccccc3n2)cc1 57270736 DIJCWVDSBKURIZ-UHFFFAOYSA-N 305.425 5.133 0 40 DKAB CCc1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 113941061 XIHPLPUBWFQQDF-UHFFFAOYSA-N 315.372 5.401 0 40 DKAB Clc1ccc(CSc2ccc(Br)cc2)cc1 196347353 NMHXGAOFGAWFML-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB Clc1ccc(Cc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 216913786 OJNWCCFQVNOGPZ-UHFFFAOYSA-N 311.599 5.114 0 40 DKAB Cc1nc(-c2ccccc2)n(-c2c(C(C)C)cccc2C(C)C)n1 1772715310 UDFJZDKTSBIPLX-UHFFFAOYSA-N 319.452 5.490 0 40 DKAB Cc1oc2c(c(C)cc3oc(=O)cc(C)c32)c1-c1ccccc1 489163 MMTMYZUILICYOK-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic CCc1ccc(Cl)c(CC)c1NC(=O)c1cccc(C)c1C 6236071 WDRYQCWINPIOKR-UHFFFAOYSA-N 315.844 5.334 0 40 DKAB CN[C@@H](C)c1ccc(Sc2ccc(C(C)C)cc2)c(F)c1 34666628 QKDJHEBYGIBDDN-ZDUSSCGKSA-N 303.446 5.381 0 40 DKAB in-vitro Cc1ccc2cc(/C=C/C(=O)Nc3ccc(C(C)C)cc3)oc2c1 67339730 UMRODOOPOYLYFH-ZHACJKMWSA-N 319.404 5.517 0 40 DKAB O=Cc1ccc2nc(-c3ccc(Cl)cc3Cl)sc2c1 73635357 KNWGGHHXRILPCF-UHFFFAOYSA-N 308.189 5.083 0 40 DKAB Cc1ccccc1NCc1cccc(OCc2ccc(F)cc2)c1 409111122 AZKCZGPYPHTGIS-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1ccn2c(NC3CCCCC3)c(-c3ccccc3)nc2c1 319917 OCJJVYSPBBVMOB-UHFFFAOYSA-N 305.425 5.054 0 40 DKAB CC(C)c1ccc(Cn2c(-c3ccco3)nc3ccccc32)cc1 572364 NJIJEQOTIJCKFJ-UHFFFAOYSA-N 316.404 5.468 0 40 DKAB CC(C)[C@H]1CC[C@@](C)(C(=O)Oc2ccccc2-c2ccccc2)C1 1596198 KFZCMJSZXQYMFT-PGRDOPGGSA-N 322.448 5.721 0 40 DKAB CCCOc1ccc(CNc2ccccc2Cl)cc1OCC 6942488 VNHBVVMRNXNPSE-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB Cc1cccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c1 20439688 SSMDMVRHSWCOQO-UHFFFAOYSA-N 316.379 5.199 0 40 DKAB CC(C)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 96651922 QRNMVSGBQCEONI-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB CCCC(=O)c1cn(CCOc2ccccc2C)c2ccccc12 107884379 GYHMZHZYBVMLAH-UHFFFAOYSA-N 321.420 5.012 0 40 DKAB Nc1c(Cl)cc(-c2nc3cc(Cl)ccc3o2)cc1Cl 569849 WNZIBJORKFWJHG-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB C[C@@H]1C=C[C@@H](C)c2c(-c3ccccc3)oc(-c3ccccc3)c21 1727354 NOPRCCNEWZCJGU-HZPDHXFCSA-N 300.401 6.390 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 10334550 WFGBIZQJJAZCFX-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB C(=C/c1nc2ccccc2s1)\c1csc(-c2ccccc2)n1 12747337 HODJKQXXCZXNNJ-ZHACJKMWSA-N 320.442 5.590 0 40 DKAB Cc1ncc(NC(=O)Nc2ccc(C(C)C)cc2)c(C)c1Cl 72264667 RWAMOCKSJPIVAK-UHFFFAOYSA-N 317.820 5.119 0 40 DKAB Cc1cc2[nH]c(-c3ccc(Cl)cc3Cl)nc2cc1Cl 73639894 NWOBWUMZHGGOKR-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CCCCc1ccc2nccc(Nc3ccc(C(=O)O)cc3)c2c1 78401543 VEWRYYHVPXRPDR-UHFFFAOYSA-N 320.392 5.019 0 40 DKAB CSc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916031 CKLUTAXDPQNNPB-UHFFFAOYSA-N 304.414 5.307 0 40 DKAB Cc1ccccc1-n1cc(-c2ccc(Cl)cc2)[nH]c1=S 992507 YCFSWCGYVOBZFN-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB O=C(N[C@@H]1CCCC[C@H]1C1CCCCC1)c1ccc(Cl)cc1 1599581 FMLXUOFMGWLFAI-ZWKOTPCHSA-N 319.876 5.209 0 40 DKAB Cc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1 4141461 IHTBZIKAVZNLSF-UHFFFAOYSA-N 321.858 5.280 0 40 DKAB CC[C@@](C/C=C\c1ccccc1)(c1ccccc1)N(C)CC1CC1 5923793 VCZSWYIFCKGTJI-JGDYFIEFSA-N 319.492 5.737 0 40 DKAB C[C@@H](c1ccccc1)c1cc([C@H](C)c2ccccc2)ccc1O 6037192 RCFAHSGZAAFQJH-SJORKVTESA-N 302.417 5.696 0 40 DKAB biogenic Cc1ccc(Sc2cc(C)c3cccc(C(C)C)c3n2)cc1 7699072 KVHJKWMUCYGMTE-UHFFFAOYSA-N 307.462 6.126 0 40 DKAB c1ccc(-c2ccc(CNC3C4CC5CC(C4)CC3C5)cc2)cc1 16493118 WRZUWJJCRHMGDO-UHFFFAOYSA-N 317.476 5.268 0 40 DKAB CC(C)CN1CCC[C@H]1c1cccnc1Sc1ccccc1 72217665 YAHPKGAABHRABE-SFHVURJKSA-N 312.482 5.026 0 40 DKAB Cc1ccc(-c2nc3ccccc3n2-c2ccc(C)c(C)c2)cc1 73740020 ZZVBMBQCKVXHAJ-UHFFFAOYSA-N 312.416 5.618 0 40 DKAB C[C@@H](CC(=O)c1sccc1Br)CC(C)(C)C 87630249 CXXCAZYMJMKWDO-VIFPVBQESA-N 303.265 5.156 0 40 DKAB O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCC1 575360466 DTAGDWHVJVANNM-UHFFFAOYSA-N 310.237 5.097 0 40 DKAB CCCCCCC(=O)C[C@H](SCC)c1ccccc1Cl 1570338 JSVAEMAUWAYRBY-KRWDZBQOSA-N 312.906 6.064 0 40 DKAB CCCCC(CCCC)CCCOC(=O)Cc1ccccc1 4410532 ITYLRXZMXHVAGG-UHFFFAOYSA-N 304.474 5.549 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 5793050 WCAPKGGLNRHZII-SECBINFHSA-N 322.663 5.802 0 40 DKAB CC(C)c1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1 6049034 DSYYSGNOVUMGKA-LFYBBSHMSA-N 323.436 6.243 0 40 DKAB CC[C@H](NC(=S)Nc1ccccc1Cl)c1ccc(C)cc1 13931671 BHXTYPXZJAGMNN-HNNXBMFYSA-N 318.873 5.086 0 40 DKAB Cc1cc(C)cc(CSCC(=O)c2c(C)[nH]c3ccccc23)c1 58016199 ALHISYNQBVICSJ-UHFFFAOYSA-N 323.461 5.209 0 40 DKAB Cc1ccc(C2C[C@H]3CC[C@H](C2)N3Cc2ccccc2F)cc1 100476094 LVUNXLQSNWTIHG-WOJBJXKFSA-N 309.428 5.045 0 40 DKAB Cc1ccc2nc(-c3cccs3)c(NC3CCCCC3)n2c1 320059 QSSVWQQDXAKFFX-UHFFFAOYSA-N 311.454 5.116 0 40 DKAB CCN(CC)c1ccc(CCc2ccc(N(CC)CC)cc2)cc1 1665869 PTGCUFMAKCHQNB-UHFFFAOYSA-N 324.512 5.164 0 40 DKAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(F)cc1Cl 2517767 TWJHTAVUYQPDSZ-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1 12136958 JQSZBXMTGMWVRJ-UHFFFAOYSA-N 323.395 5.759 0 40 DKAB CCN(C(=O)c1oc2cc(C)cc(C)c2c1C)c1ccccc1 27994652 IWYUOSFFNSWCAS-UHFFFAOYSA-N 307.393 5.025 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1SC(C)(C)C 72217445 SGELBNWRVCPTMU-MRXNPFEDSA-N 306.519 5.299 0 40 DKAB Clc1c(Br)cccc1SCc1ccccc1 97758547 DLDCTARMJSNVAG-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB Cc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o1 113940445 FOQZEMBCKFZCPR-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB c1ccc(-c2ncc(CSc3nc4ccccc4s3)o2)cc1 48965 MILCDKUISPTBIT-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccccc1 114416 FJYAHENWPIQUGK-UHFFFAOYSA-N 311.768 5.161 0 40 DKAB O=C(Sc1ccccc1)N(c1ccccc1)c1ccccc1 1737623 UFYNNEYPWQBTRR-UHFFFAOYSA-N 305.402 5.737 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 2517513 MHVMODRODNSFCE-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)c1c(Cl)cccc1Cl 5567386 XWLCJXHMEAIGFH-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB C[C@@H](NCc1cccc(OCc2ccccc2)c1)c1ccccc1 8535341 VRULJYKRFIMGLC-GOSISDBHSA-N 317.432 5.116 0 40 DKAB c1ccc(-c2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)cc1 16493201 UJAPLDARLARFIV-UHFFFAOYSA-N 321.379 6.315 0 40 DKAB Fc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 39369641 CNQKIHJHHNQEDM-UHFFFAOYSA-N 314.363 5.550 0 40 DKAB CCCCN1CCCC[C@H]1c1cccnc1NC1CCCCC1 72214043 YPTCRAUSHHJBFH-IBGZPJMESA-N 315.505 5.153 0 40 DKAB CC(C)(C)CC(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358296 QKVWKUKFHXPEMK-UHFFFAOYSA-N 318.363 5.163 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(N(CC)CC)cc2)cc1 2748978 IVPMUWCHIRJHCH-UHFFFAOYSA-N 324.468 5.128 0 40 DKAB Cc1ccc(Oc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1C 3300380 TZUGIKJPBJZOPB-NSHDSACASA-N 324.449 5.225 0 40 DKAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(Cl)c1 4159554 IVCHCKAWPRQZII-UHFFFAOYSA-N 308.208 5.117 0 40 DKAB C/C=C/CC1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 8385031 NKMYVTXZAXNYTE-NSCUHMNNSA-N 322.451 6.515 0 40 DKAB CC[C@H](C)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 14630258 LSYRMRDRPKCKSC-NSHDSACASA-N 309.331 5.593 0 40 DKAB Cc1ccc(C(C)C)c(Oc2ccc(Br)cc2N)c1 14631003 JJETXONEKOVFFU-UHFFFAOYSA-N 320.230 5.255 0 40 DKAB Cc1cccc2cc(C(=O)Nc3cccc(Cl)c3Cl)oc12 41306681 CNHYBSLISUGHFQ-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB O=C(O)c1cc(-c2cc(Cl)cc(Cl)c2)ccc1Cl 65354350 OLZDQGZAANSXTG-UHFFFAOYSA-N 301.556 5.012 0 40 DKAB Clc1ccc2[nH]c(-c3cccs3)c(-c3ccccc3)c2c1 1389166 JJNZONDVGPDCKG-UHFFFAOYSA-N 309.821 6.217 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 2517254 JSEGWVZVYNFZAS-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2ccccc2C(F)(F)F)c1 2517711 LMGWMILPJJEUML-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB C1=C(c2ccccc2)N(c2ccccc2)N=C(c2ccccc2)C1 5103237 NOBGGSWAJPUJDB-UHFFFAOYSA-N 310.400 5.342 0 40 DKAB Cc1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1 5815234 WQJQLTFEAQHNLK-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB Cc1cc(Nc2cccc(C(F)(F)F)c2)c2cccc(C)c2n1 6268333 KGBJWZLDSHIBCZ-UHFFFAOYSA-N 316.326 5.614 0 40 DKAB CC(C)(C)c1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1 12856040 PZVUZUUMFKKZAV-MLPAPPSSSA-N 313.828 5.289 0 40 DKAB CC[C@@H](C)Oc1ccc(NCCc2cccc3ccccc23)cc1 19737519 JIUFUTXZTFFQEU-QGZVFWFLSA-N 319.448 5.672 0 40 DKAB c1ccc(-c2cc3c(c(-c4ccccn4)n2)CCCCCC3)cc1 26897339 MQZOGXYVLVYWTI-UHFFFAOYSA-N 314.432 5.470 0 40 DKAB Cc1ccc(Cl)cc1Nc1nc2ccc(Cl)cc2s1 89065164 IUCJSJDUODYKHU-UHFFFAOYSA-N 309.221 5.655 0 40 DKAB CCCCCn1cc([C@@](C)(O)C2CCCCC2)c2ccccc21 96509970 XVISIOIXUCEMEH-NRFANRHFSA-N 313.485 5.619 0 40 DKAB CCCOc1ccc(CNc2cc(C)ccc2C)cc1OCC 409109394 CUOOEWZMHVEOOF-UHFFFAOYSA-N 313.441 5.103 0 40 DKAB COc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 2311851 CRZZNHLZXLMEPA-QZQOTICOSA-N 320.819 5.851 0 40 DKAB in-vitro CCc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 10433849 CULYNVOCGQPCFY-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CCCCN1CCC[C@@H]1c1cccnc1Sc1ccccc1 72217666 ZXOXUEJNBXEBBG-GOSISDBHSA-N 312.482 5.170 0 40 DKAB O=C(c1ccc(Cl)c(F)c1)c1ccc(Cl)cc1Cl 95916264 BZSYNSLKZZSSBH-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCCCC/C=C/C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O 150373564 GCZRCCHPLVMMJE-WZTLJXEQSA-N 320.473 5.188 0 40 DKAB Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c1 224580215 YKIUVVOXIRBNKT-INIZCTEOSA-N 309.453 5.092 0 40 DKAB Clc1ccc2nc3c(nc2c1)Oc1cc2ccccc2cc1O3 480055 QHAGNAXCPDYHFZ-UHFFFAOYSA-N 320.735 5.334 0 40 DKAB Cc1cc(Nc2ccc(Br)cc2)c2ccccc2n1 971300 YORZTPLEPRWLQQ-UHFFFAOYSA-N 313.198 5.049 0 40 DKAB Cc1ccc([C@@]2(c3ccccc3)CC(=O)CC(C)(C)S2)cc1 2306606 HPGSFYGDJMTWDF-FQEVSTJZSA-N 310.462 5.113 0 40 DKAB CCCC1CCC(C2CCC(c3noc(CC)n3)CC2)CC1 3208385 AOMQEOBZYYKLKC-UHFFFAOYSA-N 304.478 5.512 0 40 DKAB O=C(O)/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 4482457 KUFJROMPJGMKQX-XSFVSMFZSA-N 318.347 5.118 0 40 DKAB CCCCn1c(COc2cc(C)ccc2C)nc2ccccc21 6753152 IQDCTWKZGCKVTF-UHFFFAOYSA-N 308.425 5.032 0 40 DKAB Clc1ccc(Cn2ccc3cc(Br)ccc32)cc1 6970566 AMUWVPOQZGHOGC-UHFFFAOYSA-N 320.617 5.106 0 40 DKAB Cc1ccc(CSc2cc(-c3ccccc3)nc(C)n2)cc1 12016898 UPBZCIHUZUUUFJ-UHFFFAOYSA-N 306.434 5.053 0 40 DKAB CCCCCCc1ccc(NC(=O)c2cccc(Cl)c2)cc1 16638432 XQEQRXJNYRRCKA-UHFFFAOYSA-N 315.844 5.715 0 40 DKAB Cc1nc(-c2cccc(NC3CCCCCCC3)c2)cs1 37047189 DCSYDSAXQOEFPE-UHFFFAOYSA-N 300.471 5.643 0 40 DKAB CC(C)N1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217241 JSNRKVJDOIXNQE-KRWDZBQOSA-N 304.503 5.052 0 40 DKAB O=C1/C(=C/c2ccccc2F)c2ccccc2N1c1ccccc1 574950 KBTHYSNCEHCARQ-NBVRZTHBSA-N 315.347 5.045 0 40 DKAB Cc1ccc2[nH]c3c(c2c1)CCc1ccc(-c2ccccc2)nc1-3 1104298 DXLGCIKXPAXYRZ-UHFFFAOYSA-N 310.400 5.304 0 40 DKAB CCn1c([C@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21 1447033 JWSYRUJIGNBBKE-MRXNPFEDSA-N 306.453 5.407 0 40 DKAB Cc1cccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1C 3328561 GGYWMUKDUZZFPD-GOSISDBHSA-N 315.844 5.335 0 40 DKAB CC(C)=C1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4404484 KGMSWPSAVZAMKR-HNBVOPMISA-N 302.458 5.350 0 40 DKAB Cc1ccc(F)c(NC(=S)Nc2ccc(C(C)C)cc2)c1 6965465 VPABYZTZEREODR-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB Cc1c(-c2cccs2)nc2ccccc2c1-c1ccccc1 7847037 YTEAFUOBPWWJMU-UHFFFAOYSA-N 301.414 5.939 0 40 DKAB Cc1cccc(O[C@H](C)CNc2ccc(Cl)c(Cl)c2)c1 19737733 BJALYIMBLKBLOR-GFCCVEGCSA-N 310.224 5.181 0 40 DKAB Cc1ccc(C)c(-c2nc3ccc(Br)cc3s2)c1 73638537 PYFVEYYJYSOHNJ-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1C 225820710 PFVLYVSZCVKGMB-INIZCTEOSA-N 309.453 5.092 0 40 DKAB COc1ccc(Nc2nc(-c3ccc(C)cc3C)c(C)s2)cc1 274508 YFONNJUEXIWFLU-UHFFFAOYSA-N 324.449 5.488 0 40 DKAB CCCC[C@H](CC)CC[C@@H](CC(C)C)OC(=O)c1ccccc1 1562401 KXPJSCYFAWWFCT-ICSRJNTNSA-N 318.501 6.255 0 40 DKAB Cc1cc(Cl)ccc1OCCCCCCN1CCC(C)CC1 3247081 WUDBNOJIVQYDIQ-UHFFFAOYSA-N 323.908 5.320 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2cccc(Cl)c2)cc1C 13930826 TXLMNQJCMOKTAG-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB O=C(CCc1cccc2ccccc12)Nc1ccccc1Cl 222657775 MZYJVJFHEZDLIJ-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 223393605 VFRANSOGNZVMSE-QGZVFWFLSA-N 323.480 5.400 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)OC 256874846 OFIDNKMQBYGNIW-XQZPKBTBSA-N 318.501 6.305 0 40 DKAB CC[C@@H](C(=O)c1ccc(Br)cc1C)c1ccccc1 575362209 NTOKOUJHDGDAFF-OAHLLOKOSA-N 317.226 5.134 0 40 DKAB Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1C 1006396 IJWWDQHXYIOUEW-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB FC(F)(F)c1cnc(SCc2ccccc2)c(Cl)c1 3229993 OUMGRUUTGGEKIW-UHFFFAOYSA-N 303.736 5.046 0 40 DKAB S=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 3900323 WTFAKQKABURDBN-UHFFFAOYSA-N 318.466 5.401 0 40 DKAB Fc1ccc(-c2csc(/C=C/c3c(F)cccc3F)n2)cc1 5506059 IRVPDRGXHHJRMP-CMDGGOBGSA-N 317.335 5.398 0 40 DKAB O=C(Nc1ccccc1Cl)c1cc2c(ccc3ccccc32)o1 9615192 ZMQWJKUKNOLEKO-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1C 13930825 SMTCVFNUZMBKHW-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB O=C(CSCc1ccc(Cl)cc1)c1ccc(Cl)cc1 16401856 YQXMCKXIHPTCIJ-UHFFFAOYSA-N 311.233 5.110 0 40 DKAB Cc1cccc(C)c1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 1006436 UPEOCBHDEHNSAQ-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB C=CO[C@H](C)n1c2ccc(Cl)cc2c2cc(Cl)ccc21 2449578 NUYMQBDXCKZZAX-SNVBAGLBSA-N 306.192 5.780 0 40 DKAB Cc1ccc(CCC(=O)c2cc(Cl)ccc2Cl)c(C)c1 2517512 WDGLJZFMTGPJMN-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1ccc(-c2nc(Sc3ccc(Cl)cc3)cs2)cc1 3199773 ISZFFIPZCAEJCQ-UHFFFAOYSA-N 317.866 5.923 0 40 DKAB CCc1cc(=O)oc2cc(C)c3c(-c4ccc(C)cc4)coc3c12 5235547 VEFZHIUJOCRHMJ-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 10111720 PXEIQZDXYAMSHI-CYBMUJFWSA-N 315.844 5.129 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1 13747957 GTFBGAOADNGYOQ-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1cccc(Cl)c1 35193751 JGIQJLMHIJMRMD-DAXOMENPSA-N 309.837 5.349 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1c(F)cccc1Cl 36961761 AMRCWXGTDFHTFK-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C(c1ccccc1)c1ccccc1 100365976 KRVVIJQGWHRMOM-QMHWCDLVSA-N 318.460 5.460 0 40 DKAB Cc1ccccc1Nc1cccc(Nc2ccccc2C)c1C 1857795203 UCHCBUSHBBJQLW-UHFFFAOYSA-N 302.421 6.099 0 40 DKAB Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccc(Cl)cc1 1665705 JJPBCYNTVSBCFF-UHFFFAOYSA-N 318.804 5.121 0 40 DKAB CC1CCN([C@@H](Cc2ccccc2Cl)c2ccccc2)CC1 1667648 DAXPKKPCMVPIPV-FQEVSTJZSA-N 313.872 5.356 0 40 DKAB O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 8064207 WAILUTNJKVCAJA-UHFFFAOYSA-N 322.339 5.262 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccccc2)CCC1 25318445 COXWPFYDFULLIG-UHFFFAOYSA-N 320.219 5.054 0 40 DKAB CC(C)(C)c1ccc(C[S@@](=O)Cc2ccc(Cl)cc2)cc1 58217779 JVNZNVXRDCTPER-NRFANRHFSA-N 320.885 5.086 0 40 DKAB Clc1cccc(Nc2nc(-c3ccccc3Cl)cs2)c1 67321751 REXCHZFILCSYGT-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB CC(C)c1ccc(NC(=S)N(C)c2ccccc2Cl)cc1 72332237 JFTPRSCKPMLYLC-UHFFFAOYSA-N 318.873 5.297 0 40 DKAB Fc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1 99201 VNPLFUKISOPQID-UHFFFAOYSA-N 320.342 5.030 0 40 DKAB CCCOc1ccc(Cn2c(CC(C)C)nc3ccccc32)cc1 3623761 QBNNVZSJQJLXOB-UHFFFAOYSA-N 322.452 5.072 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@H](c2cccs2)C1 8570234 RSNSDGLGMPBHQP-HNNXBMFYSA-N 307.422 5.006 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(C(C)C)cc2)cc1 13816120 NVPAPQNVMCYVMS-OAHLLOKOSA-N 312.482 5.166 0 40 DKAB CC(C)(C)c1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 14630405 AAGSGEOPRJNESP-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB O=C(Nc1c(F)cccc1F)N(c1ccccc1)c1ccccc1 19075209 COOWUICJWWMKFP-UHFFFAOYSA-N 324.330 5.335 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cccc3c2CCCC3)c1 71760676 OAOYVRYNPLSXMW-UHFFFAOYSA-N 324.493 5.498 0 40 DKAB Cc1cc2nc(-c3ccc(Br)cc3F)oc2cc1C 73638229 UJZIPFZVEVFGAQ-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB COc1ccccc1-c1cc2c(n1Cc1ccccc1)CCCC2 95951538 RVTSHVQXWUJFHE-UHFFFAOYSA-N 317.432 5.091 0 40 DKAB Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1C 106951762 PXFFXLKRNUAKAA-UHFFFAOYSA-N 311.812 5.829 0 40 DKAB Brc1ccc(CNc2ccc3ccccc3c2)cc1 315241 AEBZEQWEVIJPNI-UHFFFAOYSA-N 312.210 5.214 0 40 DKAB O=C(O)[C@H](c1ccccc1)[C@H]1CCCC[C@@H]1C1CCCCC1 5707462 NBIUKSZVUJVMSR-CEXWTWQISA-N 300.442 5.242 0 40 DKAB CC(C)CC[C@@]1(CCNc2cncs2)CCO[C@@H](C(C)C)C1 9530823 DNZDRUHUVDQIBL-SJLPKXTDSA-N 324.534 5.203 0 40 DKAB CCc1cccc(C)c1NC(=S)Nc1ccc(C(C)C)cc1 13788956 BGPWHZIZWMYZKQ-UHFFFAOYSA-N 312.482 5.490 0 40 DKAB Cc1ccc(C)c2c1C1(C)c3ccccc3C2(C)c2ccccc21 68568344 DYFRRSQQUPBIIX-UHFFFAOYSA-N 310.440 5.639 0 40 DKAB C[C@@H]1[C@H](C)[C@@H]([Si](C)(C)[C@@H]2[C@H](C)[C@@H](C)[C@@H](C)[C@H]2C)[C@H](C)[C@@H]1C 299888667 SRXWULQRZFUOJF-NCYKKJMUSA-N 308.626 6.551 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3cccs3)C2=C(O)C1 1253534 MCDBUIVEIPRNIN-SFHVURJKSA-N 324.449 5.620 0 40 DKAB Clc1ccc(CSc2ncc(-c3ccccc3)cn2)cc1 1397679 BWIJEZQNDPADPS-UHFFFAOYSA-N 312.825 5.089 0 40 DKAB O=C(N[C@H]1CCCC[C@H]1C1CCCCC1)c1ccc(Cl)cc1 1599580 FMLXUOFMGWLFAI-ROUUACIJSA-N 319.876 5.209 0 40 DKAB C[C@@]12CC3CC(NCc4cccc(Cl)c4)(C1)C[C@](C)(C3)C2 8534538 AGIJFUPEJHQBDF-AFGAAMFOSA-N 303.877 5.179 0 40 DKAB CCc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1 13789250 LKBFGOFHQMFQPM-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB C[n+]1ccc(/C=C/c2c(Cl)cccc2Cl)c2ccccc21 17164469 MPMABISLGOLJNU-MDZDMXLPSA-N 315.223 5.142 0 40 DKAB CC[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)c(C)c1 20536555 BOYGYIDXRLEWDU-QGZVFWFLSA-N 316.832 5.230 0 40 DKAB CCCCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 28210494 YFQBBRYZJVGGNQ-UHFFFAOYSA-N 321.342 5.300 0 40 DKAB Cc1sc(Nc2ccccc2F)nc1-c1ccc(Cl)cc1 35167036 VFORBRRXCZZPIF-UHFFFAOYSA-N 318.804 5.655 0 40 DKAB CC[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(C)cc1 225816748 VCPZWRZPYVHUDY-FQEVSTJZSA-N 321.464 5.074 0 40 DKAB COc1c(Cl)cc(CNc2ccc(C)cc2C)cc1Cl 409109474 FRFQAYDUYLSLGX-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB CCC[C@H](C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575360360 CAQRRYJGUOPSMH-QMMMGPOBSA-N 312.253 5.343 0 40 DKAB CC(C)(C)c1coc2cc3oc(=O)c4c(c3cc12)CCCCC4 489441 HAWMIABONXAMQV-UHFFFAOYSA-N 310.393 5.106 0 40 DKAB biogenic Cc1ccc(C)c(OC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 1006400 YEOSCIIDZDCDGN-QGZVFWFLSA-N 310.437 5.211 0 40 DKAB 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 1682219 WGHVRNVVQRMWRJ-TVWVXWENSA-N 318.501 5.351 0 40 DKAB CCCCOP(=O)(/C=C/c1cccs1)OCCCC 1736353 XKEOVAFJRWAELH-FMIVXFBMSA-N 302.376 5.545 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846837 CUMSYFYSEMGAHO-TZOBPFOUSA-N 312.497 5.165 0 40 DKAB CC(C)(C)c1cc(C(C)(C)C)c(C(=O)c2ccccc2)s1 4666748 VYQAIPNCGIAQAB-UHFFFAOYSA-N 300.467 5.574 0 40 DKAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1C 7801640 RKJRLXGKVBRPNO-UHFFFAOYSA-N 301.817 5.026 0 40 DKAB Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)cc1Cl 51354531 RWKNPGHMRLJQNI-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CC(C)c1cc(C(C)C)c(C(=O)Cc2ccccc2)c(C(C)C)c1 1694431 IDFSPDSQUJCOCD-UHFFFAOYSA-N 322.492 6.482 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 2517297 QHYZSVUPRFXSBB-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CC(C)CC[C@@H](CCN1CCCC1)c1ccc(OC(C)C)cc1 4089549 ZPXWVSWSWHQHLB-FQEVSTJZSA-N 317.517 5.480 0 40 DKAB biogenic Cc1oc2cc3oc(=S)cc(-c4ccccc4)c3cc2c1C 13725658 OTEKOPJKNDXRQX-UHFFFAOYSA-N 306.386 6.192 0 40 DKAB CC(C)COc1cccc(CNc2ccc(OC(C)C)cc2)c1 19738268 CNVQIFKXCVVRGK-UHFFFAOYSA-N 313.441 5.121 0 40 DKAB COc1cccc(Nc2nc(-c3cc(C)ccc3C)cs2)c1 48948 GNTUBOUCQPHRGV-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB Cc1sc2ncnc(Nc3cc(Cl)ccc3Cl)c2c1C 60348 LMMVBEJGMMTIHJ-UHFFFAOYSA-N 324.236 5.359 0 40 DKAB CCCCC/C(=C/c1ccccc1)C1OCC(C)(CCC)CO1 1675373 OTXNWUUFSHHTNA-CYVLTUHYSA-N 316.485 5.830 0 40 DKAB O=C(Nc1ccccc1)Oc1ccc(C2CCCCCCC2)cc1 2055817 PKDGFMMTDNNCNT-UHFFFAOYSA-N 323.436 6.125 0 40 DKAB O=C(Nc1ccccc1Cl)c1ccccc1Cc1ccccc1 2657345 LRHVSIMZFWKWJR-UHFFFAOYSA-N 321.807 5.183 0 40 DKAB Nc1c(C(=O)c2ccc(C3CCCCC3)cc2)oc2ccccc12 3339319 IYGABOULONJVMG-UHFFFAOYSA-N 319.404 5.294 0 40 DKAB O=C1c2ccccc2C([C@@H]2N=Nc3ccccc32)c2ccccc21 5411898 IFUCQPXYMVJXEY-HXUWFJFHSA-N 310.356 5.202 0 40 DKAB CCCCC[C@@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl 5464272 SEOVEOQJOKJGMH-ZJNQMXKESA-N 314.256 5.092 0 40 DKAB O=C(O)[C@@H](c1ccccc1)[C@@H]1CCCC[C@@H]1C1CCCCC1 5707459 NBIUKSZVUJVMSR-QRVBRYPASA-N 300.442 5.242 0 40 DKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccc1Cl 6886505 RAZKFCHKBJYYRG-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB Clc1cccc(Cl)c1CNC12CC3CC(CC(C3)C1)C2 21799598 IGWRBERYIPFFDB-UHFFFAOYSA-N 310.268 5.052 0 40 DKAB Cc1ccn2c(Nc3ccccc3)c(-c3ccsc3)nc2c1 101337972 WQQCZIGOPZSHKI-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(OC(F)(F)F)c(F)c1 575360973 WZJMUHZESGKRJV-JTQLQIEISA-N 306.299 5.123 0 40 DKAB CSc1nc(Sc2ccccc2Cl)c2ccccc2n1 1392718 UVJWIKPDBVCGJM-UHFFFAOYSA-N 318.854 5.156 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl 4800001 VIIUCTJYUORQFK-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1cccs1 8131217 PWIFLZYABDPYNV-VIFPVBQESA-N 321.854 5.107 0 40 DKAB c1ccc(C(Nc2nc3ccccc3o2)c2ccccc2)cc1 25249612 DRBFDVPDSBXOMP-UHFFFAOYSA-N 300.361 5.029 0 40 DKAB CC(C)c1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2c1O 685937935 BUFKEVGVTNOVRC-UHFFFAOYSA-N 323.236 5.101 0 40 DKAB CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C(CC=CC4)[C@H]3CC[C@@]21C 1723554 IIDSAEGQORVCEZ-YRIDSSQKSA-N 314.469 5.191 0 40 DKAB CCCCN(CCCC)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2289898 LKTJGVWHXYHFIU-CMKODMSKSA-N 309.538 5.120 0 40 DKAB Nc1ccccc1-c1nc(-c2ccc(Cl)cc2Cl)cs1 9415890 YWFRMNNSEVWJCZ-UHFFFAOYSA-N 321.232 5.366 0 40 DKAB CCCCN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217606 QZFFPDMTJWFKET-GOSISDBHSA-N 312.482 5.170 0 40 DKAB CC1(C)[C@@H]2C=C[C@@H]1[C@@](C)(C(=O)Nc1ccc(Cl)c(Cl)c1)C2 253590116 QDVGIXMDSWRCIJ-SEHCQNQUSA-N 324.251 5.170 0 40 DKAB CC(C)CC[C@@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1 4084609 WOFHQFKMPWNEBG-ROUUACIJSA-N 321.505 5.017 0 40 DKAB biogenic Clc1ccc2nc(-c3cscn3)cc(-c3ccccc3)c2c1 5589935 DAJJABBZTZVVGF-UHFFFAOYSA-N 322.820 5.679 0 40 DKAB CC[C@@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 6002146 QNAPXTXFAOYBQN-SFHVURJKSA-N 324.508 6.529 0 40 DKAB in-vitro CCSC(=O)c1c(C)nc2ccccc2c1-c1ccccc1 6791005 KIFLBQMZRZVYGY-UHFFFAOYSA-N 307.418 5.104 0 40 DKAB CC(C)CCOc1cccc(CNc2ccc(F)c(Cl)c2)c1 19738018 HIFOQYZROOBQMF-UHFFFAOYSA-N 321.823 5.516 0 40 DKAB CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 44085492 NFFJMQCLRKMJFO-UHFFFAOYSA-N 308.450 5.268 0 40 DKAB C[C@@]1(Cc2ccccc2)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1CC[C@@H]12 45070529 PADNZVDIAXXCGO-CTWRKMMKSA-N 316.448 5.395 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1cccc2ccccc12 83770624 ALYVDEOBZBMNOO-UHFFFAOYSA-N 301.172 5.378 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl 345431 RCXJYRSXCNYPIL-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)Cc1cccc2ccccc12 1017145 GONFLVQIERGGFT-MRXNPFEDSA-N 317.432 5.535 0 40 DKAB CCc1ccc(-c2csc(Nc3ccccc3CC)n2)cc1 4599398 RTHDTXREDAUPBP-UHFFFAOYSA-N 308.450 5.679 0 40 DKAB CCCC[C@H](CC)CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 5467570 MUXJYVCLDXSNKT-VMEIHUARSA-N 315.501 5.330 0 40 DKAB Cc1cc(C(=O)Nc2ccccc2C(C)(C)C)c2ccccc2n1 6787900 DOERJHZXNIEJLB-UHFFFAOYSA-N 318.420 5.093 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1cc2cc(Cl)ccc2o1 7807918 SWFYINBGNJKPDF-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB CCCOc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 14036464 LSIMATHTODPYIW-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB c1ccc(SCc2ccccc2CSc2ccccn2)nc1 16450127 SKKSRKHAGKRPTO-UHFFFAOYSA-N 324.474 5.061 0 40 DKAB C1CCC2CCC(CCCCCC3CCC(CC1)CC3)CC2 71782781 KYCNWKDIKDURFE-UHFFFAOYSA-N 304.562 7.514 0 40 DKAB CCCCOc1ccc(-c2ccc(Br)cc2)cc1 84220394 UPLBTVYITAGXGL-UHFFFAOYSA-N 305.215 5.295 0 40 DKAB Cc1ccc(C)c(NC(=O)C2[C@H]3CCC[C@H]2C3c2ccccc2)c1 100547413 NMQYKJQTOYRUHG-KHQYNDFOSA-N 319.448 5.072 0 40 DKAB Cc1cc(C)cc(N(C(=O)OC(C)(C)C)c2cc(C)ccn2)c1 199710848 HIINHMLPEWFAQS-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(C)CC[C@H](C)C1(C)C 3845587 KUIUAKXGBZCXLV-JZBZHOAESA-N 308.506 5.453 0 40 DKAB biogenic C[C@@]1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1 3894003 SDDSPCJRSZADIQ-QFIPXVFZSA-N 312.416 5.538 0 40 DKAB biogenic CCCC[C@H](CC)C(=O)Nc1nc(-c2ccccc2)c(C)s1 5467524 LZLSSMKVVCPNQO-AWEZNQCLSA-N 316.470 5.273 0 40 DKAB Cc1ccc(-c2ccsc2C(=O)Nc2ccc(F)cc2)cc1 6788962 KHSWGTNNUPUUFV-UHFFFAOYSA-N 311.381 5.115 0 40 DKAB CCCc1cc(-c2nc(-c3ccc(CC)cc3)cs2)ccn1 8040482 OVLYVBVYQRLHMZ-UHFFFAOYSA-N 308.450 5.387 0 40 DKAB CCc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13789251 XUVCOJKGXFMIDK-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C/[C@@H](O)CCCC(=O)O 33838794 KGIJOOYOSFUGPC-HJNFCQDVSA-N 320.473 5.188 0 40 DKAB Cc1ccc(-c2csc(Nc3ccccc3Cl)n2)c(C)c1 67321681 CNTRSEFNLCQDDJ-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Oc2ccccc2)cc1 102222720 UEYGAIRHPZRVKP-YESZJQIVSA-N 321.420 5.244 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1ccccc1 196067245 JOBLEVIKIVYYCH-FJNYLYSMSA-N 312.497 6.622 0 40 DKAB in-vitro CCCCCCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 575357677 WCGBZPJSLXLFQW-QGZVFWFLSA-N 302.502 6.455 0 40 DKAB CC(C)CCC[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 2158691 VFDMMNYPTYQDAX-QGZVFWFLSA-N 309.453 5.298 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 6449802 MKWQIZQAENFQHU-KRWDZBQOSA-N 321.464 5.651 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)ccc1C 8382767 ARGQFTDFQHMSKW-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB CC(C)CC[C@@]1(CCNc2cncs2)CCO[C@H](C(C)C)C1 9530820 DNZDRUHUVDQIBL-FUHWJXTLSA-N 324.534 5.203 0 40 DKAB CCOc1ccc(NCc2ccccc2OCCC(C)C)cc1 19737670 RICPZAQITHQLOO-UHFFFAOYSA-N 313.441 5.122 0 40 DKAB CC1=CC(=C2CC(C)(C)N=C2C)C=C(C)C12CC(C)(C)N=C2C 19848907 PKQMXMVSTGCYLQ-UHFFFAOYSA-N 310.485 5.462 0 40 DKAB CC/C=C/C/C=C/C/C=C\CCCCCCCCCC(=O)OC 31983250 XQAVRBUXEPJVRC-GVNKBMKVSA-N 320.517 6.529 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1 67322057 RUVMMVUXJXEFRS-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB Brc1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 78203739 LRYDENSZNBLAKU-UHFFFAOYSA-N 323.193 5.146 0 40 DKAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2cccc3ccccc23)C1 100984396 RDJRVWWXPIWIKB-HRAATJIYSA-N 322.452 5.272 0 40 DKAB CC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 83261972 NWNSDNWCYSYUMD-MVSFUWRLSA-N 302.546 6.691 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)c(Cl)c1 226247017 SORUJJSQIAEHTO-UHFFFAOYSA-N 322.795 5.556 0 40 DKAB c1ccc(Sc2ccc(-c3nc4ccccc4s3)o2)cc1 409191676 KLIXIFRSITVFFV-UHFFFAOYSA-N 309.415 5.708 0 40 DKAB CN(C)CCOC1(CC2CCCCC2)CCC(C(C)(C)C)CC1 3593043 BFRIZLGWEJHUQF-UHFFFAOYSA-N 323.565 5.510 0 40 DKAB C[C@]1(c2ccccc2)CC(c2ccccc2)=NN1c1ccccc1 4828652 XCIHOQHTGRLYFF-JOCHJYFZSA-N 312.416 5.216 0 40 DKAB Cc1ccc2nc(-c3cccc(Br)c3)sc2c1 45923447 GMHPGTDGNRKELO-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB Cc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 69515789 NFNLGMJVIPCUJX-CYBMUJFWSA-N 319.857 5.076 0 40 DKAB Cc1cc(Cc2cc(C)c(N)c(C(C)C)c2)cc(C(C)C)c1N 1081378 FLNVGZMDLLIECD-UHFFFAOYSA-N 310.485 5.305 0 40 DKAB COc1ccc([C@H]2C=C(C)c3c(ccc4ccccc34)N2)cc1 1086373 QNYVLSAZNWRFOY-HXUWFJFHSA-N 301.389 5.419 0 40 DKAB c1ccc(OCc2cccc(-c3nc4ccccc4s3)c2)cc1 1400380 UJCHCYBZKSKJMN-UHFFFAOYSA-N 317.413 5.542 0 40 DKAB O=C(Nc1ccccc1-c1nc2ccccc2o1)C1CCCCC1 4135313 VBKRJQUFBAXEPR-UHFFFAOYSA-N 320.392 5.014 0 40 DKAB CCCCc1ccc(NC(=O)CSc2ccc(C)cc2)cc1 4696291 GCAPFQYGOWXSLA-UHFFFAOYSA-N 313.466 5.068 0 40 DKAB CCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@H](C)[C@@H]1CC 4728846 MMRIUQBLKOGVAH-YWMUFLPLSA-N 322.452 5.011 0 40 DKAB CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccccc1 12413875 DIKQXCVHGTUWMD-ZPHPHTNESA-N 314.841 5.122 0 40 DKAB O=C(CCNc1ccc2ccccc2c1)c1ccc(Cl)cc1 72422399 VNHYRACOTKHAFJ-UHFFFAOYSA-N 309.796 5.178 0 40 DKAB CCCCC/C=C/C=C/[C@@H](O)CCCCCCCCCC(=O)O 199852425 HDMIRVFIVOGVIC-SJKVJHEJSA-N 324.505 5.636 0 40 DKAB CCc1ccc(CC)c(CNC(=O)c2ccc(C(C)(C)C)cc2)c1 225532496 ANRUEDOHPCNZLK-UHFFFAOYSA-N 323.480 5.039 0 40 DKAB CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 256105003 FTURMMDCPOYSAQ-ZRBLBEILSA-N 324.637 8.642 0 40 DKAB Brc1cccc(-c2cccc3c2-c2ccccc2C3)c1 2362803105 FWFBFLGEHOQSLI-UHFFFAOYSA-N 321.217 5.687 0 40 DKAB Cc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1C 1006457 RQKXCOQJHIUEIH-UHFFFAOYSA-N 309.453 5.803 0 40 DKAB CCCCC[C@H](O)/C=C/C=C/CCCCCCCCCC(=O)O 3870616 ZTRWPEHMGCHTIT-GCYCGEEZSA-N 324.505 5.636 0 40 DKAB Cc1sc(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 5171672 RIDVACKLRYALLA-UHFFFAOYSA-N 309.478 5.586 0 40 DKAB Cc1ccc2ccccc2c1CSc1cccc2cccnc12 5547857 KQYLPNSVDNMJKV-UHFFFAOYSA-N 315.441 5.989 0 40 DKAB Cc1ccc(/C=C/C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 6269551 RXNYRRMIDOGMPH-LFIBNONCSA-N 313.400 5.314 0 40 DKAB S=C(Nc1ccc(Cl)cc1)Nc1ccc2ccccc2c1 13799235 XDORXPXXUMNTPA-UHFFFAOYSA-N 312.825 5.302 0 40 DKAB CCCCOc1ccccc1CNc1cccc(Cl)c1Cl 19737956 NGBASQXBNNTWOH-UHFFFAOYSA-N 324.251 5.784 0 40 DKAB CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)CCCC2 223134094 MAYXAEDNYXLMKW-OAQYLSRUSA-N 321.464 5.063 0 40 DKAB Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 2581741 HAUGHISBJWSRRM-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB biogenic,in-vitro CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)[C@H]1C=CCCC1 4901015 RWTYMQKQXYRRMK-FKBYEOEOSA-N 321.593 6.830 0 40 DKAB CCCCN(CCCC)C(F)(F)N(CCCC)CCCC 19333415 QSGNJWCYVPXGKY-UHFFFAOYSA-N 306.485 5.341 0 40 DKAB biogenic Cc1ccc(-c2c[nH]c(=S)n2-c2cccc(Cl)c2)cc1 26423006 PILYNIMCUVNGQR-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB Cc1cc2nc([C@@H](C)Oc3ccc(C(C)C)cc3)[nH]c2cc1C 41146205 OBULDBXWZZUIHP-OAHLLOKOSA-N 308.425 5.443 0 40 DKAB CC1(C)[C@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@H]12 45027786 KTKUFFZEUQWLQL-GHSBBIOCSA-N 302.421 5.309 0 40 DKAB Clc1cc(Cl)cc(-c2ccc(CNC3CCCCC3)o2)c1 7524672 UTTFJNVEILZEIS-UHFFFAOYSA-N 324.251 5.676 0 40 DKAB CC(C)=CC[C@@]1(C)O[C@@H](c2ccc(C)cc2)[C@H]2C[C@@H]1CC=C2C 12658333 WGPVZCWLQOOYBU-MYGLTJDJSA-N 310.481 6.154 0 40 DKAB S=c1nc(C2CCCCC2)[nH]c2sc3c(c12)CCCC3 13534556 HHTHMUQHRDFMPF-UHFFFAOYSA-N 304.484 5.280 0 40 DKAB Clc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 57352460 KZPYIJSJRSKTKC-UHFFFAOYSA-N 317.826 5.303 0 40 DKAB Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](C)CC(O)=C32)cc1 102602426 YYZCFGICSGHSLV-SZNDQCEHSA-N 318.420 5.476 0 40 DKAB CCc1ccc(O[P@@](C)(=O)Nc2c(C)cccc2C)cc1 1266463 OKKUHCGGXGQSNR-OAQYLSRUSA-N 303.342 5.180 0 40 DKAB O=C1c2ccccc2C(=Cc2ccc(Cl)cc2)c2ccccc21 2162200 HZSARCSLDWWCIL-UHFFFAOYSA-N 316.787 5.473 0 40 DKAB O=C(C[C@@H](Nc1cccc(F)c1)c1ccccc1)c1ccccc1 3124443 AHINYXDZYFVUOW-HXUWFJFHSA-N 319.379 5.252 0 40 DKAB Cc1cccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1C 3421138 ZGNJVHVWRLJDMH-UHFFFAOYSA-N 309.453 5.803 0 40 DKAB c1ccc(-c2cc3nc4ccccc4nc3n2-c2ccccc2)cc1 5338509 NBDPNRITSYGWPM-UHFFFAOYSA-N 321.383 5.241 0 40 DKAB CC[C@@H](C)NCc1c(OCc2ccccc2)ccc2ccccc12 8325870 NAGTTYWVRZFIIE-QGZVFWFLSA-N 319.448 5.307 0 40 DKAB CCc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1 11689904 QQDTUORGQPNBTI-UHFFFAOYSA-N 319.404 5.080 0 40 DKAB Cc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1C 13791812 UIZKKLKPSOOOFE-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB Cc1cccc(O[C@@H](C)CNc2cc(Cl)cc(Cl)c2)c1 19737741 BALJIUQUJUOHSD-LBPRGKRZSA-N 310.224 5.181 0 40 DKAB O=C(CSc1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 59520251 SSWZCBZACABVFS-UHFFFAOYSA-N 316.425 5.233 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)CCc1cccc2ccccc12 222662220 FGFFYWCRXKGHHD-UHFFFAOYSA-N 323.823 5.373 0 40 DKAB CCC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1 575243121 RGKABNPSCQQNNI-UHFFFAOYSA-N 301.389 5.749 0 40 DKAB COc1ccc2c(=S)c(-c3cc4ccccc4o3)c(C)oc2c1 126566 GVSAHBBOFCNRNC-UHFFFAOYSA-N 322.385 5.893 0 40 DKAB CC(C)(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 137666 RCHCBYIDFWUVFR-UHFFFAOYSA-N 302.805 5.282 0 40 DKAB CCC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1 570191 OHVCETYPKFZZFI-NSHDSACASA-N 314.816 5.634 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)cc1 2367143 XLEWVPHFHAJXGP-UHFFFAOYSA-N 309.412 6.186 0 40 DKAB Oc1ccccc1C1=CC(c2ccccc2)=C(c2ccccc2)C1 3852675 RROPMMNCCLYNQX-UHFFFAOYSA-N 310.396 5.790 0 40 DKAB biogenic OC1(c2ccc(Cl)cc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4900481 JURZIEQMPUPRTR-BDXSIMOUSA-N 304.861 5.154 0 40 DKAB O=C(O)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 5162393 TUXUJVDBDXGHMS-DTQAZKPQSA-N 315.372 5.254 0 40 DKAB CCc1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1 5860430 ZKAAAOUTSLJQRW-UHFFFAOYSA-N 319.857 5.023 0 40 DKAB O=C(Cc1ccccc1Cl)Nc1ccccc1-c1ccccc1 15643261 FSFLRMNHOTVGSS-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB Cc1cccc2cc(C=O)c(Sc3ccc(Cl)cc3)nc12 89261569 WFTYIMBHIONDLC-UHFFFAOYSA-N 313.809 5.160 0 40 DKAB Cc1cc(C)c2oc(-c3c(Cl)cc(C)c(N)c3Cl)nc2c1 569860 WDZFLENREMNYJT-UHFFFAOYSA-N 321.207 5.309 0 40 DKAB Cc1c(Cl)c(Br)c(C(C)C)c2c1CC(C)(C)O2 4668731 LTBLKUZDJHDTKE-UHFFFAOYSA-N 317.654 5.248 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13816208 VUJDFBLOCZKLLN-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB O=C(/C=C\c1ccc2ccccc2c1)c1ccc2ccccc2c1 33378699 KVHPQSLLACRXKD-UVTDQMKNSA-N 308.380 5.889 0 40 DKAB C1=C[C@@H](c2ccccc2)N(c2ccccc2)O[C@@H]1c1ccccc1 96319154 AAFSIIXBDGMYQD-VXKWHMMOSA-N 313.400 5.477 0 40 DKAB CC1(C)CCC(C)(C)[C@@H]2C[C@@H]3[C@@H](C[C@H]21)C(C)(C)CCC3(C)C 104084096 LORJEADLZBAUQY-BRSBDYLESA-N 304.562 6.937 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccccc2)cc1OCC 106993155 RAIYANXMUHFLKH-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB CC(C)(C)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222746348 DYKJMAAQMLQKLV-UHFFFAOYSA-N 317.432 5.067 0 40 DKAB CC(C)(C)CC(=O)c1ccc(Br)c(C(F)(F)F)c1 575362608 JHQPXDBZOJOWFK-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccccc3OCC)c2c1 71861 RUVZWLMULPYKEW-UHFFFAOYSA-N 322.408 5.084 0 40 DKAB Fc1ccc([C@@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1 134671 KRMRPXXGFMAIAX-IBGZPJMESA-N 323.392 5.777 0 40 DKAB Cc1c(C(=O)Nc2cccc3ccccc23)oc2ccccc12 2706694 HOKMDYZQQAFFCE-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1 73739927 AXWRDTVQVQXYAK-UHFFFAOYSA-N 318.807 5.654 0 40 DKAB CCCCN[C@@H](c1cccc(-c2ccccc2)n1)C1CCCCC1 169798626 FPGBWRUJZUIYMY-JOCHJYFZSA-N 322.496 5.760 0 40 DKAB Brc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 216761666 QLWMSQPGEFGIHZ-UHFFFAOYSA-N 324.177 5.411 0 40 DKAB C=C/C=C(\OC)C(C)(C)c1ccc(C(C)(C)c2ccco2)o1 255188599 KNVXSCHRZTUNJC-ZROIWOOFSA-N 300.398 5.192 0 40 DKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1cccc(Cl)c1 1504250236 DWBKCGGUDVGESJ-UHFFFAOYSA-N 308.633 5.429 0 40 DKAB CC1(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1 112215 XAZTWOABTRKUAI-UHFFFAOYSA-N 300.789 5.036 0 40 DKAB Cc1ccc(OC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(C)c1 1006422 FYWFHACEWUBVLH-KRWDZBQOSA-N 310.437 5.211 0 40 DKAB c1ccc(CSc2cccc(SCc3ccccc3)c2)cc1 2051147 SITBEHLMPPCGGW-UHFFFAOYSA-N 322.498 6.271 0 40 DKAB CCCCn1c(/C=C/c2ccc(OC)cc2)nc2ccccc21 5024062 WGLFIBOIRXVEEV-SDNWHVSQSA-N 306.409 5.015 0 40 DKAB CCCc1cc(=O)oc2cc3occ(-c4ccc(C)cc4)c3cc12 5235577 AVHBPBIJWUQRCK-UHFFFAOYSA-N 318.372 5.467 0 40 DKAB Cc1cc(C(C)(C)C)cc(C)c1C[n+]1ccc2ccccc2c1 6671080 OFXDDRLJFPKGTA-UHFFFAOYSA-N 304.457 5.090 0 40 DKAB CCCCC[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 13207375 QTNKNJMXJBWXCT-CYBMUJFWSA-N 311.256 5.554 0 40 DKAB CC[C@@H](C)Nc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72213437 LFUBPJPQQYSGGT-XLIONFOSSA-N 323.484 5.019 0 40 DKAB C1=C[C@H](c2ccccc2)ON(c2ccccc2)[C@@H]1c1ccccc1 96319152 AAFSIIXBDGMYQD-FCHUYYIVSA-N 313.400 5.477 0 40 DKAB c1ccc2c(-c3nc4ccc(-n5cccc5)cc4o3)cccc2c1 216741739 OWTJNXRAAOWSDK-UHFFFAOYSA-N 310.356 5.439 0 40 DKAB C[C@@H]1[C@@H]2C[C@H](C[C@H]1B(Cl)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C 306122111 PSEHHVRCDVOTID-SNWGTDRASA-N 320.757 6.361 0 40 DKAB in-vitro CN(C)CCC1=Cc2cc(Cl)ccc2Sc2ccccc21 347697 UENAMFGFTZTLNQ-UHFFFAOYSA-N 315.869 5.297 0 40 DKAB CC[C@H](c1ccc(OC)cc1)N(CC)c1ccc(Cl)cc1 1760759 WOOQOVPBJRNYAK-GOSISDBHSA-N 303.833 5.326 0 40 DKAB COc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 16227824 FKUBGMOFTIDECZ-UHFFFAOYSA-N 309.752 5.310 0 40 DKAB CC(C)c1ccccc1O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1 16903949 GNPODBDBKQEGJZ-LBPRGKRZSA-N 314.816 5.480 0 40 DKAB Nc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 21982281 VURFNHAJTFHMFG-UHFFFAOYSA-N 320.339 5.078 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 95916046 YDZMBBUGMWYVNW-UHFFFAOYSA-N 308.380 5.738 0 40 DKAB CCCCC[C@@H](O)/C=C/C=C/C/C=C\C/C=C/CCCC(=O)O 299888440 JSFATNQSLKRBCI-BHVAUSAFSA-N 320.473 5.188 0 40 DKAB CC1(C)[C@@H](C(=O)c2ccccc2)CC[C@]1(C)C(=O)c1ccccc1 3845923 VSSQZOJJQVIVRA-XMSQKQJNSA-N 320.432 5.195 0 40 DKAB biogenic CCN(CC)C(=S)S[C@@H](C)n1cccc1-c1ccccc1 5452944 SGNXKDBLOHAFAH-AWEZNQCLSA-N 318.511 5.034 0 40 DKAB CCCCCC(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 6308523 DGVJAHMNULATJT-UHFFFAOYSA-N 317.241 5.122 0 40 DKAB CCCCCC(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 9064392 COUPLFKGYLFYJB-UHFFFAOYSA-N 322.880 5.095 0 40 DKAB Cc1ccccc1N(C)c1ccc(Br)cc1Cl 95915844 SZEFCJGMCMLAEN-UHFFFAOYSA-N 310.622 5.179 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 95916087 ROBJUHLOGCKBPF-UHFFFAOYSA-N 323.219 5.402 0 40 DKAB Cc1ccc2nc(-c3ccsc3)c(Nc3ccccc3)n2c1 101338037 IRDJZZBVHCEBCQ-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB C[C@@H]1C(O)=C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@@H]1C 104183336 YNTCRAIMLNJEKF-SMASLZHESA-N 312.349 5.515 0 40 DKAB CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 3849981 CIBOOPKLBBFHSW-CYMYHSCOSA-N 316.485 5.127 0 40 DKAB Clc1ccc(N2CO[C@H]3c4cccc5cccc(c45)[C@@H]32)cc1 4661587 CGZXQIFYJMIPIY-OALUTQOASA-N 307.780 5.083 0 40 DKAB CCOc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 13789417 OPZUYZDWCXSCRN-UHFFFAOYSA-N 314.454 5.018 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1Oc1ccccc1 72212223 BYBBZLCTFSBXCQ-LJQANCHMSA-N 310.441 5.201 0 40 DKAB CCN(C(=S)Nc1cccc(C(C)C)c1)c1cccc(C)c1 72332224 MBQNDIDCPGNEMC-UHFFFAOYSA-N 312.482 5.342 0 40 DKAB CCCCSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 409108480 WFNVHCNLMYZBRZ-UHFFFAOYSA-N 323.893 5.147 0 40 DKAB O=C(CCc1cc(F)cc(Cl)c1)c1cc(F)cc(Cl)c1 2517768 XHAHZJGUPNAORB-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB CC1(C)CC(C)(C)N(C(=O)Nc2ccccc2)Cc2ccccc21 13733259 RXXAPNGFBNNKRT-UHFFFAOYSA-N 322.452 5.181 0 40 DKAB CCCCCC[C@@](C)(O)c1cccc(OCc2ccccc2)c1 36040112 GJOZFCGJRJJJSJ-OAQYLSRUSA-N 312.453 5.444 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC3(C[C@@H]12)OCCO3 119419643 BEOMRRDWYQFWPP-JWLCQNFESA-N 318.501 5.162 0 40 DKAB CCCCCC(=O)Nc1ccc(C)cc1NC(=O)CCCCC 2748142 IDOOSYDYPVAWAE-UHFFFAOYSA-N 318.461 5.033 0 40 DKAB CCc1nc(NCCC2=CCCCC2)c2oc3ccccc3c2n1 5164834 SNTAXSFLEBQCSF-UHFFFAOYSA-N 321.424 5.241 0 40 DKAB O=C(c1ccccc1)[C@@H](SCc1ccccc1)c1ccccc1 5947170 SJPZGYAVPFDKEV-NRFANRHFSA-N 318.441 5.544 0 40 DKAB Clc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 6748239 KAOSCOVNIXZBTK-UHFFFAOYSA-N 317.845 5.159 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 16243492 NHGPOGMHRTZWCJ-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Cc1ccccc1Nc1nc(-c2cccc(Cl)c2)cs1 67321846 LBBPLYUPNPUDAR-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB Clc1ccc(Cl)c2[nH]c(-c3ccc4ccccc4c3)nc12 73634649 SYYMAPGFAAFDFK-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB Cc1ccc(NC(=O)C2[C@@H]3CCC[C@@H]2C3c2ccccc2)cc1C 100069876 UUYFCUCKYNHHLB-HJLBWTBNSA-N 319.448 5.072 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@H]2C[C@@H]3CC[C@@H]1[C@@H]2C3 100246405 OQECFXTZPDECGI-YRASXDPISA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro O=C(c1ccccc1C(F)(F)F)c1c[nH]c2cc(Cl)ccc12 199721430 PGIHMQGRWZECLU-UHFFFAOYSA-N 323.701 5.071 0 40 DKAB CCc1ccc2nc(-c3ccc4c5c(cccc35)CC4)sc2c1 226296161 SGUNNXOIGJJLHF-UHFFFAOYSA-N 315.441 5.778 0 40 DKAB Cc1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1 4723529 TVSCYKGCHRIGMT-UHFFFAOYSA-N 312.372 5.379 0 40 DKAB O=C1c2ccccc2C(=C/C=C\c2ccccc2)c2ccccc21 5340438 CGJLFGFGPILALF-FLIBITNWSA-N 308.380 5.376 0 40 DKAB Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)c(Cl)c1 12447191 FTLUGZVJUDLRFI-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2ccccc2c1)c1ccccc1 12611819 KKJPXCBARGIPAT-HRAATJIYSA-N 317.432 5.211 0 40 DKAB Cc1cc(Oc2ccc(N)cc2C(F)(F)F)cc(C)c1Cl 14630246 RGWOLLQMCCKZME-UHFFFAOYSA-N 315.722 5.350 0 40 DKAB in-vitro CC[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)c(C)c1 225709133 RNQLZLWRQDYNJD-SFHVURJKSA-N 312.482 5.050 0 40 DKAB CCCCCCOc1ccc(OC(=O)c2ccc(C)cc2)cc1 5234570 XZQAFICUHVFVKG-UHFFFAOYSA-N 312.409 5.173 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 7350190 PPVWEAXARIDDSB-LBPRGKRZSA-N 321.342 5.471 0 40 DKAB Clc1ccc2oc(/C=C/c3cccc4cccnc34)nc2c1 12915887 LUFIZBAFUYTXNH-RMKNXTFCSA-N 306.752 5.200 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1 16221512 QFXDRCHGTQCPFM-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Fc1ccccc1CN(CCc1ccccc1)Cc1ccccc1 20169537 FXYJSGMBMJBPBX-UHFFFAOYSA-N 319.423 5.071 0 40 DKAB Cc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1Cl 20876544 ULAMKULQWVVCFQ-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB CC(C)c1ccc(O[C@H](C)c2nc3cc(Cl)ccc3[nH]2)cc1 33327211 DSKROZGFDUHJSW-GFCCVEGCSA-N 314.816 5.480 0 40 DKAB CC(C)c1cccc(NC(=S)N(C)c2cccc(Cl)c2)c1 72332227 KEAVNXYLSRINEV-UHFFFAOYSA-N 318.873 5.297 0 40 DKAB c1ccc(Cc2cc(-c3ccccc3)[nH]c2-c2ccccc2)cc1 1568437 SCCVMQGSBHWOFB-UHFFFAOYSA-N 309.412 5.940 0 40 DKAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 1664592 QRRJQHVSHGOFLL-VTZQMFNYSA-N 318.501 5.351 0 40 DKAB biogenic CCCC[C@H](CC)CNC(=O)Nc1cccc(C(F)(F)F)c1 6264616 PZCGKVXXNILWGT-LBPRGKRZSA-N 316.367 5.043 0 40 DKAB c1ccc(COc2cccc(-c3nc4ccccc4s3)c2)cc1 13831185 ACNHQLPZRHWIAD-UHFFFAOYSA-N 317.413 5.542 0 40 DKAB Cc1cc(NC(=S)Nc2ccc(C(C)C)cc2)ccc1F 71760581 HQQLKCIFKIVFSZ-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB C[C@@H](c1ccccc1)n1c(/C=C/c2ccccc2)nc2ccccc21 4135517 IOOADSURSKQQHF-GVJQPLCZSA-N 324.427 5.816 0 40 DKAB CCc1c(C)oc2c(C(=O)C(F)(F)F)c3ccccc3c-2c1C 4568173 CILJTJXEXPTENF-UHFFFAOYSA-N 320.310 5.462 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@@H]3[C@H]12 257346326 YIPPZFZAOZATKK-MZNAPKCPSA-N 318.501 5.351 0 40 DKAB Fc1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12 409190669 UZWQLFALADCVTD-JEBQAFNWSA-N 317.791 5.114 0 40 DKAB CC[C@H](C(=O)c1ccc(Br)c(C)c1)c1ccccc1 575362407 YTLCBPUCVKRTKX-HNNXBMFYSA-N 317.226 5.134 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(C(C)C)cc3)cs2)nc1 202142 PBZACRCBRAPKGN-UHFFFAOYSA-N 309.438 5.381 0 40 DKAB CCOc1c(-c2cc3ccccc3o2)c[o+]c2cc(O)ccc12 408916 QMSOUJBAMGHIDR-UHFFFAOYSA-O 307.325 5.231 0 40 DKAB CSc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1 2516673 ODLFTXVOXRLFCM-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB C[C@@H]1CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21 3268498 NRLOKMLQSOZAHH-FIFPYPGSSA-N 305.421 5.019 0 40 DKAB Clc1ccc(CN[C@@H]2CCCc3ccccc32)c(Cl)c1 4688995 WCNPOCSEYVAHPI-QGZVFWFLSA-N 306.236 5.161 0 40 DKAB COc1ccc(-c2cs/c(=N\c3ccccc3)n2C(C)C)cc1 5257472 HGFOTGGLUOIAAI-VXPUYCOJSA-N 324.449 5.039 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(Cl)cc1 10410222 XENZJGUVVGFADA-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB Clc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1Cl 16384726 PPYDJHANRQPXHA-UHFFFAOYSA-N 310.268 5.052 0 40 DKAB Cc1cc(N)c2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 70461424 MHDDDFAJOILINC-UHFFFAOYSA-N 300.361 5.052 0 40 DKAB CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1 100003501 DOALOUQODWWGEZ-TYKWCNGQSA-N 306.493 6.990 0 40 DKAB CC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2ccccc12 197680840 CGXJUSLQRBGYNP-UHFFFAOYSA-N 315.533 5.868 0 40 DKAB Clc1cccc(-c2ccc(-c3nc4ccccc4s3)o2)c1 409192819 BWIHUDUPXICMJD-UHFFFAOYSA-N 311.793 5.877 0 40 DKAB CCCCCCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1 575357605 TVBQDLAKGAWYHZ-NRFANRHFSA-N 308.465 6.186 0 40 DKAB CC(C)c1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1 540044 FVLVIDMHFBHHIO-CYBMUJFWSA-N 313.466 5.249 0 40 DKAB C[C@H]1C[C@@]2(C)C=C3C[C@@H](C)CC4=C3[C@@](C1)(C2)Nc1ccccc14 4115562 IIDFHBKXXCSCAY-CMLPYJLWSA-N 305.465 5.801 0 40 DKAB CCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1 5332910 NDIALDRSRPLIMZ-UHFFFAOYSA-N 322.433 5.047 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccccc1 5498946 MVELWMJHOLQQFQ-UHFFFAOYSA-N 312.482 5.742 0 40 DKAB Cc1ccc(C)c(OCCn2c(C(C)(C)C)nc3ccccc32)c1 6651926 CTZGXXRYLSYJJP-UHFFFAOYSA-N 322.452 5.030 0 40 DKAB CCOc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 35167052 FVVLAUINESLZJY-UHFFFAOYSA-N 324.449 5.569 0 40 DKAB CSc1ncc(-c2ccc(C)cc2)n1-c1ccc(Cl)cc1 44087546 QWQSDHRDMAGSQY-UHFFFAOYSA-N 314.841 5.223 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 95916107 ITLJPDNHLFPJIZ-UHFFFAOYSA-N 323.219 5.402 0 40 DKAB Cc1ccc(COc2cccc(CNc3ccccc3)c2)cc1 106974260 KCVRGZLIXAPFFJ-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1ccccc1[C@@H](CC(=O)c1ccccc1)c1ccccc1 1646495 UDFKYXZUVXQSNP-NRFANRHFSA-N 300.401 5.400 0 40 DKAB Cc1ccc(S[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 6426959 JVKAHIDLTABDPI-OAQYLSRUSA-N 318.441 5.711 0 40 DKAB CC/C=C/C/C=C\C/C=C\CCCCCCCCCC(=O)O 13508881 AHANXAKGNAKFSK-NSAMXNATSA-N 306.490 6.441 0 40 DKAB O=C(Nc1ccccc1Cl)Nc1ccccc1-c1ccccc1 16493269 XFDDYQFLWFINKG-UHFFFAOYSA-N 322.795 5.651 0 40 DKAB Cc1ccc(-c2csc3ncnc(NC4CCCCC4)c23)cc1 21786815 VFGFGJKFIPQBED-UHFFFAOYSA-N 323.465 5.411 0 40 DKAB Cc1ccccc1-c1cc(=O)c2cc(Cl)cc(Cl)c2o1 57873 ILYZBTABABCASF-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic C[C@@H]1CCc2c(C(=O)Nc3ccc4ccccc4c3)csc2C1 543221 JCZPAHJUCQZITL-CYBMUJFWSA-N 321.445 5.278 0 40 DKAB CC(C)c1ccccc1NC(=S)N[C@@H]1CCCc2ccccc21 3325915 JEXPOMGUIQSBSC-LJQANCHMSA-N 324.493 5.174 0 40 DKAB CCCCC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 3770781 SBSQCURWUDGPJC-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB C/C(=C\c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C 8214686 MUJQTAMVZYFLCR-BMRADRMJSA-N 304.477 6.596 0 40 DKAB in-man CC(C)c1ccc(C(=O)/C(C#N)=C/c2ccc(Cl)s2)cc1 15514267 GQNWDRANYHBAGS-NTEUORMPSA-N 315.825 5.315 0 40 DKAB COc1ccccc1Nc1nc(-c2cccc(Cl)c2)cs1 67321896 LNUMKRPQYPYMGX-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB CCC12C[C@H]3C[C@H](C1)CC(SC(=S)N1CCCCC1)(C3)C2 100692846 VEWCPIGDAYBVLF-RCDYEMGKSA-N 323.571 5.239 0 40 DKAB Cc1cc2oc(-c3ccc(Cl)cc3)cc(=O)c2cc1Cl 57941 HXMBFIBMWZXBQJ-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cccs1 278505 DJSSPSYDJNZCRY-UHFFFAOYSA-N 313.809 5.321 0 40 DKAB CC(C)n1c(Nc2ccccc2C(F)(F)F)nc2ccccc21 513240 VURJQYBDGAZBIH-UHFFFAOYSA-N 319.330 5.380 0 40 DKAB CCCCCOc1ccc([C@H]2OC[C@H](CC)[C@H](CCC)O2)cc1 4775039 RKFBGBVIOLICDW-VDGAXYAQSA-N 320.473 5.496 0 40 DKAB CC[C@@H](C)c1ccccc1O[C@H](C)CNc1ccc(F)cc1 19737689 MRTYZOIPESPGAQ-HUUCEWRRSA-N 301.405 5.219 0 40 DKAB C[C@@H](c1cccc2ccccc12)N(C(=O)c1cccs1)C1CC1 57991716 DFJFPHYOOZAFNS-AWEZNQCLSA-N 321.445 5.267 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1Cl 71760763 NFBWNZLJRSQNEP-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB CC(C)=C1[C@@H]2C=C[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049912 VAFCNCQDVJHKDI-BQBZGAKWSA-N 320.046 6.387 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)c(C)c1 106957024 OLLKXTVFDQPNIG-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCCn1c(C)c(CNC(C)C)c2cc(O[C@H](C)CC)ccc21 223770985 LBSBWAXNPRBAHE-OAHLLOKOSA-N 316.489 5.035 0 40 DKAB CCCCOc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1 408586662 OPIAQWBMNDPHON-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB Cc1ccc2nc(SC(=O)c3ccc(C(C)(C)C)cc3)[nH]c2c1 408622118 OHVMPFVKACHNJX-UHFFFAOYSA-N 324.449 5.101 0 40 DKAB Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Cl)c1Cl 384152 KTOIPEQFOJMAQS-UHFFFAOYSA-N 323.219 5.644 0 40 DKAB CO/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1 1396542 SHJMXWRUYLIAMA-CPNJWEJPSA-N 310.780 5.745 0 40 DKAB Cc1ccsc1C(=O)Oc1ccc(Cl)c2ccccc12 3285438 SIWJQECSCXJTNH-UHFFFAOYSA-N 302.782 5.082 0 40 DKAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c(C)c1 4699297 ZMUWLYPVJAKTPW-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB CCCCCC[C@H](C)OP(O)O[C@@H](C)CCCCCC 5539302 LNPGRNRJLBBPJA-HOTGVXAUSA-N 306.427 5.957 0 40 DKAB Clc1ccc(Cl)c(Nc2nc3cc(Cl)ccc3o2)c1 7986547 LEYUYZIPPOIAFH-UHFFFAOYSA-N 313.571 5.532 0 40 DKAB CCc1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10324831 YSLJQEUQZRTJAS-UHFFFAOYSA-N 309.453 5.118 0 40 DKAB Cc1ccc(NC(=S)N[C@H](C)c2ccccc2C)cc1Cl 16241018 WSCINAKCGIOUFU-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB c1ccc(N(c2cccs2)c2cccc3ccccc23)cc1 16487964 HGOHIYKSCJWUFT-UHFFFAOYSA-N 301.414 6.371 0 40 DKAB CCCCN(C(=S)Nc1ccccc1Cl)c1ccccc1 16638787 DWDPEQIQYGYRMK-UHFFFAOYSA-N 318.873 5.344 0 40 DKAB Clc1ccc(CNc2cccc3ccccc23)c(Cl)c1 19737666 VVZQXDNJTYFSQN-UHFFFAOYSA-N 302.204 5.759 0 40 DKAB CC(C)=C1[C@@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12 71785914 WTFJMHRGKTWEBL-TXEJJXNPSA-N 304.286 5.170 0 40 DKAB S=c1sc2ccccc2n1CNc1ccc(Cl)cc1 887899 GLZUYFUUZXWRII-UHFFFAOYSA-N 306.843 5.155 0 40 DKAB CCC[C@@H]1O[C@@H](c2ccc(OCCC(C)C)cc2)OC[C@@H]1CC 4775044 FPQMJKLVQAHZBH-VDGAXYAQSA-N 320.473 5.352 0 40 DKAB CCc1cccc(C)c1NC(=O)CCc1ccc(C(C)C)cc1 10335452 FPGWCZYZXLAYSP-UHFFFAOYSA-N 309.453 5.252 0 40 DKAB CC(C)(C)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 14630251 VXGWRXMXZADROW-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB O=C(Nc1ccc(SC2CCCC2)cc1)[C@@H]1CC=CCC1 30183867 WAJGJNFUFYTMBD-CQSZACIVSA-N 301.455 5.016 0 40 DKAB Cc1[nH]c(-c2cc(-c3ccccc3)cs2)nc1-c1ccccc1 95468318 VTEJEGKGXVNIQX-UHFFFAOYSA-N 316.429 5.781 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2C[C@H]3CC[C@@H]1[C@H]2C3 247742908 OQECFXTZPDECGI-NBUWXKEQSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro O=C(C[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1 1229127 WMPRXNBYEWYMSL-FQEVSTJZSA-N 301.389 5.113 0 40 DKAB CCO[P@](=O)(O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1 2388349 PVVNQNVZLQBXST-UHFFFAOYSA-N 312.390 5.004 0 40 DKAB Cc1ccc(Oc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1C 3300381 TZUGIKJPBJZOPB-LLVKDONJSA-N 324.449 5.225 0 40 DKAB Clc1nc(-c2cccnc2)nc2sc(-c3ccccc3)cc12 4205076 NIIDBNGUIBYDBW-UHFFFAOYSA-N 323.808 5.074 0 40 DKAB CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1 31157863 UFMJCOLGRWKUKO-UTOQUPLUSA-N 316.485 6.284 0 40 DKAB endogenous,in-man Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1 216915882 JIFRDJDVXDKOJF-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cccc(OCc2ccccc2)c1 394781551 LVPNBOROUWRIPY-GOSISDBHSA-N 310.437 5.665 0 40 DKAB Cc1ccc2oc(-c3ccc(Cl)cc3Cl)cc(=O)c2c1 521457 YYOFLLIVYCQOTK-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic O=C(Nc1cccc(Cl)c1F)c1cc2cc(Cl)ccc2o1 8016303 ADODJISEJOAMHM-UHFFFAOYSA-N 324.138 5.131 0 40 DKAB Clc1ccc(NC2=Nc3ccccc3SC2)cc1Cl 27027861 UKPRVRQHVSOGHO-UHFFFAOYSA-N 309.221 5.241 0 40 DKAB CC[C@H](C(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 324099072 LBMGNCVNMUQGHF-NRFANRHFSA-N 316.400 5.855 0 40 DKAB c1ccc(-c2csc3ncnc(NC4CCCCC4)c23)cc1 66567 ZZQZIWHZWWSACF-UHFFFAOYSA-N 309.438 5.103 0 40 DKAB Cc1c(C)c2c(cc(C)c3c(-c4ccccc4)coc32)oc1=O 488503 CDWCZADTJJXCQT-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic CCSc1ccc(Sc2ccc(SCC)s2)s1 2425612 UOVRIBRKRLFJAQ-UHFFFAOYSA-N 318.579 6.185 0 40 DKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 4666387 SPDFMTNWIZYHPL-KRWDZBQOSA-N 323.480 5.751 0 40 DKAB Clc1ccc(CNc2ccc3ccccc3c2)c(Cl)c1 5900337 UPVXVMPBWMAAEF-UHFFFAOYSA-N 302.204 5.759 0 40 DKAB O=C(/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1 7814267 CJEMXHSEOHUXKO-CCEZHUSRSA-N 315.372 5.131 0 40 DKAB C[C@@H](NCc1ccc(OCc2cccs2)cc1)c1ccccc1 8535335 CUZNKDMHRLOKBB-MRXNPFEDSA-N 323.461 5.178 0 40 DKAB COc1ccc(-n2c(-c3ccc(C)cc3)nc3ccccc32)cc1 73739955 RVDQPEIZKHMUEP-UHFFFAOYSA-N 314.388 5.010 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 254878006 RKBPEQSOVNNOBO-HEHGZKQESA-N 307.821 5.247 0 40 DKAB CCCC(CCC)C(=O)c1ccc(Br)c(Cl)c1 575362205 NJOSIKWTYINIJM-UHFFFAOYSA-N 317.654 5.502 0 40 DKAB Cc1ccc(Sc2nccc(-c3ccc(Cl)cc3)n2)cc1 1402082 PBPXLWPKUMWDNG-UHFFFAOYSA-N 312.825 5.257 0 40 DKAB Cc1ccc(CCC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 2517504 XCAHLYBIMSEICF-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Fc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc1 4936340 BGLROEQCXZTUFA-NRFANRHFSA-N 316.379 5.181 0 40 DKAB Cc1ccccc1[C@@H](C)NC(=S)Nc1ccc(C(C)C)cc1 16241007 GTBCCBSRMJXBTK-OAHLLOKOSA-N 312.482 5.166 0 40 DKAB On1c(-c2cccs2)nc(-c2ccccc2)c1-c1ccccc1 16491922 KOAASSVYSNOSGZ-UHFFFAOYSA-N 318.401 5.183 0 40 DKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccc(Cl)c1 19075095 GGMPYRDGRXAKHZ-UHFFFAOYSA-N 319.791 5.164 0 40 DKAB COc1ccc2cc(C(=O)c3cccc4ccccc34)ccc2c1 95917110 MIFSQHWVQUUGEF-UHFFFAOYSA-N 312.368 5.233 0 40 DKAB Cc1ccc2oc(-c3ccc(OCc4ccccc4)cc3)nc2c1 202533442 MLTOTZSUHFKEJB-UHFFFAOYSA-N 315.372 5.382 0 40 DKAB CCc1nc(SCc2ccccc2)c2oc3ccccc3c2n1 2423327 FDGHMIACERVPIE-UHFFFAOYSA-N 320.417 5.231 0 40 DKAB Cc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1 3309217 VZYBAXHMMRETIA-UHFFFAOYSA-N 317.417 5.410 0 40 DKAB Cc1cccc(Nc2nc(C)nc3sc4c(c23)CCCCC4)c1 7813484 YMEJBKYWIBGZSX-UHFFFAOYSA-N 323.465 5.321 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1cc(C(C)C)nc2ccccc12 8312808 OIFDPOFGXKLFAM-UHFFFAOYSA-N 322.383 5.058 0 40 DKAB Clc1ccc(-c2csc(NCc3ccccc3)n2)s1 12600307 XEOBLBOSYKWUQD-UHFFFAOYSA-N 306.843 5.137 0 40 DKAB C[C@H]1C=C[C@@H](C)c2c(-c3ccccc3)oc(-c3ccccc3)c21 16955406 NOPRCCNEWZCJGU-IYBDPMFKSA-N 300.401 6.390 0 40 DKAB Oc1ccc(Nc2nc(-c3cccc4ccccc34)cs2)cc1 27529756 JHLZNMDSEYJFOZ-UHFFFAOYSA-N 318.401 5.413 0 40 DKAB Cc1cc(C)c2nc(-c3cc(Cl)ccc3Cl)sc2c1 73635591 WJBPRFKYBXBGHQ-UHFFFAOYSA-N 308.233 5.887 0 40 DKAB CCCCN(c1ccccc1)c1cc(Br)ccc1F 95915634 HUSUQGIJPUDAOE-UHFFFAOYSA-N 322.221 5.526 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(F)cc(Cl)c1 95916227 WIIPFZPOZBGZKS-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB CCOc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 95917322 PZLFXMHUPYMDHJ-UHFFFAOYSA-N 318.372 5.109 0 40 DKAB O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c2cc(Cl)ccc12 199721474 ZGSYCLGUWMAJRU-UHFFFAOYSA-N 323.701 5.071 0 40 DKAB Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 225053245 IISIJMHWYFXEBY-UHFFFAOYSA-N 315.372 5.455 0 40 DKAB C[C@@H](CC(=O)c1ccc(Cl)cc1C(F)(F)F)CC(C)(C)C 575360760 HXHTYZXAEBVZFK-JTQLQIEISA-N 320.782 6.004 0 40 DKAB Cc1cc(-c2cnc(-c3ccc(Cl)cc3)s2)ccc1Cl 31913 HRGYBFGLLQCJJP-UHFFFAOYSA-N 320.244 6.092 0 40 DKAB CNc1c(Cl)cc(/C=C2\C=Cc3ccccc32)cc1Cl 1708152 WTUYNYKXRZHNBX-MDWZMJQESA-N 302.204 5.603 0 40 DKAB Cc1ccc(C)c(CSc2ncnc3c2oc2ccccc23)c1 2722817 YCBWHBFWKXUWKU-UHFFFAOYSA-N 320.417 5.285 0 40 DKAB CC[C@H]1CCCCN1c1nc(-c2cccs2)nc2ccccc12 3404973 RNWUHKSCWJVERS-AWEZNQCLSA-N 323.465 5.127 0 40 DKAB Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C)o2)cc1C 6208012 ABGLQJLDTAMKKA-UHFFFAOYSA-N 305.377 5.124 0 40 DKAB CC1=CC[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C1 31622577 JLHCRFDMFTUIMQ-OGNRNXDYSA-N 302.502 5.336 0 40 DKAB in-vitro CCCCC/C=C/C[C@H](O)/C=C/C=C/C/C=C/CCCC(=O)O 33838754 ZNHVWPKMFKADKW-XMWPZNECSA-N 320.473 5.188 0 40 DKAB in-vitro COc1ccc(-c2cnc(SC(C)C)n2-c2ccccc2)cc1 44085327 MFECDHZWDQHKJQ-UHFFFAOYSA-N 324.449 5.048 0 40 DKAB Cc1ccc2oc(-c3ccc(Cl)cc3Br)nc2c1 73638150 HKQHPIZRDHPAAR-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB C[C@@]1(c2ccccc2)C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104327005 YDNGYBJGYXNFLG-IHRRRGAJSA-N 322.062 5.396 0 40 DKAB O=C(Nc1ccccc1)c1sc2cccc(Cl)c2c1Cl 297576 LLQNUMZHKGBSRJ-UHFFFAOYSA-N 322.216 5.460 0 40 DKAB CCCCCC[C@H](CCCC)COC(=O)c1ccc(Cl)cc1 5524269 ZZUQMPIPBWUMQM-INIZCTEOSA-N 324.892 6.274 0 40 DKAB CC[C@H](C)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 6366367 HDCAHZHFAZNAJG-VOMSXAGXSA-N 324.855 5.906 0 40 DKAB CSc1cccc(NC(=S)Nc2ccc(C)c(Cl)c2)c1 16212247 YMXXXSWSYMELES-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1[nH]c2ccccc2c1Cl 40143540 XFZUIZKXCFXTDI-UHFFFAOYSA-N 319.191 5.035 0 40 DKAB Cc1ccc(-c2nc3ccccc3n2-c2cc(C)cc(C)c2)cc1 73740036 RCUGOCFPYHXECO-UHFFFAOYSA-N 312.416 5.618 0 40 DKAB Clc1cccc(COc2ccc(CNc3ccccc3)cc2)c1 106976920 ZIHUZCFIGSNZCW-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Clc1ccc2[nH]c(C(c3ccccc3)c3ccccc3)nc2c1 226236459 IKSGXUWOMSPHES-UHFFFAOYSA-N 318.807 5.397 0 40 DKAB CCCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260613089 CQMQKUALVLLRQM-WBMJQRKESA-N 323.864 5.076 0 40 DKAB CCCCCCc1ccc(C(=O)COCc2ccccc2)cc1 382697270 LNGJUTLIKXTLPK-UHFFFAOYSA-N 310.437 5.209 0 40 DKAB Fc1ccc(SCSc2ccc(F)c(F)c2)cc1F 2362803768 ILGGJYICFHHPMK-UHFFFAOYSA-N 304.333 5.085 0 40 DKAB Clc1ccc2c(c1Cl)Oc1c(ccc(Cl)c1Cl)O2 2569337 WELWFAGPAZKSBG-UHFFFAOYSA-N 321.974 6.198 0 40 DKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[C@@H](C)c1ccccc1 3845779 IYJGFAJKVHCJFH-OGWHTMIXSA-N 302.458 5.184 0 40 DKAB CCC[C@@H]1CC[C@H](c2ccc(-c3ccc(CC)cn3)cc2)C[C@@H]1C 4560896 PTYQVHLQFUQIHE-KPLVRAHFSA-N 321.508 6.631 0 40 DKAB Cc1ccc(C)c(NC(=O)Cc2coc3ccc(C(C)C)cc23)c1 6809863 UFCSUWULDZDAJE-UHFFFAOYSA-N 321.420 5.354 0 40 DKAB C[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 7780571 UIIBMNHIJKJJIH-JTQLQIEISA-N 305.855 5.803 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 16428477 RKBPEQSOVNNOBO-XJKCOSOUSA-N 307.821 5.247 0 40 DKAB CCc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 73639133 NMQXTIPXTRPIER-UHFFFAOYSA-N 307.780 5.864 0 40 DKAB Fc1ccc(CSc2ccc(F)c(Cl)c2)c(Cl)c1 95733312 NIHOSXURPWHGLU-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CC[C@@H](N[C@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 95983701 ICEOCUNRNWTVGU-SJLPKXTDSA-N 321.468 5.419 0 40 DKAB C[C@@H]1C[C@@H]2C=CC=C[C@@H]2[C@@H]1[Si](C)(C)[C@@H]1[C@H](C)C[C@@H]2C=CC=C[C@@H]21 200308055 ODRYYHRHEZWIFE-PSGZAVAVSA-N 324.584 6.232 0 40 DKAB Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(Cl)cc12 57937 FIMCIEFQRILYPW-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic C1=C(c2cccs2)Oc2ccccc2[C@@H]1Cc1ccccc1 975676 DUYCOBGDFGFUDH-MRXNPFEDSA-N 304.414 5.508 0 40 DKAB CC(C)(C)CC(=O)c1ccc(CC(C)(C)C)cc1CC(C)(C)C 2187146 LZCOISOZBZLCDQ-UHFFFAOYSA-N 316.529 6.483 0 40 DKAB Clc1ccc([C@@H]2SC2(c2ccccc2)c2ccccc2)cc1 4128634 FSXVXTPHBUZMBR-IBGZPJMESA-N 322.860 6.072 0 40 DKAB CCCCC/C(=C/c1ccccc1)[C@@H]1O[C@H](C)CC(C)(C)O1 4802047 AVYXZYICPIYCHB-KKJHOPATSA-N 302.458 5.580 0 40 DKAB Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 6260300 JQZIHGZZRKWKPT-UHFFFAOYSA-N 305.352 5.053 0 40 DKAB CSc1ccc(NC(=O)c2cc3c(F)cccc3s2)cc1 9951313 HGNVBOCXKVYPPU-UHFFFAOYSA-N 317.410 5.015 0 40 DKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)c1 14258057 IOJPJTQEUJMYKI-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Cc1ccc(N[C@H]2CCCc3c2[nH]c2ccc(Cl)cc32)cc1 36422323 NZIDKQYZUMXIPG-SFHVURJKSA-N 310.828 5.619 0 40 DKAB CSc1cccc(NC(=S)Nc2c(C)cccc2Cl)c1 71761386 JECWGOYCJCMDPM-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C 118927275 ADWMRAPVLFFQCU-MQWPULPWSA-N 318.501 5.351 0 40 DKAB CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc2c(c1)CCCC2 223134256 SNLLWGYVLXXMER-OAQYLSRUSA-N 321.464 5.063 0 40 DKAB COc1ccc2c(c1)OC(C)(C)[C@H]1CC[C@H](c3ccccc3)O[C@H]21 257219486 DGYAMELBBUAGJS-NLWGTHIKSA-N 324.420 5.075 0 40 DKAB Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 119393 ZQBBGETVLPFVHV-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB O=C(Nc1ccc(F)cc1)N(c1ccccc1)c1ccccc1 152059 JOTQCMDFFHNYOM-UHFFFAOYSA-N 306.340 5.196 0 40 DKAB O=C(O)C[C@@H]1c2ccc3ccccc3c2CC[C@H]1c1ccccc1 1599983 MDNNIXBDLRFUEB-RXVVDRJESA-N 316.400 5.128 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1ccccc1C(F)(F)F 2517244 KBYRWIKYZCJEQB-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1Cl 3342661 QATJNMZISMPAMG-UHFFFAOYSA-N 321.232 5.509 0 40 DKAB Cc1cccc2c1N[C@@]1(c3ccccc3)CCC[C@H]3CCCC[C@@]231 4114295 NWONNNQBPGVKJU-YFXJRYMSSA-N 317.476 5.928 0 40 DKAB CCCCC[C@H]1CCCc2c1[nH]c1cc(Cl)ccc1c2=O 5633953 NDXQFDNBHFNZBC-LBPRGKRZSA-N 303.833 5.182 0 40 DKAB Cc1cccc2sc(-c3cc(Cl)c(N)c(Cl)c3)nc12 45946674 RMNVVKVTWFRYQA-UHFFFAOYSA-N 309.221 5.161 0 40 DKAB CCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1 59157112 IZQPXKDLSVKAMJ-UHFFFAOYSA-N 318.382 6.455 0 40 DKAB Cc1ccc2nc(-c3ccc(O)cc3)cc(-c3ccccc3)c2c1 96300086 KUJWFPYOQQISGS-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB CCCC(CCC)C(=O)c1ccc(OCc2ccccc2)cc1 382702883 PVWMYLFGKQWTGV-UHFFFAOYSA-N 310.437 5.665 0 40 DKAB O=C1O/C(=C\c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2077462 ZWKTXOMILOOMFJ-SILNSSARSA-N 324.379 5.195 0 40 DKAB Cc1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1C 2665262 KPPJCFOEKKFURZ-UHFFFAOYSA-N 315.416 5.147 0 40 DKAB Clc1ccc(-c2noc(-c3cc4ccccc4s3)n2)cc1 12886363 BLCLHPJKSKCYDO-UHFFFAOYSA-N 312.781 5.272 0 40 DKAB CN(C(=O)Oc1ccc2ccccc2c1Cl)c1ccccc1 26571146 DPLDSWNMYDFAIX-UHFFFAOYSA-N 311.768 5.128 0 40 DKAB CC(C)C[C@@H](N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1 39391133 AYHHTXUMSBRQFM-MRXNPFEDSA-N 314.300 5.391 0 40 DKAB CC(C)(C)c1ccc(OCCC2CCNCC2)c(C(C)(C)C)c1 42770466 LVWLFCOQUZXELJ-UHFFFAOYSA-N 317.517 5.050 0 40 DKAB Fc1cccc(Cl)c1CSc1nccc2ccccc12 85565137 FZJDJJQEJPMRHY-UHFFFAOYSA-N 303.789 5.320 0 40 DKAB CSc1ccccc1CCC(=O)c1ccc(Cl)cc1F 2516630 PPHXKUONVFDFLH-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB Cc1ccc(N[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1C 3173521 OJFXMBGDTBSHDI-FQEVSTJZSA-N 309.733 5.271 0 40 DKAB CCc1ccc(O[P@@](C)(=O)Nc2cccc(Cl)c2)cc1 4119558 BOFFURHZIBMPSE-HXUWFJFHSA-N 309.733 5.216 0 40 DKAB CCCCOc1cccc(C(=O)Nc2cccc3ccccc23)c1 5420738 HYKIUBPDOOEQSV-UHFFFAOYSA-N 319.404 5.271 0 40 DKAB Cc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 51354162 VWANTBFDSRXQSO-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB CC(C)c1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95917071 MITRULVBTIUXJT-UHFFFAOYSA-N 300.401 5.708 0 40 DKAB CCCC/C=C/CCCCCCCC/C=C\CCCC(=O)O 167350073 WNCXYEKUZJPVOH-ZMHWZQNNSA-N 308.506 6.665 0 40 DKAB Cc1ccc2nc(CCc3nc4ccc(C)cc4s3)sc2c1 216740207 NJSYPKYEANVHNX-UHFFFAOYSA-N 324.474 5.308 0 40 DKAB CC(C)(C)c1ccc(Oc2ncnc3c2oc2ccccc23)cc1 3339875 PVQMGZLMBAMMPN-UHFFFAOYSA-N 318.376 5.466 0 40 DKAB CC1(C)[C@@H](C(=O)c2ccccc2)CC[C@@]1(C)C(=O)c1ccccc1 3845921 VSSQZOJJQVIVRA-GCJKJVERSA-N 320.432 5.195 0 40 DKAB biogenic Clc1ccc(N2N=C(c3ccccc3)[C@@H]3CCCC[C@@H]32)cc1 4146965 ALUWDEKZYMRAJD-MSOLQXFVSA-N 310.828 5.123 0 40 DKAB Cc1cccc(Oc2ncnc3oc(-c4ccccc4)cc23)c1C 6924594 YCJSWRJJVXCMCT-UHFFFAOYSA-N 316.360 5.299 0 40 DKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1 8429031 FQRMBFQIQQBFDN-INIZCTEOSA-N 313.466 5.023 0 40 DKAB C[C@H](NCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 8497334 VZUFXQREFQDFKN-GOBPUOAWSA-N 303.877 5.035 0 40 DKAB Cc1ccc(NC(=O)N2c3ccccc3[C@@H](C)CC2(C)C)cc1 16293077 UAXFELHXKQICFJ-HNNXBMFYSA-N 308.425 5.319 0 40 DKAB CCCCCCOc1ccc(C=O)c(OCCCCCC)c1 19075616 VUNLWUXNNROJPX-UHFFFAOYSA-N 306.446 5.417 0 40 DKAB O=C1[C@@]2(CCC[C@]13C[C@@H]3c1ccccc1)C[C@@H]2c1ccccc1 51330232 HERAKZWCCNYPAM-CZAYHTPWSA-N 302.417 5.087 0 40 DKAB CC1(C)CCC(C)(C)[C@H]2C[C@@H]3[C@@H](C[C@@H]21)C(C)(C)CCC3(C)C 104084086 LORJEADLZBAUQY-BALXVJCKSA-N 304.562 6.937 0 40 DKAB CCCC1CCC(C2CCC(c3ccc(Cl)cc3)CC2)CC1 138442252 FQJHIVLPDQLNAL-UHFFFAOYSA-N 318.932 7.220 0 40 DKAB Cc1cccc(C)c1NC(=O)CCc1c(Cl)cccc1Cl 225344004 IJFSHXJNTXKTLI-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CC(C)c1ccc(C(=O)n2c3c(c4ccccc42)CCCC3)cc1 227158220 JEKQXYHQJIHFQE-UHFFFAOYSA-N 317.432 5.332 0 40 DKAB C[C@H]1C(Cl)(Cl)[C@]1(C)/C=C/[C@@H]1C(C)(C)C1(Cl)Cl 1699768 VCDQRKTVZNZMPA-ZTBVACLOSA-N 302.072 5.202 0 40 DKAB OC1(c2cccc3ccccc23)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4760469 NVEZUGIDBGDULK-RTVHVFRHSA-N 320.476 5.654 0 40 DKAB Cc1ccc2nc(SCc3c(C)c(C)cc(C)c3C)[nH]c2c1 5818415 BCFOIEIEJAGGLV-UHFFFAOYSA-N 310.466 5.397 0 40 DKAB Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1C 6809864 OLWGUCISXOHTSY-UHFFFAOYSA-N 321.420 5.354 0 40 DKAB CC1=C(c2ccccc2)[C@]1(Cc1ccccc1C)c1ccccc1 8385036 HZDDXMSZYMQOIZ-DEOSSOPVSA-N 310.440 5.963 0 40 DKAB Cc1ccc(C)c(O[C@@H](C)CNc2cc(Cl)ccc2Cl)c1 19738056 BAEVJAJRNLMEEK-ZDUSSCGKSA-N 324.251 5.490 0 40 DKAB Cc1ccc2nc(-c3ccc(Br)c(Cl)c3)oc2c1 57351599 ZYOREKCTPHGANG-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB Cc1ccc2nc(-c3ccc(-c4ccc(Cl)cc4)o3)[nH]c2c1 85345299 MUUVBKXEFVPMQZ-UHFFFAOYSA-N 308.768 5.452 0 40 DKAB CCCCC/C=C/C=C/[C@H](O)C/C=C/C/C=C\CCCC(=O)O 150373560 GCZRCCHPLVMMJE-MOCJTNDKSA-N 320.473 5.188 0 40 DKAB CC(C)c1ccccc1NC(=S)N[C@H]1CCCc2ccccc21 3325913 JEXPOMGUIQSBSC-IBGZPJMESA-N 324.493 5.174 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc([C@@H]2C[C@H]2C)o1 32836480 SFZZQSQOGGVROZ-RMPFSWKXSA-N 309.409 5.178 0 40 DKAB c1ccc2c(c1)C1c3ccccc3C2[C@@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21 104231784 BXHAFHPICZYVDS-DLDWUFQQSA-N 322.407 5.336 0 40 DKAB C[C@@H](CC(=O)c1ccc(SC(F)(F)F)cc1)CC(C)(C)C 575361042 OXHCOFRXLDJFDT-NSHDSACASA-N 318.404 5.944 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 281305 GNBZETHDOANJLB-UHFFFAOYSA-N 316.429 6.015 0 40 DKAB Fc1ccc(CSc2nc3ccccc3s2)c(Cl)c1 6238122 AHIAWNNJHORHBX-UHFFFAOYSA-N 309.818 5.381 0 40 DKAB Cc1cc(C)cc(COc2ccc(C(=O)c3ccccc3)cc2)c1 6839743 LKMNYYCDMPDROW-UHFFFAOYSA-N 316.400 5.113 0 40 DKAB Clc1ccc(-c2ccc(CNC3CCCCC3)o2)c(Cl)c1 7538708 VEWPIHMHZVNBCW-UHFFFAOYSA-N 324.251 5.676 0 40 DKAB Cc1c(C(F)(F)F)cc(C(F)(F)F)c(C)c1Br 68591199 UXVNNQLGNQHSAV-UHFFFAOYSA-N 321.058 5.104 0 40 DKAB CCCCN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217246 YSTWDYYJOKEDRX-GOSISDBHSA-N 318.530 5.443 0 40 DKAB CCCC(CCC)C(=O)c1cc(C(F)(F)F)ccc1OC 575360459 HNMOFZBOIXJFOW-UHFFFAOYSA-N 302.336 5.113 0 40 DKAB CCc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 73624 ASRJRLAOBIIWRZ-UHFFFAOYSA-N 314.841 5.770 0 40 DKAB Cc1ccc(Cl)c(O[P@@](C)(=O)Nc2ccc(F)cc2)c1 203282 CKFYCOYDCFPYKF-HXUWFJFHSA-N 313.696 5.101 0 40 DKAB C=CC(=O)N1c2ccc(C)cc2[C@@](C)(c2ccccc2)CC1(C)C 2285759 UXZYTKFFXUJDNS-JOCHJYFZSA-N 319.448 5.002 0 40 DKAB Clc1ccc(C2=NO[C@H]3CCCCCCCCCC[C@@H]23)cc1 3849381 YINZGKCVJZDZIM-MSOLQXFVSA-N 319.876 5.974 0 40 DKAB biogenic CC[C@H](C)c1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1 4298951 BDIALNBTRJEFHG-LBPRGKRZSA-N 317.454 5.076 0 40 DKAB Cc1cc(C)c(NC(=O)Nc2cccc3ccccc23)c(Cl)c1 6280450 UOAGGPHLZQIHDS-UHFFFAOYSA-N 324.811 5.754 0 40 DKAB Clc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 14193324 SGIGHXSCVDQQQZ-UHFFFAOYSA-N 321.851 5.542 0 40 DKAB CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCCCC(=O)O 15149600 IQTLUAOJSNPZIR-QOLSVTOYSA-N 324.505 5.876 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)C1(c2ccccc2)CCCC1 96652313 FUKVDCHYVMBGBV-UHFFFAOYSA-N 321.464 5.569 0 40 DKAB Cc1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1 226294906 JHLXREPURJKNEI-UHFFFAOYSA-N 315.372 5.382 0 40 DKAB CC(C)C(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1 575243065 OZEJQDFKWAHGHL-UHFFFAOYSA-N 315.416 5.995 0 40 DKAB Cc1sc2ncnc(Oc3cccc(C(F)(F)F)c3)c2c1C 87861 NXDGCXPYDMBVNI-UHFFFAOYSA-N 324.327 5.119 0 40 DKAB Cc1cccc(C)c1N[P@@](C)(=O)Oc1ccc(C(C)C)cc1 1268676 IQUYFJBVDGSAJR-QFIPXVFZSA-N 317.369 5.741 0 40 DKAB FC(F)(F)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1 2568895 MKHKYTBGLYTLSG-UHFFFAOYSA-N 304.233 5.315 0 40 DKAB Cc1ccc(SC(=O)Cc2coc3c(C)c(C)ccc23)cc1 8869265 LZQYFOGBENWGPY-UHFFFAOYSA-N 310.418 5.219 0 40 DKAB c1ccc(C(NCc2cccc3cccnc23)c2ccccc2)cc1 14901495 USPIOQMINSRQNR-UHFFFAOYSA-N 324.427 5.114 0 40 DKAB CC(C)c1ccccc1NC[C@@H](C)Oc1ccccc1Cl 19738324 CPWAFZDJTJMIQR-CQSZACIVSA-N 303.833 5.343 0 40 DKAB CCCCCCc1ccc(C(=O)CCCCC(=O)OCC)cc1 43214337 BXJNWKJGMADWIW-UHFFFAOYSA-N 318.457 5.116 0 40 DKAB Cc1ccc2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1 57352871 CYHUZGILJUDKGP-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1F 95916056 FQZIVJJNPPIYFN-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB CCCCc1ccc(NC(=O)c2cccc3c2CCCC3)cc1 98073363 PNXXAZXMKXMPDI-UHFFFAOYSA-N 307.437 5.160 0 40 DKAB Cc1ccc(C)c(NC(=O)C2[C@@H]3CCC[C@@H]2C3c2ccccc2)c1 100547410 NMQYKJQTOYRUHG-IGBVOLGGSA-N 319.448 5.072 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 579650 GWRWCXOUUZPXHS-NSHDSACASA-N 322.235 5.759 0 40 DKAB CN(Cc1ccccc1)[C@@H](OCc1ccccc1)c1ccccc1 1666032 YKXPSCPGBYESAP-QFIPXVFZSA-N 317.432 5.034 0 40 DKAB C1CSCCSCCCS[C@@H]2CCCC[C@@H]2SC1 18057748 FXFGLYRNCVPDND-OKILXGFUSA-N 322.630 5.024 0 40 DKAB CSc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1 44845111 WSEMDEAKJJSJQR-UHFFFAOYSA-N 306.818 5.014 0 40 DKAB COc1ccc(Nc2nc(-c3cc(C)ccc3C)c(C)s2)cc1 274513 AACTVWSXEXJWRJ-UHFFFAOYSA-N 324.449 5.488 0 40 DKAB CCCc1nc2ccccc2n1Cc1cccc2ccccc12 1006278 KNPROBZVWPBQGE-UHFFFAOYSA-N 300.405 5.190 0 40 DKAB CCOc1ccc(NC(=O)Nc2cc(C(C)C)ccc2C)cc1 1677892 ZYDWOONFLRQTIK-UHFFFAOYSA-N 312.413 5.161 0 40 DKAB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 4611171 OQUHWVCXUQOBQD-CYBMUJFWSA-N 308.208 5.126 0 40 DKAB O=C(CCC1CCCCC1)Nc1ccc2c(c1)Cc1ccccc1-2 16524054 FTQBLPWENBUNTR-UHFFFAOYSA-N 319.448 5.557 0 40 DKAB Clc1ccc(-c2nc3c(Cl)cccc3s2)cc1Cl 45920942 LRPSGAJRWGPCCA-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB Cc1c(Cl)cccc1-c1nc2cc(-n3cccc3)ccc2o1 216743305 WYDINYUNWXXDBE-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1cc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1 120686 TVXUYBRNZRXMCQ-UHFFFAOYSA-N 302.299 5.306 0 40 DKAB CCCCC[C@H](C)NC(=O)c1sc2ccccc2c1Cl 2751617 NSYSDGIMZDIBGL-NSHDSACASA-N 309.862 5.253 0 40 DKAB Cc1cc(C)c2sc(NCc3cccc(Cl)c3)nc2c1 3354352 XIURAWPYPODTLP-UHFFFAOYSA-N 302.830 5.179 0 40 DKAB CCCCc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4611476 SJGYANSDLNUOEK-UHFFFAOYSA-N 311.469 5.184 0 40 DKAB CCCCCC1OC(CCCCC)OC(CCCCC)O1 5734611 DWHYTUCIGWHOBO-UHFFFAOYSA-N 300.483 5.769 0 40 DKAB CCCCCCNCc1ccc(-c2cccc(Cl)c2C)o1 7261061 YLWSIPURPIJFHR-UHFFFAOYSA-N 305.849 5.578 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CC1(Cl)Cl 7668805 VSIMYEHSYRNTSV-ZDUSSCGKSA-N 314.256 5.066 0 40 DKAB Clc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1 33249124 KGBVQPQYROHSDJ-JXMROGBWSA-N 304.780 5.540 0 40 DKAB c1ccc(-c2nc(C34CC5C[C@H](CC[C@@H](C5)C3)C4)cs2)cc1 100739264 ZUOQJSAAALVSBB-OMMUHCLJSA-N 309.478 5.668 0 40 DKAB Cc1cc(C)c([C@@H](C)NC(=O)Nc2cccc(Cl)c2)cc1C 223488373 WEQAFYTUHWLHJO-CQSZACIVSA-N 316.832 5.148 0 40 DKAB FC(F)(F)c1nc(Oc2ccc(Cl)cc2)c2ccccc2n1 1387543 XJUFJGYNNYGMJY-UHFFFAOYSA-N 324.689 5.094 0 40 DKAB Cc1ccc(C(c2ccc(C)o2)c2ccc(-c3ccccc3)o2)o1 3848495 RSTRPAREOJRQJK-UHFFFAOYSA-N 318.372 5.930 0 40 DKAB biogenic CC(C)(C)CC(C)(C)NCc1ccc(-c2ccccc2F)o1 6857412 BEQOCBYADZKBOR-UHFFFAOYSA-N 303.421 5.390 0 40 DKAB CC(C)(C)NCc1c(OCc2ccccc2)ccc2ccccc12 6882489 ADLUVFZSVXHJTD-UHFFFAOYSA-N 319.448 5.307 0 40 DKAB CC[C@H](C)[C@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 12745126 ZUTDMFDOKVEPBE-SJCJKPOMSA-N 319.807 5.248 0 40 DKAB CC(C)c1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 72331409 SFWAXFLGRGQNMP-UHFFFAOYSA-N 322.235 5.047 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 383658 NMTOROMIRHNYSC-LLVKDONJSA-N 322.235 5.759 0 40 DKAB Cc1cc2ccccn2c1C(=O)c1ccc(-c2ccccc2)cc1 3193692 OWTUQYPKIKVICK-UHFFFAOYSA-N 311.384 5.146 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1cccc(Cl)c1 35193754 JGIQJLMHIJMRMD-UHOFOFEASA-N 309.837 5.349 0 40 DKAB Clc1cccc(-c2nc3cccc(Cc4ccccc4)c3o2)c1 57352428 AUMCVMFXUMNNQE-UHFFFAOYSA-N 319.791 5.739 0 40 DKAB CCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl 409114637 ITMZCZCOQOHVLZ-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB CCCC(CCC)C(=O)c1ccc(SC(F)(F)F)cc1 575361338 XTWYQDFPVCREHA-UHFFFAOYSA-N 304.377 5.698 0 40 DKAB CC(C)(C)c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 3363299 KANQTAWSTLOZQQ-UHFFFAOYSA-N 312.800 5.355 0 40 DKAB Cc1cc(C)c(NC(=O)c2c(F)cccc2Cl)c(Cl)c1 3409892 YNBHAJHMFIBLEG-UHFFFAOYSA-N 312.171 5.002 0 40 DKAB CCCCC/C(=C\c1ccccc1)C1OCC(C)(CCC)CO1 4802046 OTXNWUUFSHHTNA-XDJHFCHBSA-N 316.485 5.830 0 40 DKAB CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CC=CC4)[C@H]3CC[C@]12C 4896200 IIDSAEGQORVCEZ-AGRFSFNASA-N 314.469 5.191 0 40 DKAB Cc1c(C(C)(c2ccccc2)c2ccccc2)[nH]c2ccccc12 4896416 SVLJSJMTECPIBH-UHFFFAOYSA-N 311.428 5.831 0 40 DKAB CCCCCCP(=O)(CCCCCC)C1CCCCC1 5215426 SXNHVRVUGYTRGR-UHFFFAOYSA-N 300.467 6.843 0 40 DKAB CC(=O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1 5726085 IATCHRJAGTXYHW-UHFFFAOYSA-N 323.417 5.080 0 40 DKAB c1nc(NC2CCCCCC2)c2c3c(sc2n1)CCCCC3 6930747 BNTNAOQAGAFORE-UHFFFAOYSA-N 315.486 5.095 0 40 DKAB CN(C(=O)N1c2ccccc2Sc2ccccc21)C1CCCC1 20105370 ZMWFTDWDBHAOPZ-UHFFFAOYSA-N 324.449 5.284 0 40 DKAB CC[C@H](C(=O)c1ccc(SC(F)(F)F)cc1)c1ccccc1 575361118 QZEKEBNZQQPYGY-HNNXBMFYSA-N 324.367 5.675 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3cccs3)c(C)c2)cc1 323554 YTYFKCVCTMCULJ-UHFFFAOYSA-N 308.402 5.251 0 40 DKAB CCCCN(CCCC)C(=O)c1cc(Cl)ccc1Cl 2738403 PJPMRZHWPFCPTB-UHFFFAOYSA-N 302.245 5.036 0 40 DKAB CCCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 4075795 SWRVGRFTEGHYCV-UHFFFAOYSA-N 322.433 5.216 0 40 DKAB Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1 4343595 KYOCVHUMALHRJT-UHFFFAOYSA-N 309.459 5.571 0 40 DKAB Cc1ccc(N[P@@](C)(=O)Oc2cc(C)ccc2Cl)cc1 5341557 GBIMYPKMKAUZFH-FQEVSTJZSA-N 309.733 5.271 0 40 DKAB Cc1cccc(NC(=O)CSCc2cccc3ccccc23)c1 19647344 GQOOBJITGDSWOU-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB Clc1ccc(Cl)c(-c2csc(-c3cccnc3)n2)c1 1748795 HFMKIILNZCSVQO-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB 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 4100745 XJBMGBWQXGCCNJ-PXQJOHHUSA-N 316.485 5.271 0 40 DKAB CC[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4403823 BOZVXNYLOGJCKG-KRFUXDQASA-N 304.474 5.430 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 5673057 JNPJCMUFGSURQF-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB Brc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 39212948 DJDYQGIUDXFEBG-UHFFFAOYSA-N 323.193 5.146 0 40 DKAB Cc1ccc(-c2nc3sc(C4CCCCC4)nn3c2C)cc1 40963767 SNDMFSSOHWHSCI-UHFFFAOYSA-N 311.454 5.122 0 40 DKAB Cc1ccc(C)c(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c1 44904590 ZYPYLPMHPGIYLY-KRWDZBQOSA-N 323.480 5.021 0 40 DKAB CC(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)cc1 71978265 DGWXSBHCQFUMHT-UHFFFAOYSA-N 323.827 5.170 0 40 DKAB CCOP(=O)(Cc1csc2ccc(Cl)cc12)OCC 72482105 CJICNRBXVDUWOQ-UHFFFAOYSA-N 318.762 5.321 0 40 DKAB Cc1cc2oc(=O)cc(-c3oc4ccccc4c3C)c2cc1C 347092 GORSZFHJMUAKBJ-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic CCCCN(CCCC)C(=S)N(CCCC)CCCC 4428643 AWNKVZGUFIUNQQ-UHFFFAOYSA-N 300.556 5.076 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 5591119 YFIXTJYYVOVWAR-VIFPVBQESA-N 322.663 5.802 0 40 DKAB CCCCCOc1ccc(Oc2ncnc3sccc23)cc1 6602571 HFIVYYFKLAADNR-UHFFFAOYSA-N 314.410 5.053 0 40 DKAB Cc1ccccc1NC(=O)Cc1coc2ccc3ccccc3c12 6868429 NOYLQJICUXFPME-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB CC[C@H](C)c1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 33327199 JEJUSHDHYMFNTN-LBPRGKRZSA-N 314.816 5.309 0 40 DKAB Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 51354533 ZYTKFHWLWJVYHK-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCCCCCc1nc2cscc2nc1CCCCCC 72194473 GREOMDOYASBWBL-UHFFFAOYSA-N 304.503 5.937 0 40 DKAB Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 95916416 AVQKBOUUMZSAMO-UHFFFAOYSA-N 306.792 5.546 0 40 DKAB Cc1c(Cl)cccc1NC(=O)CCc1cccc2ccccc12 222662397 DWYAAZLKVRDITE-UHFFFAOYSA-N 323.823 5.373 0 40 DKAB CC(C)c1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1 226281047 GVIQQYXZBSKZOI-UHFFFAOYSA-N 302.377 5.409 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccc(CC)cc1 409111793 CERQKAMZTOXVHF-UHFFFAOYSA-N 303.833 5.303 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1 409115366 IVWHOMZBWCSGJC-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB O=C(CCCCCCCCC(=O)c1ccccc1)c1ccccc1 1668677 QQBFTUFGJSWZTP-UHFFFAOYSA-N 322.448 5.873 0 40 DKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12 3042846 UHJROKVWVCMJCY-UHFFFAOYSA-N 323.395 5.344 0 40 DKAB Cc1ccc(Oc2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 3559334 RJCGMTOZKXNYIR-OUKQBFOZSA-N 319.360 5.032 0 40 DKAB Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2F)c1 5234771 JGUVMEPYKGCIEU-UHFFFAOYSA-N 316.379 5.199 0 40 DKAB Cc1ccc2nc(/C=C/c3cccc(Br)c3)ccc2c1 5930828 BXQHQEMUMWRLPV-SOFGYWHQSA-N 324.221 5.476 0 40 DKAB CCC(C)(C)c1ccc(OCCNc2ccccc2Cl)cc1 19738249 GIVYIDIFOVWRSQ-UHFFFAOYSA-N 317.860 5.519 0 40 DKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C 22513416 XQCJZCIQKCTNFA-MRXNPFEDSA-N 319.857 5.158 0 40 DKAB CCCSC1(SCCC)C[C@H]2CCNc3cccc1c32 96345836 GYZLMJORHULEOT-CYBMUJFWSA-N 307.528 5.429 0 40 DKAB Fc1ccccc1-c1nc2cc(CNC3CCCCC3)ccc2o1 216790840 OVSBLSWXHUJMPH-UHFFFAOYSA-N 324.399 5.056 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(C)c2C)c1 228949363 JDAOHFVWSQZSND-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C)CCCC[C@@]34C)[C@]1(C)CC[C@@H]2O 253617396 KMBHTXYKQWTEHF-SRWWVFQWSA-N 304.518 5.560 0 40 DKAB O=C(c1ccccc1)[C@@](Cl)(Cc1ccccc1)c1ccccc1 1665280 XTBISQRLGOOVSP-OAQYLSRUSA-N 320.819 5.246 0 40 DKAB Cc1cc2oc(=S)cc(C)c2c2occ(-c3ccc(F)cc3)c12 13719122 TXAQJTVRHZCSRY-UHFFFAOYSA-N 324.376 6.331 0 40 DKAB CCn1c(C)c(C)c2cc(C(=O)Nc3c(C)cccc3C)ccc21 28226635 OUKFXVSEMOBALL-UHFFFAOYSA-N 320.436 5.147 0 40 DKAB CCc1cccc2c(CN[C@H](c3ccccc3)C(C)C)c[nH]c12 32750800 JTYPMMCDDQDILG-FQEVSTJZSA-N 306.453 5.217 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 118914515 HYRVUPNSVAXEHE-XSEPRYCASA-N 318.501 5.162 0 40 DKAB CC(C)c1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1 225843664 XWIKBPWJYDYBBY-UHFFFAOYSA-N 304.503 5.065 0 40 DKAB O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1 575361067 PUYKBIJTZUYADT-UHFFFAOYSA-N 324.264 5.487 0 40 DKAB CCCCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O 1767948 CCDBCVCZROGPJK-UHFFFAOYSA-N 322.404 5.023 0 40 DKAB Cc1sc2ncnc(NC3CCCCC3)c2c1-c1ccccc1 1927608 SDMGEZKQUNOWRU-UHFFFAOYSA-N 323.465 5.411 0 40 DKAB C[C@@H](NCC[C@H](c1ccccc1)c1ccco1)c1ccccc1 2296524 IXTPHWBYQLBLAU-YLJYHZDGSA-N 305.421 5.152 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCO1 4023195 TWYXKHRPXODJJX-YICFOJQDSA-N 302.502 5.578 0 40 DKAB biogenic CC(C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 13789372 JYGXXSMKMVPGPI-UHFFFAOYSA-N 304.846 5.272 0 40 DKAB CCOc1ccc(/C=C\c2ccnc3ccccc23)cc1OCC 17323943 ZWRCEPPNYROZCA-LUAWRHEFSA-N 319.404 5.203 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 36940735 NJUMOVDXHDEAMX-UHFFFAOYSA-N 307.220 5.522 0 40 DKAB CCCCN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217386 DUUXGMMTTPUOBM-INIZCTEOSA-N 306.519 5.299 0 40 DKAB Cc1sc(NC(=O)c2cccc(Cl)c2Cl)c(C)c1C 72306415 BOYUZRNPUYUNIW-UHFFFAOYSA-N 314.237 5.232 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(C)c(C)c2)c1 199710558 CZGOKLKVDAVDOE-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB Cc1cc(C)c(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1C 225650127 LGLIXIGMXUCCAM-SFHVURJKSA-N 323.480 5.098 0 40 DKAB CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 4677 VGKDLMBJGBXTGI-SJKOYZFVSA-N 306.236 5.180 0 40 DKAB biogenic,in-vitro CC(C)=C[C@@H]1[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)C1(C)C 1597888 OOJJFZLKFZGOLF-AEFFLSMTSA-N 300.442 5.262 0 40 DKAB CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2C(C)C)cc1 1900098 PJVYLQYZZVQDEO-KRWDZBQOSA-N 320.480 5.968 0 40 DKAB biogenic CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 33943508 SHGAZHPCJJPHSC-CDMOMSTLSA-N 300.442 5.603 0 40 DKAB endogenous,fda Cc1ccc2c(-c3ccccc3)nc(Nc3ccccc3)nc2c1 75106546 KEQIHAYEWBBDKA-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB Cc1ccc(-c2nc(Nc3ccccc3F)sc2C)c(C)c1 409047185 NNMYXAMQUQBHLE-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB CC(C)c1ccc([C@@H]2CC(=O)c3c(ccc4ccccc34)N2)cc1 982147 MFIQWKQUSPNWAU-FQEVSTJZSA-N 315.416 5.703 0 40 DKAB C[C@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@]1(C)Cl 1711915 RFQPDYWQMXPXQV-FOIPXRHGSA-N 303.232 5.272 0 40 DKAB O=C(c1cc(Cl)ccc1Cl)c1c[nH]cc1-c1ccccc1 4568149 JFZZTXQCYXREGN-UHFFFAOYSA-N 316.187 5.220 0 40 DKAB CC(C)[C@@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 4661603 JQNZEWLIHFYAOQ-FSSWDIPSSA-N 315.416 5.455 0 40 DKAB CCCCC/C(=C\c1ccccc1)C1OCC(C)(CC)CO1 4802061 CAOKYCKBGVYQNT-NBVRZTHBSA-N 302.458 5.440 0 40 DKAB O=C(CSC1CCCCC1)c1ccc(-c2ccccc2)cc1 16493018 YWPWDXQFDGRYDP-UHFFFAOYSA-N 310.462 5.602 0 40 DKAB CCC(CC)c1cc[n+](C(c2ccccc2)c2ccccc2)cc1 57940212 UFJDCKGNMUMAED-UHFFFAOYSA-N 316.468 5.515 0 40 DKAB CC(C)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1 72331416 WFJBBQDFIMDPQY-UHFFFAOYSA-N 322.235 5.047 0 40 DKAB CC[C@@H](CCC(C)C)O[PH](=O)O[C@@H](CC)CCC(C)C 150467426 AOGDGBDCEHHXEN-HOTGVXAUSA-N 306.427 5.839 0 40 DKAB c1ccc2c3c(ccc2c1)N[C@@H](c1ccncc1)C1=C3CCCC1 1441025 BQVPZTJCYCAYOO-QFIPXVFZSA-N 312.416 5.729 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4242241 ULTYSFFNLFOUMV-UHFFFAOYSA-N 307.220 5.522 0 40 DKAB O=C(NC1CCCCCCCCCCC1)c1cccc(F)c1 5816427 ULLLXLJKXNIOMX-UHFFFAOYSA-N 305.437 5.229 0 40 DKAB CCc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 6125407 JTXNCEUYJGSPNB-UHFFFAOYSA-N 315.416 5.020 0 40 DKAB Cc1ccc2nc(/C=C/c3ccc(Br)cc3)ccc2c1 6508261 LYABDQKKOPYMQL-WEVVVXLNSA-N 324.221 5.476 0 40 DKAB C[C@H](SCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 7603260 MQZDLARCARUUTP-HNNXBMFYSA-N 321.445 5.100 0 40 DKAB Cc1ccc(C)c(N(C(=O)c2ccc(F)cc2Cl)C(C)C)c1 58267960 RMQFMJBRIQXDPV-UHFFFAOYSA-N 319.807 5.151 0 40 DKAB CC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccccc1C 225755832 JLVQAWHEXBYDGV-KRWDZBQOSA-N 312.482 5.050 0 40 DKAB COc1ccc2ccccc2c1CNc1cc(Cl)ccc1C 314486666 MOLXQWSZNLQDOL-UHFFFAOYSA-N 311.812 5.422 0 40 DKAB CC(C)n1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21 1447029 XXQMPWYRYALDTQ-UHFFFAOYSA-N 322.452 5.494 0 40 DKAB C[C@H](NCc1ccc(OCc2ccccc2)cc1)c1ccccc1 4240739 HHPKBNPWCTVACB-SFHVURJKSA-N 317.432 5.116 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccc(C)cc3C)c2c1 5585042 AOFJDCBWSBEXNS-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB CCCCN(c1ccccc1)c1cccc(Br)c1 95915552 DXTIDFMLJXCCSF-UHFFFAOYSA-N 304.231 5.387 0 40 DKAB Cc1cccc(NC(=O)[C@H]2[C@H]3CC/C=C/CC/C=C\CC[C@H]32)c1C 585162593 VZJYFAZDSQEGOH-YJCKGHQESA-N 323.480 5.571 0 40 DKAB Cc1cc(C)cc(NC(=O)C(c2ccccc2)c2ccccc2)c1 2648548 NRDRCRDRBXIBMJ-UHFFFAOYSA-N 315.416 5.074 0 40 DKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@@H]2OCC(C)(C)C[C@@H]21 4027042 UHJVDICCROGYMW-HFSMHLIXSA-N 314.469 5.688 0 40 DKAB biogenic O=C(C1CCCC1)N(c1ccccc1)c1nc2ccccc2s1 7271146 LMHUPCUOWHKXLX-UHFFFAOYSA-N 322.433 5.151 0 40 DKAB CC(C)c1ccccc1NC(=O)CCc1ccc(Cl)cc1 10408411 WGTXDHVEZDFYJJ-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cccs2)cc1 35552179 IMAIYDPESZFGEG-UHFFFAOYSA-N 313.809 5.321 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(Cl)c(Cl)c3)sc2c1 73635596 ZIWNWLMOYDETBF-UHFFFAOYSA-N 308.233 5.887 0 40 DKAB C1=C[C@H](c2ccccc2)N(c2ccccc2)O[C@H]1c1ccccc1 96319153 AAFSIIXBDGMYQD-FGZHOGPDSA-N 313.400 5.477 0 40 DKAB CC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1 118932367 UGNFTPHVUPDDBO-NUNROCCHSA-N 302.502 5.336 0 40 DKAB O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2ccccc2)cc1 1752603 QNLVIJOBPIPGAL-UHFFFAOYSA-N 321.355 5.213 0 40 DKAB CCCCC/C(=C\c1ccccc1)[C@@H]1OCC(C)(C)[C@H](C)O1 4802054 HHFFTBMMWCOEOA-YLRVXOMRSA-N 302.458 5.438 0 40 DKAB Cc1ccccc1NC(=O)C1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 4956006 ZXYIWDOTGHMCAS-NWVGPWBMSA-N 309.453 5.262 0 40 DKAB CCc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 6124086 DHSSEPUTNWPHKT-XNTDXEJSSA-N 307.437 5.198 0 40 DKAB CCOc1ccc2ccccc2c1CNC1CCCCCCC1 7523476 UUVPADUVAKILRG-UHFFFAOYSA-N 311.469 5.441 0 40 DKAB Cc1c(Cl)cccc1-c1ccc(CNCc2ccccc2)o1 7538700 NSUOXDQIXDCLDH-UHFFFAOYSA-N 311.812 5.198 0 40 DKAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1Cl 8312645 LTBGUTJITYDZCP-SECBINFHSA-N 321.858 5.040 0 40 DKAB Nc1cc(Cl)ccc1Oc1ccccc1Cc1ccccc1 14629376 JBVZVUPBMRFTRT-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB O=C(CCc1ccccc1F)Nc1ccccc1-c1ccccc1 19164541 DGDKVSAJVSZFSK-UHFFFAOYSA-N 319.379 5.064 0 40 DKAB CC[C@@H](C)Oc1ccc(NCCOc2ccccc2Cl)cc1 19737517 DUYGAFZQXMWEIJ-CQSZACIVSA-N 319.832 5.008 0 40 DKAB C[C@@]1([C@@H]2CC[C@]3(C)[C@H](C2)C3(Cl)Cl)CC1(Cl)Cl 49586615 XGSTZJHXRIKMCD-RGOKHQFPSA-N 302.072 5.180 0 40 DKAB biogenic CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@@H]2C(c1ccccc1)c1ccccc1 100365121 AVDVYMLVSQDTMG-DXKRWKNPSA-N 320.476 5.252 0 40 DKAB CCc1cc(=O)oc2cc(C)c3c(-c4ccccc4)coc3c12 95439 FGXGOOOKCYTXTC-UHFFFAOYSA-N 304.345 5.077 0 40 DKAB biogenic CCCCCCC(=O)C[C@H](SCC)c1ccc(Cl)cc1 1570337 BRSNGXHCTNRWRD-KRWDZBQOSA-N 312.906 6.064 0 40 DKAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ccccc12 4703756 YJOQDJXZESDRFT-UHFFFAOYSA-N 319.448 5.385 0 40 DKAB CCCCc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 7778574 WDSLGBKZDUXIPR-UHFFFAOYSA-N 321.342 5.300 0 40 DKAB Cc1cc(NC(=S)Nc2cccc(C(C)C)c2)ccc1F 71326110 AOJYOWQEVHXYQD-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB Cc1ccc(OC(=S)Nc2ccc(Cl)cc2Cl)cc1 481164 VKFVTZBOPQLBLI-UHFFFAOYSA-N 312.221 5.078 0 40 DKAB CCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@H](C)[C@H]1CC 492547 MMRIUQBLKOGVAH-FPDPHYFHSA-N 322.452 5.011 0 40 DKAB CO/C(=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1 1396544 ARCXKSUTQQWOHZ-CPNJWEJPSA-N 310.780 5.745 0 40 DKAB Fc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1 1406793 NUBKPQCVDFSERI-UHFFFAOYSA-N 316.788 5.087 0 40 DKAB CN(C)[C@H]1CCCCC=C(c2ccccc2)[C@@H]1c1ccccc1 1709222 XBVCUFUGHGJSOO-VXKWHMMOSA-N 305.465 5.358 0 40 DKAB CCc1nc(Nc2ccc(Cl)cc2)c2oc3ccccc3c2n1 5164446 GOUGVKGRGARZIO-UHFFFAOYSA-N 323.783 5.335 0 40 DKAB Fc1cccc(F)c1-c1cc(-c2ccccc2)c2ccccc2n1 6848078 OFBSVOCVYDBVJT-UHFFFAOYSA-N 317.338 5.847 0 40 DKAB CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C 67192467 FFNUJMVISUIIML-UHFFFAOYSA-N 303.490 5.152 0 40 DKAB CC(C)COc1ccc(-c2ccc(Br)cc2)cc1 84220392 AEPQSQFIPXTVHS-UHFFFAOYSA-N 305.215 5.151 0 40 DKAB in-vitro O=C(CCc1cc(F)cc(F)c1)c1c(Cl)cccc1Cl 85652019 LTLOZKIBGATFPA-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB CCCC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260613083 CQMQKUALVLLRQM-MLGOLLRUSA-N 323.864 5.076 0 40 DKAB CCCCCCc1ccc(-c2nc(Cc3ccccc3)no2)cc1 2054787 MAPMXOLKNKXCDN-UHFFFAOYSA-N 320.436 5.450 0 40 DKAB CCOc1ccccc1NC(=S)Nc1cccc(C(C)C)c1 71326235 UQZDYCUBDUGBOO-UHFFFAOYSA-N 314.454 5.018 0 40 DKAB Cc1cc(-c2nc3ccc(-n4cccc4)cc3o2)ccc1Cl 216743631 SZAOUVLSVOUERE-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(C)cc3C)c(C)s2)c1 409046277 JSYQIQFMTZZKHI-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB CCCOc1ccc(CNc2cccc(C)c2C)cc1OCC 409114665 IAVRYVQKYJRBTP-UHFFFAOYSA-N 313.441 5.103 0 40 DKAB CCOc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12 499842 YAMYZBRNAWCFOA-UHFFFAOYSA-N 319.191 5.002 0 40 DKAB Cc1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 1006347 LWXLNYAAIQBWBV-UHFFFAOYSA-N 315.416 5.156 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1 1027619 DVZMHFCGCGOOJZ-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB O=C(SCc1ccccc1)N(c1ccccc1)c1ccccc1 1737639 CWXNFCBXXVJNMB-UHFFFAOYSA-N 319.429 5.878 0 40 DKAB CCc1sc(C(=O)Nc2ccccc2-c2ccccc2)cc1C 3445323 DRJNRUAVSHYPQL-UHFFFAOYSA-N 321.445 5.538 0 40 DKAB CC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3C)n2)c1C 8209839 QICJSONFAHRDKF-UHFFFAOYSA-N 324.449 5.241 0 40 DKAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cccc3ccccc23)C1 16578044 RDJRVWWXPIWIKB-IIBYNOLFSA-N 322.452 5.272 0 40 DKAB O=C(O)c1oc2ccccc2c1CSc1ccccc1Cl 20368803 HEHFZRZVWZCQAM-UHFFFAOYSA-N 318.781 5.077 0 40 DKAB in-vitro CCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 64219881 WHLKAPQFQWYTAL-QNEBEIHSSA-N 320.517 6.831 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2cccc(Cl)c2C)c1 164982 TVSMOMLONDHEIE-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB O=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 586096 VQBIMRAYVDRKCJ-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB Cc1ccc(C(C)C)c(OC(=O)Nc2cccc(Cl)c2)c1 1028093 RCOBTRLCKRXDQN-UHFFFAOYSA-N 303.789 5.383 0 40 DKAB Cc1ccc(-c2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1 2275985 XIQHLJFCHKGKHV-UHFFFAOYSA-N 324.427 6.028 0 40 DKAB O=c1ccc2cc3c(-c4ccc5ccccc5c4)coc3cc2o1 4540403 FCWFEPMIQNTYCV-UHFFFAOYSA-N 312.324 5.359 0 40 DKAB biogenic Oc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1 5129982 QBKZMHUXYBAGFC-KPKJPENVSA-N 303.386 5.326 0 40 DKAB CSc1ccccc1CSc1c(Cl)cccc1Cl 5362259 QOMZNSLSOCRTJN-UHFFFAOYSA-N 315.290 6.008 0 40 DKAB Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)c(C)c1 6809862 FLQVEMJRZXCZKP-UHFFFAOYSA-N 321.420 5.354 0 40 DKAB c1ccc(COc2cccc(CNC3CCCCCCC3)c2)cc1 7523323 SVNOEVWNYWILTM-UHFFFAOYSA-N 323.480 5.468 0 40 DKAB Cc1cc(C)cc(-c2nc3cc(NC(=O)CC(C)C)ccc3o2)c1 9141317 FMDWEWGCPGCRCN-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Cc1ccc(N(Cc2cccs2)C(=O)c2ccccc2C)cc1 27584666 JKTABOAQVNWRCE-UHFFFAOYSA-N 321.445 5.212 0 40 DKAB CCc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1 225367829 HBPOWGKSGPZGAQ-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CCCCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1 408587661 SXTQWZILKOYKFU-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB O=C(Nc1ccc2oc3ccccc3c2c1)c1cc(F)cc(F)c1 2632365 AHSJNAJVOYCDBV-UHFFFAOYSA-N 323.298 5.117 0 40 DKAB Clc1ccc(CSc2c[nH]c3ccccc23)cc1Cl 4088987 QTJNOPAFRQFXEJ-UHFFFAOYSA-N 308.233 5.767 0 40 DKAB O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)Sc2ccccc21 6496332 BNMZDWRQQMULQK-NTUHNPAUSA-N 323.200 5.029 0 40 DKAB CCCCC[C@H](Cn1ccnc1)c1ccccc1Br 13207373 VQJIIQOKWSSBBY-CQSZACIVSA-N 321.262 5.010 0 40 DKAB COc1ccc2nc(Nc3ccc(Cl)cc3C)sc2c1 199716096 YAYSIWKUXYPYKB-UHFFFAOYSA-N 304.802 5.010 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 254652785 DMUHQWIVGSQKNV-RYQLBKOJSA-N 323.436 5.747 0 40 DKAB Cc1cccc(-c2ccc(OC(=O)c3ccccc3F)c(C)c2)c1 64480 ITQZYTMVBVDNPL-UHFFFAOYSA-N 320.363 5.329 0 40 DKAB Cc1cc(-c2ccccc2)n2ncc(-c3ccc(Cl)cc3)c2n1 432450 HTDJFAFLVVHYSJ-UHFFFAOYSA-N 319.795 5.025 0 40 DKAB CCc1cc(CC)c(NC(=O)C[C@H](C)c2ccccc2)c(CC)c1 1090261 PHAFOTUKRBIDQG-INIZCTEOSA-N 323.480 5.506 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1cc(Cl)cc(Cl)c1 2517618 JJHHSWQLAHFQEC-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCCC[C@H](C)NC(=O)/C=C/c1c(Cl)cccc1Cl 2750625 XKLXWPSJVNVJFZ-IIANPFDCSA-N 314.256 5.092 0 40 DKAB CCCCOc1ccc(NC(=O)CCC2CCCCC2)cc1 16639276 MDOCUADASWHTOV-UHFFFAOYSA-N 303.446 5.165 0 40 DKAB Cc1ccc2[nH]c(SCc3c(Cl)cccc3Cl)nc2c1 17056396 IVSQHSWQGBPRMK-UHFFFAOYSA-N 323.248 5.470 0 40 DKAB CCCCC[C@@H](O)/C=C/C=C/CCCCCCCCCC(=O)O 26577451 ZTRWPEHMGCHTIT-YFEJABSSSA-N 324.505 5.636 0 40 DKAB COC(=O)c1c(O)cccc1CCCC[C@@H](C)CCCC(C)C 28540898 UYEPNPJDPFCVNY-MRXNPFEDSA-N 320.473 5.354 0 40 DKAB Cc1cccc2sc(-c3cccc4c(Cl)cccc34)nc12 45946806 YDGAREJOEOIZDX-UHFFFAOYSA-N 309.821 6.078 0 40 DKAB COc1ccc2nc(Nc3cc(Cl)ccc3C)sc2c1 105686872 APUXSXNWQLAOQR-UHFFFAOYSA-N 304.802 5.010 0 40 DKAB CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl 409121231 XJIYGINXXOLHIN-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB O=C1/C(=C/C=C/c2ccccc2)c2ccccc2N1c1ccccc1 409207087 OOVSKUWFMNCFJV-OPYITDSMSA-N 323.395 5.462 0 40 DKAB Cc1c(C(=O)C[C@H](C)CC(C)(C)C)cccc1-c1ccccc1 575358384 JNAKUSSOEWMGIJ-INIZCTEOSA-N 308.465 6.307 0 40 DKAB Cc1cccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1C 146035 ZDWKOAHMSHLKAF-MDZDMXLPSA-N 320.219 5.262 0 40 DKAB CCCCC/C(=C/c1ccccc1)C1OCC(C)(CC)CO1 1675377 CAOKYCKBGVYQNT-JXAWBTAJSA-N 302.458 5.440 0 40 DKAB Cc1ccc(C(C)C)cc1Oc1ccc(N)c(C(F)(F)F)c1 14630358 SKHDWWCMMOAXCK-UHFFFAOYSA-N 309.331 5.512 0 40 DKAB FC(F)(F)c1ccc(NCc2cccc3[nH]ccc23)cc1Cl 15423602 YWWNVLOQIBVFGW-UHFFFAOYSA-N 324.733 5.452 0 40 DKAB CCOc1ccc2oc(C)c(C(=O)Nc3ccc(C)c(C)c3)c2c1 15880473 XKZPMLYSYPLTJN-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB biogenic Cc1ccc([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 20451502 FKNZFSBPLMCMJE-INIZCTEOSA-N 309.453 5.092 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O 64219882 JXBGAGGGNJCQPU-DOFZRALJSA-N 318.501 6.607 0 40 DKAB C(=C\c1cccc2ccccc12)\c1ccc(-c2ccccc2)cc1 90751476 CZVOZGZTQHYDST-SDXDJHTJSA-N 306.408 6.677 0 40 DKAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1 223089376 PAUCOGZSNKDGKR-CYBMUJFWSA-N 315.844 5.129 0 40 DKAB Cc1cccc(NC(=O)CCc2c(Cl)cccc2Cl)c1C 225345466 RCEFITAYFIJMQI-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Clc1ccc2nc(-c3ccc4c5c(cccc35)CC4)sc2c1 226296126 ROLOTSWSNQXWNM-UHFFFAOYSA-N 321.832 5.869 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 2517302 HZYRRJTYQUEAAR-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1nc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)cs1 3125457 COFKQJGOGOKSQH-UHFFFAOYSA-N 310.205 5.685 0 40 DKAB CCC[C@@H](C(=O)Nc1nc2c(C)cccc2s1)c1ccccc1 3363845 FNKBSPXIRJHSIT-OAHLLOKOSA-N 324.449 5.127 0 40 DKAB Fc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 4670496 PSBSLSYFKNSBCK-OAQYLSRUSA-N 316.379 5.181 0 40 DKAB CC(C)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 6083875 JYJNOCCNOWCCNX-UHFFFAOYSA-N 315.416 5.729 0 40 DKAB CCOc1cccc(Nc2nc3ccc(Cl)cc3s2)c1 89065144 RQFPFTGDPMTWKL-UHFFFAOYSA-N 304.802 5.092 0 40 DKAB C[P@@](=O)(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1 101957879 UNZQVEZVQTUMMG-NRFANRHFSA-N 315.231 5.019 0 40 DKAB Clc1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1 226295998 RGQHFPHMYCAVEN-UHFFFAOYSA-N 305.764 5.400 0 40 DKAB Cc1ccc(C)c(CSc2ncnc3sc(C)c(C)c23)c1 530512 SWGUHMUWRDPFJV-UHFFFAOYSA-N 314.479 5.217 0 40 DKAB c1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1 3151178 MQDGNXWMQJNVKE-UHFFFAOYSA-N 316.514 5.686 0 40 DKAB CN(c1nc(-c2cccs2)nc2ccccc12)C1CCCCC1 3361251 QXHNJTCCQJASAU-UHFFFAOYSA-N 323.465 5.127 0 40 DKAB Cc1ccccc1OCCCn1c(CC(C)C)nc2ccccc21 5547657 NHVPIUPNFCZEBQ-UHFFFAOYSA-N 322.452 5.012 0 40 DKAB CCc1cccc(C)c1NC(=O)Cc1coc2cc(C)c(C)cc12 5560195 KISZWXIRBGAGBV-UHFFFAOYSA-N 321.420 5.102 0 40 DKAB CC(C)CSc1nnc(Nc2ccc(C(C)C)cc2)s1 7654617 LPTNEAPZWLREDR-UHFFFAOYSA-N 307.488 5.153 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1Cl 37377502 VJXMTUNCFZHWHI-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB CCCOc1c(Cl)cc(Cl)cc1CNc1ccccc1C 409111622 BDKJLGVCWOIGCR-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB CCCC(CCC)C(=O)c1ccc(OC)c(C(F)(F)F)c1 575361096 QNARDDNCMLFDCI-UHFFFAOYSA-N 302.336 5.113 0 40 DKAB CCCC[C@H](CC)CNC(=O)Nc1ccc(Cl)c(Cl)c1 6043099 VKLAUTNCDSHRKB-NSHDSACASA-N 317.260 5.331 0 40 DKAB Cc1ccc(CNC(=S)c2ccc(-c3ccccc3)cc2)cc1 9188166 YGJIQDAUAMRQRK-UHFFFAOYSA-N 317.457 5.127 0 40 DKAB CCCN1CCC[C@@H]1c1cccnc1SC1CCCCC1 72217302 JCURQQIGCYCHPR-QGZVFWFLSA-N 304.503 5.053 0 40 DKAB CC(C)(C)c1ccc(-c2nc3ccc(Cl)cc3s2)cc1 73638527 ZIMGNXXNBPUFKW-UHFFFAOYSA-N 301.842 5.914 0 40 DKAB Fc1cc(F)cc(SCc2cccc(Br)c2)c1 95733596 LDAOQKUCNFCGDK-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CCCCc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1 96621748 NKIUSIMJBFAUHT-UHFFFAOYSA-N 309.453 5.217 0 40 DKAB CC[C@@H](C)N(C(=O)c1c(Cl)cccc1Cl)[C@H](C)CC 484126 ACZAVKVQOOZHDY-GHMZBOCLSA-N 302.245 5.033 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)c(Cl)c1 514202 VXWQMMZCTZMNOW-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB CCc1ccc2c(c1)c1nc(C)sc1n2Cc1ccccc1F 2213564 SCBYJZQIMAWSAT-UHFFFAOYSA-N 324.424 5.309 0 40 DKAB Cc1noc(C)c1COc1ccc(-c2ccccc2)cc1Cl 6589138 SUXYYSJTEQERBB-UHFFFAOYSA-N 313.784 5.191 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(Cl)c2)c1 199713516 RRNQIJOQUJBYKE-UHFFFAOYSA-N 318.804 5.117 0 40 DKAB CCCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260625001 XUUKUJWOAUTHBY-NVXWUHKLSA-N 317.473 5.039 0 40 DKAB CC(C)[C@H]1CC[C@](C)(C(=O)Oc2ccccc2-c2ccccc2)C1 1596196 KFZCMJSZXQYMFT-AVRDEDQJSA-N 322.448 5.721 0 40 DKAB Cc1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1 3014093 OHPCRUZLUWEMLO-UHFFFAOYSA-N 314.215 6.031 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)c1cccc2ccccc12 3428377 CULPAQJCRIWVFX-UHFFFAOYSA-N 303.405 5.390 0 40 DKAB CCCCC/C=C/C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 5510499 ZNHVWPKMFKADKW-DDMVFLPESA-N 320.473 5.188 0 40 DKAB in-vitro CSc1nc(Oc2ccc3ccccc3c2)c2ccsc2n1 5746912 YRKFMAIRDBHFPZ-UHFFFAOYSA-N 324.430 5.359 0 40 DKAB c1ccc(-c2c3c(nc4sc5c(c24)CCCC5)CCS3)cc1 6651899 OCJMJHGCRHNANM-UHFFFAOYSA-N 323.486 5.490 0 40 DKAB O=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl 35662316 UTCRRGWKMCEEHA-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB CCCCc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 40995062 SDZKBKACTRGVBZ-UHFFFAOYSA-N 315.844 5.254 0 40 DKAB Brc1cccc(-c2cccc(-c3ccccc3)c2)c1 98088378 YDFHRBGWDLALOB-UHFFFAOYSA-N 309.206 5.783 0 40 DKAB Cc1ccc2c(CC(=O)Nc3ccccc3C(C)C)coc2c1 3561182 CHAXXCLOEUATOV-UHFFFAOYSA-N 307.393 5.046 0 40 DKAB c1cc2c(cc1C1CCCCCC1)c1c3n2CCN[C@@H]3CCC1 4817390 SLDKFENHOZHVFN-LJQANCHMSA-N 308.469 5.060 0 40 DKAB CCCCC(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1 9141326 UGMYKRFYTPBONX-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccccc1F 10407911 LMPRSOHWDRMLKD-UHFFFAOYSA-N 318.351 5.041 0 40 DKAB Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl 45954173 RGZFUDWPRMXNKX-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB Cc1ccc2oc(Nc3nc4ccc(Cl)cc4s3)nc2c1 57352936 IHAVQQJXQCZLQX-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB Cc1nc(N2CCCc3ccccc32)ccc1SC(C)(C)C 72224972 DERQUTFOHKAASK-UHFFFAOYSA-N 312.482 5.365 0 40 DKAB CCOc1ccc(Nc2nc(-c3ccsc3)cs2)cc1 95921799 CNLQMWHYTBKNQJ-UHFFFAOYSA-N 302.424 5.014 0 40 DKAB Cc1ccc(-n2c(-c3ccccc3)csc2=NC(C)(C)C)cc1 254287740 DHKOUVIHFGQKGR-UHFFFAOYSA-N 322.477 5.213 0 40 DKAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Cl)cc1 290820 LZYMNNQZAJULDG-UHFFFAOYSA-N 319.791 5.164 0 40 DKAB Cc1ccc(C)c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 1006430 YQZHBOMYOVXHLA-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB Cc1ccc(C)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 1462206 MYYMLAVGYSUTKL-SOFGYWHQSA-N 320.219 5.262 0 40 DKAB Cc1ccc(SCc2nc3ccc(Cl)cn3c2Cl)cc1 4069825 YJRSSTCIXMHWNO-UHFFFAOYSA-N 323.248 5.242 0 40 DKAB CCCCC[C@@H]1O[C@@H]1C/C=C/C/C=C/C/C=C\CCCC(=O)O 5978231 JBSCUHKPLGKXKH-ATKUIAAPSA-N 320.473 5.428 0 40 DKAB Cc1cccc(-c2cc(-c3cccc(C)c3)n(-c3ccccc3)n2)c1 17066475 CLWBUZGKCCKEEC-UHFFFAOYSA-N 324.427 5.823 0 40 DKAB CSCc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 22915858 SWAZEBSOOFMCQI-UHFFFAOYSA-N 319.857 5.072 0 40 DKAB Cc1cccc2sc(-c3ccc(-c4ccccc4)cc3)nc12 45946758 ICYPCSRHDPNIOK-UHFFFAOYSA-N 301.414 5.939 0 40 DKAB C[C@H](c1ccccc1)n1c(/C=C/c2ccccc2)nc2ccccc21 4135518 IOOADSURSKQQHF-IECKCJDVSA-N 324.427 5.816 0 40 DKAB CC1(C)CC(=O)c2c(nc(C(C)(C)C)c3[nH]c4ccccc4c23)C1 5465087 VFKJEFBYJBOVIN-UHFFFAOYSA-N 320.436 5.169 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2)cc1 8079094 CXDBDDRQADYQNC-UHFFFAOYSA-N 305.352 5.053 0 40 DKAB CC[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)c(C)c1 20536559 OONNJDSMCVPYQD-KRWDZBQOSA-N 316.832 5.230 0 40 DKAB CC[C@@H](C)C(=O)Nc1ccccc1Oc1ccccc1Cl 32899046 IWWYAUARFZACKD-GFCCVEGCSA-N 303.789 5.117 0 40 DKAB Cc1cccc2nc(Nc3nc4c(Cl)cccc4s3)oc12 57352909 NQAMMRJXYRHHBY-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccc(F)cc2Cl)c1 71760742 GOJDTCKZZVQXSI-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Fc1ccccc1COc1ccc(C(F)(F)F)cc1Cl 95733777 UZBJGPSQZMXQRH-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB CCCCN(c1ccccc1)c1ccc(Br)cc1 95915782 REUACTCZNOMVTD-UHFFFAOYSA-N 304.231 5.387 0 40 DKAB Clc1ccc(-c2cccc(-c3cccc4ccccc34)c2)cc1 1857522863 ZVTDFCVRPNKYRG-UHFFFAOYSA-N 314.815 6.827 0 40 DKAB Cc1cccc(C)c1OC(=O)/C=C/c1ccc(Cl)cc1Cl 129547 SUQLVZKKGRZVPW-VQHVLOKHSA-N 321.203 5.229 0 40 DKAB Cc1nc(Sc2ccccc2)c2c3c(sc2n1)CCCC3 137072 WBMVAHFYHUDEQF-UHFFFAOYSA-N 312.463 5.030 0 40 DKAB CC[C@H](C)Nc1nc(-c2ccccc2)nc2c1oc1ccccc12 533926 MVWJWMLIYBVGHA-ZDUSSCGKSA-N 317.392 5.253 0 40 DKAB O=C1CCC2=C(CCCCCCCCCC2)N1c1ccccc1 1764200 RJQAFMNRYQDNJK-UHFFFAOYSA-N 311.469 5.982 0 40 DKAB CCCCCOc1ccc([C@@H]2OC[C@H](CC)[C@H](CCC)O2)cc1 4775038 RKFBGBVIOLICDW-FFZOFVMBSA-N 320.473 5.496 0 40 DKAB Cc1c(Cl)cccc1NC(=O)c1oc2ccc(F)cc2c1C 8210289 WNSLKDQBQXOQNP-UHFFFAOYSA-N 317.747 5.094 0 40 DKAB CCCOc1ccccc1CNc1ccc(Cl)cc1Cl 32214260 XGBWQRAKUWRWQW-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB C(=C\c1ccccc1)\C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 32285817 VCDHRDBQAPBSAF-YNKYUBPOSA-N 324.427 5.707 0 40 DKAB C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccccc1Cl 40095603 RCYPCGTYMMLHCJ-NSHDSACASA-N 323.223 5.218 0 40 DKAB CCCCN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217607 QZFFPDMTJWFKET-SFHVURJKSA-N 312.482 5.170 0 40 DKAB Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80344064 CKLOHSNFUURJHC-LSDHHAIUSA-N 320.219 5.044 0 40 DKAB C[C@@]1(c2ccccc2)C[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104327009 YDNGYBJGYXNFLG-MJBXVCDLSA-N 322.062 5.396 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)CCCC[C@]34C)[C@]1(C)CC[C@@H]2O 118914877 KMBHTXYKQWTEHF-QJSKAATBSA-N 304.518 5.560 0 40 DKAB CCc1ccc(NCc2cc(Cl)c(OC)c(Cl)c2)cc1 409115539 JPMKZAQGMWIMSA-UHFFFAOYSA-N 310.224 5.177 0 40 DKAB Fc1ccccc1-c1nc(Oc2ccccc2)c2ccccc2n1 520362 BWPUUGNWSICFNB-UHFFFAOYSA-N 316.335 5.228 0 40 DKAB Clc1ccc(OCc2cc(-c3ccccc3)no2)cc1Cl 1398123 IWJWUJNUDAOSMG-UHFFFAOYSA-N 320.175 5.227 0 40 DKAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)[C@@H]1C 6637464 WMRCJGDOQIQKQM-QINHECLXSA-N 323.436 5.033 0 40 DKAB Cc1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](C)CC(O)=C32)cc1 102602432 YYZCFGICSGHSLV-QKKBWIMNSA-N 318.420 5.476 0 40 DKAB Clc1cc(CNc2ccccc2)ccc1OCc1ccccc1 106979758 XQCKIKHGBRVQES-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB O=C(CCNc1ccc2ccccc2c1)c1cc2ccccc2o1 1431269 BGJSBVHWFHCCTH-UHFFFAOYSA-N 315.372 5.271 0 40 DKAB Cc1sc(-c2cccc(N)c2)nc1-c1ccc(C(C)C)cc1 4245578 ASLPPXPUEBTLMR-UHFFFAOYSA-N 308.450 5.491 0 40 DKAB COc1cccc2cc(/C=C/c3ccc4ccccc4n3)oc12 5637344 RLKMHLRDVSFWMP-VAWYXSNFSA-N 301.345 5.160 0 40 DKAB Cc1ccc(N[C@@H]2CCCc3c2[nH]c2ccc(Cl)cc32)cc1 36422322 NZIDKQYZUMXIPG-GOSISDBHSA-N 310.828 5.619 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCC[C@@H]2CCCNC2)cc1 42773155 KMWRELVQDAYCQH-KRWDZBQOSA-N 317.517 5.169 0 40 DKAB Cc1cccnc1Nc1nc(-c2ccc(Cl)cc2)c(C)s1 67322049 ZAWMEYBIFSVPPM-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB Fc1cc(F)cc(SCc2ccc(Br)cc2)c1 95733594 HOXMLXSGNOYEPJ-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB Cc1ccc(NC(=O)CCc2cccc3ccccc23)c(C)c1 222657163 JFRFUBKCNUMUBR-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB CCCC[C@H](CC)CNC(=O)c1cc2c(ccc3ccccc32)o1 224019619 VUJQDANGKCKBQB-HNNXBMFYSA-N 323.436 5.532 0 40 DKAB Cc1ccc2ccccc2c1[C@@H](O)c1ccc(C(C)(C)C)cc1 226294107 AWWLGKLJLTUWTP-NRFANRHFSA-N 304.433 5.527 0 40 DKAB O[C@H](c1cccc2ccccc12)c1ccc2c3c(cccc13)CC2 226295570 QLBQNNHLJBJZAZ-HSZRJFAPSA-N 310.396 5.173 0 40 DKAB Cc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12 119384 OXRYBQMAELGQSQ-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB Cc1cccc(CCC(=O)c2ccc(Cl)c(Cl)c2)c1C 2517461 UBWHBUCBDPMMPQ-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 16399013 CZPZXNQLAWYWLP-XJKCOSOUSA-N 307.821 5.247 0 40 DKAB Cc1cc(NCCCn2ccc3ccccc32)c2ccccc2n1 89583196 QTZAONFCJPKTPU-UHFFFAOYSA-N 315.420 5.000 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2cccc3ccccc23)c1 222657430 GUVKCUQJBYVEHX-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB Cc1ccc(CC(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 224390875 YTVPZLQCYZBSCA-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)c(C)c1 245380269 VNWXMAQEDSQWPX-RFYHQAPCSA-N 323.480 5.571 0 40 DKAB O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 409177637 HERBQMURCBCZLJ-UHFFFAOYSA-N 315.583 5.004 0 40 DKAB CC(CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1 1758813 CETUFDGVYUGOKF-UHFFFAOYSA-N 300.401 5.266 0 40 DKAB CCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C 2096129 RUALLZSVBKHKMA-APWZRJJASA-N 322.452 5.155 0 40 DKAB CC(C)(C)c1cc(C2SCCS2)cc(C(C)(C)C)c1O 2143762 MPYJIYVVUHAZNA-UHFFFAOYSA-N 310.528 5.466 0 40 DKAB Cc1cccc(CCC(=O)c2cccc(Cl)c2Cl)c1C 2517458 QARRRVNNNGEKAP-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CC(C)[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 4403863 YPGLTKHJEQHKSS-WGEZERDCSA-N 306.490 5.366 0 40 DKAB in-vitro OC1(c2cccc3ccccc23)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21 4760472 NVEZUGIDBGDULK-XOQWWPEKSA-N 320.476 5.654 0 40 DKAB CCCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 100003610 FDNMWPPDANFBAT-PUZFROQSSA-N 306.493 6.990 0 40 DKAB CC(C)(C)[Si](C)(C)OCc1cccc(Br)c1F 220109790 AICJMFFPDAKECR-UHFFFAOYSA-N 319.290 5.110 0 40 DKAB CCC[C@@H](C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575360359 CAQRRYJGUOPSMH-MRVPVSSYSA-N 312.253 5.343 0 40 DKAB Clc1cccc(-c2nc(-c3ccccc3)nc3ccccc23)c1 2362803245 VCUWDEOTIJVWSG-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB O=C1O/C(=C(\Cl)c2cccc3ccccc23)c2ccccc21 1636179 AOLCWLQXYXCEHR-ZCXUNETKSA-N 306.748 5.075 0 40 DKAB O=C1CC(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1 2042122 HVETWNDFVIZJDH-HSZRJFAPSA-N 310.396 5.354 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 4104852 PERPPAKFLWZECF-QYYVTAPASA-N 300.486 5.400 0 40 DKAB biogenic,in-vitro c1coc([C@@H]2CCC(c3ccco3)(c3ccco3)c3ccoc32)c1 4671087 MGFGMEIWGMUJPO-AWEZNQCLSA-N 320.344 5.319 0 40 DKAB O=C(Nc1cccc2ccccc12)c1cc(F)c(F)cc1Cl 5560368 PDIKVNCBDOPOBO-UHFFFAOYSA-N 317.722 5.024 0 40 DKAB CCc1cccc(C)c1NC(=O)Cc1ccc(Cl)cc1Cl 7653500 RJUOGNDOXYTEKA-UHFFFAOYSA-N 322.235 5.045 0 40 DKAB Cc1nc2ccccc2nc1-c1cc2c(ccc3ccccc32)o1 16265596 BQBQKMSVVJJEJK-UHFFFAOYSA-N 310.356 5.505 0 40 DKAB Cc1ccc2c(c1)OC=CC(C(=O)Nc1ccc(C(C)C)cc1)=C2 33321288 ICIDYQMUCLHCKB-UHFFFAOYSA-N 319.404 5.047 0 40 DKAB Cc1ccc(-c2nc3ccc(Br)cc3s2)cc1 73638539 QGMKZRPAHMSCCI-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB Cc1ccc(N[P@](C)(=O)Oc2cc(C)ccc2Cl)cc1 101374106 GBIMYPKMKAUZFH-HXUWFJFHSA-N 309.733 5.271 0 40 DKAB CC[C@H](C(=O)c1ccccc1-c1ccccc1)c1ccccc1 575357708 NCTPHERXQBDDMT-IBGZPJMESA-N 300.401 5.730 0 40 DKAB CCc1ccc2oc(-c3cccc(NC(=O)CC(C)C)c3)nc2c1 513729 LYJWRGNKATVFOA-UHFFFAOYSA-N 322.408 5.042 0 40 DKAB ClC(Cl)(Cl)c1ccccc1C(Cl)(Cl)Cl 1599127 WEWXCIOGPKAVFO-UHFFFAOYSA-N 312.838 5.340 0 40 DKAB Cc1cc(OC(=O)c2ccc(F)cc2Cl)ccc1C(C)C 3332960 VHXABGRDDCRNJZ-UHFFFAOYSA-N 306.764 5.130 0 40 DKAB CCCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC 5547997 XBCXYBOLPHYOCX-UHFFFAOYSA-N 322.404 5.201 0 40 DKAB CCc1nc2ccccc2c(C(=O)Nc2ccccc2Cl)c1C 14109876 KHBXWYPQNXYGHA-UHFFFAOYSA-N 324.811 5.011 0 40 DKAB Cc1cc(-c2nc(Nc3ccc(F)cc3)sc2C)ccc1F 67322000 JFTASGLIECKDBX-UHFFFAOYSA-N 316.376 5.449 0 40 DKAB C[C@]12Oc3ccccc3[C@@H](c3ccccc3)[C@]1(C)C2(Cl)Cl 100563839 MLQAYTFGCKSCDF-IKGGRYGDSA-N 319.231 5.163 0 40 DKAB S=c1sc2c(s1)S[C@@H]1c3ccccc3C[C@@H]1S2 32523 LSWOMCSQNWUWRK-DTWKUNHWSA-N 312.531 5.403 0 40 DKAB Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)c1 5558331 GNZRBUUJBGNFQT-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB Clc1c(Cl)c(Cl)c2c(oc3ccccc32)c1Cl 5935060 AETAPIFVELRIDN-UHFFFAOYSA-N 305.975 6.200 0 40 DKAB C[C@@H]1CCCC[C@H]1Nc1nc(-c2ccccc2)nc2ccccc12 6839581 VIPWSFDPOBYCGA-CRAIPNDOSA-N 317.436 5.287 0 40 DKAB Cc1cc(SCC23CC4CC(CC(C4)C2)C3)nc2ccccc12 7141346 MJAFPUKRHXHTBI-UHFFFAOYSA-N 323.505 5.852 0 40 DKAB C[C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 7780573 UIIBMNHIJKJJIH-SNVBAGLBSA-N 305.855 5.803 0 40 DKAB C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccs1 8395592 KTDVXZXAYYEKTE-GFCCVEGCSA-N 317.841 5.512 0 40 DKAB Cc1ccc(Cl)c(Oc2ccc(C(F)(F)F)cc2N)c1 14629475 XJUKBAGJRXOMJZ-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB CCCCCCc1ccc(C(=O)c2ccnc3ccccc23)cc1 83316914 BJKGVDQAIKKFTF-UHFFFAOYSA-N 317.432 5.589 0 40 DKAB CCCCc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916140 RHEBZZYNLLZJCW-UHFFFAOYSA-N 314.428 5.927 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2cccc(Cl)c2Cl)c1 2517718 XFGPYOAZUDBEPI-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCOc1ccc(-c2ccc(-c3nc(CCC)no3)cc2)cc1 3584814 AGBYSSYCBOYVQD-UHFFFAOYSA-N 322.408 5.145 0 40 DKAB CC(C)CC[C@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1 4084610 WOFHQFKMPWNEBG-MSOLQXFVSA-N 321.505 5.017 0 40 DKAB biogenic c1ccc(CN2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 4698536 QAQZZIPWTQPUGO-JOCHJYFZSA-N 312.416 5.038 0 40 DKAB c1ccc(C2=Nc3nc4ccccc4n3[C@H](c3ccccc3)C2)cc1 5542702 RGLLBGFSRMGPCW-NRFANRHFSA-N 323.399 5.150 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)CCc1c[nH]c2ccccc12 6882307 CRQAAORKQGSTCZ-OAHLLOKOSA-N 320.436 5.253 0 40 DKAB CCOc1ccc(NC(=S)Nc2ccc3ccccc3c2)cc1 13811742 YPUZELDYKGUSQV-UHFFFAOYSA-N 322.433 5.047 0 40 DKAB Nc1cccc(Cl)c1Oc1ccc(Cc2ccccc2)cc1 14629292 GGPVNGYRRBWIIQ-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB Oc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2)C1 17835984 KAHVHCFQIWBPBS-UHFFFAOYSA-N 312.372 5.038 0 40 DKAB CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OCC 106972030 DMHBGIBIYTVIHY-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB CC(C)=C1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916374 YMYYMYRWMQZHAW-SUANSHQXSA-N 316.529 5.726 0 40 DKAB biogenic CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1 253617532 TXYFUEPNZQAHME-MCLWVUGISA-N 318.501 5.351 0 40 DKAB C[C@@H]1[C@H](C)[C@@H]([Si](C)(C)[C@@H]2[C@H](C)[C@@H](C)[C@@H](C)[C@H]2C)[C@@H](C)[C@@H]1C 299888668 SRXWULQRZFUOJF-VEHZBSEFSA-N 308.626 6.551 0 40 DKAB COc1cccc2c(Nc3ccc(C)c(Cl)c3)cc(C)nc12 107225 ZBAUYWIEJMOKKG-UHFFFAOYSA-N 312.800 5.257 0 40 DKAB Cc1ccc2nc3c(c(Nc4ccc(C)c(Cl)c4)c2c1)CCC3 142576 FVSXTHVMZAJGMU-UHFFFAOYSA-N 322.839 5.737 0 40 DKAB Cc1ccc(Nc2c(-c3ccccc3)nc3cccc(C)n23)cc1 427577 QTFNVJDNIBMCQG-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB Cc1cc2oc(=O)cc(C)c2c2occ(-c3ccc(Cl)cc3)c12 489667 LODQZJINWYQORH-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic CC1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccc(C)cc1 2268241 LHARHZHBTUNBQQ-QFIPXVFZSA-N 312.412 5.951 0 40 DKAB CSc1ccc(CCC(=O)c2ccc(F)c(Cl)c2)cc1 2516670 DKJXPGSXEUOUHN-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CCc1cccc(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 5477431 YYZRKMCXJSQVJK-UHFFFAOYSA-N 323.223 5.508 0 40 DKAB Clc1ccc(-c2ccc(-c3nc4ccccc4s3)o2)cc1 5876812 JAIVCXSCQYIAOS-UHFFFAOYSA-N 311.793 5.877 0 40 DKAB c1ccc(-c2nc(C34CC5C[C@H](CC[C@H](C5)C3)C4)cs2)cc1 13645672 ZUOQJSAAALVSBB-OZSOSCRKSA-N 309.478 5.668 0 40 DKAB Clc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1Cl 1617947 IVTOTLGRAFMIKZ-HNNXBMFYSA-N 321.232 5.137 0 40 DKAB CC(C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 6372523 OIWDKFUAUBXHFI-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB C[C@@H](Sc1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 6840964 VWWUHCHMYUARFK-SECBINFHSA-N 322.842 5.305 0 40 DKAB CCc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 13789117 RZRDYYXSQKJYPV-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB FC(F)(F)c1cccc(-c2csc(NCc3ccco3)n2)c1 25666047 OUFNDHVBWBDELR-UHFFFAOYSA-N 324.327 5.034 0 40 DKAB Cc1ccc2nc(-c3ccc(-c4cccc(Cl)c4)o3)[nH]c2c1 85345291 TZVFAFJBXNODFZ-UHFFFAOYSA-N 308.768 5.452 0 40 DKAB Clc1ccccc1/C=C\C=C1c2ccccc2-c2ccccc21 90494772 VPBIMQYLYAKIAR-CLFYSBASSA-N 314.815 6.466 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccccc1OC(F)(F)C(F)F 575360145 FNEMWZLNJHFLAI-NSHDSACASA-N 320.326 5.322 0 40 DKAB Cc1ccccc1Nc1c(Cl)c(Cl)nc2c(C)cccc12 83310 MKGIYINNFJXRLK-UHFFFAOYSA-N 317.219 5.902 0 40 DKAB CC1(C)O[C@@H](c2ccc(Cl)cc2Cl)Nc2ccccc21 98196 PJHCXQFLGFJBKL-HNNXBMFYSA-N 308.208 5.369 0 40 DKAB CCC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC3)cc2)cc1 3452405 JWRWJIRALCKPHO-UHFFFAOYSA-N 323.436 5.515 0 40 DKAB FC(F)=C(F)CCSc1ncc(C(F)(F)F)cc1Cl 4091731 JNGGZNHZAFIYML-UHFFFAOYSA-N 321.673 5.314 0 40 DKAB Clc1cc(Cl)cc(-c2ccc(CNC3CCCC3)o2)c1 7524690 CCTLHZSBODLUBJ-UHFFFAOYSA-N 310.224 5.286 0 40 DKAB Fc1ccc(-c2ccc(CNCc3cccs3)o2)cc1Cl 7539762 PMFWHLHSJONUTH-UHFFFAOYSA-N 321.804 5.090 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 16545008 DMUHQWIVGSQKNV-KBAYOESNSA-N 323.436 5.747 0 40 DKAB Cc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1C 28540058 YALVYLBNIJQZBK-UHFFFAOYSA-N 311.454 5.122 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC 147033550 MJLYTDAIYLGSRZ-NCEJYBGESA-N 306.490 6.139 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)CCC3CCCC3)cc2)cc1 575358759 BVIWYQZMVKRFCJ-UHFFFAOYSA-N 320.476 6.459 0 40 DKAB CCCC[C@@H](CC)CC[C@@H](C)OC(=O)c1ccccc1Cl 1586592 ZPPPFTZXSABIGF-HUUCEWRRSA-N 310.865 5.882 0 40 DKAB CCCCOP(=O)(OCCCC)C(Cl)(Cl)Cl 1589994 SUGMXDMMEJYWBB-UHFFFAOYSA-N 311.573 5.141 0 40 DKAB CCC(=O)Oc1ccc(C(C)(C)C)cc1[C@@H](C)c1ccccc1 5498016 PSLACLLQCBVOCC-HNNXBMFYSA-N 310.437 5.451 0 40 DKAB CCCc1cc(C(=O)N[C@H](C)c2cc(C)ccc2C)sc1C 6553535 WCALJRNLKAGVDA-CQSZACIVSA-N 315.482 5.117 0 40 DKAB Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1Cl 6815249 IPXPLZPSSVWUAI-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB O=C(/C=C/c1ccc2ccccc2n1)Nc1cccc2ccccc12 6831421 VNLOWQHLAMMMIE-CCEZHUSRSA-N 324.383 5.040 0 40 DKAB CC(C)(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 9141773 CFKRGUYCYCCIBG-UHFFFAOYSA-N 303.789 5.117 0 40 DKAB Clc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1 9191606 FCZPHOKXQWRJSG-UHFFFAOYSA-N 318.807 5.405 0 40 DKAB Cc1ccc2nc(Nc3nc4c(C)cccc4s3)oc2c1C 57352860 QTHFALWTVUGLNN-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB C[C@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@@]1(C)Cl 104104624 RFQPDYWQMXPXQV-OWCVQMPJSA-N 303.232 5.272 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)O 238749538 YZXBAPSDXZZRGB-BHVWNTRMSA-N 304.474 6.217 0 40 DKAB in-vitro C[C@@H](CC(=O)c1cc(Cl)cc(F)c1Cl)CC(C)(C)C 575360863 QJBKIXAROOPMIM-VIFPVBQESA-N 305.220 5.778 0 40 DKAB CC1(C)CCC(C)(C)C12SC2(c1ccccc1)c1ccccc1 2074688 KSANSQYFAHFATH-UHFFFAOYSA-N 322.517 6.262 0 40 DKAB O=C(Oc1ccc(Cl)c2ccccc12)c1cc2ccccc2o1 3360406 ILYQJWZYOPAQDP-UHFFFAOYSA-N 322.747 5.459 0 40 DKAB CC[C@H](C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 4666159 MVJRMUKPAJVISZ-LBPRGKRZSA-N 308.208 5.126 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 16637658 FEFNMBATLOLIAG-JTQLQIEISA-N 321.770 5.514 0 40 DKAB CC(C)CN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217384 NZWGQXYGXSPSFP-INIZCTEOSA-N 306.519 5.155 0 40 DKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)c3ccccc3n2)cc1 72314701 CEXKMDRWIZGHNC-UHFFFAOYSA-N 309.412 6.186 0 40 DKAB CCOc1ccc(CNc2cccc(Cl)c2C)cc1OCC 409112562 DXYUKOFUPDKNHI-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB Cc1c(C(=O)C[C@H](C)CC(C)(C)C)sc2ccc(Cl)cc12 575362118 DTSRSRIMKWVKSV-NSHDSACASA-N 322.901 6.508 0 40 DKAB CC(C)Nc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 413737 JPJQXZCLNVNMJK-UHFFFAOYSA-N 320.223 5.128 0 40 DKAB CC(C)(C)C1CCC(OC(=O)c2c(F)cccc2Cl)CC1 3258336 GVTMFCFUSZVDOK-UHFFFAOYSA-N 312.812 5.241 0 40 DKAB CCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21 3892325 YVAPXGXJNJNEEP-FOCLMDBBSA-N 304.437 5.787 0 40 DKAB COC(=O)CCCCCCCCCCCCCCCC(C)C 4557063 MASZVQKLIMRPFY-UHFFFAOYSA-N 312.538 6.667 0 40 DKAB biogenic Fc1ccccc1/C=C\c1ccc(/C=C\c2ccccc2F)nn1 4758409 FTUZKCRQBSPNPS-HWAYABPNSA-N 320.342 5.096 0 40 DKAB CC[C@@H](CCC(C)C)O[PH](=O)O[C@H](CC)CCC(C)C 17289749 AOGDGBDCEHHXEN-IYBDPMFKSA-N 306.427 5.839 0 40 DKAB Cc1ccccc1CNc1ccc(Br)c(Cl)c1 59720552 PJVMSEHVHJDLSA-UHFFFAOYSA-N 310.622 5.023 0 40 DKAB CCCCc1ccc(-c2ccc(Br)c(F)c2)cc1 59803736 RWZZCVUQOFIUKG-UHFFFAOYSA-N 307.206 5.598 0 40 DKAB Cc1ccc2nc(Cc3nc4ccc(C)cc4s3)sc2c1 148740290 SPOOTAQPXVQVJA-UHFFFAOYSA-N 310.447 5.114 0 40 DKAB Cc1ccc(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c(C)c1 223825603 OEPDOFSQXVOZCU-QGZVFWFLSA-N 323.480 5.021 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 245240593 QJHPWKSKVITBLP-VBANPHMBSA-N 302.502 5.624 0 40 DKAB O=C(Nc1ccccc1-c1ccccc1)c1ccc2ccccc2n1 2654286 SZVQDBYNRISVMQ-UHFFFAOYSA-N 324.383 5.154 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1Cl 6788087 ZISLUYICJDOLMA-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB CCCCC/C=C/C/C=C\CCCCCCCCCC(=O)OC 31622508 GWJCFAOQCNNFAM-LFOHPMNASA-N 322.533 6.753 0 40 DKAB CCCCc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 36940947 WXXRERYLESREDN-UHFFFAOYSA-N 307.220 5.567 0 40 DKAB Cc1cc(C)c([C@H](C)NC(=O)Nc2cccc(Cl)c2)cc1C 223488429 WEQAFYTUHWLHJO-AWEZNQCLSA-N 316.832 5.148 0 40 DKAB CC[C@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)c(C)c1 225709072 YJJZRRIESRYBIL-SFHVURJKSA-N 312.482 5.050 0 40 DKAB CC(C)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 560868 QWAJKENHLFIIEV-UHFFFAOYSA-N 311.812 5.182 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](Nc1ccccn1)c1cccs1 1096540 XMYZGYQFSMGILO-LJQANCHMSA-N 319.433 5.134 0 40 DKAB O=C(Nc1ccccc1)c1cc2cc(C(F)(F)F)ccc2s1 1390457 OWPMZYQRSIIEGD-UHFFFAOYSA-N 321.323 5.172 0 40 DKAB CCCCCCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 2125593 BSBSFZPDZXLYAT-UHFFFAOYSA-N 312.409 5.587 0 40 DKAB biogenic Cc1cc(C)cc(CCC(=O)c2cc(Cl)cc(Cl)c2)c1 2517722 WXIGCITUBNVMAU-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB O=C(Nc1ccccc1-c1ccccc1)c1cccc(Cl)c1 3426692 DKWNIYDHKOJMQT-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB Cc1ccc([C@H](CCNCc2ccc(F)cc2)c2ccco2)cc1 3647724 KXYTXJUDZMMHPQ-FQEVSTJZSA-N 323.411 5.039 0 40 DKAB CCCCCCc1cc(-c2cc(CCCCCC)[nH]n2)n[nH]1 5479258 ORLXMIXBEJYGTM-UHFFFAOYSA-N 302.466 5.045 0 40 DKAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)[C@@H]1C 6637467 WMRCJGDOQIQKQM-JXXFODFXSA-N 323.436 5.033 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2cnc3ccccc3c2)cc1 9481838 CBJKODOOPSJXFC-UHFFFAOYSA-N 321.449 5.167 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C\CCCCCCC(=O)O 12496042 HOBAELRKJCKHQD-SAAUORLLSA-N 306.490 6.441 0 40 DKAB in-vitro Cc1ccc(/C=C\c2ccc(/C=C\c3ccc(C)cc3)cc2)cc1 77047766 BCASZEAAHJEDAL-XSYHWHKQSA-N 310.440 6.644 0 40 DKAB CCCCOc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1 100003742 OBOYCOSBIKGKKI-CALCHBBNSA-N 318.457 5.377 0 40 DKAB Cc1ccc(NC(=O)C2[C@@H]3CCC[C@@H]2C3c2ccccc2)c(C)c1 100547405 KTYPVYNNNRCPAX-IGBVOLGGSA-N 319.448 5.072 0 40 DKAB CC(=O)O[C@@H]1c2cc(C)ccc2N[C@H](c2ccc(C)cc2)C1(C)C 172740 JQJLBWJCEPMALM-WOJBJXKFSA-N 323.436 5.101 0 40 DKAB CN1c2ccc3ccccc3c2Sc2ccc3ccccc3c21 1690552 ARVMRUWPTNJBBX-UHFFFAOYSA-N 313.425 6.226 0 40 DKAB Cc1ccccc1Nc1nc(-c2ccc3ccccc3c2)cs1 4058837 KHHNLTFGFLLUKK-UHFFFAOYSA-N 316.429 6.015 0 40 DKAB CCCCCOc1ccc(CNc2cccc(Cl)c2C)cc1 19737807 MDJMGRXGERMMGR-UHFFFAOYSA-N 317.860 5.830 0 40 DKAB CN(C)[C@H]1CCC/C=C(\c2ccccc2)C[C@@H]1c1ccccc1 104111786 RKMHWHDVOCKUOW-BWYODUSASA-N 305.465 5.358 0 40 DKAB Fc1ccc(CN(CCc2ccccc2)Cc2ccccc2)cc1 199425315 VOWGJSIABAQUKC-UHFFFAOYSA-N 319.423 5.071 0 40 DKAB CC(C)(C)c1ccc(C[C@H]2CCCN(Cc3ccccc3)C2)cc1 4105066 YNKWUVLSHVENDA-OAQYLSRUSA-N 321.508 5.439 0 40 DKAB C[C@H](NCc1ccccc1OCc1ccccc1)c1ccccc1 8534282 INWSOBYEQPRKHL-SFHVURJKSA-N 317.432 5.116 0 40 DKAB Cc1cc(F)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 10218393 DYEJOVJUJKFLFG-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCc1ccccc1NC(=O)c1ccc2c(c1)c(C)c(C)n2CC 28226433 HQRLYXUFMUCTOO-UHFFFAOYSA-N 320.436 5.093 0 40 DKAB O=C(O)CCCCCCCC=CCCCCCCCC(=O)O 1857776171 SBLKVIQSIHEQOF-UHFFFAOYSA-N 312.450 5.173 0 40 DKAB CCCC1CCC([C@H]2CC=C(c3ccc(OC)cc3)CC2)CC1 2266753 PXNGTICBOCLAOJ-ACBHZAAOSA-N 312.497 6.485 0 40 DKAB CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12 2409367 HLENLTJCZLVGMX-UHFFFAOYSA-N 308.450 5.497 0 40 DKAB CC(C)(C)c1ccc(NC(=O)N2CC[C@H](c3ccccc3)C2)cc1 38567359 NTKATFJIPCOGJM-KRWDZBQOSA-N 322.452 5.006 0 40 DKAB Cc1cccc(C)c1Oc1ccccc1NCc1c(C)noc1C 63469606 CFFUARXQDLYOEW-UHFFFAOYSA-N 322.408 5.313 0 40 DKAB Cc1cc(C)c2nc(-c3cc(Cl)c(N)c(Cl)c3)sc2c1 73635436 ZAFTVMPLZOJUSD-UHFFFAOYSA-N 323.248 5.469 0 40 DKAB Cc1cc(C)cc([C@@H](C)N[C@@H](c2ccccc2)c2ccncc2)c1 95967462 ZYDGHMUHTKUTIW-GCJKJVERSA-N 316.448 5.139 0 40 DKAB Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1 225000213 XGPOPIRETNAQKV-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB Cc1ccc(-c2nnc(-c3sc4ccccc4c3Cl)o2)o1 420051 RZNIRTPJSAKHRQ-UHFFFAOYSA-N 316.769 5.173 0 40 DKAB Clc1ccc(CSc2ncnc3ccccc23)c(Cl)c1 3253503 FRJSUMBYFWDCRV-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB CC(C)CCOc1ccccc1CNc1ccc(F)c(Cl)c1 19738017 VIJQIEAQHTUDJF-UHFFFAOYSA-N 321.823 5.516 0 40 DKAB Clc1ccc(COc2cccc(CNc3ccccc3)c2)cc1 59472303 DRSAKHMCGCUHOS-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Fc1ccccc1Nc1nc(-c2ccccc2Cl)cs1 67321742 SWKJNHNPQLJVKZ-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CC(C)(C)c1cc(OCc2ccccc2)cc(C(C)(C)C)c1O 1710885 CEUKUGJQGCPSQF-UHFFFAOYSA-N 312.453 5.566 0 40 DKAB c1ccc(SCCSCCSc2ccccc2)cc1 1759974 DJJTWFMMPMPGIL-UHFFFAOYSA-N 306.521 5.304 0 40 DKAB Cc1cccc(CCC(=O)c2cc(Cl)cc(Cl)c2)c1C 2517462 SPOGHIYVBIEART-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccccc2Cl)c1 13931184 LRBQDQFQJQJXGU-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccccc1F 48310330 DFVQEYDQAMQNBG-UHFFFAOYSA-N 306.340 5.137 0 40 DKAB CCCCc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 71760582 DXXAPIOUSHRLEL-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1N(C(C)C)C(C)C 72213040 TTYYIZBTUGIFGM-LJQANCHMSA-N 317.521 5.032 0 40 DKAB Fc1cc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1 95740183 CKQVINQNJDWKHC-UHFFFAOYSA-N 319.095 5.274 0 40 DKAB CCC(C)(C)C(=O)c1ccc(Br)cc1C(F)(F)F 575362482 PQDATHNZCGRKHN-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB Cc1ccc([C@@H]2CCCC(c3ccc(C)o3)(c3ccc(C)o3)C2)o1 3851999 SGXCGJUVYVGLFV-QGZVFWFLSA-N 324.420 6.035 0 40 DKAB biogenic C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 4023208 ZVAWIXZNDBDOPI-QFIIDBSYSA-N 317.477 5.069 0 40 DKAB biogenic CCCC[C@@H](CC)CNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 4666404 MYRKERCDLKWLNH-QZTJIDSGSA-N 317.517 5.321 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2cccc(Cl)c2)C1 5389390 XQLITGANPYRAPG-CYBMUJFWSA-N 322.795 5.518 0 40 DKAB Clc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 5775560 ORPBDLVVKYEJNL-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Cc1cc(C)c(NC(=O)N[C@@H](C)c2cccc(Cl)c2)c(C)c1 40095810 XDDUFXYROGYSSE-AWEZNQCLSA-N 316.832 5.148 0 40 DKAB Cc1cc(C)c2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1 70462756 XXZPEUILCIMPDM-UHFFFAOYSA-N 306.796 5.653 0 40 DKAB Brc1ccccc1-c1nc2c(ccc3ccccc32)o1 216761603 XTLJCWOYZMARBJ-UHFFFAOYSA-N 324.177 5.411 0 40 DKAB Cc1cc(Cl)nc(SCc2ccc(Cl)cc2Cl)n1 303850 PAJNYRBBSWPXOT-UHFFFAOYSA-N 319.644 5.038 0 40 DKAB FC(F)(F)c1cnc(Oc2cccc3cccnc23)c(Cl)c1 2543461 FRBKCRFAFZMEOA-UHFFFAOYSA-N 324.689 5.094 0 40 DKAB CCCCCCOc1ccccc1CN[C@H](C)c1ccccc1 3149697 LCYZWTKDGXYSFU-GOSISDBHSA-N 311.469 5.497 0 40 DKAB C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12 3346419 VXZPQSGQQUUTAG-AWEZNQCLSA-N 323.823 5.311 0 40 DKAB c1ccc(-c2cnc(CSc3nc4ccccc4s3)o2)cc1 3350157 COICBORWONRTKC-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC(C)[C@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 4661602 JQNZEWLIHFYAOQ-BHIFYINESA-N 315.416 5.455 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1 32836482 SFZZQSQOGGVROZ-JCECQIOLSA-N 309.409 5.178 0 40 DKAB c1ccc(-c2cnc(SC3CCCC3)n2Cc2ccco2)cc1 44085392 MMKBEYUWQBYWSN-UHFFFAOYSA-N 324.449 5.226 0 40 DKAB Cc1ccc(N[P@@](C)(=O)Oc2ccc(C(C)(C)C)cc2)cc1 102939615 PHUPGEMTKUGZHM-QFIPXVFZSA-N 317.369 5.606 0 40 DKAB O=C(CCc1cccc2ccccc12)Nc1ccc(Cl)cc1 222657937 QTQYXUBSGUGFRH-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccccc1CC 409119977 RPFUMDLSVMUFJB-UHFFFAOYSA-N 303.833 5.303 0 40 DKAB COc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1 102815 XMEGTRHABAISBF-UHFFFAOYSA-N 319.360 5.032 0 40 DKAB FC(F)(F)c1cc(Nc2nc3ccccc3o2)ccc1Cl 503701 DOLUWBRDYALNBW-UHFFFAOYSA-N 312.678 5.244 0 40 DKAB CCc1c(-c2ccccc2)c(CN2CCCCC2)c2ccccn12 1720407 YEQQGSBQMJDKAE-UHFFFAOYSA-N 318.464 5.155 0 40 DKAB CC(C)(C)c1ccccc1NC(=S)Nc1ccccc1Cl 6349266 DMSGSVBWNRAOSJ-UHFFFAOYSA-N 318.873 5.446 0 40 DKAB C[C@@H](NC(=O)c1ccccc1Cl)c1ccc(C(C)(C)C)cc1 13675856 REIUMHOIURSUAT-CYBMUJFWSA-N 315.844 5.129 0 40 DKAB CCN(c1ccccc1)c1ccc(Br)cc1Cl 95915842 JDKFPIGQLYGHJI-UHFFFAOYSA-N 310.622 5.261 0 40 DKAB Fc1ccc(COc2cccc(CNc3ccccc3)c2)cc1 107028346 CFNHXGWQJFJLFD-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB O=C(Sc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1 4550859 ALZWNFJOYNAYKR-UHFFFAOYSA-N 324.188 5.067 0 40 DKAB C[C@H](NCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 8497389 GAAOIVJZNULHPE-IWUURBKTSA-N 303.877 5.035 0 40 DKAB Cc1ccccc1NC(=O)COc1ccc(C2CCCCC2)cc1 9141439 FTQVDDFFBREBQC-UHFFFAOYSA-N 323.436 5.060 0 40 DKAB Clc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)c2Cl)cc1 12395019 FJPCXDQEACCBTM-UHFFFAOYSA-N 323.610 5.704 0 40 DKAB CCC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 15319893 OPZGPANQUQYGPE-MRXNPFEDSA-N 321.342 5.228 0 40 DKAB O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1CCCCCC1 15628335 JPFHCXSVHZGXFC-UHFFFAOYSA-N 319.857 5.085 0 40 DKAB CCCCC1CCC(C(=O)Nc2cccc3cccnc23)CC1 15835465 DWXDWWBMFVORHT-UHFFFAOYSA-N 310.441 5.170 0 40 DKAB Cc1cccc(-c2nc3ccc(Br)cc3s2)c1 73638548 MVGBFHHUNVCLLO-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB CC(C)c1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1 216739735 WUAQZKAPJAJQON-UHFFFAOYSA-N 302.377 5.409 0 40 DKAB CC(C)c1ccccc1NC(=O)CCc1cccc2ccccc12 222666441 ALUNYNLKPDZHLA-UHFFFAOYSA-N 317.432 5.535 0 40 DKAB Cc1cccc(NCc2cccc(OCc3ccccc3F)c2)c1 409120537 ZTNSFEXBSXGTOB-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCC(CC)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575361023 NXYKENCXPBMHIS-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB Cc1ccc2c(-c3oc4ccc(C)cc4c3C)cc(=O)oc2c1 491163 QBFVPWCOZFHEON-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic CCCCCc1ccc(-c2ccc(Br)cc2)nc1 3065653 BZTGYWFOKJWBPU-UHFFFAOYSA-N 304.231 5.244 0 40 DKAB CCOc1ccc(-c2nc(Nc3ccccc3)sc2C)cc1 5333038 KEDFKQDQISWIIP-UHFFFAOYSA-N 310.422 5.261 0 40 DKAB C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 7524586 QAYIDHLDHOXCIP-AWEZNQCLSA-N 311.812 5.451 0 40 DKAB 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 104200847 QSAPPJOAPWZMLU-OMBANNHQSA-N 322.448 5.017 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)c1C 585162590 VZJYFAZDSQEGOH-KIVLHGCHSA-N 323.480 5.571 0 40 DKAB Clc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 2452578 PNBHNKBOEHRMPV-UHFFFAOYSA-N 315.803 6.222 0 40 DKAB Cc1ccc(-c2cc(Nc3cccc(Cl)c3C)nc(C)n2)cc1 12016182 TVRBSSKMJIFXOK-UHFFFAOYSA-N 323.827 5.466 0 40 DKAB CC[C@@H](C)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 14630256 LSYRMRDRPKCKSC-LLVKDONJSA-N 309.331 5.593 0 40 DKAB Cc1ccnc(Nc2nc(-c3cc(C)c(C)cc3C)cs2)c1 33170801 IGHXRAOUBDDHBZ-UHFFFAOYSA-N 309.438 5.182 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1c(F)cccc1Cl 95916021 RMTDQIGJBUNNTQ-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB Cc1ccc(-c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 97105909 IKWXQHCIHNAHFL-UHFFFAOYSA-N 309.412 6.186 0 40 DKAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)[C@@H]2C(c1ccccc1)c1ccccc1 100365114 AVDVYMLVSQDTMG-ZVXPMLRVSA-N 320.476 5.252 0 40 DKAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccc(Cl)cc1)C2 100994582 SGWSIGFLUHZPJZ-JDSLSITLSA-N 307.821 5.103 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CCC21OCCO1 118940388 BVEYNGJVGWLIBR-DEPCRRQNSA-N 316.485 5.082 0 40 DKAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)CCC[C@H]32)C1 253596350 QJHPWKSKVITBLP-FGKHCZQVSA-N 302.502 5.624 0 40 DKAB CNc1ccccc1C(C)(C)c1cc(-c2ccccc2C)no1 3206900 DBXCVWKHCFVSJS-UHFFFAOYSA-N 306.409 5.018 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)O 12495581 VBQNSZQZRAGRIX-SWFISBABSA-N 320.473 5.428 0 40 DKAB endogenous,in-man Fc1cc(-c2cccc(Br)c2)cc(C(F)(F)F)c1 95740184 SRLDZVCXUIYTDX-UHFFFAOYSA-N 319.095 5.274 0 40 DKAB Cc1cc(C)c(NC(=O)CCc2cccc3ccccc23)c(C)c1 222666084 RSLQRBDTYYSRJB-UHFFFAOYSA-N 317.432 5.336 0 40 DKAB Cc1cc(C)c(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C 223505897 AHNNLGTYOOECQY-GOSISDBHSA-N 309.453 5.028 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1 409047791 PMSQKVMLINYAGI-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB Cc1ccccc1C1CN(C(c2ccccc2)c2ccccc2)C1 1857794371 RJSNHALZKJIGES-UHFFFAOYSA-N 313.444 5.184 0 40 DKAB CCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)Nc2ccccc21 2278823 IEWUOHBNFNISPL-UZLBHIALSA-N 322.452 5.155 0 40 DKAB FC(F)(F)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2584310 OFYUASAFKNCGBJ-UHFFFAOYSA-N 318.336 5.972 0 40 DKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1F 15577458 CMPJYURJAVFTMB-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB CC(=C/c1ccccc1)/C=C/c1nc(-c2ccc(C)cc2)cs1 33672169 UAEZHPYDLPTNKT-JPVUGRAOSA-N 317.457 6.235 0 40 DKAB FC(F)(F)c1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1 36159894 ISPYNXGXZRLLHM-UPHRSURJSA-N 317.137 6.183 0 40 DKAB in-vitro Cc1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 37624145 CRVQRLGRMRTORV-UHFFFAOYSA-N 309.412 6.120 0 40 DKAB CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C 257345634 DIRFKRKDYVZWDV-HHIVTAMRSA-N 302.502 5.624 0 40 DKAB Cc1ccn2c(Nc3ccccc3C)c(-c3ccsc3)nc2c1 427502 KCIAGCDEOKTZNG-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB Cc1ccc(-[n+]2c(-c3ccccc3)csc2NC(C)(C)C)cc1 2676888 DHKOUVIHFGQKGR-UHFFFAOYSA-O 323.485 5.211 0 40 DKAB Clc1cccc(/C=C/c2nc3ccccc3s2)c1Cl 5705089 QRRYSJCVIHTFOY-CMDGGOBGSA-N 306.217 5.774 0 40 DKAB CC(C)(C)c1ccc(C(=O)NCCC2CCCCCC2)cc1 10542444 LEQRBSWILRWQIO-UHFFFAOYSA-N 301.474 5.074 0 40 DKAB Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C(C)C)cc1)C=CO2 33321258 AYHGNZDIKULMBP-UHFFFAOYSA-N 319.404 5.047 0 40 DKAB Cc1cccc(C(=O)Nc2ccccc2Sc2ccccc2)c1 59241285 CZIRLPHDJFKRDR-UHFFFAOYSA-N 319.429 5.399 0 40 DKAB Cc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1Cl 73634687 FLMYGBRWERXCGE-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB COc1cccc(-c2c(C)cnc3c(C(F)(F)F)cccc23)c1 96179497 MMTNTVXAMDADBV-UHFFFAOYSA-N 317.310 5.238 0 40 DKAB CCCCc1ccc2nc(NC(=O)c3ccc(C)cc3)sc2c1 3311252 MSRZTOUOVIXNEY-UHFFFAOYSA-N 324.449 5.200 0 40 DKAB Cc1ccccc1[C@@H]1N=C(O)c2c(-c3ccccc3)csc2N1 4571796 DKJUOVKJGADHJH-QGZVFWFLSA-N 320.417 5.152 0 40 DKAB Cc1ccc(-c2nc(Nc3ccc(Cl)cc3)sc2C)cc1 5610758 PHJHOCFEVVMABO-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Fc1ccc2nc(-c3ccc(-c4ccccc4)cc3)sc2c1 45919989 GSUHFLYIFCVKOV-UHFFFAOYSA-N 305.377 5.769 0 40 DKAB CCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1 66351944 TYZNCUASDJPXMP-UHFFFAOYSA-N 300.392 6.316 0 40 DKAB Cc1ccc(-c2cc(C)nc(SCc3ccccc3)n2)cc1 409384993 HCWRIGMWYLCTBX-UHFFFAOYSA-N 306.434 5.053 0 40 DKAB CCCC(CCC)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361396 AFIBEXHXWLAWHA-UHFFFAOYSA-N 322.754 5.638 0 40 DKAB C[C@H](CC(=O)c1ccc(Br)c(F)c1)CC(C)(C)C 575362134 GZEWQDHJTKQIKC-SNVBAGLBSA-N 315.226 5.233 0 40 DKAB CSc1nc(Oc2ccc3ccccc3c2)c2ccccc2n1 1392712 BMDYGFPZFHNCRU-UHFFFAOYSA-N 318.401 5.297 0 40 DKAB aggregator CCC[C@H]1O[C@@H](c2ccc(OCCC(C)C)cc2)OC[C@H]1CC 1695547 FPQMJKLVQAHZBH-AHRSYUTCSA-N 320.473 5.352 0 40 DKAB CCc1ccc(C)c2c(Sc3ccc(OC)cc3)cc(C)c-2c1 2139576 RHPPTOIVIGOTLT-UHFFFAOYSA-N 322.473 6.130 0 40 DKAB biogenic Cc1c(-c2ccc(Br)cc2)nc2ccccc2c1C 7847382 DRMTYQWGGQPRET-UHFFFAOYSA-N 312.210 5.281 0 40 DKAB Fc1ccc(-c2nc(Cl)cc(-c3ccc(Cl)cc3)n2)cc1 78401195 FBOQEIZTBANDRI-UHFFFAOYSA-N 319.166 5.257 0 40 DKAB CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 3831444 VGKDLMBJGBXTGI-PXAZEXFGSA-N 306.236 5.180 0 40 DKAB biogenic,in-vitro Clc1cc(Cl)c(-n2cccc2)cc1OCc1ccccc1 4053021 JSRMOPZKXAGXMO-UHFFFAOYSA-N 318.203 5.363 0 40 DKAB CCCCSCCCCCCCCCCC(=O)NCC 5298526 RBYODVUEQYJYOE-UHFFFAOYSA-N 301.540 5.167 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1 10328383 ORGSDAIYZFNTTJ-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB FC(F)(F)Oc1ccc(-c2cccc(Br)c2)cc1 95739476 PTUOIHUSEXFGHF-UHFFFAOYSA-N 317.104 5.015 0 40 DKAB Brc1ccc(-c2csc(-c3ccccc3)n2)cc1 479929 CCRRTAIYVFVIKB-UHFFFAOYSA-N 316.223 5.240 0 40 DKAB Cc1cccc2nc(-c3ccsc3)c(Nc3ccccc3)n12 3911531 NGFIXBSYMULOPY-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB CC[C@@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(C)cc1 7559128 XGMMHZAYZMEIJX-QGZVFWFLSA-N 312.482 5.050 0 40 DKAB O=C(Nc1ccc(F)cc1F)c1cccc2c(Cl)cccc12 9141630 BIIIKPYITJERMP-UHFFFAOYSA-N 317.722 5.024 0 40 DKAB Cc1cc(C)cc(NC(=O)CSc2cccc3ccccc23)c1 32691825 JNRDALJXYIUAEG-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CCN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217257 OMPNYCMIYSSZLY-QGZVFWFLSA-N 304.503 5.053 0 40 DKAB CCCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223224973 XUUKUJWOAUTHBY-RDJZCZTQSA-N 317.473 5.039 0 40 DKAB Clc1ccccc1COc1ccc(OCc2ccccc2)cc1 361545 XFXWNKYZPPOQEU-UHFFFAOYSA-N 324.807 5.498 0 40 DKAB CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1 558157 SKSCPYJOLVDKPP-SNVBAGLBSA-N 300.789 5.244 0 40 DKAB O=C([C@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23)[C@@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23 4538248 RUYQPELUFWGKPT-VGLNAJPOSA-N 322.492 5.321 0 40 DKAB COc1cc2ccccc2cc1C(=O)Nc1ccccc1C(C)C 5673219 QIAHEKYBFIHTCO-UHFFFAOYSA-N 319.404 5.224 0 40 DKAB CCc1cc2c(SCc3cccc(Cl)c3)ncnc2s1 7781241 MUASCRKSQMYGQM-UHFFFAOYSA-N 320.870 5.199 0 40 DKAB C[C@H]1CCCc2c1nc1c(oc3ccccc31)c2-c1ccco1 12549563 DVHUWTVRDZANKI-LBPRGKRZSA-N 303.361 5.681 0 40 DKAB Cc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1C 13788669 ORAOAHLGVSIXPP-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CSc1oc(-c2ccccc2)nc1-c1nc2ccccc2s1 27562136 PKGOLUVOJMXMPA-UHFFFAOYSA-N 324.430 5.340 0 40 DKAB Cc1ccc(C(=O)CCC(=O)Nc2ccccc2C(C)C)cc1C 32904789 LEVDPBILUKBXRG-UHFFFAOYSA-N 323.436 5.028 0 40 DKAB CC(C)c1ccc2oc(Nc3nc4ccccc4s3)nc2c1 57352511 LMPSKWNUXPSLKI-UHFFFAOYSA-N 309.394 5.305 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C 118925574 QJXBAUPOZIECOH-SYBPFIFISA-N 320.492 5.572 0 40 DKAB Cc1cccc(NC(=S)NC2(c3cccc(C)c3)CCCC2)c1 225840540 GCLMVQFLSPBIMZ-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CC[C@@H](C(=O)c1ccc(Br)c(C)c1)c1ccccc1 575362409 YTLCBPUCVKRTKX-OAHLLOKOSA-N 317.226 5.134 0 40 DKAB O=C(Nc1ccccc1Cl)c1ccccc1-c1ccccc1 382744 SFLIRAKFMDZUMH-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB c1ccc(-c2c[nH]c(SCc3cccc4ccccc34)n2)cc1 8769904 VFJRCKQDZCBVCY-UHFFFAOYSA-N 316.429 5.522 0 40 DKAB Cc1cc(C)c(NC(=O)c2cccc3c(Cl)cccc23)c(C)c1 9141658 MULGQFJNHZOGRZ-UHFFFAOYSA-N 323.823 5.671 0 40 DKAB Fc1ccc(-n2cc(-c3ccccc3)c(-c3ccccc3)n2)cc1 26897129 CBVYJJPFMLQKMJ-UHFFFAOYSA-N 314.363 5.345 0 40 DKAB C[C@H](CC(=O)c1sccc1Br)CC(C)(C)C 87630252 CXXCAZYMJMKWDO-SECBINFHSA-N 303.265 5.156 0 40 DKAB CCC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC 4030844 PKBJXKBRDPQZEK-FNAHDJPLSA-N 323.480 5.020 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@H]1CCCc2ccccc21 4072314 ZWILIRVZCTXQMG-FQEVSTJZSA-N 317.388 5.466 0 40 DKAB O=C(NC1CCCCCCC1)c1ccc(-c2ccccc2)cc1 5604508 XSCAFMURMNEULI-UHFFFAOYSA-N 307.437 5.196 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Nc1cccc2ccccc12 16611274 SYSJFVLNNRKYJU-HNNXBMFYSA-N 318.420 5.997 0 40 DKAB Fc1ccc(CNc2ccc(SC(F)(F)F)cc2)cc1 35041205 HBPNHINYDBUTMD-UHFFFAOYSA-N 301.308 5.050 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2C[C@H]3CC[C@H]1[C@H]2C3 227045927 OQECFXTZPDECGI-NGKICAJHSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro Cc1ccc(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 409110759 GNAJXISZYRUQIK-OAHLLOKOSA-N 321.445 5.268 0 40 DKAB CC(C)CC[C@]1(CCNCc2ccco2)CCO[C@@H](C(C)C)C1 2112126 OWNGTDCHVSMLEV-UXHICEINSA-N 321.505 5.017 0 40 DKAB biogenic CC(C)c1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 5912833 JPTJGLNZHYKIEY-OVCLIPMQSA-N 321.464 5.759 0 40 DKAB CC(=O)c1c(C)nc2c(oc3ccccc32)c1-c1cccs1 8718052 FFQPDPKGDMCCBS-UHFFFAOYSA-N 307.374 5.221 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(C)cc1 13931667 JVGRFKZFRDYNJR-INIZCTEOSA-N 318.873 5.086 0 40 DKAB Cc1ccc(C)c(O[C@H](C)CNc2cc(Cl)ccc2Cl)c1 19738057 BAEVJAJRNLMEEK-CYBMUJFWSA-N 324.251 5.490 0 40 DKAB CCCCN1CCC[C@H]1c1cccnc1SC1CCCCC1 72217307 CCUJLMQVNZBJJO-SFHVURJKSA-N 318.530 5.443 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccc2ccccc2c1 195612396 YHUQADRCABCCKK-UHFFFAOYSA-N 321.445 5.593 0 40 DKAB CC[C@H](C(=O)c1ccc(OC)c(C(F)(F)F)c1)c1ccccc1 575360635 KKUXVLDQNUQSEP-AWEZNQCLSA-N 322.326 5.091 0 40 DKAB FC(F)(F)Sc1ccc(Nc2nc3ccccc3o2)cc1 2087124838 ABCCVPKMEGYUKH-UHFFFAOYSA-N 310.300 5.183 0 40 DKAB Cc1cc2oc(=O)c3c(c2c2occ(-c4ccccc4)c12)CCC3 95416 BENKKFKZMFSIMS-UHFFFAOYSA-N 316.356 5.003 0 40 DKAB biogenic CCCCN(CCCC)CC[C@@H](O)c1ccc2ccccc2c1 5973416 NAWBEGSDEPSJBD-OAQYLSRUSA-N 313.485 5.166 0 40 DKAB O=C(Nc1cccc2ccccc12)N1CCC[C@@H]2CCCC[C@@H]21 16544924 MHCOHYXYJAQEBM-LPHOPBHVSA-N 308.425 5.026 0 40 DKAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2c(C)cc(C)cc2Cl)C1(C)C 32843315 HZKLFJLUDBSVFC-ZFWWWQNUSA-N 305.849 5.134 0 40 DKAB Cc1ccc2oc(Nc3nc4c(C)cc(C)cc4s3)nc2c1 57352878 UBZPIOCZMXCMRF-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB CCCc1ccc(-c2ccccc2[C@H]2CC[C@H](CCC)CC2)cc1 100796884 MAUPRCAAYLDMGS-GRGXKFILSA-N 320.520 7.380 0 40 DKAB C[C@@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)CCC[C@H]1C 102334090 WMRCJGDOQIQKQM-GUXCAODWSA-N 323.436 5.033 0 40 DKAB CCCC[C@H](CC)COC(=O)c1sc2cscc2c1F 169808094 OAKKYWLMGSWWIM-JTQLQIEISA-N 314.447 5.475 0 40 DKAB CCNc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 226282289 JZADVZZJMLFFLD-UHFFFAOYSA-N 314.388 5.594 0 40 DKAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)C1CCCCC1 124820 KWHBINBFCYGZAS-UHFFFAOYSA-N 319.404 5.619 0 40 DKAB Clc1ccc(SNSc2ccc(Cl)cc2)cc1 126880 ZESYXVZLUMVSHS-UHFFFAOYSA-N 302.251 5.297 0 40 DKAB CC(=O)c1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1 241093 MLHBEXVQWODHDJ-UHFFFAOYSA-N 316.187 5.411 0 40 DKAB Cc1ccc(N[P@](C)(=O)Oc2ccc(C(C)C)cc2)cc1C 3212740 AZZHFMRAXFXUQJ-JOCHJYFZSA-N 317.369 5.741 0 40 DKAB CCc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 4666393 MYCCDOZYHIYQTE-INIZCTEOSA-N 309.453 5.190 0 40 DKAB C[C@@]12CC3CC(NCc4c(F)cccc4Cl)(C1)C[C@](C)(C3)C2 8534499 HRMWKAMDWYLFEO-DFDFAMMDSA-N 321.867 5.318 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 36940737 BJNWMPYCZVDBQJ-UHFFFAOYSA-N 307.220 5.522 0 40 DKAB Fc1ccc(SCc2c(F)cccc2Cl)cc1Cl 95733315 JQAGUEWSLOBBSL-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB Cc1ccc(CSc2nc(C)c3cc(C)c(C)cc3n2)cc1 549277 GEYABRZNOJYFSR-UHFFFAOYSA-N 308.450 5.156 0 40 DKAB CCCCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 3898504 OYDNOYGDPZKEJO-UHFFFAOYSA-N 310.422 5.092 0 40 DKAB C[C@H](Nc1ccnc2cc(Cl)ccc12)c1ccccc1Cl 5937040 TWDVJZQCVYCIRD-NSHDSACASA-N 317.219 5.715 0 40 DKAB Cc1cc2nc(-c3cccc(NC(=O)CC(C)C)c3)oc2cc1C 9141172 USHFHLCTQIULNH-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CCCOc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1 14036487 QVDOBOYEUXWEMB-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB Cc1ccc(-c2cc(Nc3ccc(Cl)cc3)nc(C)n2)cc1 19822010 GCSJVRMQFIJXKE-UHFFFAOYSA-N 309.800 5.157 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)c(F)c1 71760549 MQUFMVBRKRVGTG-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CCOc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 106957038 JLMLLETWPOQSDR-UHFFFAOYSA-N 314.187 5.143 0 40 DKAB CC(C)=C1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 245174451 YMYYMYRWMQZHAW-YJEOXQBPSA-N 316.529 5.726 0 40 DKAB biogenic CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1 253617531 TXYFUEPNZQAHME-FAXLKHNMSA-N 318.501 5.351 0 40 DKAB CCOc1c(Cl)cc(CNc2cc(C)ccc2C)cc1Cl 409110952 AJOFIJPLWJVTII-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB Fc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 62542 VOECJTAUKDLBLM-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 3437371 OZHKWDQEFWEDNX-GFCCVEGCSA-N 321.342 5.471 0 40 DKAB Clc1ccc(/C=C/C2=CCN(Cc3ccccc3)CC2)cc1 6228336 UNWGASZFYONXNJ-VOTSOKGWSA-N 309.840 5.186 0 40 DKAB Cc1cc(C)c2oc(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 9141134 HIBKESFPNHNWRB-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 100003520 WDECTZREPSJUQW-WNKDZCFJSA-N 306.440 6.455 0 40 DKAB CC[C@@H](C(=O)c1cccc(F)c1C(F)(F)F)c1ccccc1 575360084 CWSJZJBOCANIQH-GFCCVEGCSA-N 310.290 5.221 0 40 DKAB Cc1ccc(C(=O)C[C@H](Sc2ccccc2)c2ccco2)cc1 86150 FSZNFKMNTABFSD-FQEVSTJZSA-N 322.429 5.694 0 40 DKAB CCc1cc2c(cc1-c1csc(N)n1)C(C)(C)CCC2(C)C 112420 PYUHULKLOHTTPP-UHFFFAOYSA-N 314.498 5.304 0 40 DKAB c1ccc2c(CSCc3cccc4ccccc34)cccc2c1 1665359 DAQRZDDIMCDMPZ-UHFFFAOYSA-N 314.453 6.426 0 40 DKAB in-vitro CCNC(=O)C(CCC1CCCCC1)CCC1CCCCC1 4683135 JOBXFLUYWJWVPD-UHFFFAOYSA-N 307.522 5.460 0 40 DKAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(C)c1 224465912 KGNBUIAYUZOQOM-INIZCTEOSA-N 309.453 5.092 0 40 DKAB CCCOc1ccc(CNc2cccc(C)c2C)cc1Cl 409113678 FPIRBNZASFSTFU-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB CCc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O 488997 XBWZIPRDTJDCPP-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB biogenic c1ccc(CSC2(SCc3ccccc3)CCCC2)cc1 1638862 PQHMYYKJZLCSJD-UHFFFAOYSA-N 314.519 6.124 0 40 DKAB CC(C)c1ccc(C(=O)CCC(=O)c2ccc(C3CC3)cc2)cc1 1671670 MPQMFKZRCAKWRS-UHFFFAOYSA-N 320.432 5.533 0 40 DKAB c1ccc(Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1 3268210 KOOXDKCPRBHTHS-UHFFFAOYSA-N 318.401 5.832 0 40 DKAB CC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 4666160 MVJRMUKPAJVISZ-GFCCVEGCSA-N 308.208 5.126 0 40 DKAB OC1(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4900487 FQDVKBMDOKJCGL-ZWRCUJBNSA-N 304.861 5.154 0 40 DKAB Cc1ccc2nc(-c3ccc(C)c(NC(=O)CC(C)C)c3)oc2c1 9141164 CTFFYPUWMNMWNF-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Cc1ccc(N(Cc2cccs2)C(=O)Nc2ccccc2)cc1 11914874 JGJCXNSCOGJUDP-UHFFFAOYSA-N 322.433 5.295 0 40 DKAB S=c1scc(-c2ccc(Cl)cc2)n1CN1CCCCC1 20479070 KQDSJVRWZVQPMZ-UHFFFAOYSA-N 324.902 5.043 0 40 DKAB Cc1ccc(-c2cc(C(F)F)nc(NC3CCCC3)n2)cc1C 36613852 KNDPJABITRCFLP-UHFFFAOYSA-N 317.383 5.053 0 40 DKAB Clc1ccc(Cc2nc3cc(-c4ccccc4)ccc3o2)cc1 73638789 LTXJQQOZYBNURF-UHFFFAOYSA-N 319.791 5.739 0 40 DKAB CCN(c1ccc(Br)cc1Cl)C1CCCCC1 95915814 SHPQCLMISHHBND-UHFFFAOYSA-N 316.670 5.262 0 40 DKAB c1ccc2c(c1)C[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]1C2 104040522 YGQJKXWPJHZTQU-KFGJODCASA-N 308.424 5.309 0 40 DKAB CC[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118935389 QFAZPEDTIVADJB-MHGNSZAHSA-N 304.518 5.416 0 40 DKAB c1ccc2cc(-c3nc4cc(-n5cccc5)ccc4o3)ccc2c1 226246812 NJNDAPMGJMRVLD-UHFFFAOYSA-N 310.356 5.439 0 40 DKAB Clc1ccc(CSc2nc3cc4ccccc4cc3[nH]2)cc1 409391784 LGXNIFLVOXLVFZ-UHFFFAOYSA-N 324.836 5.662 0 40 DKAB Clc1ccc(-c2nnsc2SC2CCCCC2)cc1 1385704 MFLTXDDANBYEJP-UHFFFAOYSA-N 310.875 5.283 0 40 DKAB c1csc(C2=Nc3ccccc3N[C@H](c3cccs3)C2)c1 1408932 YEIZXRPUJRBUHU-AWEZNQCLSA-N 310.447 5.487 0 40 DKAB OC1(c2ccc(Cl)cc2)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 4900482 JURZIEQMPUPRTR-TWHOJGMMSA-N 304.861 5.154 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1F 6966838 ZHHRLQJUZXPLJB-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@@H]2C[C@@]3(CC[C@@]21C)CS3 12654893 DIUZTQQXMLPAQB-KCGBQYDYSA-N 316.554 6.215 0 40 DKAB biogenic Cc1ccc(C)c(O[C@H](C)CNc2ccc(C)c(Cl)c2)c1 19737945 UWNPQAHFGVUHQE-OAHLLOKOSA-N 303.833 5.145 0 40 DKAB COc1cccc2cc(C(=O)Nc3c(C)cccc3C(C)C)oc12 19887885 AEADFTWLPLEJHA-UHFFFAOYSA-N 323.392 5.126 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Cc1cccc2ccccc12 1017146 GONFLVQIERGGFT-INIZCTEOSA-N 317.432 5.535 0 40 DKAB CC1CCC(C(=O)[C@H]2CCCC[C@@H]2CC2CCCCC2)CC1 1579188 ICYZFOKXGOIZSE-HFPIOELMSA-N 304.518 6.159 0 40 DKAB c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)cc1 1580981 OWPJBAYCIXEHFA-UHFFFAOYSA-N 306.408 6.688 0 40 DKAB C(=C/c1nc2cc(-c3ccccc3)ccc2o1)\c1ccsc1 6475988 IIUUQFZYYRKRHZ-RMKNXTFCSA-N 303.386 5.727 0 40 DKAB CCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1 7262400 DBYLDGZRZVSBMS-UHFFFAOYSA-N 324.251 5.072 0 40 DKAB Cc1cccc(NC(=O)c2sccc2-c2ccccc2)c1C 12937582 RECMQDXJIFAZAA-UHFFFAOYSA-N 307.418 5.284 0 40 DKAB CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 22521488 GBUXUBUQQKPVMQ-NRFANRHFSA-N 315.416 5.235 0 40 DKAB CSc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1 44845239 NJOWEBBQTPBCGO-UHFFFAOYSA-N 306.818 5.014 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 288799 SEYAYBDLEDKMMY-LLVKDONJSA-N 322.235 5.759 0 40 DKAB CN(C)CCC[C@@H]1Sc2ccccc2Sc2ccccc21 347760 MUBRJEKKJANJNX-INIZCTEOSA-N 315.507 5.326 0 40 DKAB CC1(C)Nc2ccccc2-c2c1sn(-c1ccccc1)c2=S 495305 SUIAWEQQIJHUPL-UHFFFAOYSA-N 324.474 5.596 0 40 DKAB Clc1ccc(OCc2cc(-c3ccccc3)no2)c(Cl)c1 1393806 LZTFBZHIRAVIKX-UHFFFAOYSA-N 320.175 5.227 0 40 DKAB CC1CCN([C@H](Cc2ccccc2Cl)c2ccccc2)CC1 1668049 DAXPKKPCMVPIPV-HXUWFJFHSA-N 313.872 5.356 0 40 DKAB CC(C)(C)c1ccc(O)c(Cc2cc(C(C)(C)C)ccc2O)c1 1679635 RXAGDDKHRDAVLM-UHFFFAOYSA-N 312.453 5.284 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1nc2ccc(Cl)cc2s1 2083927 WXUUCQNRYKYCSB-JTQLQIEISA-N 310.850 5.105 0 40 DKAB Cc1ccc(C(=O)COc2ccc(C3CCCCC3)cc2)cc1 2747455 ZBWWTPRKUNMHMX-UHFFFAOYSA-N 308.421 5.304 0 40 DKAB Fc1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1 4106905 JNPWUSIIOFTRAD-UHFFFAOYSA-N 316.335 5.228 0 40 DKAB Fc1cccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)c1 6049233 PRQFFCHBJXSSDP-FMIVXFBMSA-N 315.347 5.804 0 40 DKAB Cc1ccc(NC(=O)c2oc3ccc(F)cc3c2C)c(Cl)c1 8210316 FLZBJBKXFOEJBJ-UHFFFAOYSA-N 317.747 5.094 0 40 DKAB COc1ccc(/C(=C(\c2ccc(OC)cc2)C2CC2)C2CC2)cc1 17289572 WQLXJKNXCMRHHS-DQRAZIAOSA-N 320.432 5.435 0 40 DKAB CCCC/C=C\CCCCCCCC/C=C/CCOC(C)=O 33839676 VVJPJXKHBZNADP-ZSTZHTMOSA-N 308.506 6.363 0 40 DKAB CCCCN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212163 HSGGVSGDFKPCRA-LJQANCHMSA-N 310.441 5.201 0 40 DKAB Cc1cc2nc(-c3cc(Cl)c(N)c(Cl)c3)oc2cc1C 569817 FACFJWQODVHSTB-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB C[C@@H](Sc1ncnc2ccccc12)c1ccccc1Cl 7004196 LNAKFZYMWLZYTK-LLVKDONJSA-N 300.814 5.137 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1 7382797 UVCGQEVRBPMBKP-INIZCTEOSA-N 322.452 5.053 0 40 DKAB CCc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 44844823 SZOOKPGVBYVICW-UHFFFAOYSA-N 309.196 5.200 0 40 DKAB CCc1ccc2oc(=O)cc(-c3oc4ccc(C)cc4c3C)c2c1 490475 FUACYXNVQSPHQW-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB biogenic CC(=O)c1c(C)nc2ccccc2c1-c1cccc2ccccc12 1092565 CPJMCICRGARQCG-UHFFFAOYSA-N 311.384 5.566 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21CS1 4026121 JFDOJKGTOKPEKW-XGXHKTLJSA-N 316.510 5.004 0 40 DKAB biogenic Cc1ccccc1NC(=O)CSc1ccc(C(C)(C)C)cc1 4740846 OARWCFDXNBNWIX-UHFFFAOYSA-N 313.466 5.023 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1 16243495 LVPYIESWZJBUAW-UHFFFAOYSA-N 304.846 5.272 0 40 DKAB CCc1ccccc1Nc1ccnc(Nc2ccccc2CC)n1 19910278 LNNKDXTVPOWWFT-UHFFFAOYSA-N 318.424 5.089 0 40 DKAB Cc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1 20156757 ZICYUAVLRDNUKX-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1ccc(Cl)cc1 35193740 CEPVTJONKPMMAZ-UHOFOFEASA-N 309.837 5.349 0 40 DKAB Cc1ccc(CNCc2cccc(Oc3ccccc3)c2)s1 61107347 JQAQHCXQOADCFA-UHFFFAOYSA-N 309.434 5.139 0 40 DKAB CCCCN1CCCC[C@H]1c1cccnc1N(C(C)C)C(C)C 72213041 TTYYIZBTUGIFGM-IBGZPJMESA-N 317.521 5.032 0 40 DKAB CC[C@@H](C)Nc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72213551 JFGUDXOVPXAJJQ-YLJYHZDGSA-N 323.484 5.019 0 40 DKAB CC[C@@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCCC2 223015362 FZMCMJQLXFBNJX-LJQANCHMSA-N 324.493 5.003 0 40 DKAB CC(C)(C)CC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575361213 SXDBURBSWYNOAY-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB CCc1cccc(CC)c1NC(=O)Nc1c(CC)cccc1CC 75268 GNKVSBGOEZBKRE-UHFFFAOYSA-N 324.468 5.580 0 40 DKAB Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1Cl 2198371 ZAWZKCNHDBRLCA-UHFFFAOYSA-N 310.736 5.168 0 40 DKAB biogenic FC(F)(F)c1cccc(/C=C/c2nc3ccccc3s2)c1 5705088 QMIFGWDMXSGHFP-CMDGGOBGSA-N 305.324 5.486 0 40 DKAB CC(C)Oc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 6152108 GHQVMZMGPCDUEK-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB Cc1cccc(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1 13788835 OGLXUBUGBIOHRF-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC[C@H](C)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)CC 17056699 ZXWVYMCDDIUYPA-HDICACEKSA-N 323.480 5.244 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@H]2C[C@H]3CC[C@H]2C3)c1 102769294 FCWHDSZGWRJEIK-URLQWDBASA-N 307.393 5.201 0 40 DKAB CC(=O)O[C@@H]1C[C@]2(C)CCC[C@@H]2[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@@H]21 257345797 JGUIPEZCCTYKJT-KCTPXNJMSA-N 318.501 5.351 0 40 DKAB Cc1ccc(COc2ccc(CNc3cccc(C)c3)cc2)cc1 409119028 QJVJFTUZMJKIOY-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 967307 SZKWMQWGJPCXOF-UHFFFAOYSA-N 308.384 5.478 0 40 DKAB Cc1cc(Cl)ccc1[C@H]1OC(=O)c2c1ccc1ccccc21 1626401 RLYURHIHTZRGEX-GOSISDBHSA-N 308.764 5.061 0 40 DKAB Brc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1 4452675 MWAUNIBIOZTIJC-UHFFFAOYSA-N 323.189 5.967 0 40 DKAB Cc1cc(C)c2oc(-c3ccc(Br)c(C)c3)nc2c1 216733494 POTXNSJAWNOQEM-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)c(C)c1 225632131 IYPMXZHJJCQSIQ-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB Cc1ccc(-c2nc(Nc3ccc(F)cc3)sc2C)c(C)c1 409042279 MDNWDQBPKAZXOU-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB O=C(CCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1 483204 BWSYDPBYGJBNFW-UHFFFAOYSA-N 323.436 5.778 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 1016951 ZFWFMZSTDBVXNY-UHFFFAOYSA-N 315.416 5.729 0 40 DKAB Cc1cccc(C(=O)Oc2ccc(-c3cccc(C)c3)cc2C)c1 1840545 LAHMIMDGTTZMEZ-UHFFFAOYSA-N 316.400 5.498 0 40 DKAB CCCCSc1ncnc2scc(-c3ccccc3)c12 1935730 ODZSTALJEUQXCU-UHFFFAOYSA-N 300.452 5.251 0 40 DKAB Cc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1 3166141 HUCORBCVKSEMCT-UHFFFAOYSA-N 324.449 5.155 0 40 DKAB CCc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 6839945 IEJZRZQGUKICNV-UHFFFAOYSA-N 315.416 5.097 0 40 DKAB Cc1coc2c1c(C)cc1oc(=S)cc(-c3ccccc3)c12 11865533 GCZQJAWBCIWNIU-UHFFFAOYSA-N 306.386 6.192 0 40 DKAB CC(=O)O[C@@H]1C[C@]2(C)CCC[C@@H]2[C@@H]2CC[C@H]3CCCC[C@@]3(C)[C@H]21 25543621 JGUIPEZCCTYKJT-XCEZYFHXSA-N 318.501 5.351 0 40 DKAB Cc1ccc2oc(/C=C/C(=O)Nc3ccc(C)c(C)c3)cc2c1 67339642 FFYAZPSXKUUHRY-VQHVLOKHSA-N 305.377 5.010 0 40 DKAB Cc1ccc(NCc2cccc(OCc3ccccc3)c2)c(C)c1 394428394 WGICBGRSBNYOAP-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl 409059667 WMJBRZXZXFNPSP-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2)cc1 2057637 WQXXLTVDLSMFFH-UHFFFAOYSA-N 304.389 5.357 0 40 DKAB CC[C@@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)c1ccccc1 12611829 KKJPXCBARGIPAT-IIBYNOLFSA-N 317.432 5.211 0 40 DKAB CN(C)c1ccc([C@H]2O[C@H]3CCCC[C@@H]3C3=CCCC[C@H]32)cc1 12654761 FMGWLRGHPXVIMS-MXEMCNAFSA-N 311.469 5.109 0 40 DKAB CNc1ccc(/C=C2/C=Cc3ccccc32)cc1Br 17427233 SJZUDCRSPDTUAH-UVTDQMKNSA-N 312.210 5.058 0 40 DKAB O=C(c1cccc(Cl)c1)c1ccc2c(c1)Cc1ccccc1-2 33829179 BYCULHXMOSCHIW-UHFFFAOYSA-N 304.776 5.142 0 40 DKAB Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c2cccnc12 41156788 KKHBRLQMWOVYFR-UHFFFAOYSA-N 318.420 5.093 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCC[C@H]2CCCCN2)cc1 42773166 XMHMPXRZVRCIDA-GOSISDBHSA-N 317.517 5.311 0 40 DKAB Fc1cc(SCc2ccc(F)c(Cl)c2)ccc1Cl 95733448 ZBJHALBXPJTRAD-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB Clc1cc(Cl)cc(-c2nc3ccc(Cl)cc3s2)c1 216750069 DEWUDDRCTFNYOB-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2[C@H]3CCC=CCCC=CCC[C@H]32)c1C 252633105 VZJYFAZDSQEGOH-KXTWHKPSSA-N 323.480 5.571 0 40 DKAB C1CCC(=C2CCCC[C@@H]2NCCCNC2CCCCC2)CC1 255189046 NIWOIGCKRQIPRE-NRFANRHFSA-N 318.549 5.092 0 40 DKAB Cc1ccc2nc(-c3ccc(Cl)cc3)c(NC(C)(C)C)n2c1 320363 YVZCBZNLFOGJHJ-UHFFFAOYSA-N 313.832 5.174 0 40 DKAB C[C@@H]1C2=C(Oc3ccccc3[C@H]2c2ccccc2)c2ccccc21 3185638 SGVRBPQCPYFTFT-OYHNWAKOSA-N 310.396 5.739 0 40 DKAB C[C@]1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1 3894002 SDDSPCJRSZADIQ-JOCHJYFZSA-N 312.416 5.538 0 40 DKAB biogenic c1ccc(Sc2ccc(-c3ccc4ccccc4n3)cc2)cc1 4051715 GPGGKXZKNIYVTJ-UHFFFAOYSA-N 313.425 6.053 0 40 DKAB C[C@@H](CCc1ccccc1)NCc1ccc(Cl)cc1Cl 4688988 OTNJFCYELHWUEZ-ZDUSSCGKSA-N 308.252 5.104 0 40 DKAB Cc1cc(C)c(NC(=O)c2cc3c(s2)CCCC3)c(Cl)c1 5611839 BQVKPDGRKUCSSU-UHFFFAOYSA-N 319.857 5.149 0 40 DKAB CC(C)C(NC(=O)CC(c1ccccc1)c1ccccc1)C(C)C 13716985 YJOLMPZRBCMQAQ-UHFFFAOYSA-N 323.480 5.005 0 40 DKAB CCc1ccc(CNc2ccc(SC(F)(F)F)cc2)cc1 37067768 WBNMOYFKBYZEBA-UHFFFAOYSA-N 311.372 5.473 0 40 DKAB O=C(O)/C=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 44201344 BVSRGPYASWRSFF-DUXPYHPUSA-N 317.555 5.005 0 40 DKAB CCN(c1cccc(C)c1)c1ccc(Br)cc1F 95915719 BSOZJJPHJLGELM-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(F)(F)C[C@@H]12 118926989 RRNYLJMGACOQAW-UIAIQNDTSA-N 310.428 5.234 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@@H]2C[C@H]3CC[C@@H]2C3)c1 221283 FCWHDSZGWRJEIK-GMBSWORKSA-N 307.393 5.201 0 40 DKAB CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2C(C)C)cc1 1900097 PJVYLQYZZVQDEO-QGZVFWFLSA-N 320.480 5.968 0 40 DKAB biogenic CC[C@@H](c1ccc(C(C)=O)cc1)[C@@H](CC)c1ccc(C(C)=O)cc1 4575286 NXTWZQIOOBCHMA-VXKWHMMOSA-N 322.448 5.779 0 40 DKAB CCCCC/C(=C\c1ccccc1)[C@H]1OCC(C)(C)[C@H](C)O1 4802056 HHFFTBMMWCOEOA-NABABVTKSA-N 302.458 5.438 0 40 DKAB CC1(C)CCCCCC[C@@H]2C[C@H]2CCCCCC(C)(C)C1=O 5538561 APFUKGAGJOUSBI-QZTJIDSGSA-N 306.534 6.549 0 40 DKAB Cc1ccc(Sc2cc(Cl)nc(-c3ccccc3)n2)cc1 5617786 MSFLKOLJQYSVOF-UHFFFAOYSA-N 312.825 5.257 0 40 DKAB O=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 11822986 MCTRTJNUQLFBJW-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB Cc1ccc(-c2[nH]c3ccccc3c2-c2nc3ccccc3[nH]2)cc1 12971090 ZGXVGBRYGNUCSZ-UHFFFAOYSA-N 323.399 5.687 0 40 DKAB CCCC[C@H](CC)CNC(=O)Cc1ccc(-c2ccccc2)cc1 224980583 DAFVSLLNMCVTKZ-SFHVURJKSA-N 323.480 5.229 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C 409112598 FFPYZQSRSYJLAL-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1Cl 409121829 WUKWJGCLJPPFQD-UHFFFAOYSA-N 316.615 5.273 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 139960 UCLKMRWJOLKIFM-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB Cc1cc(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 489331 NICFCSFWKORAPC-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic Cc1cccc(C)c1N[P@](C)(=O)Oc1ccc(C(C)C)cc1 1268675 IQUYFJBVDGSAJR-JOCHJYFZSA-N 317.369 5.741 0 40 DKAB CC(C)(C)c1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1 1772551 VEMCEIKNLWTXRK-MDWZMJQESA-N 314.812 5.256 0 40 DKAB Cc1cccc(C)c1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S 3441754 JIARDHPJKMSXIZ-UHFFFAOYSA-N 314.841 5.472 0 40 DKAB Cc1c(Cl)cccc1-c1ccc(CNCc2cccs2)o1 7538946 FMRXQCRCYYHUQX-UHFFFAOYSA-N 317.841 5.260 0 40 DKAB Cc1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)c1 113940531 UCKCAMUTSLWQLT-UHFFFAOYSA-N 315.372 5.455 0 40 DKAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118914998 QJHPWKSKVITBLP-MQWPULPWSA-N 302.502 5.624 0 40 DKAB Cc1ccc(NC(=S)NC2(c3ccccc3C)CCCC2)cc1 225841037 LTUBOPUOBGGYTL-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)C1CCCCC1 267570 GJOKTRONWSGWLH-UHFFFAOYSA-N 320.392 5.014 0 40 DKAB CCCCN(CCCC)CC[C@H](O)c1ccc2ccccc2c1 1700108 NAWBEGSDEPSJBD-NRFANRHFSA-N 313.485 5.166 0 40 DKAB C[C@@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)nc2ccccc12 6839572 VIPWSFDPOBYCGA-QAPCUYQASA-N 317.436 5.287 0 40 DKAB CSc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1 8534531 GDDIEWDQKPUSOV-JUNHRQJPSA-N 315.526 5.247 0 40 DKAB FC(F)(F)c1cccc(NCc2cc(Cl)cc(Cl)c2)c1 19737623 UYUBBTZWPLIYAT-UHFFFAOYSA-N 320.141 5.624 0 40 DKAB Cc1cc(C)c(NCCOc2ccccc2C(C)(C)C)c(C)c1 19737718 CGJCICLKRUHSQZ-UHFFFAOYSA-N 311.469 5.400 0 40 DKAB CCCCCCc1cc2ccccc2n1C(=O)OC(C)(C)C 26896204 BCOWTROXDJWNQI-UHFFFAOYSA-N 301.430 5.547 0 40 DKAB Cc1ccc(-c2csc(-c3ccnc(Cl)c3)n2)c(C)c1 30447215 GZJCLXAWWJTXBG-UHFFFAOYSA-N 300.814 5.142 0 40 DKAB CCCCCn1cc([C@](C)(O)C2CCCCC2)c2ccccc21 96509969 XVISIOIXUCEMEH-OAQYLSRUSA-N 313.485 5.619 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccc3ccccc3c2)cc1 408711229 JXKFLWPBQZLYRO-UHFFFAOYSA-N 317.432 5.535 0 40 DKAB Cc1ccccc1NCc1ccc(OCc2ccccc2F)cc1 409119788 QIUVTURAMSZVCE-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Clc1cccc(SCSc2cccc(Cl)c2)c1 2362803779 JRGMVSLFYVVDCH-UHFFFAOYSA-N 301.263 5.835 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl 3441389 YCHSQBRGBJPUOB-JTQLQIEISA-N 323.770 5.384 0 40 DKAB Fc1ccc(NCc2csc(-c3cccs3)n2)c(Cl)c1 32753258 WGISYRGGHYVLBP-UHFFFAOYSA-N 324.833 5.276 0 40 DKAB Fc1ccc(-n2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1 73740001 UKLOPTLUPQRBRN-UHFFFAOYSA-N 322.770 5.485 0 40 DKAB CCc1ccc(NCc2ccccc2OCc2ccccc2)cc1 409115375 MFJOZZAVIWAEFN-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB O=C(CCC1CCCC1)c1ccccc1OC(F)(F)C(F)F 575360074 CKXJWBRIYKFPRS-UHFFFAOYSA-N 318.310 5.076 0 40 DKAB Cc1cc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 1728146 VMLQGJAROFACEI-UHFFFAOYSA-N 300.401 5.510 0 40 DKAB Cc1ccc2c(-c3cc4cc(Cl)ccc4o3)cc(=O)oc2c1 2127743 RAECJJHGEYMCTL-UHFFFAOYSA-N 310.736 5.168 0 40 DKAB biogenic CCn1c2ccccc2c2cc(CNCc3cccs3)ccc21 6871196 XQYWOIAETIDHAM-UHFFFAOYSA-N 320.461 5.166 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)O 13507099 YZXBAPSDXZZRGB-BJCBFJDFSA-N 304.474 6.217 0 40 DKAB in-vitro CCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1CC 13509957 MMRIUQBLKOGVAH-UQASEVPWSA-N 322.452 5.011 0 40 DKAB c1ccc(-c2cc3c(c(-c4ccccn4)n2)-c2ccccc2C3)cc1 26897342 KHHYUSQEXMVOMV-UHFFFAOYSA-N 320.395 5.382 0 40 DKAB CC(C)c1ccc(O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)cc1 33327210 DSKROZGFDUHJSW-LBPRGKRZSA-N 314.816 5.480 0 40 DKAB CC(C)=CCC/C(C)=C/[C@@H](O)[C@H](O)/C=C(\C)CCC=C(C)C 39204582 HFFMVWGDLNIHRX-VCVFQVHKSA-N 306.490 5.094 0 40 DKAB Clc1ccc(CC(Cl)(Cl)c2ccc(Cl)cc2)cc1 59305009 LMPOIXNPXNBKJV-UHFFFAOYSA-N 320.046 5.867 0 40 DKAB Clc1ccc(SCc2cccc(Br)c2)cc1 70130589 MTDBNIFSPFLLFM-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB C1=C[C@H](c2ccccc2)N(c2ccccc2)O[C@@H]1c1ccccc1 96319155 AAFSIIXBDGMYQD-YADHBBJMSA-N 313.400 5.477 0 40 DKAB CN(C)[C@H]1CCCC/C=C(\c2ccccc2)[C@@H]1c1ccccc1 104098643 XBVCUFUGHGJSOO-WPANIXQDSA-N 305.465 5.358 0 40 DKAB CCOc1c(Cl)cc(CNc2ccc(C)cc2C)cc1Cl 409121305 XWQGKANQBZXNIW-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C 17300371 DHNOEZIFYVQNAG-QHOCJJNXSA-N 302.502 5.480 0 40 DKAB Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)c(C)o1 28225720 ZOPORHIABWCBSA-UHFFFAOYSA-N 303.446 5.004 0 40 DKAB CCc1ccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1 33642486 ZZJAIYVOCWALIK-UHFFFAOYSA-N 319.404 5.378 0 40 DKAB CC1=[N+](C)c2ccc3ccccc3c2[C@]1(C)Cc1ccccc1 38490586 GMBBKRSBTVEQKQ-JOCHJYFZSA-N 300.425 5.089 0 40 DKAB CCOC(c1ccccc1)(c1ccccc1)c1ccccc1Cl 77285692 QVLBDAGOVAFTIX-UHFFFAOYSA-N 322.835 5.668 0 40 DKAB in-vitro CC(C)c1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 98072804 RSMGYIMROOMMGW-UHFFFAOYSA-N 322.330 5.473 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)C12CC3C[C@@H](CC[C@H](C3)C1)C2 101024425 YUUASLNFWVJXPE-BKEHEOSSSA-N 321.823 5.024 0 40 DKAB COc1c(Cl)cc(-c2nc3cc(C)ccc3o2)cc1Cl 216734609 ZOAZLBPAERDOBH-UHFFFAOYSA-N 308.164 5.119 0 40 DKAB Cc1ccc(C)c(-c2nc(Nc3ccc(F)cc3)sc2C)c1 409044986 WXSIUBDEJBWXNC-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB CCc1ccccc1NCc1cc(Cl)c(OC)c(Cl)c1 409137469 XNEFYLMIZQJCBD-UHFFFAOYSA-N 310.224 5.177 0 40 DKAB Brc1ccc(-c2ccc(C3CCCCC3)cn2)cc1 246196 CCYISOHRANANRZ-UHFFFAOYSA-N 316.242 5.559 0 40 DKAB C1=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)CC1 1730343 GQRZFPGQKQZXCF-RPWUZVMVSA-N 310.440 6.431 0 40 DKAB Cc1ccc(C2=Nc3ccccc3S[C@H](c3ccco3)C2)cc1 8411622 RLNFPEOZXCYLHA-FQEVSTJZSA-N 319.429 5.946 0 40 DKAB CCc1cccc(C)c1NC(=O)c1ccccc1SC(C)C 8478469 FWOHFTLMFYDIAE-UHFFFAOYSA-N 313.466 5.310 0 40 DKAB Cc1cc(-c2nc(Nc3ccccc3F)sc2C)ccc1F 67321999 WVEIGUWMUPQURL-UHFFFAOYSA-N 316.376 5.449 0 40 DKAB COC(=O)/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 1260503853 SREQLAJQLXPNMC-PSZOOYBGSA-N 314.469 5.691 0 40 DKAB in-vitro Cc1cc(C)c2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 949077 ZIPVBKKUYLDEEC-UHFFFAOYSA-N 310.828 5.865 0 40 DKAB Oc1ccc2ccccc2c1CCc1c(O)ccc2ccccc12 1593904 MEMAVMFMCJQZOR-UHFFFAOYSA-N 314.384 5.189 0 40 DKAB Cc1ccc2oc(-c3ccccc3)c/c(=N\Cc3ccco3)c2c1 1805843 HIJMHVPBZBDJJA-ZBJSNUHESA-N 315.372 5.102 0 40 DKAB CC(=O)Nc1cc(C(C)C)c(C2CCCCC2)cc1C(C)C 2272281 DSFUHUQCBRWVIF-UHFFFAOYSA-N 301.474 5.940 0 40 DKAB Cc1ccc(C)c(C(C)(C)CCC(C)(C)c2cc(C)ccc2C)c1 3145586 ZKRWDLCSHSKJAI-UHFFFAOYSA-N 322.536 6.956 0 40 DKAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S 3277791 NDLYHOLVZYDUHN-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB Fc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1ccccc1 5201973 GWLVGNAEQKIXIC-OAQYLSRUSA-N 316.379 5.181 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)cc1C)c1ccc(C)cc1 13931701 LTIUNPATIJSRKD-KRWDZBQOSA-N 312.482 5.050 0 40 DKAB Cc1ccccc1CCNc1ccc(OCc2ccccc2)cc1 19738195 UBQZXQYPKYJNLP-UHFFFAOYSA-N 317.432 5.229 0 40 DKAB COc1c(Cl)cc(CNc2ccccc2Cl)cc1Cl 33601954 BDNQBMRCPHPIHG-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB O=C1Nc2cc(Cl)ccc2/C1=C/c1c(Cl)cccc1Cl 34771938 BFGJXYFCXGCYMP-YFHOEESVSA-N 324.594 5.140 0 40 DKAB O=C1c2c(Oc3ccccc3)cccc2-c2c[nH]c3cccc1c23 85409353 NWVCXADKGJDHES-UHFFFAOYSA-N 311.340 5.172 0 40 DKAB C[C@@H](CC(=O)c1ccc(Br)cc1F)CC(C)(C)C 575362144 IBOSJSLZUOXNJC-JTQLQIEISA-N 315.226 5.233 0 40 DKAB Clc1ccc(Sc2csc(-c3ccccc3)n2)cc1 520352 JHURTKIQSUBVFY-UHFFFAOYSA-N 303.839 5.615 0 40 DKAB Cc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1 1506406 JZNJLFCZSHBOKU-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB CCCCc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)cn12 1791792 JZERSBZFWCYBHF-UHFFFAOYSA-N 320.461 5.867 0 40 DKAB CCCCc1ccc2nc(Nc3nc4ccccc4o3)sc2c1 57352524 XAOSKQJZTGSZDA-UHFFFAOYSA-N 323.421 5.524 0 40 DKAB Cc1ccccc1/C=C\c1ccc(/C=C\c2ccccc2C)cc1 83295952 QKLPIYTUUFFRLV-IQRFGFHNSA-N 310.440 6.644 0 40 DKAB CC/C=C\[Sn](CCC)(CCC)CCC 195764393 UUGGXQSMCAGWJW-UHFFFAOYSA-N 303.078 5.171 0 40 DKAB CC[C@@H](C(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 324099073 LBMGNCVNMUQGHF-OAQYLSRUSA-N 316.400 5.855 0 40 DKAB COc1c(Cl)cc(CNc2cccc(C)c2C)cc1Cl 409120944 XACFKUUVGCLYDW-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB Clc1ncc(COc2ccc(Cl)c3ccccc23)s1 1402030 ONXJMJJQSUIGQY-UHFFFAOYSA-N 310.205 5.182 0 40 DKAB C[C@H]1C=C[C@H](C)c2c(-c3ccccc3)oc(-c3ccccc3)c21 1727355 NOPRCCNEWZCJGU-HOTGVXAUSA-N 300.401 6.390 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1 2517505 XJKXTXRTNUAYPZ-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Clc1cccc(Cl)c1CSc1ncnc2ccccc12 3253509 BIPIQGZLJGUVBP-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CCCCCC3 12970458 ZMHLBHRVTWFLPE-UHFFFAOYSA-N 321.851 6.214 0 40 DKAB CCCCC/C=C/C[C@@H](O)/C=C/C=C/C/C=C/CCCC(=O)O 33838755 ZNHVWPKMFKADKW-DSYNCJRISA-N 320.473 5.188 0 40 DKAB in-vitro FC(F)(F)c1ccc(-c2csc(-c3ccccc3)n2)cc1 66345364 LSMAABODKIIJEU-UHFFFAOYSA-N 305.324 5.496 0 40 DKAB O=C(CCC1CCCC1)c1ccc(C(F)(F)F)cc1Cl 575361576 SPKCQVISIPOFNH-UHFFFAOYSA-N 304.739 5.512 0 40 DKAB c1coc(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c1 134669 VNZCUNRTXSEBAZ-QGZVFWFLSA-N 311.431 5.699 0 40 DKAB CC(=O)O[C@@H]1c2cc(C)ccc2N[C@@H](c2ccc(C)cc2)C1(C)C 172738 JQJLBWJCEPMALM-VQTJNVASSA-N 323.436 5.101 0 40 DKAB Cc1ccccc1Nc1c(-c2cccs2)nc2cccc(C)n12 427513 PJLZBDDSWFTEFJ-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB Clc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 992424 VMOSCSUOEIPZJO-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C/CC/C=C\CC[C@@H]23)c(C)c1 3060872 VNWXMAQEDSQWPX-HEUXLASNSA-N 323.480 5.571 0 40 DKAB CCc1ccc(O[P@](C)(=O)Nc2cccc(Cl)c2)cc1 4119557 BOFFURHZIBMPSE-FQEVSTJZSA-N 309.733 5.216 0 40 DKAB Cc1cc(F)ccc1NC(=O)c1ccccc1Oc1ccccc1 6260302 MRHZLJILWCHZHZ-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB CC(C)(C)c1cc(C(=O)Nc2ccccc2)cc(C(C)(C)C)c1 6615476 HRGITUCVDCUKSC-UHFFFAOYSA-N 309.453 5.534 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(Cl)nc1 7668982 CIRCINSBCCUKLJ-UHFFFAOYSA-N 316.832 5.234 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1 13787922 SEROBMZNHNLLEJ-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB CCCCc1ccccc1NC(=O)/C=C/c1ccccc1Cl 17052631 TXXBOODGXBYKEP-BUHFOSPRSA-N 313.828 5.335 0 40 DKAB CC(C)c1ccccc1NC(=O)c1cc2cc(Cl)ccc2o1 19198629 AGFWCSGXHRLGSJ-UHFFFAOYSA-N 313.784 5.462 0 40 DKAB Clc1ccc2nc(N3CCCCC3)cc(-c3ccccc3)c2c1 22864160 OVECYULGNYIKMN-UHFFFAOYSA-N 322.839 5.546 0 40 DKAB O=C(Nc1ccccc1F)C1[C@H]2CC/C=C\CC/C=C/CC[C@@H]12 100064419 DIQSLHLCUIAGSI-IMUUNTMGSA-N 313.416 5.093 0 40 DKAB Clc1ccc(Nc2ncnc(Cl)c2-c2ccccc2)cc1 217685210 MNSUUMSWHVQKNI-UHFFFAOYSA-N 316.191 5.194 0 40 DKAB CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCCC3 526042 XKLWEUYOXAVQKC-UHFFFAOYSA-N 322.477 5.377 0 40 DKAB O=C(CCCCCc1ccccc1)c1ccc2ccccc2c1O 1661481 JKIIDDHAVAYIOJ-UHFFFAOYSA-N 318.416 5.531 0 40 DKAB Cc1cc2oc(=O)cc(-c3cc4cc(Cl)ccc4o3)c2cc1C 2160700 ZHDIASHKXOJEDN-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic Cc1ccn2c(NC3CCCCC3)c(-c3ccsc3)nc2c1 3911509 DAPWMGMOFDDMJB-UHFFFAOYSA-N 311.454 5.116 0 40 DKAB CC(C)CCN(CCC(C)C)C(=O)C12CC3CC(CC(C3)C1)C2 5412029 QMNOLCGNGJHLQI-UHFFFAOYSA-N 319.533 5.124 0 40 DKAB Cc1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(C)s1 6879356 RKCGFCBYVHUBRK-UHFFFAOYSA-N 308.402 5.251 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214282 LXKKDCNHNRXRMS-HXUWFJFHSA-N 323.484 5.177 0 40 DKAB Cc1ccc2c(-c3ccccc3)cc(-c3ccc(O)cc3)nc2c1 75109558 UZGDYGQRXGTZRM-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB Clc1ccc([C@H](N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100387985 NILHOUWPRPKWPB-SIKIZQCASA-N 311.856 5.208 0 40 DKAB Oc1ccc(C2(c3ccccc3F)CCC(F)(F)CC2)cc1 149272000 HSMUKSLNDJOZQG-UHFFFAOYSA-N 306.327 5.027 0 40 DKAB in-vitro Cc1ccc([C@@H]2CC(C)(O)C[C@@H](c3ccc(C)cc3)S2)cc1 219778915 VMJZEQOPTYXYLT-OALUTQOASA-N 312.478 5.364 0 40 DKAB CCNc1cc(C)c2oc(-c3ccc4ccccc4c3)nc2c1 226282238 KGIHRXZNYFABDK-UHFFFAOYSA-N 302.377 5.388 0 40 DKAB Fc1cccc(COc2cccc(CNc3ccccc3)c2)c1 409117664 OKPPJYMXXYKOOV-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB Cc1cc(Br)ccc1C(=O)C[C@H](C)CC(C)(C)C 575362187 MCYYHRCMDZJXMI-NSHDSACASA-N 311.263 5.403 0 40 DKAB Cc1cc(C)c(NC(=O)/C=C/c2ccc(Cl)cc2)c(Cl)c1 1986184 XNDOMXOIBLLABY-VMPITWQZSA-N 320.219 5.262 0 40 DKAB Clc1c(-c2nc3ccccc3s2)sc2ccccc12 2049238 DXJHSBXUDCLVHQ-UHFFFAOYSA-N 301.823 5.831 0 40 DKAB C[C@H](c1ccc(C(C)(C)C)cc1)[C@H](C)c1ccc(C(C)(C)C)cc1 2187241 HRIAKASFGFHQCI-ROUUACIJSA-N 322.536 7.189 0 40 DKAB c1ccc(Sc2nc3ccccc3cc2-c2ccccc2)cc1 3049405 WWXGBZGMCVMZEC-UHFFFAOYSA-N 313.425 6.053 0 40 DKAB CC1(C)C[C@H](c2nc(-c3ccc(Cl)cc3)cs2)CCS1 4697449 XLBNCEUQLFAOFQ-GFCCVEGCSA-N 323.914 5.853 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(C(C)C)cc1 10363865 RSUMBMRLPONRNW-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@H](O)CC[C@]21C 13406865 CUMSYFYSEMGAHO-FYLZUWAUSA-N 312.497 5.165 0 40 DKAB biogenic C[C@H](Nc1ncnc2ccsc12)c1cccc2ccccc12 14184970 LDNNYADXNBSBQK-LBPRGKRZSA-N 305.406 5.018 0 40 DKAB c1ccc(COc2ccccc2CNC2CCCCCC2)cc1 16480763 PFZIQHGFIQHMKG-UHFFFAOYSA-N 309.453 5.078 0 40 DKAB CC(C)CCOc1ccc(NCc2ccc(C(C)C)cc2)cc1 19738214 HNZXFOICIWQMFO-UHFFFAOYSA-N 311.469 5.847 0 40 DKAB CCC[C@H](C(=O)Nc1cc(Cl)ccc1F)c1ccccc1 36832437 LIRYPVYQOFNGDL-AWEZNQCLSA-N 305.780 5.002 0 40 DKAB C[C@H]1[C@H](C)C(O)=C(c2ccccc2)[P@@]1(=O)Cc1ccccc1 104183330 YNTCRAIMLNJEKF-AYSMAOOMSA-N 312.349 5.515 0 40 DKAB COc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 58360 WVOGAKJZTLJNSB-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB Cc1ccc2nc(C)c(CC=C(Cl)Cl)c(Cl)c2c1 342964 WZMKVEPWQZUCLW-UHFFFAOYSA-N 300.616 5.367 0 40 DKAB Oc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccccc1 1674410 NYXRQYOKUKNCNH-UHFFFAOYSA-N 311.384 5.517 0 40 DKAB CCCCC[C@H](C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1 4783038 NVPQSFZHASRDRV-IOMROCGXSA-N 311.469 5.020 0 40 DKAB Cc1ccc(C)c(CSC2=NC(C)(C)Nc3ccccc32)c1 8023578 HDUNEJQADFBIFY-UHFFFAOYSA-N 310.466 5.145 0 40 DKAB COc1ccc(-c2csc(-c3ccccc3)n2)cc1Cl 16741632 CXPUGJMRSQPWNG-UHFFFAOYSA-N 301.798 5.139 0 40 DKAB O=C(C[C@H]1C=CCC1)Nc1ccccc1Sc1ccccc1 23200177 SSHREQWGRSTVQZ-HNNXBMFYSA-N 309.434 5.133 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1cc2cc(Cl)ccc2o1 39897561 SYKLDESGQQRCDI-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB Clc1ccc2nc(-c3cccc(Br)c3)sc2c1 73638928 LDSDMBSZTKUVKK-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB Cc1cc(C)c(C(=O)Nc2ccc(OC3CCCC3)cc2)cc1C 225649318 WEYLDMHCPCEPNS-UHFFFAOYSA-N 323.436 5.186 0 40 DKAB CC(C)(C)CC(=O)c1cccc(OCc2cccc(F)c2)c1 575357277 BURXGLHHYHPYOD-UHFFFAOYSA-N 300.373 5.024 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575360534 IIYZXCPKHWBUHX-NSHDSACASA-N 320.326 5.322 0 40 DKAB CC[C@@H]1CCCCN1C(=O)c1sc2cc(C)ccc2c1Cl 2754774 JPYDAZXDVFXZIN-GFCCVEGCSA-N 321.873 5.268 0 40 DKAB Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl 4912374 TVQVUPQXBLWWGH-CQSZACIVSA-N 320.219 5.084 0 40 DKAB Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=S)oc12)CCC3 13624102 HHUIPSHBMXHITN-UHFFFAOYSA-N 312.434 6.003 0 40 DKAB Cc1nn2c(c1-c1ccc(Cl)cc1)N=CC[C@@H]2c1ccccc1 14607096 YRYPNHVVDXLZCG-QGZVFWFLSA-N 321.811 5.207 0 40 DKAB CCCCOc1ccc(CNc2cccc(OCCC)c2)cc1 19738363 KYWOPSRZJDHCLF-UHFFFAOYSA-N 313.441 5.266 0 40 DKAB COc1c(Cl)cc(-c2nc3cc(C)c(C)cc3o2)cc1Cl 216734882 MIWQYRFZWKABAA-UHFFFAOYSA-N 322.191 5.427 0 40 DKAB O=C(c1ccccc1F)N1c2ccccc2Sc2ccccc21 332738 NXZRLNOOPSSWCC-UHFFFAOYSA-N 321.376 5.269 0 40 DKAB Cc1ccc2c(c1)c1nc(C)sc1n2Cc1ccc(F)cc1 2223116 YKMOIRATTNCRQZ-UHFFFAOYSA-N 310.397 5.055 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 6510577 ISZOLTNDVIBRQR-LFPRZYRFSA-N 311.469 5.355 0 40 DKAB CCCCCNCc1cccc(OCc2ccccc2Cl)c1 7261338 IKHVVSWWEAJTIT-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB Cc1ccc(C)c(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)c1 12561895 BOWJXLHWUMFQKI-UHFFFAOYSA-N 314.841 5.472 0 40 DKAB Cc1ccc(Sc2csc(-c3ccc(Cl)cc3)n2)cc1 27562091 WBTPKFQTWXLBKJ-UHFFFAOYSA-N 317.866 5.923 0 40 DKAB CCOP(=O)(CCCCCCCCCCCCN)OCC 39337617 QNUXHOLXFCDFFZ-UHFFFAOYSA-N 321.442 5.112 0 40 DKAB Cc1ccc([C@@H]2[C@H](C)CCCN2C(=O)Nc2cccc(C)c2)cc1 84148736 VLHHVZIRTSSXEN-XLIONFOSSA-N 322.452 5.309 0 40 DKAB CCN(c1ccc(C)cc1)c1ccc(Br)cc1F 95915700 FPMPJJRKIOQBFU-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB CCC(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C 333584 JVGJAISEXGSKOO-UHFFFAOYSA-N 321.492 5.198 0 40 DKAB C[C@@H]1CCC[C@@H](NC(=S)c2ccc(C(C)(C)C)cc2)[C@@H]1C 6833078 HKAABTHAVIJLHH-CKEIUWERSA-N 303.515 5.074 0 40 DKAB O=C(Nc1ccc(Cl)cc1F)c1cc2cc(Cl)ccc2o1 8122816 KGHYJZJROCPPBJ-UHFFFAOYSA-N 324.138 5.131 0 40 DKAB S=c1oc2cc3occ(-c4ccccc4)c3cc2c2c1CCC2 13724122 ODGVQSKVIAZNRG-UHFFFAOYSA-N 318.397 6.064 0 40 DKAB CC(C)Oc1cccc(NCCOc2ccc(C(C)C)cc2)c1 19737498 UTYVNJWMNKUNCV-UHFFFAOYSA-N 313.441 5.088 0 40 DKAB CC(C)C[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccccc1 222630352 RLFLEHLRZZFJBP-QGZVFWFLSA-N 316.832 5.249 0 40 DKAB CCOc1cc(CNc2ccccc2C)cc(Cl)c1OCC 409113460 AXQGTKKPXVMMJY-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB Fc1cc(F)cc(SCSc2cc(F)cc(F)c2)c1 2362803800 MDJRDJZXZBDQKZ-UHFFFAOYSA-N 304.333 5.085 0 40 DKAB Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)C[C@@H]2C 169704 DBIHAOPELCQPAM-HNNXBMFYSA-N 314.473 5.130 0 40 DKAB Cc1ccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)c(C)c1 570165 LSNSZTMQDJUWHG-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB CCCCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2062429 IQLWLBUEZJJFCS-UHFFFAOYSA-N 308.377 5.029 0 40 DKAB biogenic c1ccc(N(c2ccccc2)c2nc(-c3ccco3)cs2)cc1 3442081 PWKWWPQNEMXGLO-UHFFFAOYSA-N 318.401 5.873 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 3849833 HYRVUPNSVAXEHE-FZWBFHRNSA-N 318.501 5.162 0 40 DKAB C(=C1/CC(c2ccccc2)(c2ccccc2)N=N1)\c1ccccc1 4973285 OOCXKMPREUWYGX-PGMHBOJBSA-N 310.400 5.827 0 40 DKAB Clc1ccc2ccccc2c1/C=C\c1nc2ccccc2s1 5119133 PTNLONGVLIREFR-BENRWUELSA-N 321.832 6.273 0 40 DKAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2o1 8007891 GASPPPGYRIGHNH-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB Cc1ccccc1[C@H](C)N[C@H](C)c1sc(C(C)C)nc1C 95967114 YJOKHIBPEVJXOQ-UONOGXRCSA-N 302.487 5.295 0 40 DKAB COC(=O)c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1 149239186 KIRCIDZFOHXUQS-UHFFFAOYSA-N 323.436 5.133 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1C 225755932 FQOKCPCLNSHBGH-GOSISDBHSA-N 312.482 5.050 0 40 DKAB 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 257345594 CEBZORSAHLSRQW-QPSUBATNSA-N 304.518 5.416 0 40 DKAB Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1 91768 MPHAAZXUJPQEQP-UHFFFAOYSA-N 318.401 5.459 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)cc1Cl 568621 ROLDAHPFMQYUNA-ZDUSSCGKSA-N 301.817 5.414 0 40 DKAB Cc1ccc2nc3c(c(Nc4ccc(C)c(C)c4)c2c1)CCC3 1237886 LNKHGWFCSWRXFG-UHFFFAOYSA-N 302.421 5.392 0 40 DKAB aggregator CC(C)(C)c1ccc(/C=C/C(=O)NC2CCCCCCC2)cc1 2738950 LZHSCOPPJGQPKQ-DTQAZKPQSA-N 313.485 5.226 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 4159555 AVXAPWVSYMFZIX-UHFFFAOYSA-N 308.208 5.369 0 40 DKAB Clc1ccccc1CSc1ncc(-c2ccccc2)[nH]1 8769998 BBCDYGYJWZQGFH-UHFFFAOYSA-N 300.814 5.022 0 40 DKAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)c(C)c1 9141332 AWZYDDWRPHLYAC-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CCCCc1ccc(NC(=O)CCc2ccc(CC)cc2)cc1 10369630 CTNSNTYYWXOEBJ-UHFFFAOYSA-N 309.453 5.163 0 40 DKAB CCOc1ccc2oc(C)c(C(=O)Nc3cccc(C)c3C)c2c1 15880485 WTZOSASXIHNUPY-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB biogenic CCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 95869886 FTURMMDCPOYSAQ-RJGXRXQPSA-N 324.637 8.642 0 40 DKAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1Cl 225492896 ZVWUVDDIWLSPKD-UHFFFAOYSA-N 317.816 5.114 0 40 DKAB CCCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1C 408588902 XASKANOVAKTPQC-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB O=C(CCC1CCCC1)c1cc(OC(F)(F)F)ccc1Cl 575361439 FKWKITRJGOSBBP-UHFFFAOYSA-N 320.738 5.392 0 40 DKAB CCCC(CCC)C(=O)c1c(F)cc(Br)cc1F 575362345 HUJBBMQVMYTUQU-UHFFFAOYSA-N 319.189 5.126 0 40 DKAB CSc1ccccc1CCC(=O)c1cccc(C(F)(F)F)c1 2516625 PIYWJXSTBORTHC-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 2627207 VVNBKECYNPTDMN-GFCCVEGCSA-N 310.422 5.062 0 40 DKAB CSc1ccc2nc(Nc3ccc(F)cc3F)sc2c1 5122869 LDWDIQKWQBPGPI-UHFFFAOYSA-N 308.378 5.040 0 40 DKAB Clc1ccc(-c2ccc(CNC3CCCCCCC3)o2)cc1 7524663 HNVUKAHGUMENDI-UHFFFAOYSA-N 317.860 5.803 0 40 DKAB CCC(CC)COc1ccc2cc(Br)ccc2c1 22996454 AQVXSYNFFNRFTE-UHFFFAOYSA-N 307.231 5.417 0 40 DKAB CCCN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217242 VHEZCQWBTZALJR-QGZVFWFLSA-N 304.503 5.053 0 40 DKAB CCCCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1 100004212 QUWHOIKFJBTGHZ-GASCZTMLSA-N 309.291 6.303 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/C=C\[C@@H]1CCCC(=O)O1 299888630 QZMAEYDIHWEEAF-RRHFPHISSA-N 302.458 5.667 0 40 DKAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 409110758 GNAJXISZYRUQIK-HNNXBMFYSA-N 321.445 5.268 0 40 DKAB Clc1ccc(/C=C/c2nc3ccccc3s2)cc1Cl 16958684 XCPIFYWAYGORLC-SOFGYWHQSA-N 306.217 5.774 0 40 DKAB C[C@H](c1cc2ccccc2o1)N(C)Cc1nc2ccccc2s1 30005508 PWPCOSCOFNVKPF-CYBMUJFWSA-N 322.433 5.236 0 40 DKAB CC(C)(C)c1ccc(OCC[C@H]2CCCCN2)c(C(C)(C)C)c1 42770481 IGZUGJDHUZNSTP-QGZVFWFLSA-N 317.517 5.193 0 40 DKAB CC(C)(C)c1ccc(NC(=O)Oc2cccc3cccnc23)cc1 59484673 PHIIBNRJOCQNTO-UHFFFAOYSA-N 320.392 5.143 0 40 DKAB CC(C)(C)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 408718303 QZOCNQIVHJPENR-UHFFFAOYSA-N 315.844 5.322 0 40 DKAB CCCN1C(=O)/C(=C\c2cccc3ccccc23)c2ccccc21 409109962 OQMOYTJMPZYNKF-HKWRFOASSA-N 313.400 5.137 0 40 DKAB CCCc1sc(Nc2ccc(OC)cc2)nc1-c1ccccc1 274518 JWHYYKSSIPNBSQ-UHFFFAOYSA-N 324.449 5.515 0 40 DKAB Clc1ccccc1Cc1cn2cc(-c3ccccc3)nc2s1 545572 MLJYDJDTSSQSBK-UHFFFAOYSA-N 324.836 5.307 0 40 DKAB Cc1ccc(OC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1 1006423 FYWFHACEWUBVLH-QGZVFWFLSA-N 310.437 5.211 0 40 DKAB Fc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1 1389731 FMXIDANFMCBPEN-UHFFFAOYSA-N 313.184 5.047 0 40 DKAB O=C(c1ccc(Cl)cc1)c1ccccc1Cc1ccccc1 1654273 DHTSAMAXYUBFMH-UHFFFAOYSA-N 306.792 5.162 0 40 DKAB O=C(Nc1ccc2c(c1)CCC2)c1ccccc1-c1ccccc1 3327503 NPKKJVAVLQKGKZ-UHFFFAOYSA-N 313.400 5.095 0 40 DKAB Cc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1C 13788663 MMOQNWSTFGCNLB-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB CC(C)c1ccccc1OCCNc1cccc2ccccc12 19738061 SBCKTMWZBRPXQS-UHFFFAOYSA-N 305.421 5.454 0 40 DKAB Clc1ccc(Sc2nc(-c3ccccc3)cs2)cc1 24971123 FATVLXHUDCLDQY-UHFFFAOYSA-N 303.839 5.615 0 40 DKAB CC(C)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1 60064151 IUUQARWUGORCSN-UHFFFAOYSA-N 321.342 5.105 0 40 DKAB Fc1cc(Cl)cc(SCc2ccc(Cl)cc2F)c1 95733391 IBCDMWOKBNETPZ-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 95869859 UYRKOPHGLDACOQ-VDBGNAEESA-N 318.501 5.208 0 40 DKAB Fc1ccccc1COc1cccc(CNc2ccccc2)c1 107027980 CQNYWFJKVPXNTG-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB Nc1c(Cl)cc(Oc2cccc3ccccc23)cc1Cl 216780551 RPGMSYAAKLOLNU-UHFFFAOYSA-N 304.176 5.521 0 40 DKAB Cc1sc(Br)c(Cc2ccc(Cl)cc2)c1C 380521193 YCEJXSKLCGUTAU-UHFFFAOYSA-N 315.663 5.372 0 40 DKAB CC(C)CSc1ncnc2scc(-c3ccccc3)c12 376721 PEZDHRHIDCQGAK-UHFFFAOYSA-N 300.452 5.106 0 40 DKAB Cc1ccc(C)c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 994507 BAIGOBRGLYFLLR-JLHYYAGUSA-N 307.437 5.253 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1c(C(C)C)cccc1C(C)C 2069656 SJVVLBZQGOQLRI-MRXNPFEDSA-N 303.490 6.088 0 40 DKAB Cc1ccccc1Nc1c(-c2ccsc2)nc2ccccn12 3911569 MTDBQKHCZNRESL-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB O=C(O)c1sccc1SCc1c(Cl)cccc1Cl 4002021 GNWGISFNPSRWGO-UHFFFAOYSA-N 319.234 5.045 0 40 DKAB CCC[C@@H](C(=O)Nc1ccc(C)cc1Cl)c1ccccc1 6272213 YOAGPEAKDWUUOR-OAHLLOKOSA-N 301.817 5.171 0 40 DKAB Clc1ccc(-c2csc(-c3ccccn3)n2)cc1Cl 8297214 QQRZMTNKXAFYIF-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCCC1 33823791 FQRWJLVMJCKSME-AWEZNQCLSA-N 303.496 5.116 0 40 DKAB Cc1cccc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)oc12 41306702 BBDWVOJZIHVRIX-UHFFFAOYSA-N 319.282 5.012 0 40 DKAB CC(C)=C1[C@@H]2c3ccccc3[C@@H]1c1c(F)c(F)c(F)c(F)c12 101049827 WTFJMHRGKTWEBL-RYUDHWBXSA-N 304.286 5.170 0 40 DKAB C[C@H]1C(O)=C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@H]1C 104183328 YNTCRAIMLNJEKF-ZCCHDVMBSA-N 312.349 5.515 0 40 DKAB Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1C 76391 NKWSSDNQGGLVAB-UHFFFAOYSA-N 321.445 5.135 0 40 DKAB Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl 240677 PGRHWCVTZCINIQ-UHFFFAOYSA-N 304.176 5.521 0 40 DKAB Cc1ccc(Nc2c(-c3cccs3)nc3ccc(C)cn23)cc1 427506 VQWXBVIOHLGKMU-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 5671680 ZHHZLZVYRFUEPF-UHFFFAOYSA-N 301.817 5.243 0 40 DKAB CC[C@@H](CNc1ccc(Cl)c(Cl)c1)Oc1cccc(C)c1 19737736 GISMBBXAUQWOQJ-AWEZNQCLSA-N 324.251 5.571 0 40 DKAB Cc1ccc(C)c(NCCOc2cc(C)c(Cl)c(C)c2)c1 19737771 YEOWWLBCEJVVOQ-UHFFFAOYSA-N 303.833 5.065 0 40 DKAB CCCCc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1 41307006 DZPGGPNURIIDHA-UHFFFAOYSA-N 307.393 5.336 0 40 DKAB CCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1 136403710 DXLIYCDGSKTGKK-UHFFFAOYSA-N 320.429 5.211 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)Cc1ccc(Cl)cc1F 223863602 YKPAPNSGOBGVQN-UHFFFAOYSA-N 319.807 5.092 0 40 DKAB c1ccc(CSc2cnnc(SCc3ccccc3)c2)cc1 385733 NXFCJELYTWXRHV-UHFFFAOYSA-N 324.474 5.061 0 40 DKAB C[C@@H](NCc1ccc(OCc2ccccc2)cc1)c1ccccc1 2380303 HHPKBNPWCTVACB-GOSISDBHSA-N 317.432 5.116 0 40 DKAB Cc1cc2oc(=O)c(-c3ccccc3Cl)c(C)c2cc1Cl 2576879 BAXGWBRVQFXZIK-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB biogenic O=C(Nc1ccccc1F)C1[C@H]2CC/C=C/CC/C=C\CC[C@@H]12 4464026 DIQSLHLCUIAGSI-CJSKEXKKSA-N 313.416 5.093 0 40 DKAB CCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 7262340 BEEATTHJMIDYFM-UHFFFAOYSA-N 324.251 5.072 0 40 DKAB Clc1ccc(-c2ccc(CNCc3ccco3)o2)c(Cl)c1 7539331 DNMJGVWTXCMAEP-UHFFFAOYSA-N 322.191 5.136 0 40 DKAB CCCCC/C=C/C/C=C\CCCCCCCC(=O)OCC 13507204 FMMOOAYVCKXGMF-UPDVNHGHSA-N 308.506 6.363 0 40 DKAB CCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 14257875 AJPOAHLEXJKJEL-UHFFFAOYSA-N 324.449 5.400 0 40 DKAB Cc1ccccc1-c1cc(-c2ccccc2C)n(C2CCCC2)n1 17054023 GKTSGNLZZKRMDG-UHFFFAOYSA-N 316.448 5.949 0 40 DKAB CCCCc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1 95633979 BRLUWAHRHXTAHH-UHFFFAOYSA-N 316.441 5.027 0 40 DKAB CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927836 ZUNXDIXNYBODNR-OGNRNXDYSA-N 302.502 5.336 0 40 DKAB Cc1ccc(Sc2ncnc3sc4c(c23)CCCC4)cc1 481717 MPJABBOUEYSYLZ-UHFFFAOYSA-N 312.463 5.030 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1 1722000 AGOUUEWPLMNUJL-UHFFFAOYSA-N 309.388 6.562 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2069653 ATEOLUXTFOGMAY-JTQLQIEISA-N 321.770 5.514 0 40 DKAB C[C@@H](Sc1ncnc2c1oc1ccccc12)c1ccccc1 2722814 LVKRSSPWIUIXIU-GFCCVEGCSA-N 306.390 5.229 0 40 DKAB Clc1cccc(OCCCCCN2CCCCC2)c1Cl 4472854 XIIFMNCCBXDESE-UHFFFAOYSA-N 316.272 5.028 0 40 DKAB Cc1cc(-c2ccccc2)n2ncc(-c3cccc(Cl)c3)c2n1 8569777 UWOVHWXFBOFWHE-UHFFFAOYSA-N 319.795 5.025 0 40 DKAB Cc1ccccc1/N=c1\scc(-c2ccc(F)cc2)n1C1CC1 12622203 ANCKHAQEUWWDEI-VZCXRCSSSA-N 324.424 5.231 0 40 DKAB Fc1c(Cl)c(F)c(C(Cl)(Cl)Cl)c(F)c1Cl 91251909 ZMJYBDHSSLHORR-UHFFFAOYSA-N 318.336 5.237 0 40 DKAB Clc1ccc(CCC2CCN(Cc3ccccc3)CC2)cc1 143289875 HTLNIGKFSBFYNZ-UHFFFAOYSA-N 313.872 5.185 0 40 DKAB Cc1ccc(CCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C 223497150 MHDMXDMXURMKOP-LJQANCHMSA-N 323.480 5.039 0 40 DKAB Cc1cccc(Nc2nc(-c3cc(C)ccc3C)c(C)s2)c1 409047276 OALFBQSXPFNWIO-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB Cc1cccc(C)c1NC(=O)c1sc2ccccc2c1Cl 342740 MZLPMJXSFBNILN-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB Clc1ccc2nc3c(c(-c4ccccc4)c2c1)SCCO3 1424169 OWACUQJRJQJZSQ-UHFFFAOYSA-N 313.809 5.040 0 40 DKAB CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]12C 3875512 RWWVEQKPFPXLGL-RAUXBKROSA-N 302.458 5.206 0 40 DKAB biogenic,in-vitro CCCC[C@@H](CC)CNC(=O)N(c1ccccc1)c1ccccc1 6264578 GAOSECHRLOARAN-GOSISDBHSA-N 324.468 5.751 0 40 DKAB Cc1cc2ncn(CCCCSc3ccccc3)c2cc1C 14084395 CDJBFCRUZPNQGS-UHFFFAOYSA-N 310.466 5.226 0 40 DKAB Cc1c(C)n(-c2cc(Br)ccc2F)c2ccccc12 95915648 AFXFHDYTULJMRU-UHFFFAOYSA-N 318.189 5.149 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC(F)(F)[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O 118928503 FZODUPVRMSULRC-KPKLZHCVSA-N 310.428 5.234 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361027 OIVCYKZXYJYYNO-SNVBAGLBSA-N 306.755 5.758 0 40 DKAB S=c1sc2ccccc2n1CSc1ccc(Cl)cc1 46537 NSWRKROYLWKHHM-UHFFFAOYSA-N 323.895 5.835 0 40 DKAB Cc1cccc(Cc2ccccc2C(=O)c2ccccc2)c1C 1654301 ITBPLIFUDSIAIW-UHFFFAOYSA-N 300.401 5.125 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Cc1ccccc1Cl 3552216 XUTXLWMHSMQCFT-ZDUSSCGKSA-N 301.817 5.035 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](c1cccs1)N1CCC(C)CC1 4372530 FRTPVRQZOKNCPK-FQEVSTJZSA-N 324.493 5.359 0 40 DKAB CCCCCCNCc1ccccc1OCc1ccc(F)cc1 7261087 FKAUNEFHRVICJI-UHFFFAOYSA-N 315.432 5.075 0 40 DKAB CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(C)cc1 38755968 WFWPQRQCVDBKRK-MRXNPFEDSA-N 322.235 5.183 0 40 DKAB CCc1ccc(-c2nc3cc(C)cc(Br)c3o2)cc1 40542337 JZEXVYTZUCQIIQ-UHFFFAOYSA-N 316.198 5.128 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214100 LAZIBIMOGATCHP-LJQANCHMSA-N 309.457 5.008 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](O)CC[C@@]21C 245238949 CUMSYFYSEMGAHO-ITTSEUISSA-N 312.497 5.165 0 40 DKAB Clc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCC[C@H]23)cc1 409188862 GZVLSGFJNCUZQS-XOKHGSTOSA-N 320.219 5.238 0 40 DKAB O=C(/C=C/c1ccccc1)Nc1ccccc1Oc1ccccc1 1017104 DUIBSYYXBGXZFJ-FOCLMDBBSA-N 315.372 5.131 0 40 DKAB FC(F)Sc1ccc(Nc2nc3ccccc3s2)cc1 3268504 OCYQPGNKBMVSRS-UHFFFAOYSA-N 308.378 5.355 0 40 DKAB COc1ccc(-c2cc(C)c(-c3ccc(OC)cc3)cc2C)cc1 3848705 MGOUQJNKAKLSBW-UHFFFAOYSA-N 318.416 5.655 0 40 DKAB biogenic Cc1ccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 6343288 RWYHMLJSOYZDPP-QGZVFWFLSA-N 315.416 5.153 0 40 DKAB c1ccc2oc(Oc3ccc(C4SCCS4)cc3)nc2c1 51234164 CTSYGMIBRWGWNZ-UHFFFAOYSA-N 315.419 5.099 0 40 DKAB O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(Cl)ccc12 199721549 XTOITQCCUAUHOS-UHFFFAOYSA-N 323.701 5.071 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)cc1C 225713261 BLELBYXCYWDGTR-SFHVURJKSA-N 312.482 5.050 0 40 DKAB Cc1ccc([C@@H]2C[C@H](c3ccccc3)c3ccccc3O2)cc1 1023961 OZJYCMJBTAEUDQ-IRLDBZIGSA-N 300.401 5.651 0 40 DKAB CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)cc(C(C)(C)C)c1 3066783 GUOMCHPWZHFOQZ-UHFFFAOYSA-N 306.453 5.825 0 40 DKAB Cc1cc(Cl)ccc1OC(=O)c1ccc(-c2ccccc2)cc1 5697862 ZVRQKDHTSOPNJU-UHFFFAOYSA-N 322.791 5.535 0 40 DKAB CC1=C[C@H](C)C2(COC([C@H]3[C@H](C)C=C(C)C[C@H]3C)OC2)[C@@H](C)C1 12491200 CXAHWQODSLYXFB-MRRBZVTESA-N 318.501 5.206 0 40 DKAB CCCCOc1ccc2oc(C)c(C(=O)Nc3ccccc3)c2c1 46085599 XQNAAKJUWMSIJC-UHFFFAOYSA-N 323.392 5.172 0 40 DKAB CC[C@@H](C(=O)c1c(OC)ccc2ccccc12)c1ccccc1 575358597 VCVDSWBJGQKTQM-QGZVFWFLSA-N 304.389 5.225 0 40 DKAB CCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C 2096131 RUALLZSVBKHKMA-LPHOPBHVSA-N 322.452 5.155 0 40 DKAB CC(C)(C)c1ccc(C(=O)Sc2ccc3ccccc3n2)cc1 2171330 UEOMGBXORLGIHF-UHFFFAOYSA-N 321.445 5.465 0 40 DKAB CCc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1 6809877 DSYXPQRLVSUFQJ-UHFFFAOYSA-N 321.420 5.300 0 40 DKAB Clc1cccc([C@@H]2SCc3nc4ccccc4n32)c1Cl 12942618 LYYXOZRAOOIZED-HNNXBMFYSA-N 321.232 5.137 0 40 DKAB CC(C)c1noc([C@H](C)Nc2ccc(Oc3ccccc3)cc2)n1 26982788 BDJQFJVMWPRXEB-AWEZNQCLSA-N 323.396 5.158 0 40 DKAB Fc1ccc(CNc2ccc(SC(F)(F)F)cc2)cc1F 35041267 OGRAETLWYOOCNG-UHFFFAOYSA-N 319.298 5.189 0 40 DKAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Oc2ccccc2)cc1 102222715 UEYGAIRHPZRVKP-ULQDDVLXSA-N 321.420 5.244 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2ccccc2)cc1C 107040728 KSZFIHHTTKAHGQ-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1 57942 YKTKLJSJQUANGI-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic,in-vitro CCC(C)(C)[C@H](OC(=O)Nc1cccc2ccccc12)C(C)C 1676412 NWYMRPIQCHMILS-GOSISDBHSA-N 313.441 5.849 0 40 DKAB CCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1 3872042 FDGHZUQYDACRTA-LJQANCHMSA-N 308.506 6.197 0 40 DKAB biogenic,in-vitro CCCCCCOc1ccc(C(=O)Nc2ccccc2C)cc1 5951254 GLESTUPQAGIRLA-UHFFFAOYSA-N 311.425 5.206 0 40 DKAB CC(C)c1ccccc1NC(=O)CCSCc1ccccc1 13688070 VOVYKLNKYBLNLC-UHFFFAOYSA-N 313.466 5.072 0 40 DKAB CCCCOc1ccccc1NCc1cc(Cl)cc(Cl)c1 19738492 ONBPHVQGJGABLV-UHFFFAOYSA-N 324.251 5.784 0 40 DKAB CC(C)(C)NC(=O)c1sc2cc(C(C)(C)C)ccc2c1Cl 26688042 XCZOLJYDFDXKLH-UHFFFAOYSA-N 323.889 5.381 0 40 DKAB O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 85347813 ICOWQYTZNMUQOP-UHFFFAOYSA-N 314.384 5.199 0 40 DKAB COc1ccc2ccccc2c1CNc1cccc(Cl)c1C 386989332 BTTMDZGELPLLNX-UHFFFAOYSA-N 311.812 5.422 0 40 DKAB C=C1c2ccc(C)cc2NC(=O)N1c1ccc(Cl)c(Cl)c1 499960 KZMPNTWITQBJJS-UHFFFAOYSA-N 319.191 5.325 0 40 DKAB C(CN1CC[C@@H]2CC[C@@H](C2)C1)=C(c1ccccc1)c1ccccc1 4934847 YDOGBWXVZBIQPR-PMACEKPBSA-N 317.476 5.240 0 40 DKAB CC(C)(C)c1cc(C/C=C\c2ccccc2)c(O)c(C(C)(C)C)c1 5440095 TZKAPSGYXFHKIQ-RAXLEYEMSA-N 322.492 6.243 0 40 DKAB Cc1sc2ncnc(N[C@@H](C)c3cc4ccccc4o3)c2c1C 7469307 XBPVFOXWMKJDBB-NSHDSACASA-N 323.421 5.227 0 40 DKAB CC(C)(C)C(=O)C[C@@H](Cc1nccc2ccccc12)c1ccco1 13214621 XWMKGRMEIDNBCD-MRXNPFEDSA-N 321.420 5.159 0 40 DKAB Cc1ccc(-c2nc(COc3ccc(F)cc3Cl)cs2)o1 48304222 CBRHJPZBZJGUPY-UHFFFAOYSA-N 323.776 5.083 0 40 DKAB CC(C)Cc1nc(Cl)c(-c2ccc(Cl)cc2)c(Cl)n1 93153133 ICBZVTSPGSHLHY-UHFFFAOYSA-N 315.631 5.302 0 40 DKAB Oc1cccc(O)c1/N=N/c1c(Cl)cc(Cl)cc1Cl 107530877 KJLCACAUIMGIHK-WUKNDPDISA-N 317.559 5.473 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2C(=O)O 118925477 PBXJGQQGODZSQR-VUJKKSPKSA-N 304.474 5.120 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/CCCCCCC(=O)O 142802161 HOBAELRKJCKHQD-FATBIOMTSA-N 306.490 6.441 0 40 DKAB in-vitro Cc1cc(-n2cccc2)cc2nc(-c3cccc4ccccc34)oc12 226246760 ZBVLKWCWEQAXMV-UHFFFAOYSA-N 324.383 5.747 0 40 DKAB CC(C)CCNc1c(-c2ccccc2)nc2ccc(Cl)cn12 417099 SASNXTIDTUXXAZ-UHFFFAOYSA-N 313.832 5.113 0 40 DKAB CC1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1C 1460358 JOUAKHKTHLRUHN-JOCHJYFZSA-N 312.412 5.951 0 40 DKAB O=C1O/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)c2ccccc21 3125455 ATVXKNIJLJEDTE-WQRHYEAKSA-N 322.747 5.269 0 40 DKAB CC1=C[C@@H](C)[C@H](C2OCC3(CO2)[C@@H](C)C=C(C)C[C@H]3C)[C@H](C)C1 4020802 CXAHWQODSLYXFB-FLAUFHTBSA-N 318.501 5.206 0 40 DKAB Brc1csc(/C=C/c2nc3ccccc3s2)c1 6410437 CZTWHKBSORJUEQ-AATRIKPKSA-N 322.252 5.291 0 40 DKAB Nc1cc(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2 369322 OZIKZSLAADFRCH-UHFFFAOYSA-N 302.544 5.127 0 40 DKAB Clc1ccc(/C=C/c2ccc3ccccc3n2)c(Cl)c1 4935197 CRKGOMIPNPSMOQ-RMKNXTFCSA-N 300.188 5.712 0 40 DKAB CC/C=C\C/C=C\C/C=C/C/C=C\CCCCCCC(=O)O 15149658 HQPCSDADVLFHHO-KMDMWTCTSA-N 304.474 6.217 0 40 DKAB Clc1ccc2nc(-c3ccsc3)cc(-c3ccccc3)c2c1 32616742 WLXHKRYGDCAFIW-UHFFFAOYSA-N 321.832 6.284 0 40 DKAB c1ccc2c(c1)Sc1ccccc1N2C[C@H]1C[C]2CCC1CC2 1560411691 UFCIWNSLRWQRBN-QGZVFWFLSA-N 320.481 6.074 0 40 DKAB CC(=O)c1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1 240992 OUYMADVUAXZIMV-UHFFFAOYSA-N 321.420 5.189 0 40 DKAB CC(C)c1nc2ccccc2n1Cc1cccc2ccccc12 1473059 SHVHQMDWQVZLOK-UHFFFAOYSA-N 300.405 5.361 0 40 DKAB Cc1cccc(-c2ccc(OC(=O)C3CCCCC3)c(C)c2)c1 2749975 FREDFEBMFCDQCM-UHFFFAOYSA-N 308.421 5.456 0 40 DKAB CC[C@@H]1C[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3102266 PEDIXGNKLQQYHF-MNOVXSKESA-N 314.256 5.394 0 40 DKAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2C(c1ccccc1)c1ccccc1 3845893 AVDVYMLVSQDTMG-RJSMDTJLSA-N 320.476 5.252 0 40 DKAB Clc1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1 4105359 OXZORJZIRPHFLE-UHFFFAOYSA-N 306.217 5.784 0 40 DKAB CCCCc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1 12578335 UWTGDIOLWCANJD-UHFFFAOYSA-N 313.466 5.222 0 40 DKAB CCCCN(CCCC)CCO[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100729361 LKTJGVWHXYHFIU-BJLQDIEVSA-N 309.538 5.120 0 40 DKAB CCCCC[C@@H]1O[C@@H]1C/C=C/C/C=C\C/C=C/CCCC(=O)O 150373517 JBSCUHKPLGKXKH-QRQXYFQZSA-N 320.473 5.428 0 40 DKAB O[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)oc1ccccc12 226296660 BTRZEYKURZSSCA-IBGZPJMESA-N 308.764 5.321 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2cc3cc(OC)ccc3o2)cc1 409183401 BXIPYXXGLBVCBU-ZDUSSCGKSA-N 323.392 5.207 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)o1 1422509 PRJUPJKMOGQGNS-UHFFFAOYSA-N 319.791 6.124 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@H]2C[C@H]3CC[C@@H]2C3)c1 4405710 FCWHDSZGWRJEIK-ZSZQSSIHSA-N 307.393 5.201 0 40 DKAB Cc1ccc(C)c(Cn2c(-c3cccs3)nc3ccccc32)c1 5545707 QENVLMDTAIJROU-UHFFFAOYSA-N 318.445 5.430 0 40 DKAB CSc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8497351 HYAHMAZACNZRSG-UYIIGHAYSA-N 315.526 5.103 0 40 DKAB CC(C)c1ccc(NC(=O)Nc2ccc(N3CCCC3)cc2)cc1 32611668 LUADFLGHXPKYNS-UHFFFAOYSA-N 323.440 5.054 0 40 DKAB CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)c(C)c1 225633587 IIKQBFASELPXFY-OAQYLSRUSA-N 321.464 5.063 0 40 DKAB Cc1cc(F)ccc1C(=O)Nc1ccccc1Oc1ccccc1 392269255 GAKSJTUCRXQDII-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1Cl 150493 PBIRWYAPVAEWDY-UHFFFAOYSA-N 322.113 5.387 0 40 DKAB Cc1ccc2nc(-c3ccc(NC(=O)C4CCC4)cc3)sc2c1 355328 FECZWHNQGFDBKJ-UHFFFAOYSA-N 322.433 5.010 0 40 DKAB COC1=C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@H](C)C1 1759492 YMHQGCBAOFPSNR-IVZQSRNASA-N 312.349 5.357 0 40 DKAB CC[C@@H]1CN2C(=N1)c1ccccc1-c1cc(Cl)cc(Cl)c12 5011411 KYPYZFDPSYGSOM-LLVKDONJSA-N 317.219 5.019 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2F)cc1 5898567 BZFIIFYGYFTTTJ-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB CC(C)C1=CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 6762151 DSDBOHXSFSNRFF-ONCXSQPRSA-N 302.458 5.206 0 40 DKAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c1 13632495 DBHSDNZDDSADCR-INIZCTEOSA-N 309.453 5.092 0 40 DKAB CC[C@@H](C)Oc1cccc(NCc2ccccc2OC(C)C)c1 19737564 IFIPFZVRYGLJSQ-MRXNPFEDSA-N 313.441 5.263 0 40 DKAB Cc1ccccc1-c1nc2cc(C)c(C)c(Br)c2o1 20156747 GTXAICZKZZIIJP-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB CC[C@@H](C)c1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 33327198 JEJUSHDHYMFNTN-GFCCVEGCSA-N 314.816 5.309 0 40 DKAB O=C(CCc1ccco1)Nc1ccccc1Sc1ccccc1 40033930 MTTRKRDQNMXCBM-UHFFFAOYSA-N 323.417 5.002 0 40 DKAB CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OCC 95896288 JYYFMIOPGOFNPK-OMKQVKJBSA-N 306.490 6.139 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(F)c(F)c(F)c1 95917365 BOLURDCZUGYHEP-UHFFFAOYSA-N 312.290 5.002 0 40 DKAB Cc1cc(-c2nc3ccccc3s2)ccc1Br 216734242 HIPQQAQVSMYUDY-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB Cc1c(CCC(C)C)c(=O)oc2cc(OCCC(C)C)ccc12 485782 IBBJPJCVRYHPHP-UHFFFAOYSA-N 316.441 5.115 0 40 DKAB COc1ccc(C2(c3ccccc3Cl)CCCCC2)cc1 2683892 WASFDEDJXYCSKE-UHFFFAOYSA-N 300.829 5.599 0 40 DKAB Cc1ccc(O[P@](C)(=O)Oc2ccc(Cl)cc2)cc1C 3177096 SVAPLGLWRBDRTD-HXUWFJFHSA-N 310.717 5.238 0 40 DKAB CCCCc1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1 6398136 DGWHOXLVKJAKCZ-UHFFFAOYSA-N 324.449 5.200 0 40 DKAB Cc1ccc2oc(-c3ccc(Cl)cc3)c/c(=N/C(C)C)c2c1 17746341 BTZYLTIBHDMLPD-FXBPSFAMSA-N 311.812 5.371 0 40 DKAB CCc1cc(N)cc2nc(-c3ccc(-c4ccccc4)cc3)oc12 73641654 SDPWOQCSAVHPKZ-UHFFFAOYSA-N 314.388 5.306 0 40 DKAB Fc1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1 95733771 JDKKIQFXHGKKCB-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB Clc1ccc(-c2cnc(SCc3ccccc3)nc2)cc1 1397665 CLQWNNOKSKRUMW-UHFFFAOYSA-N 312.825 5.089 0 40 DKAB CCc1ccc([C@@H](C)Nc2ncnc3sc(C)c(C)c23)cc1 3456078 VOSZRJCWMUOCPP-GFCCVEGCSA-N 311.454 5.044 0 40 DKAB CC(C)(C)c1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1 14630380 VHGOXUYUAJPXFI-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB Cc1cc(C)c(-c2csc(Nc3ccc(F)cn3)n2)cc1C 35527905 QZNIRFFVQJRHSY-UHFFFAOYSA-N 313.401 5.013 0 40 DKAB CSc1ccc(CCC(=O)c2ccc(F)cc2Cl)cc1 2516677 KYPBCVYFFOCUDK-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC1(C)Cc2cc(CNc3ccc(Cl)cc3Cl)ccc2O1 10299660 DNBRKPILOVUJKS-UHFFFAOYSA-N 322.235 5.319 0 40 DKAB Cc1ccc(F)c(NC(=S)Nc2cccc(C(C)C)c2)c1 54922674 RZCPOHHPQBTXFS-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB C[C@H]1CCCCN1Cc1ccc2oc(-c3cccc(F)c3)nc2c1 216842003 FIXRZEALKGTDRL-AWEZNQCLSA-N 324.399 5.008 0 40 DKAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2Cl)cc1C 225644495 QHBQFHMWUGCXGD-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB Cc1ccccc1NCc1cccc(OCc2ccccc2)c1 394410735 JENRSWXEEVKJCP-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Oc1ccccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1 136164 CLYZFUXGMYSAGC-UHFFFAOYSA-N 324.383 5.183 0 40 DKAB CC[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 1006472 CRTZHROTFZCUMY-SFHVURJKSA-N 323.480 6.066 0 40 DKAB Cc1sc(NCc2ccccc2)nc1-c1ccc(Cl)cc1 3325918 RIYIUIYFJFEPAS-UHFFFAOYSA-N 314.841 5.384 0 40 DKAB C[C@@H](Nc1ccnc2cc(Cl)ccc12)c1ccccc1Cl 5937042 TWDVJZQCVYCIRD-LLVKDONJSA-N 317.219 5.715 0 40 DKAB CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118934917 DLORHIIBROWKJP-BPSSIEEOSA-N 304.518 5.824 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1CC 409111589 BAVXGEOGSOLPGE-UHFFFAOYSA-N 324.251 5.567 0 40 DKAB CC1(C)c2ccc(Cl)cc2-c2c1ccc1c2oc2ccccc21 1772718237 DKNYTXIXMCTZQC-UHFFFAOYSA-N 318.803 6.546 0 40 DKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(Cl)c1 168467 NGNCXTRIPXWOIY-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB CCCn1c([C@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21 4995299 ZSFSEMBFXLXRDG-QGZVFWFLSA-N 320.480 5.797 0 40 DKAB CC(C)[C@@]1(CCN[C@H](C)c2cccs2)CCOC(C)(C)C1 5478110 UOPNJHCPFYAALQ-QAPCUYQASA-N 309.519 5.020 0 40 DKAB C[C@@H](c1ccccc1)c1ccc(O)c([C@@H](C)c2ccccc2)c1 6030426 RCFAHSGZAAFQJH-IRXDYDNUSA-N 302.417 5.696 0 40 DKAB biogenic C[C@H](CC(=O)Nc1ccccc1SC(F)F)c1ccccc1 12553192 KYXVLCMTQQCNFM-GFCCVEGCSA-N 321.392 5.134 0 40 DKAB O=C(Nc1cc(F)ccc1F)N(c1ccccc1)c1ccccc1 19075211 DJBGDCSNXANAJR-UHFFFAOYSA-N 324.330 5.335 0 40 DKAB Cc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 26479434 UNUBPOPUYJQLHC-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1ccc(-c2nc3ccc(Br)cc3s2)cc1C 73638538 VBSMYDPESGKCGJ-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB Fc1cccc(COc2cc(C(F)(F)F)ccc2Cl)c1 95733735 QHJQRKYKSHMBFD-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB O=C(CC1CCCC1)N1CCCC[C@H](c2ccc(Cl)cc2)C1 206877545 ONNVPPULAAZAJK-KRWDZBQOSA-N 319.876 5.016 0 40 DKAB Cc1ccc2oc(=O)cc(-c3oc4ccc(C)cc4c3C)c2c1 489976 JYCXZNPOGNSNDH-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic Cc1nc(Nc2ccccc2Cl)c2oc3ccccc3c2n1 5164704 DKEFQSMYWZRDCH-UHFFFAOYSA-N 309.756 5.081 0 40 DKAB O=C1c2ccccc2-c2ccc(-c3ccccc3)c3cccc1c23 5188477 XPUFZUYCTSSNTI-UHFFFAOYSA-N 306.364 5.718 0 40 DKAB C[C@H](CCCCCCCCCCC(=O)c1ccccc1)C(=O)O 5370856 DJNKLTGXHWPZKA-QGZVFWFLSA-N 318.457 5.491 0 40 DKAB CCc1cccc(C)c1NC(=O)C1CCC(C(C)(C)C)CC1 13068632 QIYYUJVAGQVDTN-UHFFFAOYSA-N 301.474 5.348 0 40 DKAB Nc1cc(Cl)ccc1Oc1ccc(Cc2ccccc2)cc1 14629417 SVKDBMULJSYXJE-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB COc1cccc(-n2c(-c3ccc(C)cc3)nc3ccccc32)c1 73739940 FBOCKVOJZKWWAI-UHFFFAOYSA-N 314.388 5.010 0 40 DKAB Cc1ccc2ccccc2c1C(=O)c1ccc(Cl)cc1Cl 160829162 MLKKHXDWCDUIJP-UHFFFAOYSA-N 315.199 5.686 0 40 DKAB CC(C)C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1 225630122 PGCSKZHSZKWTPB-NRFANRHFSA-N 321.464 5.083 0 40 DKAB C[C@@H]1[C@H](C)[C@@H]([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](C)[C@@H](C)[C@H]2C)[C@@H](C)[C@@H]1C 299888666 SRXWULQRZFUOJF-FYKQVWRBSA-N 308.626 6.551 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 129569 ZLKCSHBGPKZTBU-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB c1ccc(-c2nc3ccccc3n2CCC2CCCCC2)cc1 2713352 NMYYQXUTTNHNFH-UHFFFAOYSA-N 304.437 5.674 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C/C(=O)O 14928131 NLVMTSRTOGOFQD-AYJYJGPHSA-N 304.474 5.596 0 40 DKAB biogenic,in-vitro O=C(CCC1CCCC1)c1cc(Cl)cc(Cl)c1Cl 575361569 RPDLECXSRLJFJH-UHFFFAOYSA-N 305.632 5.800 0 40 DKAB Clc1sccc1/C=C/c1cscc1Br 480721 FBDIZLHLEWCBOG-OWOJBTEDSA-N 305.649 5.396 0 40 DKAB c1ccc([C@H]2O[C@@H]3CCCCCC[C@]3(c3ccccc3)S2)cc1 4350133 CKXGEQBJOABMMY-QHAWAJNXSA-N 324.489 6.067 0 40 DKAB c1ccc2cc(OCCSc3nc4ccccc4o3)ccc2c1 4720893 VPXYBQLWOVKMIA-UHFFFAOYSA-N 321.401 5.152 0 40 DKAB CCc1cccc(CC)c1NC(=S)Nc1ccc(C)cc1C 13789043 BTQWKOKXSJTHLO-UHFFFAOYSA-N 312.482 5.237 0 40 DKAB CCCOc1cccc(CNc2cccc(O[C@@H](C)CC)c2)c1 19737562 LYCWCFHOVPEHTK-INIZCTEOSA-N 313.441 5.265 0 40 DKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1cccc(Cl)c1 35193756 JGIQJLMHIJMRMD-VBNZEHGJSA-N 309.837 5.349 0 40 DKAB O=C(O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCO 39381666 NNDIXBJHNLFJJP-LOQMXVOYSA-N 320.473 5.189 0 40 DKAB in-vitro Fc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1Cl 57351629 RJLDTFZWLHFFCI-UHFFFAOYSA-N 323.754 5.954 0 40 DKAB Cc1cc(Nc2cccc(C(=O)O)c2)c2cc(C(C)C)ccc2n1 78401612 FYPHVSIXXKCXEQ-UHFFFAOYSA-N 320.392 5.108 0 40 DKAB Fc1ccc(CSc2ccc(F)c(Cl)c2)cc1Cl 95733318 GSJCLUIHSNRJEJ-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CCC[C@H]1CC[C@H]([C@H]2CO[C@H](c3ccc(F)cc3)OC2)CC1 100074539 ZVSLXSYFQAWLGU-CTTJMJGYSA-N 306.421 5.094 0 40 DKAB CCc1cccc(C)c1NC(=O)CCc1cccc2ccccc12 222666532 NSGGJOVYIKTYRS-UHFFFAOYSA-N 317.432 5.282 0 40 DKAB CCCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 256364013 PUTSHCSOTBWQAI-BHDDXSALSA-N 310.610 8.252 0 40 DKAB Fc1ccc2c(c1)sc1nc(-c3ccc(Cl)s3)cn12 3290827 SDCIYQPWBFMEDS-UHFFFAOYSA-N 308.790 5.070 0 40 DKAB Cc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 4785919 MTECQOJMTXAEEX-UHFFFAOYSA-N 323.399 5.181 0 40 DKAB CCCCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 14029862 HULFFZPETHWBDV-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB CCN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217258 OMPNYCMIYSSZLY-KRWDZBQOSA-N 304.503 5.053 0 40 DKAB O=C(Nc1cccc2ccccc12)N(Cc1cccs1)C1CC1 79096200 LGFVKLPUKLTUCM-UHFFFAOYSA-N 322.433 5.098 0 40 DKAB Clc1ccc(/C=C\c2ccc(Cl)cc2Cl)c(Cl)c1 90485421 VUHIYMLPHNVANS-UPHRSURJSA-N 318.030 6.471 0 40 DKAB O=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc1ccccc12 196516199 IFIROWVYBYEFGA-UHFFFAOYSA-N 306.748 5.470 0 40 DKAB CN(Cc1ccc2oc(-c3ccccc3)nc2c1)C1CCCCC1 216789493 VUZCKARLVAUVQW-UHFFFAOYSA-N 320.436 5.259 0 40 DKAB O[C@H](c1cccc(Cl)c1)c1ccc2c(c1)oc1ccccc12 226296643 HIMBLPZPQRWFAO-LJQANCHMSA-N 308.764 5.321 0 40 DKAB c1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1 89274 VUJCLARPPNHXFK-UHFFFAOYSA-N 309.438 5.103 0 40 DKAB Clc1ccc(SCSc2ccc(Cl)cc2)cc1 1575385 NTZBITFHYUVXFR-UHFFFAOYSA-N 301.263 5.835 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)C1(c2ccccc2)CCCC1 2512712 IDUUVROVNIJCHQ-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB Cc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3C)S2)c(C)c1 3202594 OALSUKRXLRETTK-NHCUHLMSSA-N 324.489 5.799 0 40 DKAB CC[C@@H]1CCCCN1c1nc(-c2cccs2)nc2ccccc12 3404977 RNWUHKSCWJVERS-CQSZACIVSA-N 323.465 5.127 0 40 DKAB Cc1ccc(C(c2ccc(C)s2)c2ccc(C)s2)s1 3848489 JDTRWHUSDXEDJR-UHFFFAOYSA-N 304.505 5.977 0 40 DKAB biogenic CCCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 8902942 QJUJTDVTIKEKAA-UHFFFAOYSA-N 322.408 5.357 0 40 DKAB CC(C)(C)c1ccc(Oc2ccc(Br)cc2N)cc1 14631020 YIOGUXOWOUMLHU-UHFFFAOYSA-N 320.230 5.121 0 40 DKAB O=C(Nc1ccccc1SC1CCCC1)c1ccc(F)cc1 24580065 CTUXPVRHNMHWRZ-UHFFFAOYSA-N 315.413 5.113 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2cc3cc(C)ccc3o2)c(C)c1 67339637 GMFIPUMUBRKWMQ-RMKNXTFCSA-N 305.377 5.010 0 40 DKAB CC(C)(C)c1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 89065153 JRCUUAXALPFDCJ-UHFFFAOYSA-N 316.857 5.991 0 40 DKAB COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 22066357 SREQLAJQLXPNMC-DXYSAURFSA-N 314.469 5.691 0 40 DKAB in-vitro Cc1cccc(NC(=O)C2(c3cccc(Cl)c3)CCC2)c1C 24370370 RNCVGELJQJBIDC-UHFFFAOYSA-N 313.828 5.017 0 40 DKAB COc1cccc(Nc2nc(-c3ccccc3Cl)cs2)c1 67321789 SIBWGCCGDZJANM-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB C[C@@H](c1ccccc1)n1c(-c2ccccc2)cc2c1CCCC2 95951543 QFVACOLNWDHSAA-KRWDZBQOSA-N 301.433 5.643 0 40 DKAB Clc1ccc(NCc2ccccc2OCc2ccccc2)cc1 107040560 UGQGNVRXYNIAHG-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Cc1ccc2oc(-c3cc(=O)oc4cc(C)c(C)cc34)c(C)c2c1 490281 JIYJZJBOZSXHJM-UHFFFAOYSA-N 318.372 5.440 0 40 DKAB biogenic CC(C)c1ccc(Sc2ccc(C(C)C)cc2O)c(O)c1 1671482 KHNRJDYYTUPJHR-UHFFFAOYSA-N 302.439 5.496 0 40 DKAB Clc1ccc(Cl)c(Cc2cc(Cl)ccc2Cl)c1 1710959 JHQUTSDSPDPQCL-UHFFFAOYSA-N 306.019 5.891 0 40 DKAB CCCCC(=O)Nc1ccc(-c2nc3cc(CC)ccc3o2)cc1 3770803 RNAVVJAEHPDACA-UHFFFAOYSA-N 322.408 5.186 0 40 DKAB CC1(C)[C@H](C(=O)c2ccccc2)CC[C@]1(C)C(=O)c1ccccc1 3845922 VSSQZOJJQVIVRA-PGRDOPGGSA-N 320.432 5.195 0 40 DKAB biogenic C[C@H]1C[C@H](CN2c3ccccc3Sc3ccccc32)[C@H](C)N1C 5052986 QQSZFVCXPDARGG-HRCADAONSA-N 324.493 5.018 0 40 DKAB Clc1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1 67321859 TXPOLHSTMTZCKK-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCC 106959582 ADVWEYJELBPOBZ-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB C[C@@H]1CCCCN1Cc1ccc2oc(-c3ccccc3F)nc2c1 216790051 FNQCDABRGGADAD-CQSZACIVSA-N 324.399 5.008 0 40 DKAB CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)OCC 299888454 JYYFMIOPGOFNPK-CCQMDSAYSA-N 306.490 6.139 0 40 DKAB CC(C)(C)CCC/C=C\C/C=C\CCCCCCCC(=O)O 2061000420 KXUODHZXBCTALB-OHPMOLHNSA-N 308.506 6.521 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(Cl)c(Cl)c2)cc1C 2517669 UMXGFLXRMCNFCF-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCCCCc1ccc(NC(=O)c2ccccc2Cl)cc1 16638438 DEFGJHULPWTGRR-UHFFFAOYSA-N 315.844 5.715 0 40 DKAB Brc1cccc2c(-c3nc4ccccc4o3)cccc12 73639121 AGDVJAZABYYTBM-UHFFFAOYSA-N 324.177 5.411 0 40 DKAB Fc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1 95733774 MVPHDQNZOFFCTJ-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB Cc1ccc(-c2nc(Nc3ccccc3C)sc2C)cc1C 409046182 JICGYHMXAFKYIX-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB CCCC[C@H](CC)C(=O)c1cc(OC)c(Cl)cc1Cl 575361527 OZEFHKPXCXDYRO-JTQLQIEISA-N 303.229 5.401 0 40 DKAB O=C(Nc1ccccc1Cl)c1ccc(Oc2ccccc2)cc1 3483271 ZZNWQZHRGNPRSA-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)C1CCCCC1 44840249 AOZKQNKEUVFEQB-HEHNFIMWSA-N 319.448 5.018 0 40 DKAB Cc1ccc2nc(-c3cccc4c(Cl)cccc34)sc2c1 45923513 XCMUWQGRYYYWBR-UHFFFAOYSA-N 309.821 6.078 0 40 DKAB Clc1cc(-c2nc3ccccc3s2)ccc1Br 57351561 QXVBHYDMUPYTTR-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]21 118924962 YIPPZFZAOZATKK-RMWFXKKMSA-N 318.501 5.351 0 40 DKAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1C 218804221 BHLIOBGXNUQHQJ-KRWDZBQOSA-N 323.480 5.021 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 223258788 MZZFJJLFKLMDDC-UHFFFAOYSA-N 305.780 5.074 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2ccc(C(F)(F)F)cc2)c1 2517713 AENXQQRJHDIWKO-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CCC[C@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC 4030843 PKBJXKBRDPQZEK-KJJMTIBFSA-N 323.480 5.020 0 40 DKAB O=C(/C=C/c1cccs1)n1c2ccccc2c2ccccc21 5524726 WKFVZBIZGNBSHJ-VAWYXSNFSA-N 303.386 5.210 0 40 DKAB Cc1cc(SC2CCCCC2)ncc1C(=O)c1ccccc1 72223835 AMMFDUVAUFJAID-UHFFFAOYSA-N 311.450 5.046 0 40 DKAB CC(C)C[C@H](C)OB(O[C@H](C)CC(C)C)O[C@H](C)CC(C)C 195751773 ARFPYOUWHGVCEE-KURKYZTESA-N 314.319 5.325 0 40 DKAB Cc1cccc(C)c1NC(=O)CCc1ccc(Cl)c(Cl)c1 225321392 FMZNIGAEHSIJNX-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CN(C)[C@@H]1CCCCC=C(c2ccccc2)[C@@H]1c1ccccc1 1709223 XBVCUFUGHGJSOO-YADHBBJMSA-N 305.465 5.358 0 40 DKAB CCc1ccc(COc2ccc(-c3ccccc3)c(F)c2)cc1 4014001 GSBUBAAIZDCZJC-UHFFFAOYSA-N 306.380 5.634 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)CCC1CCCCC1 8382859 ICPKXPFJEVYELH-UHFFFAOYSA-N 315.501 6.232 0 40 DKAB CC(C)c1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1 13823316 OBOMJLNZHAAJLZ-LJQANCHMSA-N 324.493 5.174 0 40 DKAB CCC[C@H](C)C(=O)c1ccc(Br)cc1C(F)(F)F 233326551 JZQLFGUPYLHFNH-QMMMGPOBSA-N 323.152 5.087 0 40 DKAB CC(C)C[C@H](N)C1(c2cc(Cl)cc(C(F)(F)F)c2)CCC1 1772714969 VOAYINOSQGONBO-AWEZNQCLSA-N 319.798 5.154 0 40 DKAB Fc1nc(F)c2c(c1Cl)Oc1cc(Cl)c(Cl)cc1O2 1825299 FKFKSYZOWBMTTH-UHFFFAOYSA-N 324.497 5.218 0 40 DKAB Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CC[C@H](C)C4)c1 3342161 ITHRRDXWVBCXMP-NSHDSACASA-N 323.465 5.177 0 40 DKAB CCC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 5179555 WZRYJEGLNFQXJD-UHFFFAOYSA-N 300.401 5.000 0 40 DKAB CC[C@@H](CC(C)C)Nc1ccc(N[C@H](CC)CC(C)C)cc1 17314990 UKZGYDMZONDGPW-HDICACEKSA-N 304.522 6.160 0 40 DKAB Cc1cccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc12 76555472 CZRWTBJPRJHYHB-UHFFFAOYSA-N 310.466 5.461 0 40 DKAB CCOc1c(Cl)cc(CNc2ccc(C)c(C)c2)cc1Cl 106979572 MQXZAXNAQSMCNC-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCCCN(CCCC)C(=O)c1ccc(Cl)c(Cl)c1 5419395 RENJHNKLXPWTHX-UHFFFAOYSA-N 302.245 5.036 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccccc1Cl 8041604 KQVHNTVANFDTMY-UHFFFAOYSA-N 305.830 5.093 0 40 DKAB CC1CCC2(CC1)N=C1CC[C@H](C)C[C@H]1C1(CCC(C)CC1)N2 19319285 SNCVDKMWIGLGTO-GVJVWXKDSA-N 316.533 5.322 0 40 DKAB CCCCCc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 43210217 UUIRDNNCGVINKO-UHFFFAOYSA-N 308.465 5.948 0 40 DKAB C[C@H]1CC2=Nc3ccccc3S[C@H](c3ccccc3)C2=C(O)C1 102602475 XMPSFRQOZFMUMQ-RNODOKPDSA-N 321.445 5.848 0 40 DKAB Cc1c(C(=O)C(Cl)(Cl)Cl)cccc1-c1ccccc1 575358517 OLLPHOFHPZQEGK-UHFFFAOYSA-N 313.611 5.215 0 40 DKAB O=C(CCc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 575361024 NYCPNNNSHZVNCW-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CN(C)c1ccc(-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)cc1 2072455 AIUSXHCWTGRVCK-UHFFFAOYSA-N 310.485 5.410 0 40 DKAB Clc1ccc(/C=C/c2ccc3ccccc3n2)cc1Cl 13129517 CORSNJZDYBNMBE-VMPITWQZSA-N 300.188 5.712 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1Cl 13789316 RGMJEFSBMQBWET-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB Cc1cc(C)c2oc(Nc3nc4ccc(C)cc4s3)nc2c1 57352863 DMCDROBZWJPMTA-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB Fc1ccc(-c2cc(Cl)nc(-c3ccc(Cl)cc3)n2)cc1 78401170 ROQNNNUDCNHLTC-UHFFFAOYSA-N 319.166 5.257 0 40 DKAB CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)CCCC2 223134167 MAYXAEDNYXLMKW-NRFANRHFSA-N 321.464 5.063 0 40 DKAB CNc1cc(C)c2oc(-c3cc(Cl)ccc3Cl)nc2c1 226271529 IUOWGYDRVALQHM-UHFFFAOYSA-N 307.180 5.152 0 40 DKAB CCOc1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 408881177 KDBHIUDPHYVJJT-UHFFFAOYSA-N 322.433 5.051 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCCC=CCC[C@H]32)c(C)c1 1559660655 VNWXMAQEDSQWPX-KXTWHKPSSA-N 323.480 5.571 0 40 DKAB S=c1nc2ccccc2c(-c2cc(Cl)cc(Cl)c2)[nH]1 4726463 JQHLDTBLAWNSNS-UHFFFAOYSA-N 307.205 5.266 0 40 DKAB CC(C)(C)c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 6238740 FTPNZWULMSETKH-UHFFFAOYSA-N 318.873 5.446 0 40 DKAB Cc1cc2c(cc1C)C(Nc1ccc(C(C)C)cc1)=NC(C)(C)C2 9061209 BUMDYDZPJCKEHP-UHFFFAOYSA-N 320.480 5.620 0 40 DKAB c1ccc(COc2cccc(CNC3CCCCCC3)c2)cc1 16480699 KSPLEQDRQFLHCE-UHFFFAOYSA-N 309.453 5.078 0 40 DKAB c1coc(-c2c3c(nc4c2oc2ccccc24)CCCCCC3)c1 65498583 USDHVWCWQOOZPX-UHFFFAOYSA-N 317.388 5.900 0 40 DKAB C(CN1CC[C@H]2CC[C@@H](C2)C1)=C(c1ccccc1)c1ccccc1 104069667 YDOGBWXVZBIQPR-UXHICEINSA-N 317.476 5.240 0 40 DKAB Cc1ccc2ccccc2c1[C@H](O)c1ccc(-c2ccccc2)cc1 226294149 XLZPRJSUPDLNKD-XMMPIXPASA-N 324.423 5.897 0 40 DKAB Cc1ccc(-c2cc(-c3ccc(O)cc3)nc3ccccc23)cc1 1531862474 PFAAMQCRTFWKJY-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1 1505415 HWJFYTQVPOVQJE-UHFFFAOYSA-N 308.421 5.394 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cc2ccccc2o1 5523001 RQJDDZUHUTVVSD-UHFFFAOYSA-N 321.420 5.932 0 40 DKAB Cc1ccc(Cl)c(Oc2ccc(N)cc2C(F)(F)F)c1 14630206 JKNYUZITOIDRKL-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB CCCCCC(=C/c1ccccc1)/C=C1\SC(=S)N=C1O 58292280 MVZIFKYZRJJMQI-GFCQZRJLSA-N 317.479 5.522 0 40 DKAB CCCC[C@H](CC)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360545 IUFXWGJOWGXDIR-NSHDSACASA-N 320.326 5.322 0 40 DKAB O=C1C[C@@H](c2ccccc2Cl)[C@H](c2ccccc2Cl)C1 1713613 LHCVHSHSTUVDDX-GJZGRUSLSA-N 305.204 5.224 0 40 DKAB CC1(C)[C@H](C(=O)c2ccccc2)CC[C@@]1(C)C(=O)c1ccccc1 3845920 VSSQZOJJQVIVRA-AVRDEDQJSA-N 320.432 5.195 0 40 DKAB biogenic Cc1cccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1C 10335983 YFUBPCXQMKZTEQ-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)ncnc21 222969182 FWLFCPQSTIVJLK-UHFFFAOYSA-N 309.917 5.108 0 40 DKAB Cc1ccsc1C=C1c2ccccc2C(=O)c2ccccc21 226758475 CTPJZJAYBWKFIE-UHFFFAOYSA-N 302.398 5.190 0 40 DKAB Clc1cccc(CSc2ccc(Br)cc2)c1 409171659 CAEAXTBHRVWXAD-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)Cc3ccccc3)cc2)cc1 575358873 ITHQETRXSCZAOW-UHFFFAOYSA-N 314.428 5.732 0 40 DKAB Cc1ccc(Sc2c[nH]nc2-c2ccc(Cl)cc2)cc1 1387376 CBGWDBREUPPRHO-UHFFFAOYSA-N 300.814 5.190 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(C)nc2ccccc12 2658034 CZSDCSJIWWNPHO-CQSZACIVSA-N 318.420 5.309 0 40 DKAB Cc1ccc([C@H]2C[C@@H](c3ccccc3)Oc3ccccc32)cc1 4127684 BFGKTKYZVQPGOB-IRLDBZIGSA-N 300.401 5.651 0 40 DKAB CCc1cc2c(cc1[C@@]1(C)OC[C@@H](C)O1)C(C)(C)CCC2(C)C 4603279 AFHKRIKNYGXSJZ-SZNDQCEHSA-N 316.485 5.206 0 40 DKAB Cc1ccc(C)c(C(=O)NC2CCCCCCCCCCC2)c1 4723532 JYKXDPHWUHIOQA-UHFFFAOYSA-N 315.501 5.707 0 40 DKAB CSc1ccccc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1 5284347 RRADETMTPKKQPP-UHFFFAOYSA-N 324.449 5.423 0 40 DKAB CSc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1 6847715 HRJCSWYHYBGSAT-RUDMXATFSA-N 301.798 5.374 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)C12CC3C[C@H](CC[C@H](C3)C1)C2 16347233 YUUASLNFWVJXPE-CSCWVGTJSA-N 321.823 5.024 0 40 DKAB CCCC[C@H](CC)COP(O)OC[C@H](CC)CCCC 16891927 HDIBKVVPMJKRGL-NYTJIUQPSA-N 306.427 5.672 0 40 DKAB Cc1cc2c(cc1C)NC(C(F)(F)F)=CC(c1cccs1)=N2 57234774 JJMRKKPOPIVNEB-UHFFFAOYSA-N 322.355 5.357 0 40 DKAB CCCCN1CCCC[C@H]1c1cccnc1Oc1ccccc1 72212224 BYBBZLCTFSBXCQ-IBGZPJMESA-N 310.441 5.201 0 40 DKAB Cc1cc(C)c2nc(-c3cc(Cl)cc(Cl)c3N)sc2c1 73635460 BSOWNFKNOCVPAW-UHFFFAOYSA-N 323.248 5.469 0 40 DKAB CC(C)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 73639965 XIPRMVGHQHYHQN-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB O=C(c1ccc(F)c(Cl)c1)c1c(Cl)cccc1Cl 95916179 WMKFVDZRRZQINA-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCCCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 256105001 FTURMMDCPOYSAQ-YTFSRNRJSA-N 324.637 8.642 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)cc1Cl 568620 ROLDAHPFMQYUNA-CYBMUJFWSA-N 301.817 5.414 0 40 DKAB Cc1ccc(N[P@](C)(=O)Oc2ccc(C(C)(C)C)cc2)cc1 1262057 PHUPGEMTKUGZHM-JOCHJYFZSA-N 317.369 5.606 0 40 DKAB CC(C)(C)n1cc(C(=O)c2ccccc2)cc1-c1ccccc1 1744749 VGRZGTBQRGHSTL-UHFFFAOYSA-N 303.405 5.141 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccccc2Cl)cc1C 13930829 RSZQSYOSYKVLLW-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB Fc1ccc([C@](Cl)(c2ccccc2)c2ccccc2F)cc1 49588516 QMDUCVYRINJLBT-LJQANCHMSA-N 314.762 5.496 0 40 DKAB Nc1c(-c2ccccc2)sc2nc(-c3cccs3)ccc12 71328746 VNMDBDKHWOSRAF-UHFFFAOYSA-N 308.431 5.274 0 40 DKAB Cc1ccc([C@@H]2[C@@H](C)CCCN2C(=O)Nc2ccccc2)cc1 84148746 CTDAEJCZORHQKQ-LPHOPBHVSA-N 308.425 5.000 0 40 DKAB C[C@]1(c2ccccc2)C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104327002 YDNGYBJGYXNFLG-RDBSUJKOSA-N 322.062 5.396 0 40 DKAB CCCC[Sn](CC)(CCCC)CCCC 195767244 HOXWDFOEIDECNS-UHFFFAOYSA-N 319.121 5.855 0 40 DKAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(C)c1 223825551 OEPDOFSQXVOZCU-KRWDZBQOSA-N 323.480 5.021 0 40 DKAB O[C@@H](c1cccc2ccccc12)c1ccc2c3c(cccc13)CC2 226295575 QLBQNNHLJBJZAZ-QHCPKHFHSA-N 310.396 5.173 0 40 DKAB CCCCC/C=C/C/C=C\C[C@H]1O[C@H]1C/C=C/CCCC(=O)O 299888285 DBWQSCSXHFNTMO-UBEMPDPRSA-N 320.473 5.428 0 40 DKAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 3947442 RSWGJHLUYNHPMX-IZBJGVDFSA-N 302.458 5.206 0 40 DKAB in-vitro Cc1ccc([C@@H](CCN[C@@H](C)c2ccccc2)c2ccco2)cc1 4041035 AYTJUZWKPKBBCT-GHTZIAJQSA-N 319.448 5.461 0 40 DKAB biogenic CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 20453710 MLXLZHWVHSVLQN-FQEVSTJZSA-N 323.480 5.501 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 30869698 LGWYVYLDNNRFIR-QGZVFWFLSA-N 323.480 5.103 0 40 DKAB CC(C)(C)CCCCCCCCCCCCCCCCCN 85471786 RRPZHYWZRCTYBG-UHFFFAOYSA-N 311.598 7.233 0 40 DKAB c1ccc2[nH]c([C@@H]3CCCCN3c3nc4ccccc4o3)cc2c1 89872996 XPKIRRVFITWRCW-SFHVURJKSA-N 317.392 5.041 0 40 DKAB Cc1cc(-c2ccc(Cl)cc2)c(Br)c(Cl)n1 90487105 NPBHGLVIAOGANJ-UHFFFAOYSA-N 317.013 5.126 0 40 DKAB Cc1cccc(NC(=O)C2[C@@H]3CCC=CCCC=CCC[C@@H]23)c1C 252633103 VZJYFAZDSQEGOH-AQFHOAJTSA-N 323.480 5.571 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 254706842 CZPZXNQLAWYWLP-HEHGZKQESA-N 307.821 5.247 0 40 DKAB CCCC(CCC)C(=O)c1ccccc1OC(F)(F)C(F)F 575361170 SLTPPEPPPOKAKD-UHFFFAOYSA-N 320.326 5.322 0 40 DKAB CC[C@H](C(=O)c1cc(C(F)(F)F)ccc1OC)c1ccccc1 575361179 SUPBXVGNQOWWHZ-AWEZNQCLSA-N 322.326 5.091 0 40 DKAB c1ccc(Nc2c(-c3c[nH]c4ccccc34)nc3ccccn23)cc1 201191 XAEQAHLGSWROEJ-UHFFFAOYSA-N 324.387 5.226 0 40 DKAB Clc1ccc(-c2cc(COc3ccccc3)no2)cc1Cl 1398583 BGCXRVQYEHAZBO-UHFFFAOYSA-N 320.175 5.227 0 40 DKAB C=C1c2c(Cl)cccc2C(C)(CC)c2cccc(Cl)c21 1579025 WZFXIYXSRKWXMF-UHFFFAOYSA-N 303.232 6.084 0 40 DKAB CCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C 2096135 RUALLZSVBKHKMA-QFBILLFUSA-N 322.452 5.155 0 40 DKAB CC(C)(C)c1sc(C(C)(C)C)c(-c2ccccc2)c1C(=O)O 2172977 UVCMETSOMOHZPG-UHFFFAOYSA-N 316.466 5.708 0 40 DKAB Clc1ccc(N2CO[C@@H]3c4cccc5cccc(c45)[C@@H]32)cc1 2184570 CGZXQIFYJMIPIY-RBUKOAKNSA-N 307.780 5.083 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1nc(-c2ccccc2)c(C)s1 5466823 LZLSSMKVVCPNQO-CQSZACIVSA-N 316.470 5.273 0 40 DKAB CC1=CCC[C@@H]2[C@@](C)(Cc3cc(O)ccc3O)[C@H](C)CC[C@@]12C 5515860 JSPUCPNQXKTYRO-DVMWJLJYSA-N 314.469 5.439 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1 10331912 RXFYTULTVLBAQP-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cc1Cl 16489632 ZDIOYKLVNQYTEV-UHFFFAOYSA-N 314.694 5.003 0 40 DKAB Cc1cc(C)c2oc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc2c1 14257919 UNOQWDIVQWQZPZ-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CC(C)c1ccccc1NCc1ccc(Br)cc1 19231057 KIKCHBMXBVUBIB-UHFFFAOYSA-N 304.231 5.185 0 40 DKAB CC(C)(C)c1ccc(-c2nnc(CSc3ccccc3)o2)cc1 19929534 MDBOUUGTMDCYQQ-UHFFFAOYSA-N 324.449 5.326 0 40 DKAB C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 28536305 HHWOKJDCJVESIF-JBCDFXQESA-N 316.441 5.076 0 40 DKAB biogenic,in-vitro Cc1cc(-n2cccc2)cc2nc(Cc3ccc(Cl)cc3)oc12 226246621 CVOXTLICESASBY-UHFFFAOYSA-N 322.795 5.171 0 40 DKAB Cc1ccc2nc(-c3ccc4c5c(cccc35)CC4)sc2c1 226296097 NOKNPXOFUNTIAR-UHFFFAOYSA-N 301.414 5.524 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(C)cc2C)c1 228949997 FGKWQVJHENDZQT-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1 45991 SQJYFCFELUYGQZ-UHFFFAOYSA-N 322.795 5.336 0 40 DKAB Clc1ccc(CSCc2nc3ccccc3[nH]2)c(Cl)c1 1421441 UUOORGXMBIIWMO-UHFFFAOYSA-N 323.248 5.303 0 40 DKAB Clc1ccc(NCc2csc(-c3cccs3)n2)cc1 84445006 PGFJASFTIOBKNA-UHFFFAOYSA-N 306.843 5.137 0 40 DKAB Fc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 89065161 GWUWBDBQQUIEAX-UHFFFAOYSA-N 313.184 5.486 0 40 DKAB CC[C@]1(C)C[C@](CCN[C@H](C)c2ccccc2)(C(C)C)CCO1 102813256 TWAQDSARJYWGDY-HMXCVIKNSA-N 317.517 5.349 0 40 DKAB biogenic O=C(c1ccc2ccccc2c1)c1ccccc1Cc1ccccc1 1654312 NVWHNYALVTZDHG-UHFFFAOYSA-N 322.407 5.662 0 40 DKAB CCOc1ccc(C2(c3ccccc3Cl)CCCCC2)cc1 2683927 CTPMNERNJOHUAJ-UHFFFAOYSA-N 314.856 5.989 0 40 DKAB Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)cc2Cl)c1 16269209 JOZMRXZBUFRVAS-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)N[C@@H](C)c1ccc(F)cc1 40098057 JMSQBYOQGWABGO-AWEZNQCLSA-N 314.404 5.140 0 40 DKAB Cc1ccc(-c2nc(Nc3ccc(N(C)C)cc3)sc2C)cc1 67321988 DQBCAXNSURBBQM-UHFFFAOYSA-N 323.465 5.237 0 40 DKAB Cc1oc(-c2ccccc2)c2cc(-c3ccccc3)oc(=O)c12 67340138 FOXUCFDWXFKSQH-UHFFFAOYSA-N 302.329 5.028 0 40 DKAB 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 118925348 XJBMGBWQXGCCNJ-CEGNMAFCSA-N 316.485 5.271 0 40 DKAB CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927862 CTFZTEDAUHSZSC-YRCTWBNTSA-N 316.529 5.726 0 40 DKAB FC(F)(F)C(F)(F)Sc1ccc(-c2ccccc2)cc1 2540398 QQAVJMFRZDYJQK-UHFFFAOYSA-N 304.283 5.601 0 40 DKAB Cc1cccc(NC(=O)CSc2ccc3ccccc3c2)c1C 5776130 WKRFEEPIRYMGIV-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB c1ccc(C(=C2[C@H]3CC[C@@H]2[C@H]2CSC[C@H]32)c2ccccc2)cc1 16931147 GHXMOPMYGNUAGI-IYWMVGAKSA-N 318.485 5.508 0 40 DKAB Cc1cc(C(=O)Nc2ccc(SC3CCCC3)cc2)c(C)o1 32809461 ZZRIKGVHGYRTHK-UHFFFAOYSA-N 315.438 5.183 0 40 DKAB CC[C@H](C)Nc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72213440 LFUBPJPQQYSGGT-FXAWDEMLSA-N 323.484 5.019 0 40 DKAB CCCCN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 72214283 LXKKDCNHNRXRMS-FQEVSTJZSA-N 323.484 5.177 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(F)c(F)c1F 95916053 CIQOWUOTHGBVGF-UHFFFAOYSA-N 312.290 5.002 0 40 DKAB CSc1cccc(C(=O)c2ccc(-c3ccccc3)cc2)c1 95917232 WERMTMKXWDMSNN-UHFFFAOYSA-N 304.414 5.307 0 40 DKAB C1=C(c2ccccc2)CCN(C2(c3ccccc3)CCCCC2)C1 1688532 JVHUXNLWZQSPNF-UHFFFAOYSA-N 317.476 5.635 0 40 DKAB Cc1cccc(-c2nc(NC3CCCCC3)c3ccccc3n2)c1 1775568 XZNYNDGXZRGOJA-UHFFFAOYSA-N 317.436 5.350 0 40 DKAB Cc1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 6212631 WZRJPGIXVJZQKQ-LTGZKZEYSA-N 313.400 5.174 0 40 DKAB CCCOc1cccc(CNc2ccc(Cl)cc2Cl)c1 32214285 DVQQYWJJQHCJSD-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB Cc1cccc2sc(-c3ccccc3Br)nc12 45946743 BJSJKYZJRIEUCE-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB C(/C=C/c1ccccc1)=C\C(=C/c1ccccc1)c1ccccc1 104145831 REAILDGKZFCNSE-XBPYEFPTSA-N 308.424 6.497 0 40 DKAB c1ccc([C@@H]2O[C@H]3CCCCCC[C@@]3(c3ccccc3)S2)cc1 2074668 CKXGEQBJOABMMY-HBMCJLEFSA-N 324.489 6.067 0 40 DKAB C[C@H]1[C@@H](CN2c3ccccc3Sc3ccccc32)C[C@@H](C)N1C 5052985 QQSZFVCXPDARGG-OWCLPIDISA-N 324.493 5.018 0 40 DKAB Cc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1 5146158 AMLUHSWXJZOEPR-UHFFFAOYSA-N 309.756 5.081 0 40 DKAB Cc1ccc(NC(=O)c2ccoc2CSc2ccccc2)cc1 5936776 BYCKBAYABNHPMR-UHFFFAOYSA-N 323.417 5.133 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(F)cc2Cl)cc1Cl 44845161 WOHKKWGEWBXUGA-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CC(C)c1cc(C(C)C)c(C(=O)C(F)(F)Cl)c(C(C)C)c1 575242953 MJENTHIRZDYNCU-UHFFFAOYSA-N 316.819 6.071 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)C(CCC)CCC)cc2)cc1 575359028 OSXPPWGUAPHYEK-UHFFFAOYSA-N 322.492 6.705 0 40 DKAB Fc1ccccc1Nc1ncc(-c2ccc(Cl)cc2)s1 39193 ARYXTZQYEMIOOI-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 383659 NMTOROMIRHNYSC-NSHDSACASA-N 322.235 5.759 0 40 DKAB CC(C)c1ccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)cc1 570163 RTCARLJKPQHPJP-UHFFFAOYSA-N 321.207 5.507 0 40 DKAB CC(=O)[C@H]1C(c2ccccc2)=C(c2ccccc2)c2ccccc21 1692695 IQCDOPCIKGLITP-OAQYLSRUSA-N 310.396 5.332 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 5467534 HSIVALVHGBITTM-LBPRGKRZSA-N 320.433 5.104 0 40 DKAB Cc1cc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12 5587751 CKNBMUMTULJZLT-UHFFFAOYSA-N 303.192 5.594 0 40 DKAB Cc1ccccc1[C@@H]1CC2=Nc3ccccc3N=CC2=C(O)C1 18222458 SDGSKZYIGCEPOP-CQSZACIVSA-N 302.377 5.173 0 40 DKAB CCCC(C)(C)c1cccc(C)c1OC(=O)Nc1ccccc1 36360061 WSRLGTNDJRQIJN-UHFFFAOYSA-N 311.425 5.684 0 40 DKAB CCCCCOc1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028958 VGTBZJHBGQYLHK-UHFFFAOYSA-N 319.404 5.035 0 40 DKAB Clc1ccccc1COc1ccc(CNc2ccccc2)cc1 58962329 OKGBPZFZJKPYTN-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CC(C)c1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 73634622 ICIMHNBBZFWKOY-UHFFFAOYSA-N 305.208 5.660 0 40 DKAB Cc1c(C(=O)C[C@@H](C)CC(C)(C)C)cccc1C(F)(F)F 575361134 RKXKGSMLNYZYMR-LLVKDONJSA-N 300.364 5.659 0 40 DKAB Cc1ccc(C2=Nc3ccccc3N[C@](C)(c3ccc(C)o3)C2)o1 550461 JRCPMUSCEXCKRZ-FQEVSTJZSA-N 320.392 5.341 0 40 DKAB C[C@]1(c2ccccc2)C[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 1768963 YDNGYBJGYXNFLG-MCIONIFRSA-N 322.062 5.396 0 40 DKAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(Cl)cc1F 2517769 DIIOCGLBHBEFGC-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB Cc1cc2cccc(C)c2nc1SCc1ccc(Cl)cc1 4167454 GYYPMCMCZMTAJB-UHFFFAOYSA-N 313.853 5.797 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1ccccc1CC 8382858 GWWUVEXEUMUIDE-UHFFFAOYSA-N 319.404 5.053 0 40 DKAB Fc1ccccc1-c1nc2cccc(Cc3ccccc3)c2o1 57352420 HMJNFJFHHIDOIF-UHFFFAOYSA-N 303.336 5.225 0 40 DKAB CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3CCCC[C@]23C)[C@@H]2CCC[C@@]12C 118924600 ZQBFWOXZHQOBBR-IFBUNOGVSA-N 318.501 5.351 0 40 DKAB Cc1ccc(CCC(=O)Nc2c(C)cccc2C(C)C)cc1C 223410257 QUCQNNHYTAZNOV-UHFFFAOYSA-N 309.453 5.307 0 40 DKAB CCCOc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1547952 VXCWAIVUHHPBOX-UHFFFAOYSA-N 311.425 5.025 0 40 DKAB Cc1ccc(-c2cc(O)c(-c3ccc(C)cc3C)cc2O)c(C)c1 1651900 FTGCTVWKHSDTEQ-UHFFFAOYSA-N 318.416 5.665 0 40 DKAB C[C@H]1CC(c2ccccc2)C[C@H](C)N1c1ccc2ccccc2c1 1685235 LOJDWQSSSQCCIU-ROUUACIJSA-N 315.460 6.001 0 40 DKAB CC1CCC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)CC1 1744875 YQKRVOPXLFVION-UHFFFAOYSA-N 316.448 5.833 0 40 DKAB CCn1c2ccccc2c2cc(NC(=O)C3CCCCC3)ccc21 2051799 UQBZSTYFBBALMZ-UHFFFAOYSA-N 320.436 5.333 0 40 DKAB CSc1ccccc1CCC(=O)c1ccc(Cl)c(F)c1 2516620 COUHPMUSXMTNJS-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CCCCCc1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028953 DYENLZGDROIJMA-UHFFFAOYSA-N 303.405 5.199 0 40 DKAB C[C@H]1C(Cl)(Cl)[C@]1(C)/C=C\[C@@H]1C(C)(C)C1(Cl)Cl 103843487 VCDQRKTVZNZMPA-HYKVNZFTSA-N 302.072 5.202 0 40 DKAB Brc1cccc2c1oc1c(-c3ccccc3)cccc12 222354568 MPSDYLBAJCSIMR-UHFFFAOYSA-N 323.189 6.016 0 40 DKAB CCNc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 226283061 ZYQNRXNIDWDZDI-UHFFFAOYSA-N 307.180 5.233 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C 263595217 DHNOEZIFYVQNAG-LPYKTLRWSA-N 302.502 5.480 0 40 DKAB CCOc1ccc(CNc2cc(Cl)ccc2C)cc1Cl 409118651 QECOGCKHMXDZFL-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB c1ccc2c3ccc(c2c1)CCc1ccc(c2ccccc12)CC3 1767593 FETNXYIKSUXFQS-UHFFFAOYSA-N 308.424 5.877 0 40 DKAB CCc1cccc(NC(=S)Nc2ccc(C)c(Cl)c2)c1 7350818 FFOJSROQHCYULU-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB CCc1cccc(C)c1NC(=O)c1cc2ccccc2c(Cl)n1 24574380 ABZJHTOQALTSGG-UHFFFAOYSA-N 324.811 5.011 0 40 DKAB CCc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 28540047 NIGHBZPCEMHNOH-UHFFFAOYSA-N 311.454 5.068 0 40 DKAB O=Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1 73635361 HKJPXPQPCCMKDO-UHFFFAOYSA-N 308.189 5.083 0 40 DKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1 95731402 JUZDYEJPSMTTOL-UHFFFAOYSA-N 324.264 5.487 0 40 DKAB CC(C)c1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1 108259300 CLNQYXITKLJDHD-UHFFFAOYSA-N 322.433 5.186 0 40 DKAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1C 348580 CZZUMIIMYDSVEA-UHFFFAOYSA-N 321.420 5.157 0 40 DKAB Cc1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1Cl 362581 DCQSNNAGDITOCC-UHFFFAOYSA-N 323.219 5.644 0 40 DKAB c1ccc(-c2cc(N3CCCCC3)c(-c3ccccc3)o2)cc1 1595075 NVPZVAGUXFLJSE-UHFFFAOYSA-N 303.405 5.604 0 40 DKAB CCc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 4666394 MYCCDOZYHIYQTE-MRXNPFEDSA-N 309.453 5.190 0 40 DKAB Cc1oc(-c2ccccc2Cl)cc1C(=O)Nc1ccccc1 5033271 NRVQYDCZPBLONZ-UHFFFAOYSA-N 311.768 5.161 0 40 DKAB CSc1cc(CC(C)(C)C)c2cccc(C(F)(F)F)c2n1 5383627 MTAICJAKKRISIS-UHFFFAOYSA-N 313.388 5.564 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(C)=C\[C@@H]1CCC(=O)C1(C)C 17214291 KVSORZUJEYCZRK-UFBCTPETSA-N 302.502 6.411 0 40 DKAB Fc1ccc2nc(C(c3ccccc3)c3ccccc3)sc2c1 45920120 YQMXKHPCHXSKEM-UHFFFAOYSA-N 319.404 5.616 0 40 DKAB C[C@H]1C(O)=C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@@H]1C 104183334 YNTCRAIMLNJEKF-DOQJBMMISA-N 312.349 5.515 0 40 DKAB Cc1cc(OCc2ccccc2)ccc1C(=O)CCC1CCCC1 575356875 JIMUVELVUVMPJH-UHFFFAOYSA-N 322.448 5.727 0 40 DKAB CC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(C)cc2)C1(C)C 172733 JQJLBWJCEPMALM-PMACEKPBSA-N 323.436 5.101 0 40 DKAB O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1Cl 1592974 BQFPYDVQUFKTLQ-UHFFFAOYSA-N 316.571 5.258 0 40 DKAB Cc1c(Cl)cccc1-n1c(-c2ccccc2)c[nH]c1=S 3888360 AFAPJUHXGVGSLW-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB C[C@H]1CC2=Nc3ccccc3N[C@@H](c3ccc(F)cc3)C2=C(O)C1 102602435 FQGUCXVZZHKEPR-YUNKPMOVSA-N 322.383 5.307 0 40 DKAB CCc1nc2ccccc2c(C(=O)Nc2ccc(Cl)cc2)c1C 238365 BKWFZRHVYWZQNM-UHFFFAOYSA-N 324.811 5.011 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1cc(Cl)ccc1Cl 3329377 LTILLQFFDXGFEQ-UHFFFAOYSA-N 322.235 5.678 0 40 DKAB CCc1c(C)ccc2c1CC[C@H]1[C@@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846836 CUMSYFYSEMGAHO-DOWMQLCMSA-N 312.497 5.165 0 40 DKAB c1ccc(Sc2nc(-c3ccccc3)nc3ccsc23)cc1 5875063 RLYRDNCTCOKBHE-UHFFFAOYSA-N 320.442 5.510 0 40 DKAB CC1(C)CCCC(C)(C)N1C(=O)Nc1cccc2ccccc12 16578075 PAMCWYPUSFDZFH-UHFFFAOYSA-N 310.441 5.415 0 40 DKAB C[C@@H](COc1ccc(Oc2ccccc2)cc1)Oc1ccccc1 26893863 VWUIVUCVKIXWNM-KRWDZBQOSA-N 320.388 5.325 0 40 DKAB CC(C)c1nc(CN(C)[C@@H](C)c2cc3ccccc3o2)cs1 40153357 WZWLZBPYLHSUQZ-ZDUSSCGKSA-N 314.454 5.206 0 40 DKAB Cc1ccc2nc(Nc3nc4ccc(Cl)cc4s3)oc2c1 57352943 ONGQORQLSPSDKG-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB CCCCc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3 68605587 BXMHOYUSZNZBAN-UHFFFAOYSA-N 318.464 5.069 0 40 DKAB CCCC[C@H](CC)C(=O)c1cccc(OCc2ccccc2)c1 394781598 LVPNBOROUWRIPY-SFHVURJKSA-N 310.437 5.665 0 40 DKAB CC(C)N(CC[C@H](Oc1ccccc1)c1ccccc1)C(C)C 504558056 ZSKAJFIGPTYWGR-NRFANRHFSA-N 311.469 5.316 0 40 DKAB in-vitro CCCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1 1824675 JFXVSKAXMLHINL-UHFFFAOYSA-N 323.480 5.077 0 40 DKAB Cn1c(/C=C/c2ccccc2Cl)nc2cccc3cccc1c32 2055011 CRMAKZIKYQBZEL-OUKQBFOZSA-N 318.807 5.550 0 40 DKAB Cc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1C 5619841 OVVRXEGLFLXXCP-SDNWHVSQSA-N 307.437 5.253 0 40 DKAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2C(C)C)cc1 6912480 WGYRODCLCDECGP-UHFFFAOYSA-N 308.450 5.634 0 40 DKAB Fc1ccccc1/C=C/c1ccc(/C=C/c2ccccc2F)nn1 8622331 FTUZKCRQBSPNPS-WGDLNXRISA-N 320.342 5.096 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)c1 13788747 BBFGAQYJESBSEH-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB c1ccc(CCCOc2cccc(NCc3ccccc3)c2)cc1 19738503 WONYJRAIWQUYIG-UHFFFAOYSA-N 317.432 5.310 0 40 DKAB COc1ccc(C2SCc3cc(C)c(C)cc3CS2)cc1 82169 OVDPPMGEXHYHNE-UHFFFAOYSA-N 316.491 5.491 0 40 DKAB Cc1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1 497945 LQTOEKVXHJAEOW-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB CC[C@H](C)CCCCCCCCCCCCCCC(=O)OC 14592566 IAAPBHVWQFGAED-IBGZPJMESA-N 312.538 6.667 0 40 DKAB biogenic Cc1cc(C)c2nc(-c3ccccc3Br)sc2c1 73635546 KJHVETAJBFQITJ-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2c(Cl)cccc2Cl)c1 85652002 LZJIHGNLZITJSS-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB c1ccc(Cn2c(SC3CCCCC3)nc3ccccc32)cc1 29063 KSSNXKADESEZLN-UHFFFAOYSA-N 322.477 5.509 0 40 DKAB C1CCC2=C(C1)SC(=C1SC3=C(CCCC3)S1)S2 2149610 UCKWGUYMPUVGCH-UHFFFAOYSA-N 312.550 6.644 0 40 DKAB CCCC[C@@H](CC)COP(O)OC[C@H](CC)CCCC 4403940 HDIBKVVPMJKRGL-HZPDHXFCSA-N 306.427 5.672 0 40 DKAB CCc1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 7724213 AYGQAKAPZFKXNW-UHFFFAOYSA-N 319.404 5.080 0 40 DKAB Cc1c(Cl)cccc1NCc1ccc(-c2ccccc2)cc1 19737798 AICNXFKPKQTTOZ-UHFFFAOYSA-N 307.824 5.928 0 40 DKAB C[C@H]1C[C@]2(C)C=C3C[C@@H](C)CC4=C3[C@](C1)(C2)Nc1ccccc14 103109029 IIDFHBKXXCSCAY-LZCMIUFFSA-N 305.465 5.801 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccc(CC)cc1 409120755 SZHQCDPOXKDMDL-UHFFFAOYSA-N 324.251 5.567 0 40 DKAB O=C(Oc1ccccc1-c1ccccc1)c1ccccc1Cl 484811 JOZUJZWOJILXKC-UHFFFAOYSA-N 308.764 5.226 0 40 DKAB C[C@@H](NCc1c(F)cccc1Cl)C12CC3CC(CC(C3)C1)C2 8243580 HEPVBKYEIXVPKE-XUXNNNHQSA-N 321.867 5.174 0 40 DKAB Fc1cccc(Oc2ncnc3sc(-c4ccccc4)cc23)c1 8265951 NPKBULGNLAOJPB-UHFFFAOYSA-N 322.364 5.290 0 40 DKAB C(=C\C=C/c1ccc2ccccc2n1)\C=C/C=C/c1ccccc1 8614369 VEOJJIMOCNUSEZ-BZRUWYNZSA-N 309.412 6.074 0 40 DKAB Cc1cc(C)cc(NC(=O)c2sc3sccc3c2Cl)c1 29490407 ABIGYEKRGNWEEY-UHFFFAOYSA-N 321.854 5.485 0 40 DKAB Clc1c(CN[C@H]2CCc3ccccc32)sc2ccccc12 37979296 NBLXAUSVGOGPQN-HNNXBMFYSA-N 313.853 5.332 0 40 DKAB 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 118935128 CEBZORSAHLSRQW-PECKBWEZSA-N 304.518 5.416 0 40 DKAB CCCC[C@@H](CC)CC[C@@H](C)OC(=O)CCC1CCCCC1 4415970 OGZODWAOHSGYGP-QZTJIDSGSA-N 310.522 6.275 0 40 DKAB CCCCCc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1 5712462 GXIHXTPUAYERFV-UHFFFAOYSA-N 317.816 5.031 0 40 DKAB COc1ccc2[nH]c(SCc3cccc4ccccc34)nc2c1 5728372 HSDLNWFHQVPSRR-UHFFFAOYSA-N 320.417 5.017 0 40 DKAB CSc1ccc(COC(=O)Nc2cccc3ccccc23)cc1 16248759 LMRGZJMOAOATMW-UHFFFAOYSA-N 323.417 5.310 0 40 DKAB C[C@H](c1cccs1)N(C)C(=O)c1ccc(-c2ccccc2)cc1 16273194 ZPBZAOMRHRIJJG-OAHLLOKOSA-N 321.445 5.248 0 40 DKAB Cc1cc(CN[C@@H](C)c2cccc3ccccc23)cc(C)c1O 32735879 XJMMEGSOMTVLJX-INIZCTEOSA-N 305.421 5.013 0 40 DKAB Fc1ccc(SSc2ccc(F)cc2Cl)c(Cl)c1 38223390 ORLZKWMDLURDCE-UHFFFAOYSA-N 323.216 6.071 0 40 DKAB CCOC(OCC)c1c(C(C)C)cc(C(C)C)cc1C(C)C 43503367 WLDQYIBMWINVEF-UHFFFAOYSA-N 306.490 6.128 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 44846408 FPSXZKVOPFWZLJ-GFCCVEGCSA-N 322.235 5.101 0 40 DKAB Clc1cccc(COc2cccc(CNc3ccccc3)c2)c1 107024139 KYAVJDDQIRRUDB-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2cc3cc(OC)ccc3o2)cc1 409183400 BXIPYXXGLBVCBU-CYBMUJFWSA-N 323.392 5.207 0 40 DKAB FC(F)(F)c1cccc(NCn2c(=S)oc3ccccc32)c1 81684 NQTQXNJOAOMNCL-UHFFFAOYSA-N 324.327 5.052 0 40 DKAB c1ccc(Cc2nnc(Oc3ccccc3)c3ccccc23)cc1 334614 XIGWBLYWIVICGT-UHFFFAOYSA-N 312.372 5.013 0 40 DKAB Cc1cc2c(cc1C)N(C(=O)Nc1ccccc1)C(C)(C)C[C@H]2C 499945 YYVACEOOXBLJHC-MRXNPFEDSA-N 322.452 5.628 0 40 DKAB O=C(O)C[C@H]1c2ccc3ccccc3c2CC[C@H]1c1ccccc1 1599985 MDNNIXBDLRFUEB-GHTZIAJQSA-N 316.400 5.128 0 40 DKAB OC1(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4900488 FQDVKBMDOKJCGL-BDXSIMOUSA-N 304.861 5.154 0 40 DKAB COc1ccc(/C=C/c2nc(-c3ccc(C)cc3)cs2)cc1O 5837514 FGSURLYOEMGDMJ-UXBLZVDNSA-N 323.417 5.003 0 40 DKAB Fc1cccc(NC(=S)SCc2ccc(Cl)cc2)c1 6511664 IRGFKHWNMIBMPL-UHFFFAOYSA-N 311.834 5.109 0 40 DKAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc(C)c1C 40095320 YAIVFNVWTQNFFN-UHFFFAOYSA-N 322.861 5.072 0 40 DKAB Cc1cc(OCc2ccccc2)ccc1C(=O)C1CCCCC1 82721991 QNHKCJPLMQITID-UHFFFAOYSA-N 308.421 5.337 0 40 DKAB CSc1ccccc1NC(=O)CCc1cccc2ccccc12 222667861 CJSIYQDFNNAWRX-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB CC[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1C 225756105 GPCHLCVMVBHSTP-MRXNPFEDSA-N 318.873 5.086 0 40 DKAB CCc1sc(CC)c2c1C(=O)c1c(CC)sc(CC)c1-2 480958 MTIYNZXPBQFXJE-UHFFFAOYSA-N 304.480 5.271 0 40 DKAB Cc1cc(Br)ccc1NCc1ccccc1Cl 21009100 CUDXHSNWEFBZCL-UHFFFAOYSA-N 310.622 5.023 0 40 DKAB Cc1cc(C)c2nc(-c3cccc(Br)c3)sc2c1 73635564 GLLZFUHUYNQAKM-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB CC(C)(C)Cc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1 93153567 LLJJGPSIOKODEV-UHFFFAOYSA-N 313.203 5.178 0 40 DKAB O[C@@H](c1ccc(Cl)cc1Cl)c1cccc2ccccc12 111877431 JSHJJAZLMHRIDU-QGZVFWFLSA-N 303.188 5.228 0 40 DKAB CCCCn1c(C)c(CNC(C)C)c2cc(OC(C)C)ccc21 223769854 ZROSHIUFTNITBQ-UHFFFAOYSA-N 316.489 5.035 0 40 DKAB C[C@H](CC(=O)c1cc(Br)cs1)CC(C)(C)C 382711236 HGRHNBIDMYAZJS-SECBINFHSA-N 303.265 5.156 0 40 DKAB Clc1ccc2nc(-c3cccs3)c(NC3CCCC3)n2c1 417121 KEFQRVHRVXLPMH-UHFFFAOYSA-N 317.845 5.071 0 40 DKAB CCCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 2089286 HXZFSXGNCZJKLH-UHFFFAOYSA-N 322.644 5.001 0 40 DKAB CCCC[C@H](CC)CNC(=O)c1ccc(-c2ccccc2)cc1 2739001 HFBVHIQOHBWISY-KRWDZBQOSA-N 309.453 5.300 0 40 DKAB Cc1cccc(NC(=O)Oc2ccc3oc4ccccc4c3c2)c1 13149310 WDVNVGXXXGPLPQ-UHFFFAOYSA-N 317.344 5.505 0 40 DKAB C/C(Cl)=C/CSc1nc2c(c3c1CCCC3)CCCC2 33404929 IGLCZSSXWDIEKE-BENRWUELSA-N 307.890 5.074 0 40 DKAB CC(C)N1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217621 PYINLSHENHCATK-GOSISDBHSA-N 312.482 5.168 0 40 DKAB COc1ccc2nc(Nc3cccc(C(F)(F)F)c3)sc2c1 199721939 ATGITHSRANCQMY-UHFFFAOYSA-N 324.327 5.067 0 40 DKAB Clc1cccc(Nc2ncnc(Cl)c2-c2ccccc2)c1 217693584 GLDRBBMNAXMVGQ-UHFFFAOYSA-N 316.191 5.194 0 40 DKAB Cc1ccc(Nc2ccnc(Nc3ccc(C)c(C)c3)n2)cc1C 385036 GVSVZUPVENKUFJ-UHFFFAOYSA-N 318.424 5.197 0 40 DKAB CCc1ccccc1NC(=O)c1ccc(C2CCCCC2)cc1 1435797 RPIIZUDFFBHEQX-UHFFFAOYSA-N 307.437 5.549 0 40 DKAB CCCC[C@@H](CC)CC[C@H](CC(C)C)OC(=O)c1ccccc1 1562402 KXPJSCYFAWWFCT-UYAOXDASSA-N 318.501 6.255 0 40 DKAB O=C(CC1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3 1565848 SSEJKDAMKRGFNR-UHFFFAOYSA-N 312.497 5.090 0 40 DKAB CCCCC1CCC(c2ccc(/C=C/c3ccccc3)nc2)CC1 4645870 YZFGLWKCRDGHNM-FOWTUZBSSA-N 319.492 6.716 0 40 DKAB CCCCCCC(=O)C[C@@H](SCC)c1ccccc1Cl 5782548 JSVAEMAUWAYRBY-QGZVFWFLSA-N 312.906 6.064 0 40 DKAB CCCCCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 6310299 GOGMYMACXZPAFA-SDNWHVSQSA-N 324.855 6.050 0 40 DKAB Fc1ccc(Nc2cc(C(F)(F)F)nc3ccc(F)cc23)cc1 12510054 GTTHUUUJKUOSDQ-UHFFFAOYSA-N 324.252 5.275 0 40 DKAB O=C(c1cc(F)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 43210060 SCYQARMWDKWXFZ-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB Cc1cccc2nc(Nc3nc4cc(Cl)ccc4s3)oc12 57352919 HAGLXUWERNMMNN-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB C[C@H](c1cccc2ccccc12)N(C(=O)c1cccs1)C1CC1 57991719 DFJFPHYOOZAFNS-CQSZACIVSA-N 321.445 5.267 0 40 DKAB FC(F)(F)c1nc(Cl)c(Cl)c(C(F)(F)F)c1Cl 59506329 OIWWGZUWYQHWIU-UHFFFAOYSA-N 318.431 5.079 0 40 DKAB CCC[C@H]1CC[C@H](c2ccc(-c3ncc(CC)cn3)cc2)CC1 247641352 HJUKAGOXFQYDDB-IYARVYRRSA-N 308.469 5.780 0 40 DKAB CN(C)CCC[C@H]1Sc2ccccc2Sc2ccccc21 347761 MUBRJEKKJANJNX-MRXNPFEDSA-N 315.507 5.326 0 40 DKAB O=C(Oc1cccc2ccccc12)c1ccc(C(F)(F)F)cc1 363768 WKFGJLMXHAHWEG-UHFFFAOYSA-N 316.278 5.078 0 40 DKAB CCCCCNC(=O)N1c2ccccc2Sc2ccccc21 13717208 ABIIVJXKWSWLDM-UHFFFAOYSA-N 312.438 5.189 0 40 DKAB Cc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 16348373 UOJUFJYEBZFAGC-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB CC[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1C 20536311 BZZCRYZAAFIZBU-QGZVFWFLSA-N 316.832 5.230 0 40 DKAB CCc1ccc2oc(Nc3nc4c(C)cccc4s3)nc2c1 57352853 KGSHPWCTYULOHW-UHFFFAOYSA-N 309.394 5.052 0 40 DKAB C[C@H](CC(=O)c1ccccc1OC(F)(F)F)CC(C)(C)C 165252686 TUCPXHKWQZYREO-LLVKDONJSA-N 302.336 5.230 0 40 DKAB CC1=C(C)C([Si](C)(C)C2C(C)=C(C)C(C)=C2C)C(C)=C1C 169743369 ZGFFKHWCLRFAAX-UHFFFAOYSA-N 300.562 6.808 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575360550 GECHOTLYTSDHSF-SNVBAGLBSA-N 306.755 5.758 0 40 DKAB Cc1ccc2cc(CNc3ccc(Cl)cc3)c(Cl)nc2c1 378853 NZQYVRRESISKEE-UHFFFAOYSA-N 317.219 5.462 0 40 DKAB Cc1ccccc1Nc1c(-c2cccs2)nc2ccccn12 3911580 QHXAZAMNPUFOBV-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB CC(C)[C@@H](CCN1Cc2ccccc2C1)c1ccc(Cl)cc1 6758432 BJMLZAWCFUUOJS-HXUWFJFHSA-N 313.872 5.486 0 40 DKAB CC[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 44885518 LSLDXQKEDZRXIJ-MQMQVCBVSA-N 321.464 5.265 0 40 DKAB Cc1ccc(C2(Cl)C(c3ccccc3)=C2c2ccccc2)cc1 49967674 CQSQEDRYPZSDJK-UHFFFAOYSA-N 316.831 6.054 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2ccc(F)cc2Cl)c(C)c1 71761704 VXQHPQAPLPSDNZ-UHFFFAOYSA-N 322.836 5.213 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C/C(=O)O 137453047 NLVMTSRTOGOFQD-QLMIFOCNSA-N 304.474 5.596 0 40 DKAB biogenic,in-vitro CC(C)N(CCOc1ccc(/C=C/c2ccccc2)cc1)C(C)C 1680909 HJVFFLIPTQOMEC-ZHACJKMWSA-N 323.480 5.355 0 40 DKAB Cc1ccc(-c2nc3cc(Cl)ccc3n2Cc2ccccc2)o1 5267685 FHZPCMNEPNOMLI-UHFFFAOYSA-N 322.795 5.306 0 40 DKAB O=C(Nc1ccccc1Cl)c1cccc2c(Cl)cccc12 14258220 KUYTUUBIQPBVRR-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB Cc1ccc(SC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 20896676 AFFQQXGRISYSNC-UHFFFAOYSA-N 323.417 5.199 0 40 DKAB c1ccc(-c2cc3c(c(-c4ccccn4)n2)CCCCC3)cc1 26897337 PXKAGUCSSPEGCL-UHFFFAOYSA-N 300.405 5.080 0 40 DKAB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Nc1cccc3ccccc13)C2 35193792 YLWYNXPSKWYZEM-RRMPHLOHSA-N 323.436 5.603 0 40 DKAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1c(C)cccc1C 40099256 KAIRUAVAAJGQSC-UHFFFAOYSA-N 322.861 5.072 0 40 DKAB c1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1 224162653 NKYPRAKJRHQRAK-UHFFFAOYSA-N 301.345 5.074 0 40 DKAB CC[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1C 225756046 OHURHFUZAPGCOL-OAHLLOKOSA-N 318.873 5.086 0 40 DKAB Cc1ccc(NCc2ccc(OCc3cccc(F)c3)cc2)cc1 409119353 WINGPHOYQYAWQX-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCOc1ccc(Nc2cc(C)nc3ccc(OCC)cc23)cc1 71864 LEFCJIJYHKFAKQ-UHFFFAOYSA-N 322.408 5.084 0 40 DKAB Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@H](C)c1ccccc1 1196163 KCWLEYXMVGFASS-FOIQADDNSA-N 304.437 5.205 0 40 DKAB biogenic CC(C)=CCC/C(C)=C/COC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 1598989 QGSQJRGJFYLTDB-HDMCBDBWSA-N 304.474 5.461 0 40 DKAB Cc1cc(C)c2c(c1)c1nc(C)sc1n2CCc1ccccc1 2324463 PMDNGFRWPVRISI-UHFFFAOYSA-N 320.461 5.419 0 40 DKAB F[C@H](C(F)(F)F)C(F)(F)Oc1ccc(-c2ccccc2)cc1 2540344 ZNGNEMNTMTZFTO-CYBMUJFWSA-N 320.232 5.226 0 40 DKAB Cc1ccc(/C=C/c2nc(-c3ccc(Cl)cc3)cs2)s1 5415948 NLZAQFWLDUWJSC-CMDGGOBGSA-N 317.866 6.004 0 40 DKAB Cc1cc(C)cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 5535070 NZSPOJCDQJDFJO-GQCTYLIASA-N 320.219 5.262 0 40 DKAB CCCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 5671946 MIRLGWFQXPTRIN-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB CC(=O)Nc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1 7141042 RNVHCSLAQMKEKY-RMKNXTFCSA-N 322.433 5.042 0 40 DKAB O=C(Nc1ccc2ccccc2c1)C1(c2ccccc2)CCCC1 138225596 UWYVWIDFTOPRGN-UHFFFAOYSA-N 315.416 5.290 0 40 DKAB Cc1cc(Sc2ccccc2)c2c(C)ccc(C(C)C)cc1-2 1686100 GYUCINXWOCHGRT-UHFFFAOYSA-N 306.474 6.683 0 40 DKAB CCCCCCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 2086030 RFZYCHQAHVVMBF-UHFFFAOYSA-N 302.443 5.027 0 40 DKAB CC(C)CC[C@H](CCN1CCCC1)c1ccc(OC(C)C)cc1 4089551 ZPXWVSWSWHQHLB-HXUWFJFHSA-N 317.517 5.480 0 40 DKAB biogenic COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]21 4775502 OVXRPXGVKBHGQO-YXYSEUPNSA-N 316.485 5.295 0 40 DKAB CSc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1 7466116 XYUUIKNBKBAPPL-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB Cc1ccc(SCCC(=O)Nc2cccc(Cl)c2C)cc1 15431943 XADQFGYJSCUENZ-UHFFFAOYSA-N 319.857 5.078 0 40 DKAB Fc1ccc(/C=C/c2ccc(/C=C/c3ccc(F)cc3)nn2)cc1 17002739 GRCLSBNWVDESSS-YDWXAUTNSA-N 320.342 5.096 0 40 DKAB CCCCc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 32999780 ZOTFLQMGTFOVGR-UHFFFAOYSA-N 320.436 5.082 0 40 DKAB CCN(C(=S)Nc1c(C)cc(C)cc1C)c1cccc(C)c1 72332190 YHJBYVYWCPCOKD-UHFFFAOYSA-N 312.482 5.144 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)c1 409039792 DNYFFKYSEGZJFF-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1 354385 UWCPDYLBHXCEJF-UHFFFAOYSA-N 315.294 5.111 0 40 DKAB CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(N(C)C)cc1 1668794 CTMPRVRVUOYEGD-NHCUHLMSSA-N 311.469 5.449 0 40 DKAB COc1ccccc1C(=O)NC1CCCCCCCCCCC1 1808222 AUGRLEIBYDRLBA-UHFFFAOYSA-N 317.473 5.098 0 40 DKAB O=C(Nc1ccccc1)N1c2ccccc2C=Cc2ccccc21 5900915 HGUPDHWNRPHRBN-UHFFFAOYSA-N 312.372 5.541 0 40 DKAB C[C@H](Sc1ccc(Cl)cc1)c1nnc(-c2cccs2)o1 6840962 VWWUHCHMYUARFK-VIFPVBQESA-N 322.842 5.305 0 40 DKAB Cc1ccc(CSc2nc3cc4ccccc4cc3[nH]2)cc1 210638044 XLRKWCNRKCVUHA-UHFFFAOYSA-N 304.418 5.317 0 40 DKAB CCCCn1c(C)c(C=O)c2cc(O[C@@H](C)CCC)ccc21 217771712 QQHJFUBCOGZUTF-AWEZNQCLSA-N 301.430 5.130 0 40 DKAB CC(C)C1=CC[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1 252078457 DSDBOHXSFSNRFF-BWPNAZKDSA-N 302.458 5.206 0 40 DKAB COc1ccc(-c2csc(Nc3ccccc3C)n2)cc1C 4599920 CMPYUILTSNJPFR-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB c1ccc(C(c2ccccc2)c2nc3ccccc3s2)cc1 4950541 CIDPLXGKJSSQAW-UHFFFAOYSA-N 301.414 5.477 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)c(Cl)c1)c1ccccc1 13931551 VSDORTPVHCXGMU-INIZCTEOSA-N 318.873 5.086 0 40 DKAB Fc1ccc(NCc2c(Cl)cccc2Cl)cc1Cl 20310594 UFZLRFCJMFYHDJ-UHFFFAOYSA-N 304.579 5.398 0 40 DKAB C[C@@H]1C(Cl)(Cl)[C@]1(C)/C=C/[C@@H]1C(C)(C)C1(Cl)Cl 103843497 VCDQRKTVZNZMPA-IWLBCJTRSA-N 302.072 5.202 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(Cl)ccc1Cl 568663 JLXASFRGNVYGIG-LLVKDONJSA-N 322.235 5.759 0 40 DKAB Cc1cc(C)cc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1 969772 UGTIJQWIYSZGPZ-CYBMUJFWSA-N 319.857 5.076 0 40 DKAB C=CSc1ccc(Sc2ccc(SC=C)cc2)cc1 2570048 WQUQHXQTTKKFGY-UHFFFAOYSA-N 302.489 6.309 0 40 DKAB Clc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1 5680755 KSOWLDVBAISEFT-PHEQNACWSA-N 318.807 5.471 0 40 DKAB CCn1c(-c2ccccc2)cs/c1=N\c1ccc(Cl)cc1 6356732 IIMWCWIHAAURDI-ZPHPHTNESA-N 314.841 5.122 0 40 DKAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1Cl 6937000 MXXSLEMEUGQIMQ-UHFFFAOYSA-N 314.694 5.003 0 40 DKAB O=C(Nc1ccc(F)cc1)c1sc2cc(F)ccc2c1Cl 7942492 QKYVSIQJZMPXHJ-UHFFFAOYSA-N 323.751 5.085 0 40 DKAB CCCCOc1ccccc1C(=O)Nc1cc(Cl)ccc1C 14032062 VFOGNHBZBQCZFZ-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB Cc1cc(-c2ccc(CC(C)C)cc2)nc2c(C)c(Cl)ccc12 44804558 OZGXQRHYIHIEJA-UHFFFAOYSA-N 323.867 6.371 0 40 DKAB CC(C)c1cccc(NC(=S)N(C)c2ccccc2Cl)c1 72332226 FOHFNYXULXJGHN-UHFFFAOYSA-N 318.873 5.297 0 40 DKAB Fc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1Cl 89065160 ODVWKSCWUJLPMB-UHFFFAOYSA-N 313.184 5.486 0 40 DKAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(F)c1 290855 RMSOFNDLRCBWDG-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB Cc1ccc(-c2nc3ccccc3s2)cc1Br 3141212 OVMCBFVTGITOCE-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB CN1C(=O)CCCCCCCCCCSc2ccccc21 5520976 VVODFAQRGJTZOB-UHFFFAOYSA-N 305.487 5.266 0 40 DKAB C[C@@]12N=N[C@@](c3ccccc3)([C@H]3CC[C@H]31)[C@]2(C)Cc1ccccc1 45070531 PADNZVDIAXXCGO-YHINDDMVSA-N 316.448 5.395 0 40 DKAB Fc1ccc(SCc2cccc(Br)c2)cc1F 70137819 OZULVRCSPQNBDZ-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CCCC(CCC)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361574 SFAABABNZNFQOB-UHFFFAOYSA-N 306.755 5.758 0 40 DKAB Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 897030 HGUFODBRKLSHSI-UHFFFAOYSA-N 321.974 6.198 0 40 DKAB biogenic,in-vitro COc1ccc([C@@H](CCN[C@H](C)c2ccccc2)C(C)C)cc1 1836399 FSRSEQHPNWNBKP-UTKZUKDTSA-N 311.469 5.176 0 40 DKAB Cc1ccc(OCCCCc2c(C)n[nH]c2C)c(C(C)(C)C)c1 3337119 YDNYMBDNCUELEI-UHFFFAOYSA-N 314.473 5.034 0 40 DKAB Cc1cccc2sc(NC(=O)c3ccc4ccccc4c3)nc12 3362661 DARFGJIZXQCWBK-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@]4(C)CC[C@H]32)C1 3843923 QYIIHQRWAVLSPL-KYRVCDIISA-N 320.517 5.408 0 40 DKAB Cc1cccc(Cc2cn3cc(-c4ccc(F)cc4)nc3s2)c1 5020460 BOLYXDGZWWPCNK-UHFFFAOYSA-N 322.408 5.101 0 40 DKAB CCC[C@H](C(=O)Nc1ccc(C)cc1Cl)c1ccccc1 6272210 YOAGPEAKDWUUOR-HNNXBMFYSA-N 301.817 5.171 0 40 DKAB ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C\c1ccccc1 29589553 RKERNVBCOIOPFR-DAXSKMNVSA-N 318.030 6.018 0 40 DKAB Cc1ccc2oc(Nc3nc4c(Cl)cccc4s3)nc2c1 57352905 MNAYCSVSTZMTNZ-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB Cc1ccc(-c2cc(CNc3cccc(C(F)F)c3)on2)cc1 172895773 IUXSSOVIUHOWPM-UHFFFAOYSA-N 314.335 5.200 0 40 DKAB CC1(C)CC(=O)c2sc(Nc3ccc4ccccc4c3)nc2C1 96572 ZTTCIVBSDDLWKX-UHFFFAOYSA-N 322.433 5.195 0 40 DKAB CCCC[C@H]([C@@H](O)c1ccccc1)N(CCCC)CCCC 1693427 CYCMCHCNNVCAHO-UXHICEINSA-N 305.506 5.181 0 40 DKAB O=C1c2ccccc2C(=C/C=C/c2ccccc2)c2ccccc21 1759442 CGJLFGFGPILALF-DHZHZOJOSA-N 308.380 5.376 0 40 DKAB CCCCOP(=O)(Oc1ccccc1)Oc1ccccc1 2035919 DIBUFQMCUZYQKN-UHFFFAOYSA-N 306.298 5.069 0 40 DKAB Cc1sc(Nc2ccccc2Cl)nc1-c1ccccc1 3251885 JUPJYMIXQBIHBD-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB CCC(CC)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 8586746 BTHJSNREEQWFKW-UHFFFAOYSA-N 324.449 5.338 0 40 DKAB Cc1ccc(-c2cc(C(F)F)c3c(C)nn(C(C)C)c3n2)cc1 36616787 UORDIVODQHLBRB-UHFFFAOYSA-N 315.367 5.234 0 40 DKAB CCOc1ccccc1CNc1ccc(Oc2ccccc2)cc1 66154955 SOWRVVRBJQWRAZ-UHFFFAOYSA-N 319.404 5.490 0 40 DKAB CC1CCC2(CC1)N=C(S)C(c1ccc(C(C)(C)C)cc1)=N2 67240498 OEYJEWQRMYEEPO-UHFFFAOYSA-N 314.498 5.022 0 40 DKAB O=C(c1cccc(Cl)c1)N(Cc1ccccc1)c1ccccc1 75283540 UJCSFXZFMJMYKF-UHFFFAOYSA-N 321.807 5.187 0 40 DKAB CCCCc1ccc(OCc2ccccc2Br)cc1 95915499 JXAFHKKERLJAEN-UHFFFAOYSA-N 319.242 5.371 0 40 DKAB O=C(c1ccccc1)N(c1ccccc1)c1cccc(Cl)c1 247775 NRYLWQGANURKDO-UHFFFAOYSA-N 307.780 5.319 0 40 DKAB CCC(CC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1 2555856 OJYXCTGERVXAHP-UHFFFAOYSA-N 312.453 5.438 0 40 DKAB Cc1ccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1F 6396586 OPJMMRBSFPCAPE-QGZVFWFLSA-N 319.807 5.166 0 40 DKAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 10111792 XSMRWGUWJYEKKH-IUYQLWOBSA-N 321.464 5.183 0 40 DKAB CCN(c1cccc(C)c1)c1ccc(Br)c(F)c1 95915946 XGMCDFNEOGUKIQ-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB Cc1cc(C)c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 225644460 UYEWHMPEWSXNPK-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB C[C@H](CC(=O)c1ccc(C(F)(F)F)cc1Cl)CC(C)(C)C 575361473 IWWNUJYDHWQHSJ-SNVBAGLBSA-N 320.782 6.004 0 40 DKAB CC[C@H](c1ccc(N(C)C)cc1)[C@@H](CC)c1ccc(OC)cc1 1668792 CTMPRVRVUOYEGD-RTWAWAEBSA-N 311.469 5.449 0 40 DKAB Fc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 2751790 ADQAXMNKSKSHFY-UHFFFAOYSA-N 300.336 5.103 0 40 DKAB CC(C)c1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)cc1 5847648 BDWOFJJLPWYOCC-NTEUORMPSA-N 315.416 5.615 0 40 DKAB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3CC[C@]12C 13408748 CIBOOPKLBBFHSW-KCTPXNJMSA-N 316.485 5.127 0 40 DKAB Cc1cc2ncc(-c3cc4cc(Cl)ccc4o3)nc2cc1C 16284175 MSWVVZMVXLDMDF-UHFFFAOYSA-N 308.768 5.313 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(-c4ccccc4)cc3)sc2c1 73635512 WUFVQFYLMMAIEK-UHFFFAOYSA-N 315.441 6.247 0 40 DKAB c1ccc2[nH]c([C@H]3CCCCN3c3nc4ccccc4o3)cc2c1 89872997 XPKIRRVFITWRCW-GOSISDBHSA-N 317.392 5.041 0 40 DKAB FC(F)(F)c1ccc(OC(Cl)(Cl)Cl)c(Cl)c1 95215621 XHKMKTCQHIZZIJ-UHFFFAOYSA-N 313.917 5.065 0 40 DKAB Fc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 1647668 PYXRROUOEUTDJI-UHFFFAOYSA-N 316.335 5.228 0 40 DKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1 6152330 RJQCEIAMCZSMPP-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB Fc1ccc(Oc2cccc(Nc3nc4ccccc4o3)c2)cc1 13120161 QHLXOBGPLKLCNH-UHFFFAOYSA-N 320.323 5.503 0 40 DKAB Cc1cccc(C)c1NC(=S)Nc1cccc(Cl)c1C 13788826 CZXWPKUTWHQNPR-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB CC(C)(C)C1CCC(OC(=O)Nc2cccc(Cl)c2)CC1 16322800 DHUZAJKKGPDWDU-UHFFFAOYSA-N 309.837 5.493 0 40 DKAB Cc1ccc([C@@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)cc1 18222701 RZVKLIGCHMWSDZ-OAHLLOKOSA-N 302.377 5.173 0 40 DKAB C[C@H](Cc1ccccc1)N(C)Cc1ccc(-c2ccccc2)o1 31792497 KIKLTPNJUJLALC-QGZVFWFLSA-N 305.421 5.010 0 40 DKAB Cc1ccc(-c2cc3ccccc3nc2N2CCCCC2)cc1 36383297 DBSXYIZDRIRTTG-UHFFFAOYSA-N 302.421 5.201 0 40 DKAB O[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 40260214 KDMJNPVDVVQUAB-KRWDZBQOSA-N 303.188 5.228 0 40 DKAB CC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)O 64219880 SFEQEMMAPUBQRP-PDBXOOCHSA-N 320.517 6.831 0 40 DKAB CCCCNc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72213625 AEVUCHFCUCLLQM-HXUWFJFHSA-N 323.484 5.021 0 40 DKAB CN[C@@H]1CC[C@@H](c2cccc(Cl)c2Cl)c2ccccc21 77291433 HSBAOQBIJBVXFV-MLGOLLRUSA-N 306.236 5.180 0 40 DKAB in-vitro CCCSC1(SCCC)C[C@@H]2CCNc3cccc1c32 96345834 GYZLMJORHULEOT-ZDUSSCGKSA-N 307.528 5.429 0 40 DKAB CC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@]2(C)C1 118932368 UGNFTPHVUPDDBO-HFYYJUFZSA-N 302.502 5.336 0 40 DKAB O=C(/C=C/c1ccccc1Cl)Nc1ccc2ccccc2c1 344652 BGNXUYFHJQGKME-ZRDIBKRKSA-N 307.780 5.145 0 40 DKAB O=C(OCc1ccccc1F)c1sc2ccccc2c1Cl 3280025 USZWSGONDXWRIW-UHFFFAOYSA-N 320.772 5.051 0 40 DKAB Oc1ccc(C(c2ccccc2)c2ccccc2)c2ccccc12 4783169 PDOUZDZHQHIWHF-UHFFFAOYSA-N 310.396 5.726 0 40 DKAB CCCCCCOc1ccc(OCCCCCC)c(C(C)=O)c1 5418181 FBHBAWXHRBPQKG-UHFFFAOYSA-N 320.473 5.807 0 40 DKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3)[nH]2)cc1 9199322 BLKIVCFOCBUTTJ-UHFFFAOYSA-N 323.465 5.062 0 40 DKAB c1cc2c(s1)[C@@H]1CCCC[C@H]1OC21C2CC3CC(C2)CC1C3 12360688 HPOOYLHDSCGGJS-DTTUXNQUSA-N 314.494 5.456 0 40 DKAB Cc1c(-c2ccccc2)nc(-c2ccc(Cl)cc2Cl)n1O 16264963 GKPQSUXBYFSIOG-UHFFFAOYSA-N 319.191 5.070 0 40 DKAB Cc1ccc(-c2csc(Nc3ccc(C)c(Cl)c3)n2)cc1 38706198 BOLBNZILHMFMQT-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(F)c(Cl)c1 43210046 ODHOARJOPKTHEW-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCCC[C@@H](CC)CC[C@H](C)OC(=O)c1ccccc1Cl 1586594 ZPPPFTZXSABIGF-LSDHHAIUSA-N 310.865 5.882 0 40 DKAB CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(C)cc21 2266303 YNHSJDUBNXJIER-ACCUITESSA-N 317.432 5.237 0 40 DKAB CN1c2cc3ccccc3cc2N(C)c2cc3ccccc3cc21 4824123 PIEBTXVNVPBZBX-UHFFFAOYSA-N 310.400 5.842 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)O 14928129 NLVMTSRTOGOFQD-SWBOFROZSA-N 304.474 5.596 0 40 DKAB biogenic,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 25544715 YPJWELBXJVCNGC-HGDYXINXSA-N 302.502 5.624 0 40 DKAB O=C(O)/C=C1/c2ccccc2CC[C@@H]1c1ccc2ccccc2c1 104259384 FARBOUJLCMQQSN-PLDFPGSMSA-N 314.384 5.038 0 40 DKAB CC[C@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCCC2 223015410 FZMCMJQLXFBNJX-IBGZPJMESA-N 324.493 5.003 0 40 DKAB CC[C@@H](C(=O)c1cc(C(F)(F)F)ccc1OC)c1ccccc1 575361180 SUPBXVGNQOWWHZ-CQSZACIVSA-N 322.326 5.091 0 40 DKAB COc1ccc(-c2nc(Nc3ccccc3C)sc2C)cc1 274502 IJMWVBNDVDOFRF-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB CCCCCCOc1ccc(C(=O)OCc2ccccc2)cc1 1790910 IUFUAAUWZMPOFP-UHFFFAOYSA-N 312.409 5.003 0 40 DKAB Cc1cc2oc(=O)c(-c3cccc(Cl)c3)c(C)c2cc1Cl 2583400 AMUDDMHUAIDSIS-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB biogenic CC1=C/C(=C2\CCC[n+]3c2sc2ccccc23)CC(C)(C)C1 4133427 JYLPQVBJYGYBRG-NXVVXOECSA-N 310.486 5.503 0 40 DKAB C[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 4690448 KDTKUGITHVKHHE-NSHDSACASA-N 308.208 5.126 0 40 DKAB CC[C@H](C)P(=O)(O[C@@H](C)CC(C)C)O[C@H](C)CC(C)C 4800446 GLJUDPKJNVSEFN-BITNSZHFSA-N 306.427 5.880 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(OC(C)C)cc1 6232120 DWRMFAYOIZBZHJ-UHFFFAOYSA-N 311.425 5.158 0 40 DKAB CC(C)(C)c1cccc(Oc2ccc(C(F)(F)F)cc2N)c1 14629500 BQUIBPAGRNVUDC-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB Cc1ccc([C@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)cc1 18222700 RZVKLIGCHMWSDZ-HNNXBMFYSA-N 302.377 5.173 0 40 DKAB O=C1S/C(=C\Nc2cccc(C(F)(F)F)c2)c2ccccc21 100408053 FGLXDCGPMNMZPW-ZROIWOOFSA-N 321.323 5.003 0 40 DKAB CC[C@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)cc1C 225713198 VRYZPZZCHXPFKB-SFHVURJKSA-N 312.482 5.050 0 40 DKAB CCCCCc1ccc(C(=O)CCCCCCC(=O)O)cc1 2579962 LQQCCDGLVVIQDL-UHFFFAOYSA-N 304.430 5.027 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccccc1C(F)(F)F 5673045 HFPGHVWZMYKUIQ-UHFFFAOYSA-N 307.315 5.081 0 40 DKAB CCC(C)(C)c1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 14630407 GETOELZLHRQBCL-UHFFFAOYSA-N 323.358 5.768 0 40 DKAB Cc1cc(Cl)c2c(Cl)ccc(Oc3ccccc3)c2n1 37507593 TUMHILUGUVISHE-UHFFFAOYSA-N 304.176 5.642 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 95916099 JDLXTLBSDVATIO-UHFFFAOYSA-N 323.219 5.402 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@@H]2C[C@@H]3CC[C@H]2C3)c1 102769296 FCWHDSZGWRJEIK-ALKREAHSSA-N 307.393 5.201 0 40 DKAB Cc1ccc(C2(NC(=S)Nc3cccc(C)c3)CCCC2)cc1 225840559 MLFVVNKLWFNBEV-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB O=C(CCc1ccccc1)c1ccc(SC(F)(F)F)cc1 575360788 ILJOMRGZGFDHAP-UHFFFAOYSA-N 310.340 5.114 0 40 DKAB Cc1cc(Br)cc(C)c1C(=O)CCC1CCCC1 575362543 WRWHFORCXFKZBL-UHFFFAOYSA-N 309.247 5.219 0 40 DKAB Clc1ccccc1Cn1c(-c2cccs2)nc2ccccc21 99229 NQMGVSPQNAPBON-UHFFFAOYSA-N 324.836 5.467 0 40 DKAB CSc1ccccc1CCC(=O)c1ccc(F)cc1Cl 2516628 GEYFMTYBIYTGPG-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB c1ccc(Oc2nc(-c3cccs3)nc3ccccc23)cc1 3453177 CFAAGFOHMHRJRH-UHFFFAOYSA-N 304.374 5.151 0 40 DKAB c1ccc(CN2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 4698535 QAQZZIPWTQPUGO-QFIPXVFZSA-N 312.416 5.038 0 40 DKAB CC[C@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 11913897 CHUVDJHMTHAVJB-HNNXBMFYSA-N 324.649 5.666 0 40 DKAB CC/C=C/C/C=C/C/C=C\CCCCCCCCCC(=O)O 13508885 AHANXAKGNAKFSK-KYNNUBNZSA-N 306.490 6.441 0 40 DKAB O=C(/C=C\c1ccccc1)N(c1ccccc1)C1CCCCC1 17313347 JWKNPFGGQLLITJ-MSUUIHNZSA-N 305.421 5.066 0 40 DKAB CC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1C 20536313 BZZCRYZAAFIZBU-KRWDZBQOSA-N 316.832 5.230 0 40 DKAB 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 104200841 QSAPPJOAPWZMLU-RZAWSJAESA-N 322.448 5.017 0 40 DKAB Cc1ccnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 228952794 DRHVUNTXHHHNGR-UHFFFAOYSA-N 320.236 5.171 0 40 DKAB Cc1cccc(NCc2cccc(OCc3ccccc3)c2)c1 394415384 MXTWFFKWODSQJS-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1cccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1C 1006421 ZYFCTTPVDNKZSN-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB Clc1ccc(N2CO[C@@H]3c4cccc5cccc(c45)[C@H]32)cc1 4661584 CGZXQIFYJMIPIY-RTBURBONSA-N 307.780 5.083 0 40 DKAB S=c1[nH]nc(Cc2cccc3ccccc23)n1C1CCCCC1 6455327 LRPOEVQZBIHPFX-UHFFFAOYSA-N 323.465 5.190 0 40 DKAB CCSc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1 7068938 CIMAHARZXDPJDH-UHFFFAOYSA-N 305.830 5.013 0 40 DKAB CCOc1ccccc1CNc1cccc(OCCC(C)C)c1 19738370 FNXYWEQWGPFOBP-UHFFFAOYSA-N 313.441 5.122 0 40 DKAB CCCc1cc(-c2nc(-c3ccc(OCC)cc3)cs2)ccn1 24522901 RJQAEYBRUFVRHC-UHFFFAOYSA-N 324.449 5.223 0 40 DKAB CCN(CC)c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C 34045803 PRHLXIOMJCBPHZ-UHFFFAOYSA-N 312.457 5.262 0 40 DKAB C[C@H](Nc1nc(-c2ccc(F)cc2)cc(C(F)F)n1)C(C)(C)C 36613590 QLYRCCZEIFFHRU-JTQLQIEISA-N 323.362 5.067 0 40 DKAB Cc1ccc(-c2csc(Nc3ccc(N(C)C)cc3)n2)c(C)c1 67321683 KMDQVPXRMDYUJH-UHFFFAOYSA-N 323.465 5.237 0 40 DKAB Clc1cccc(COc2ccccc2CNc2ccccc2)c1 107021231 LEKGIWUMGJCMIX-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CCOP(OCC)[C@@H](Nc1ccccc1)c1ccccc1 305553 HYMLODPXRHWIEB-QGZVFWFLSA-N 303.342 5.182 0 40 DKAB O=C(Nc1ccc(Oc2ccccc2)cc1)Oc1ccccc1 4072947 KKBWVLNPKAOTLW-UHFFFAOYSA-N 305.333 5.090 0 40 DKAB CCCCc1nc2ccccc2n1Cc1ccc2ccccc2c1 5207919 MKXQXEOSBHGTPY-UHFFFAOYSA-N 314.432 5.580 0 40 DKAB COC(=O)CCCCCCCC[C@@H](C)c1ccc(C(C)=O)cc1 17299618 YFSXQBFADGXLJI-MRXNPFEDSA-N 318.457 5.287 0 40 DKAB Cc1cc(C(=O)Nc2ccccc2SC2CCCC2)c(C)o1 24579778 JPSQQJVTYRVVJC-UHFFFAOYSA-N 315.438 5.183 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(Cl)cc2)c1 199716230 FBGKHDTWWUWJOY-UHFFFAOYSA-N 318.804 5.117 0 40 DKAB C(=C/c1ccc2ccccc2n1)\c1cccc(Oc2ccccc2)c1 6509024 ROLDJEHBELXQPV-FYWRMAATSA-N 323.395 6.198 0 40 DKAB Cc1ccc(/C=C/C(=O)N(C2CCCCC2)C2CCCCC2)o1 13958596 FPOHISZTVHLKDG-CCEZHUSRSA-N 315.457 5.095 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1Cl 44845180 DVLJSNLDCKZKJE-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB Cc1c(F)cccc1NC(=O)Nc1cc(Cl)cc(Cl)c1 51354534 QNIPQABPCUXXDB-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1 59796829 VULXHDGYVHCLLN-UHFFFAOYSA-N 314.419 6.706 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1cccnc1NC1CCCCC1 72214040 VVYFVBDUJFAULI-LJQANCHMSA-N 315.505 5.009 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@]5(CC[C@]34C)CS5)[C@@H]1CCC2=O 118918462 KSPZUKSBROMILS-HNFSSWLOSA-N 318.526 5.084 0 40 DKAB Cc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)c(Cl)c1 226247007 VZQLYKRHFMXQPQ-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@@H]3[C@]12C 257345530 ADWMRAPVLFFQCU-AIGJGIFASA-N 318.501 5.351 0 40 DKAB c1coc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c1 134664 VNZCUNRTXSEBAZ-KRWDZBQOSA-N 311.431 5.699 0 40 DKAB O[C@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 1392604 YZWIKXHPIWMMIG-IRLDBZIGSA-N 300.401 5.117 0 40 DKAB in-vitro CC(C)(C)SC(=S)SCC(=O)c1ccc(Cl)cc1 1590853 GTJXGNICSXDWQP-UHFFFAOYSA-N 318.916 5.073 0 40 DKAB Fc1ccc(Oc2nc(-c3cccs3)nc3ccccc23)cc1 3395874 ITIPYXGRLGGCRL-UHFFFAOYSA-N 322.364 5.290 0 40 DKAB Cc1cccc(Nc2nc(C)nc3c2oc2ccc(Cl)cc23)c1 5164685 URXVUMSWJTVIFI-UHFFFAOYSA-N 323.783 5.390 0 40 DKAB C[C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 5559854 CCWXWGOHAKEOGD-NSHDSACASA-N 308.208 5.126 0 40 DKAB C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 5763391 TUIJIMOAYNJLNP-INIZCTEOSA-N 301.389 5.091 0 40 DKAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCC1 6237054 PBPUIZIKYVCFFB-UHFFFAOYSA-N 323.480 5.283 0 40 DKAB CC[C@@H](C)Oc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 6355869 IPGZHLZVPZIPGW-RNEAKCBISA-N 310.418 5.193 0 40 DKAB COc1ccccc1Nc1nc(-c2ccc(F)c(C)c2)cs1 44928826 PDVHLDVJTOEKCZ-UHFFFAOYSA-N 314.385 5.010 0 40 DKAB C[C@H](C1CC1)N(Cc1ccccc1)Cc1nc2ccccc2s1 58371978 VYOGAWVEKSNVKW-OAHLLOKOSA-N 322.477 5.097 0 40 DKAB CCSc1ccccc1NC(=S)Nc1ccc(Cl)cc1 225463978 ZHWLJCNAYNTPRW-UHFFFAOYSA-N 322.886 5.261 0 40 DKAB Cc1ccc2c(n1)oc1c(-c3cc(C(C)C)ccn3)cccc12 1857522978 GFYUFOVUUNZVKA-UHFFFAOYSA-N 302.377 5.475 0 40 DKAB Cc1nn2c(-c3ccc(-c4ccccc4)cc3)ccnc2c1Cl 1384257 JPGXNLFFALQNQN-UHFFFAOYSA-N 319.795 5.025 0 40 DKAB Cc1cccc(CCC(=O)c2cccc(C(F)(F)F)c2)c1C 2517452 HDSZEQGGVFVWHS-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CN(C)[C@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 4946032 KEIVNLGRWMTGFA-HNNXBMFYSA-N 312.627 5.278 0 40 DKAB Clc1cccc(-c2ccc(CNC3CCCCCCC3)o2)c1 7524874 XXJPOYQFOFYRFA-UHFFFAOYSA-N 317.860 5.803 0 40 DKAB O=C(c1ccc(Oc2ccccc2)cc1)C(Cl)(Cl)Cl 34214015 IPWAPTADGLEZSZ-UHFFFAOYSA-N 315.583 5.032 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)c(Cl)c1 568617 PTVLNWJOBRNZOM-GFCCVEGCSA-N 301.817 5.414 0 40 DKAB CCCCCN(/C=C/c1cc(Cl)ccc1OC)CCCCC 1653189 DZWPNAUIQMNDCZ-NTCAYCPXSA-N 323.908 6.002 0 40 DKAB CC(C)(C)c1cc(C(=O)NC2CCCCC2)cc(C(C)(C)C)c1 2183352 AIANJYLXWANONR-UHFFFAOYSA-N 315.501 5.344 0 40 DKAB COc1ccc([C@H](c2ccc(C)cc2)c2ccc(C)o2)cc1OC 4826746 PWYVIKCJAPRQMG-NRFANRHFSA-N 322.404 5.094 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1 5585055 QQSHPBHHTNXCKQ-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB C[C@@H]1CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccccc21 16608518 FQBVSTLXDWTREA-CYBMUJFWSA-N 313.828 5.273 0 40 DKAB Nc1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1 70462182 SHNINPGNFPFOJQ-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB Cc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1C 225344093 OCNCBDVEUYAUBH-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CC(C)(C)c1csc(=Nc2ccccc2Cl)n1C(C)(C)C 575628219 HBHDERZORCEPCZ-UHFFFAOYSA-N 322.905 5.488 0 40 DKAB CCOc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 383710 XZFHZIARBCVYEA-UHFFFAOYSA-N 317.388 5.005 0 40 DKAB Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1 3342163 ITHRRDXWVBCXMP-LLVKDONJSA-N 323.465 5.177 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 5466831 HSIVALVHGBITTM-GFCCVEGCSA-N 320.433 5.104 0 40 DKAB CCCN(c1ccccc1)c1cc(Br)ccc1F 95915621 BTVMXGGNOVULBI-UHFFFAOYSA-N 308.194 5.136 0 40 DKAB c1ccc(C(Sc2nc3ccccc3o2)c2ccccc2)cc1 36150 OKSLGVRMBYVXQK-UHFFFAOYSA-N 317.413 5.710 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(N(CC)CC)cc2)cc1 60749 PDIGPZTXGSGNTB-MRXNPFEDSA-N 324.468 5.299 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc(Cl)cc1 1948230 WZHKOMKARCSREG-FMIVXFBMSA-N 313.828 5.424 0 40 DKAB Cc1cc(Cl)cc(C)c1Oc1c(F)c(F)nc(F)c1Cl 2323136 SWKYQDAGLUGZST-UHFFFAOYSA-N 322.113 5.215 0 40 DKAB CCc1ccccc1NC(=O)c1cccc2c(Cl)cccc12 14258124 PXCKQIPDOCNELC-UHFFFAOYSA-N 309.796 5.308 0 40 DKAB Cc1ccc(-c2ccsc2C(=O)N[C@H](C)c2ccccc2)cc1 23330751 BSSXRVOXPGQTKO-OAHLLOKOSA-N 321.445 5.215 0 40 DKAB c1ccc(-c2cc3oc4ccccc4c3c(-c3ccccn3)n2)cc1 26897344 JHGBGDNWVHSDJD-UHFFFAOYSA-N 322.367 5.710 0 40 DKAB Cc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2ccccc12 27992989 SLYIVMWOVCNPDD-UHFFFAOYSA-N 319.282 5.012 0 40 DKAB Cc1c(F)cccc1NC(=O)Nc1cccc(Cl)c1Cl 51354530 OUMYNIFPFVJNJV-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB Cc1cc2nc(-c3ccc(Br)c(C)c3)oc2cc1C 216733420 PUEHQQTWODPMGZ-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB CCc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1 225345520 KKPAEAUDBURRPY-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB O=C(NC1CCCCCCC1)c1sc2ccccc2c1Cl 3154093 ABWUOKQNTANVSF-UHFFFAOYSA-N 321.873 5.397 0 40 DKAB CCCCCCSCCCCCCSCCCCCC 5418270 CEWKFADHQHZIOY-UHFFFAOYSA-N 318.636 7.174 0 40 DKAB CCc1cccc(C)c1NCCOc1ccc(Cl)cc1C 19738065 WRNVVPKOJHANRV-UHFFFAOYSA-N 303.833 5.010 0 40 DKAB O=C(Sc1nc2ccccc2s1)c1ccc2ccccc2c1 33626530 VSVOTMOOGLWIBU-UHFFFAOYSA-N 321.426 5.382 0 40 DKAB CCCCCc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 43210220 NNTZRIJBIFTRHH-UHFFFAOYSA-N 321.247 5.957 0 40 DKAB CC1(C)[C@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1CC[C@@H]12 45027787 KTKUFFZEUQWLQL-JYAXBFRTSA-N 302.421 5.309 0 40 DKAB Clc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 67321753 WHEKBVZBYVPMPK-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB Clc1ccc([C@@H](N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100387976 NILHOUWPRPKWPB-JRJVTICQSA-N 311.856 5.208 0 40 DKAB Fc1ccccc1[C@H]1CC(c2ccco2)=Nc2ccccc2S1 1448942 NNGUFOMHTYTWMN-LJQANCHMSA-N 323.392 5.777 0 40 DKAB CCCC[C@H](CC)CC[C@H](CC(C)C)OC(=O)c1ccccc1 1562403 KXPJSCYFAWWFCT-AZUAARDMSA-N 318.501 6.255 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1 2069562 BATCQGDFGHLNHF-MRXNPFEDSA-N 323.436 5.073 0 40 DKAB Cc1c(Cl)cccc1NC(=O)CCCCc1cccs1 2729923 RVJMFOAUSWXLKF-UHFFFAOYSA-N 307.846 5.061 0 40 DKAB Cc1ccc(Cl)c(NC(=O)Nc2ccccc2F)c1Cl 6922734 IPHGRVXOIDQIMO-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCOc1ccc2ccccc2c1CN[C@H](C)c1ccccc1 8325150 BBNWWOQBULVFQS-MRXNPFEDSA-N 305.421 5.089 0 40 DKAB CCCOc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 14036521 HINQOWQOBWVYSB-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)cc1 80344274 FZHYDMRZQSDFCH-CVEARBPZSA-N 320.219 5.044 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 5674144 IODPFDQBEAFXBE-LBPRGKRZSA-N 301.817 5.414 0 40 DKAB Cc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)oc12 41306685 VOPYQANIAIMJBL-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB CC(C)N1CCCC[C@H]1c1cccnc1Sc1ccccc1 72217682 OTMFRQKNLNEGHD-SFHVURJKSA-N 312.482 5.168 0 40 DKAB Cc1cc(C)cc([C@@H](C)N[C@H](c2ccccc2)c2ccncc2)c1 95967464 ZYDGHMUHTKUTIW-XMSQKQJNSA-N 316.448 5.139 0 40 DKAB Cc1cc(C)cc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c1 107921101 CAABFDGSRHIKCC-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB CCc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 224970064 NADVOGZJYZXUQP-UHFFFAOYSA-N 315.416 5.097 0 40 DKAB Clc1ccc(-n2cccc2-c2nc3ccccc3s2)cc1 409195166 UFALBIWWPBCWLA-UHFFFAOYSA-N 310.809 5.407 0 40 DKAB Cc1ccnc(Nc2nc(-c3ccc(C(C)C)cc3)cs2)c1 202146 MUDGQUZTSYZBLK-UHFFFAOYSA-N 309.438 5.381 0 40 DKAB Brc1ccc(NC2=Nc3cccc4cccc2c34)cc1 1240294 BBSZVPBYOOLJCU-UHFFFAOYSA-N 323.193 5.106 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1cccc(Cl)c1Cl 2517251 REQDUDWWWZEKSN-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1c(Cl)ccc2c(Cl)c(-c3ccccc3)c(Cl)nc12 2570403 PWRCVVCXUMOSPJ-UHFFFAOYSA-N 322.622 6.170 0 40 DKAB Cc1ccc(CNc2ccc(N3CCCCC3)c(Cl)c2)s1 4113023 ZVGWBKZFJYPWFJ-UHFFFAOYSA-N 320.889 5.312 0 40 DKAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(-c3ccccc3)c2C1 6950488 JMILHNKZTQGYEH-QGZVFWFLSA-N 315.460 6.053 0 40 DKAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c1 13632493 DBHSDNZDDSADCR-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB Cc1ccc([C@H](C)NC(=S)Nc2ccccc2Cl)c(C)c1 13931347 PZIUMLGFGAGCCC-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB C[C@H](Oc1ccccc1Cl)c1nc2cc(Cl)ccc2[nH]1 33327207 DJLWLWQNDXANOI-VIFPVBQESA-N 307.180 5.010 0 40 DKAB Fc1cccc(-c2nc3cccc(Cc4ccccc4)c3o2)c1 57352426 LWDQJIPZLYJHNE-UHFFFAOYSA-N 303.336 5.225 0 40 DKAB Cc1ccccc1[C@H](CC(=O)c1ccccc1)c1ccccc1 2048674 UDFKYXZUVXQSNP-OAQYLSRUSA-N 300.401 5.400 0 40 DKAB CC(C)(C)CC(C)(C)NCc1ccc(-c2ccc(Cl)cc2)o1 6857406 ITEGWKWKQNLFCS-UHFFFAOYSA-N 319.876 5.904 0 40 DKAB c1cc2c(s1)[C@@H]1CCCC[C@@H]1OC21C2CC3CC(C2)CC1C3 12360687 HPOOYLHDSCGGJS-XAGHPRNGSA-N 314.494 5.456 0 40 DKAB CCOc1c(Br)cc(C(C)(C)C)cc1C(C)(C)C 95915467 BRVFLNIALYSCLN-UHFFFAOYSA-N 313.279 5.443 0 40 DKAB C[C@@H]1Cc2ccccc2N1c1ccc(Br)cc1Cl 95915856 IITILHZUWQQUOJ-SNVBAGLBSA-N 322.633 5.185 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2ccc(Cl)cc2)C1 96775072 FZDQTIXVWLXLMS-CYBMUJFWSA-N 322.795 5.518 0 40 DKAB COc1cc(C)c(C(=O)Nc2ccccc2Cl)cc1C(C)C 225655264 CBNWVWPTFZQRDU-UHFFFAOYSA-N 317.816 5.033 0 40 DKAB CC[C@H](C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1 320076707 VUIHJCKTHRLZMX-ZDUSSCGKSA-N 310.290 5.221 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(OC(F)(F)F)c(F)c1 575360974 WZJMUHZESGKRJV-SNVBAGLBSA-N 306.299 5.123 0 40 DKAB CC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccccc2)C1 1693877 AQRCGRWLZDMDSZ-WOJBJXKFSA-N 318.416 5.115 0 40 DKAB CCCCC/C=C/C/C=C/CCCCCCCCOC(C)=O 33832295 KFXARGMQYWECBV-ZDVGBALWSA-N 308.506 6.363 0 40 DKAB biogenic,in-vitro O[C@H](c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 38882048 ARBHZWPCQBMLCW-HSZRJFAPSA-N 310.396 5.589 0 40 DKAB Cc1cc(C)c2nc(Nc3cccc(Cl)c3C)cc(C)c2c1 41127823 MOBXUYLNUISFEK-UHFFFAOYSA-N 310.828 5.865 0 40 DKAB Cc1ccc(-c2cnc(SCC(C)C)n2-c2ccccc2)cc1 44085314 YZQMJKMVMZBPCD-UHFFFAOYSA-N 322.477 5.596 0 40 DKAB CSc1ccc(Cc2nc3cc(C(C)(C)C)ccc3o2)cc1 199797934 RRCLFVITYPKHDI-UHFFFAOYSA-N 311.450 5.438 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)c(C)c1 225366544 IGKUCNORPDPFDO-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1cccc2nc(-c3cccs3)c(NC3CCCCC3)n12 319873 VBBNLWGOUXINAM-UHFFFAOYSA-N 311.454 5.116 0 40 DKAB CCCCCCC(=O)Nc1nc2ccc(CCCC)cc2s1 3289728 MVJUOFAREBDLFX-UHFFFAOYSA-N 318.486 5.548 0 40 DKAB Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3ccccc32)cc1 4127683 BFGKTKYZVQPGOB-UNMCSNQZSA-N 300.401 5.651 0 40 DKAB CC(=O)Nc1ccc(-c2nc(-c3ccccc3C)sc2C)cc1 8225697 DUJDXJHUZMFDKU-UHFFFAOYSA-N 322.433 5.052 0 40 DKAB Cc1cc2oc(=S)cc(C)c2c2occ(-c3ccccc3)c12 13692869 WSTIXWWDZVKMMI-UHFFFAOYSA-N 306.386 6.192 0 40 DKAB CC(=O)Sc1[s+]sc2c1-c1ccccc1NC2(C)C 17836690 ICBYDMUMJIVMDZ-UHFFFAOYSA-N 308.473 5.057 0 40 DKAB CCCCC/C=C/C/C=C/C=C/[C@H](O)C/C=C/CCCC(=O)O 33838801 NLUNAYAEIJYXRB-UFVZWBCUSA-N 320.473 5.188 0 40 DKAB in-vitro Cc1cc([C@H](C)N[C@@H]2CCCC[C@@H]2C(F)(F)F)c(C)s1 37099544 AKEYLSILDWQOSZ-LEWSCRJBSA-N 305.409 5.137 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(-c2ccccc2)cc1 59240011 VZFMWNSRNWPPHE-UHFFFAOYSA-N 309.453 5.298 0 40 DKAB Cc1cccc(NCc2ccc(OCc3ccccc3)cc2)c1C 309732197 QDXMWIMSDYSSJN-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB C[C@@H]1CCCN(C2=Nc3c(Cl)cc(Cl)c4cccc2c34)C1 3244406 YYZSFDWQQFZPPQ-SNVBAGLBSA-N 319.235 5.270 0 40 DKAB CCCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 7264156 HPKQDRVQWGDEGM-UHFFFAOYSA-N 311.425 5.160 0 40 DKAB Cc1ccc(CCC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 13676027 PVHWRCIBIFRRMF-KRWDZBQOSA-N 323.480 5.103 0 40 DKAB Fc1ccc2nc(-c3ccc4c5c(cccc35)CC4)sc2c1 226296111 BQPJHLAGMMZFGB-UHFFFAOYSA-N 305.377 5.354 0 40 DKAB C(=C1\CCc2cnn(-c3ccc4ccccc4c3)c21)\c1ccccc1 4931791 DZYTZIRHMVDTLL-XSFVSMFZSA-N 322.411 5.512 0 40 DKAB c1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)o2)cc1 7524183 IXNBLOIKWCYWNF-UHFFFAOYSA-N 307.437 5.005 0 40 DKAB CC(C)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21 11638419 FQRMOIPSNLPEHH-UHFFFAOYSA-N 303.814 5.125 0 40 DKAB Cc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1Br 95917068 DRJVRSLRYQVXAT-UHFFFAOYSA-N 317.226 5.112 0 40 DKAB Cc1ccc(NCc2ccc(OCc3ccccc3)cc2)c(C)c1 382226406 KZDNNFHJCPKIAS-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB c1cc(C2CCCC2)ccc1CNCC1C2CC3CC(C2)CC1C3 1565516736 XPMVPEMVDBTHDU-UHFFFAOYSA-N 323.524 5.506 0 40 DKAB Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 1006346 NKKOMHBOFSNVKW-UHFFFAOYSA-N 315.416 5.156 0 40 DKAB C=CC(=O)N1c2ccccc2[C@](C)(c2ccc(C)cc2)CC1(C)C 2255769 CNIJIQYQIVYVMM-QFIPXVFZSA-N 319.448 5.002 0 40 DKAB Cc1cc(C)cc(C(=O)N(c2ccccc2)c2nc(C)cs2)c1 3554678 DLFUHPVRSOBAGX-UHFFFAOYSA-N 322.433 5.047 0 40 DKAB Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)o1 4143081 MYKRSBIKDJVJIH-IBGZPJMESA-N 320.367 5.083 0 40 DKAB CC1(C)CCc2cc3c(-c4ccccc4)cc(=S)oc3cc2O1 11865527 IWFIUGRDDILYLB-UHFFFAOYSA-N 322.429 5.933 0 40 DKAB CCCCCc1cc(C)c(CCCCCCCCC(=O)O)o1 14592862 TUQVXFOSXOCQCM-UHFFFAOYSA-N 308.462 5.679 0 40 DKAB endogenous,in-man Clc1ccc(N2N=C(c3ccccc3)[C@H]3CCCC[C@H]32)cc1 4146963 ALUWDEKZYMRAJD-ZWKOTPCHSA-N 310.828 5.123 0 40 DKAB Cc1cccc(CSc2nc(C)nc3c2oc2ccccc23)c1 5181878 KNYCFCJBUMWOIH-UHFFFAOYSA-N 320.417 5.285 0 40 DKAB CC(C)c1ccccc1NC(=O)/C=C/c1c(F)cccc1Cl 5384801 KIJPJUYONGPUFA-ZHACJKMWSA-N 317.791 5.254 0 40 DKAB Cc1ccc(NC(=O)Oc2c(C)cc(Cl)cc2C)cc1Cl 6585879 KKSFWGVAAGDYHO-UHFFFAOYSA-N 324.207 5.530 0 40 DKAB C[C@@H]1SC2(CCC(C(C)(C)C)CC2)N(c2ccccc2)C1=O 9514029 AROWFSNAPRKGIW-XVTSOASTSA-N 317.498 5.088 0 40 DKAB O=[N+]([O-])/C=C\c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 12367995 HFTNZWSUCMVIGY-QXMHVHEDSA-N 314.344 5.236 0 40 DKAB Clc1ccc2oc(-c3ccccc3)c/c(=N\C3CCCC3)c2c1 12374216 RBJBVTWUQCTGFN-RELWKKBWSA-N 323.823 5.597 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1C 13930824 SMTCVFNUZMBKHW-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB Cc1cccc2cc(C(=O)Nc3cc(Cl)ccc3Cl)oc12 41306689 DFXZBWMUNDUYMA-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB Cc1ccc(COc2ccc(CNc3ccc(C)cc3)cc2)cc1 106974833 ONJOWKBHYDGUIZ-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB C[C@@H](CC(=O)c1cc(Br)ccc1F)CC(C)(C)C 168431626 YKXJSQYBGYITFZ-JTQLQIEISA-N 315.226 5.233 0 40 DKAB O=C(O)CCCCCCCCc1ccc(Cl)c(Cl)c1 604220539 DJFDFZSKSWHCLF-UHFFFAOYSA-N 303.229 5.351 0 40 DKAB Cc1ccn2c(NC3CCCCC3)c(-c3ccc(F)cc3)nc2c1 319923 DQBQWVAIULOYFC-UHFFFAOYSA-N 323.415 5.193 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)CCSc1ccccc1 562975 URDMJAHBUDUCNB-UHFFFAOYSA-N 313.466 5.239 0 40 DKAB Brc1ccsc1-c1csc(-c2ccccc2)n1 1403088 UDQZFLFOAWTOAC-UHFFFAOYSA-N 322.252 5.301 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCc2ccc(F)cc2)cc1 1572580 HGUUEXKLZJRTQI-UHFFFAOYSA-N 314.444 6.119 0 40 DKAB O=C(c1ccccc1)N(c1ccccc1)c1ccc2ccccc2c1 1600806 WCERTCNCYJWMSK-UHFFFAOYSA-N 323.395 5.818 0 40 DKAB CN(Cc1ccccc1)[C@H](OCc1ccccc1)c1ccccc1 2048297 YKXPSCPGBYESAP-JOCHJYFZSA-N 317.432 5.034 0 40 DKAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1 2061801 OTGLWEZBFFJBJV-UHFFFAOYSA-N 310.437 5.635 0 40 DKAB S=C(NC1CCCCC1)N(C1CCCCC1)C1CCCCC1 8958837 MZRATIPJHWLMQH-UHFFFAOYSA-N 322.562 5.161 0 40 DKAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1 10362874 KRFISCIAMBVEPQ-UHFFFAOYSA-N 315.844 5.209 0 40 DKAB Fc1ccc(-c2cc3ncnc(Nc4ccccc4)c3s2)cc1 14075435 KFKMEUQBYOXRKD-UHFFFAOYSA-N 321.380 5.241 0 40 DKAB CCN(c1ccccc1C)c1cc(Br)ccc1F 95915638 MEOHQTIJNMGGDM-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 2589672 CYPZDIOLCNOTJC-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Clc1ccc(C2=NO[C@H]3CCCCCCCCCC[C@H]23)cc1 3849377 YINZGKCVJZDZIM-ROUUACIJSA-N 319.876 5.974 0 40 DKAB biogenic CC(C)(C)c1ccc(OCC[C@H]2CCCNC2)c(C(C)(C)C)c1 42770474 XQLLGSRITOIDCR-MRXNPFEDSA-N 317.517 5.050 0 40 DKAB Cc1ccc2nc(Sc3ccc(Cl)cc3)c(C=O)cc2c1 89261591 ABHDIAKPVGINRP-UHFFFAOYSA-N 313.809 5.160 0 40 DKAB Cc1ccc(C)c(-c2nc(Nc3ccccc3F)sc2C)c1 409039784 DMWFNNYRTIJZTN-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB Cc1cc(C)c2oc(-c3c(Cl)cc(Cl)c(N)c3C)nc2c1 569845 ZMFSOCFRJLPRRN-UHFFFAOYSA-N 321.207 5.309 0 40 DKAB Clc1ccc(/C=C/c2ccc(Cl)cc2Cl)c(Cl)c1 1669525 VUHIYMLPHNVANS-OWOJBTEDSA-N 318.030 6.471 0 40 DKAB Clc1ccc(CSc2cnnc3ccccc23)cc1Cl 1691138 WIMXWOZSJQVNOZ-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB Sc1ccc2ccccc2c1-c1c(S)ccc2ccccc12 2572580 PQTIXYILPGIIHM-UHFFFAOYSA-N 318.466 6.237 0 40 DKAB Fc1ccc(SCCOc2ccc(Cl)cc2Cl)cc1 3470168 ATNSEIFICNYYOB-UHFFFAOYSA-N 317.212 5.304 0 40 DKAB Cc1ccc(N[C@H]2C=C(c3ccccc3)Oc3ccccc32)cc1 5495428 HAWYNJQNOSLBTD-FQEVSTJZSA-N 313.400 5.582 0 40 DKAB Cc1ccccc1NC(=O)c1ccccc1CCc1ccccc1 5549210 XGGMTQYLANEPLW-UHFFFAOYSA-N 315.416 5.033 0 40 DKAB C/C1=C/CC/C(C)=C/C[C@@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC1 15154127 SSBZLMMXFQMHDP-WJKROTEPSA-N 306.490 5.168 0 40 DKAB biogenic,in-vitro CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(CC)cc3)cc2)CC1 100003556 VNKUVFOAQZJVHQ-GRGXKFILSA-N 320.520 7.380 0 40 DKAB Cc1cc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)cc1C 225639630 IMDRNRVBQTVWCW-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(c1ccccc1)c1ccccc1 245239590 KRVVIJQGWHRMOM-JXHRLWIKSA-N 318.460 5.460 0 40 DKAB CC[C@@H](C(=O)c1cc(F)cc(C(F)(F)F)c1)c1ccccc1 575361056 PRLHJADIYSYOJF-OAHLLOKOSA-N 310.290 5.221 0 40 DKAB Cc1ccc(NCn2c(=S)oc3ccc(Cl)cc32)c(C)c1 342898 JTMQZJXPBQFBGV-UHFFFAOYSA-N 318.829 5.304 0 40 DKAB Cc1ccc(CCC(=O)c2cccc(Cl)c2Cl)c(C)c1 2517510 DGADCPHXHHYYRJ-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB c1ccc(Oc2cccc(-c3nc4ccccc4s3)c2)cc1 3225003 DBJKJVDNRKJPGR-UHFFFAOYSA-N 303.386 5.756 0 40 DKAB Clc1cccc(Cl)c1[C@@H]1SCc2nc3ccccc3n21 5545872 NHXWVKNHPDSLDA-HNNXBMFYSA-N 321.232 5.137 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2ccccc2c1 13405881 SAWBTXMXQDTWAR-YSGRDPCXSA-N 310.437 5.457 0 40 DKAB biogenic Cc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13816205 VUJDFBLOCZKLLN-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB CCCCCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1 575357591 RTDXXUIZAVIEDL-UHFFFAOYSA-N 307.648 5.362 0 40 DKAB CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 1697090 RSWGJHLUYNHPMX-HNBVOPMISA-N 302.458 5.206 0 40 DKAB in-vitro CCc1ccc2c(c1)CCCN2Cc1c(Cl)cccc1Cl 3671988 OCGCMDPWHKVWNS-UHFFFAOYSA-N 320.263 5.509 0 40 DKAB CSc1ccccc1NC(=O)c1ccccc1SC(C)C 8040582 DVJIHBMXXSLNLX-UHFFFAOYSA-N 317.479 5.161 0 40 DKAB CCc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1 18918976 CXUQEZGKNNDZHG-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB CCCCC[C@@H]1O[C@@H]1C/C=C/C/C=C/C/C=C/CCCC(=O)O 28895840 JBSCUHKPLGKXKH-JFWCGFLMSA-N 320.473 5.428 0 40 DKAB Cc1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 41005176 NHTVYCXFALBJID-UHFFFAOYSA-N 314.388 5.117 0 40 DKAB Clc1ccc(Cl)c(-c2nc3c(ccc4ccccc43)o2)c1 216761920 JCTKSSRRCPAKQE-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB CCC1CCC([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 263584544 WDECTZREPSJUQW-GWEOLNPGSA-N 306.440 6.455 0 40 DKAB O=C(c1ccc(F)cc1)N1c2ccccc2Sc2ccccc21 199020 DBLMRWHPCPVFBQ-UHFFFAOYSA-N 321.376 5.269 0 40 DKAB C(=C/[C@H]1Nc2ccccc2-c2nc3ccccc3n21)\c1ccccc1 533612 DKTLQEJOEBUBMU-JLVIMGNISA-N 323.399 5.341 0 40 DKAB Cc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 970131 NFKMLMAIWDHMJX-UHFFFAOYSA-N 310.400 5.515 0 40 DKAB CCCCCCOc1ccc(C(=O)CCCCCC)c(O)c1 5417942 RCMOGLVEGJIARD-UHFFFAOYSA-N 306.446 5.504 0 40 DKAB Cc1cc(C)cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 6610159 CKYZFONIBMZTKL-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB FC(F)Sc1nc2ccccc2n1Cc1ccc(Cl)cc1 6657508 LEVAOQPAOFYODX-UHFFFAOYSA-N 324.783 5.053 0 40 DKAB CC(C)=CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 12893907 JPMVEJIVSGZHMW-UHFFFAOYSA-N 301.773 5.037 0 40 DKAB CC[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(C)cc1 13931668 MEEVEURDUOBXST-MRXNPFEDSA-N 318.873 5.086 0 40 DKAB CSc1cccc(NC(=S)Nc2c(C)cc(C)cc2C)c1 71761263 UDGQKFKAJUKLJE-UHFFFAOYSA-N 316.495 5.143 0 40 DKAB CCCCN1CCCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212981 CVMJQLRRXRRWCJ-IBGZPJMESA-N 317.521 5.032 0 40 DKAB Fc1cc(SCc2ccc(Cl)cc2F)ccc1Cl 95733452 LOELETXMDVCRKG-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CCCCCCSC1=NC2(CCCCC2)[C@@H]2CCCC[C@H]2O1 12321503 XGFWQBFEUAVYLG-IAGOWNOFSA-N 323.546 5.948 0 40 DKAB CCC/C=C\C/C=C\CCCC/C=C\Cc1cc(O)cc(O)c1 31169488 WTRUEODXMXQBEZ-RBIKCNJLSA-N 314.469 6.060 0 40 DKAB biogenic,in-vitro CC(C)c1ccc(CN[C@H](c2ccccc2)c2cccnc2)cc1 97001083 UENOXPXWMFVIDT-JOCHJYFZSA-N 316.448 5.084 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@H](c3ccccc3)C2=C(O)C1 100711761 NGIFDFKPMNDOFV-HXUWFJFHSA-N 318.420 5.558 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CCC=CCCC=CCC[C@H]23)c(C)c1 1559660654 VNWXMAQEDSQWPX-CHEUHSMRSA-N 323.480 5.571 0 40 DKAB CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1 1392715 PLOLPCILJMUBOB-UHFFFAOYSA-N 318.854 5.156 0 40 DKAB CCCC1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1 3208320 IKODGORUTZMKPL-UHFFFAOYSA-N 302.477 6.706 0 40 DKAB CCC[C@H](C(=O)Nc1nc2c(C)cccc2s1)c1ccccc1 3363842 FNKBSPXIRJHSIT-HNNXBMFYSA-N 324.449 5.127 0 40 DKAB CC[C@H](C(=O)N[C@@H](C)c1ccc2ccccc2c1)c1ccccc1 12611826 KKJPXCBARGIPAT-KKSFZXQISA-N 317.432 5.211 0 40 DKAB Cc1ccccc1C1CCN(C(=O)Nc2c(C)cccc2C)CC1 106938592 YXKVTDINAYOYNE-UHFFFAOYSA-N 322.452 5.023 0 40 DKAB CCCCn1c(C)c(C=O)c2cc(OCc3ccccc3)ccc21 217774135 OLHRIERQHIHFHS-UHFFFAOYSA-N 321.420 5.141 0 40 DKAB Cc1cc(C)c(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1C 225645064 LVPOLYJUFAEVDG-QGZVFWFLSA-N 323.480 5.400 0 40 DKAB CCNc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 226283032 OQZNBWFHCGCNHM-UHFFFAOYSA-N 307.180 5.233 0 40 DKAB CC(C)(C)OC(=O)Nc1ccc(-c2cccc(C(F)F)n2)cc1 575629317 PVWLZZAEEWWQFP-UHFFFAOYSA-N 320.339 5.033 0 40 DKAB Cc1cc(Oc2ccc(F)cc2F)nc2ccc(Cl)cc12 1389607 DDTWATUCGZZEKO-UHFFFAOYSA-N 305.711 5.267 0 40 DKAB CCSc1ccccc1C(=O)Nc1cccc(Cl)c1C 7069022 GCXKDXOQLIQCNY-UHFFFAOYSA-N 305.830 5.013 0 40 DKAB C(/C=C\c1ccc2ccccc2n1)=C/C=C/C=C/c1ccccc1 8614371 VEOJJIMOCNUSEZ-HBYSAFGRSA-N 309.412 6.074 0 40 DKAB COc1ccc(-c2c/c(=N/c3ccc(C)cc3)ss2)cc1 17172941 AHYUQBOVCJIBKZ-ZCXUNETKSA-N 313.447 5.026 0 40 DKAB CCCNCc1c(C)n(C(C)C)c2ccc(O[C@H](C)CC)cc12 223767845 DPOCESUYPQGGMK-OAHLLOKOSA-N 316.489 5.208 0 40 DKAB CC[C@@H](NCc1cccc2[nH]ccc12)c1ccc(Cl)s1 523703131 BQGYFYXWWGGFMI-CYBMUJFWSA-N 304.846 5.124 0 40 DKAB Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1 77002 MGYMDXAUKBVLMO-UHFFFAOYSA-N 316.326 5.614 0 40 DKAB CN(C)c1ccc(-n2c(-c3ccccc3)csc2=S)cc1 1455199 MONJCCYJHKMBOT-UHFFFAOYSA-N 312.463 5.001 0 40 DKAB CC(C)[C@@H]1CC[C@](C)(C(=O)Oc2ccccc2-c2ccccc2)C1 1596197 KFZCMJSZXQYMFT-GCJKJVERSA-N 322.448 5.721 0 40 DKAB Cc1c(-c2ccc(O)cc2)nc2ccccc2c1-c1ccccc1 3421590 JGVZMNPIFSQABD-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB c1nc(Oc2ccc3oc4c(c3c2)CCCC4)c2sccc2n1 12759418 QQEOSKIDDDQXOK-UHFFFAOYSA-N 322.389 5.109 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2ccccc2C(F)(F)F)c1 13788784 BQWLWEQLZWIMDJ-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CC(=O)c1ccc(-c2ccccc2-c2ccc(C(C)=O)cc2)cc1 196541336 RTRNMGWRIXQOLH-UHFFFAOYSA-N 314.384 5.426 0 40 DKAB CCCCC[C@@H]1C[C@@H](C)[C@H](CCCC/C=C/C=C(\C)C(=O)O)O1 2061000143 RCBUBXSTGOKHGL-GJPMZMOVSA-N 322.489 5.508 0 40 DKAB Cc1ccc(N[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 2041874 OKDKHOBYMXHNMN-HXUWFJFHSA-N 301.389 5.031 0 40 DKAB CCc1cccc(C)c1NC(=O)Cc1c(Cl)cccc1Cl 3548646 YBPRTTWHQZIBKD-UHFFFAOYSA-N 322.235 5.045 0 40 DKAB O=C1Sc2sc(=S)sc2S[C@@H]1c1ccccc1 5883201 UFYSADLNODHZMC-SSDOTTSWSA-N 314.503 5.005 0 40 DKAB Cc1ccsc1C(=O)Nc1ccc(Oc2ccccc2)cc1 9484361 LJBJVTCRGIVNQJ-UHFFFAOYSA-N 309.390 5.101 0 40 DKAB C[C@H]1CC(C)(C)N(C(=O)c2ccc(Cl)cc2)c2ccccc21 16608520 FQBVSTLXDWTREA-ZDUSSCGKSA-N 313.828 5.273 0 40 DKAB Clc1ccc(CSc2snnc2-c2ccccc2)cc1 3111153 FIQDMQBYZMJYRT-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CCCCc1ccc(NC(=O)c2csc3c2CCCC3)cc1 5610837 ONUIEVFHHYEEGM-UHFFFAOYSA-N 313.466 5.222 0 40 DKAB O=C(CCSCc1ccccc1)Nc1ccc2ccccc2c1 7685552 ULSXQRQHGDUYBS-UHFFFAOYSA-N 321.445 5.102 0 40 DKAB CC(C)(C)c1ccc2c(Cl)c(C(=O)N3CCCC3)sc2c1 26965857 ATNVRRRZGHUBBS-UHFFFAOYSA-N 321.873 5.088 0 40 DKAB Cc1ccc2cccc(OCc3c(Cl)cccc3Cl)c2n1 40311812 LFMSWYLPAZIQRS-UHFFFAOYSA-N 318.203 5.429 0 40 DKAB c1ccc(N(CCCCN2CCCCC2)c2ccccc2)cc1 67319133 AHBLNUKELYCZEH-UHFFFAOYSA-N 308.469 5.091 0 40 DKAB CC1(C)C[C@H]2C[C@@](C)(CN2C2=Nc3cccc4cccc2c34)C1 102142590 LAUPJKRVXJMRCA-YCRPNKLZSA-N 304.437 5.132 0 40 DKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 112515 DMIUYJZQJZEJLF-AWEZNQCLSA-N 315.844 5.281 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2ccccc2F)cc1 479330 MJPNXIAARKBODC-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCC(=O)Nc1ccc(-c2nc3cc([C@H](C)CC)ccc3o2)cc1 514848 CQGCRXDXKSSZCY-CYBMUJFWSA-N 322.408 5.357 0 40 DKAB CCC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 1691516 CTFZTEDAUHSZSC-FAWMDMTCSA-N 316.529 5.726 0 40 DKAB biogenic O=C(CCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 2517296 OPFPOMNAPGTRMD-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CCCC1CCC(c2ccc(-c3ccc(CC)cn3)cc2)CC1 3107603 IBLWVRBQXKEKIE-UHFFFAOYSA-N 307.481 6.385 0 40 DKAB CC[n+]1c(C)sc2c3cccc4c3c(cc21)-c1ccccc1-4 3151471 GBXHXDKGWXFYOL-UHFFFAOYSA-N 302.422 5.318 0 40 DKAB Nc1cc2c(cc1/C=C/c1ccccc1)C[C@@H](c1ccccc1)N2 3844627 OITGCMABNQUAFL-VIOKTNGOSA-N 312.416 5.149 0 40 DKAB CC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)c2ccccc21 5064126 IQCDOPCIKGLITP-NRFANRHFSA-N 310.396 5.332 0 40 DKAB CC(C)CN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217605 MAUGNRJVOFKXEU-SFHVURJKSA-N 312.482 5.026 0 40 DKAB Clc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1 73638700 WWYTXWDARQVKPU-UHFFFAOYSA-N 312.583 5.379 0 40 DKAB CC(C)(C)c1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1 197339766 YYOJWZSGHCZISB-QFIPXVFZSA-N 316.444 5.733 0 40 DKAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 223393660 VFRANSOGNZVMSE-KRWDZBQOSA-N 323.480 5.400 0 40 DKAB O=C(c1cccc(F)c1)N1c2ccccc2Sc2ccccc21 27614 QZTURDXSBIZKPE-UHFFFAOYSA-N 321.376 5.269 0 40 DKAB biogenic Cc1ccc2nc(-c3ccsc3)c(Nc3ccccc3C)n2c1 427510 BRJUFRNUDMPCHO-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB CCCCCN(CCCCC)CCC(=O)c1ccc(Cl)cc1 1671667 RLLSIRVOEASIMB-UHFFFAOYSA-N 323.908 5.595 0 40 DKAB CC[C@H]1C[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 3102265 PEDIXGNKLQQYHF-QWRGUYRKSA-N 314.256 5.394 0 40 DKAB Cc1cccc(NC(=O)CCc2cccc(Cl)c2Cl)c1C 31663282 ULXOCLNPANTATC-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC1 95731398 PMEKSRJQUHQGJS-UHFFFAOYSA-N 310.237 5.097 0 40 DKAB COc1cc(C(=O)C[C@@H](C)CC(C)(C)C)c(Cl)cc1Cl 575361406 AZIFLDHLLOFMPD-SNVBAGLBSA-N 317.256 5.647 0 40 DKAB Cc1ccc(Nc2c(-c3ccccc3)nc3ccc(C)cn23)cc1 427565 SXIDEZNAAYWXJO-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB CC(C)C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 2647508 OOZLQQVDMRIKMB-UHFFFAOYSA-N 322.433 5.072 0 40 DKAB S=C(Nc1ccccc1)Nc1ccccc1-c1ccccc1 5593749 BKQZCWYXFQSUQI-UHFFFAOYSA-N 304.418 5.163 0 40 DKAB COc1ccc2nc(/C=C/c3ccsc3)cc(Cl)c2c1 6047768 ZAXCUORWSTZRSX-NSCUHMNNSA-N 301.798 5.129 0 40 DKAB CCCCc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1 13840254 NZFLEKAQHOTAIF-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB c1ccc(-c2cc(NCc3cccs3)nc3ccccc23)cc1 25539578 BNYXBWHPJZFSJH-UHFFFAOYSA-N 316.429 5.575 0 40 DKAB CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 67321739 UTMQBCIIUUPEKJ-UHFFFAOYSA-N 314.841 5.770 0 40 DKAB CC(C)CN1CCCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214101 LAZIBIMOGATCHP-IBGZPJMESA-N 309.457 5.008 0 40 DKAB Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)nc2c(C)c1Cl 73642164 GGTZHAALVZQDJW-UHFFFAOYSA-N 313.828 6.063 0 40 DKAB Fc1cc(Cl)cc(SCc2ccc(F)cc2Cl)c1 95733382 CNHPKAJOHALJHR-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB Cc1c(Cl)cccc1C(=O)c1ccc(-c2ccccc2)cc1 95916371 SCQNQUDHNKJICK-UHFFFAOYSA-N 306.792 5.546 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccccc2C)cc1OC 409109256 ANWGNYHZAALPSE-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB O=C(CCc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 575357285 CECYLMXIAZNEQQ-UHFFFAOYSA-N 304.364 5.308 0 40 DKAB Cc1cc(Cl)nc(SCc2c(Cl)cccc2Cl)n1 303848 FJUUMFJKXFCDCX-UHFFFAOYSA-N 319.644 5.038 0 40 DKAB Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 613611 MLBSVOUQVBGEQL-UHFFFAOYSA-N 318.401 5.413 0 40 DKAB CCCC[C@H](CC)CC[C@@H](C)OC(=O)c1ccc(Cl)cc1 1586589 QCCQNTMNOKMXCE-CABCVRRESA-N 310.865 5.882 0 40 DKAB CSc1ccccc1C(=O)CCc1cc(F)cc(Cl)c1 2517744 FRVWAMNIAGOGRU-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC(=O)Nc1ccc(-c2nc(-c3ccc(C)cc3)sc2C)cc1 8225504 MVXATYFUHOUZNX-UHFFFAOYSA-N 322.433 5.052 0 40 DKAB c1csc(-c2c3c(nc4c2oc2ccccc24)CCCC3)c1 12652197 SWZVBCCBSYCMCD-UHFFFAOYSA-N 305.402 5.588 0 40 DKAB Cc1c(Cl)cccc1NC(=S)Nc1ccc(Cl)cc1 13786486 ABGGDHFADVTQSD-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB Cc1nc(C)c(-c2cc(-c3ccccc3)c3ccccc3n2)s1 16265864 BIWJLKWZKRROCW-UHFFFAOYSA-N 316.429 5.642 0 40 DKAB CC(C)COc1cccc(CNc2cccc(C(F)(F)F)c2)c1 19737624 SPELREZFZSLNPB-UHFFFAOYSA-N 323.358 5.352 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)Cc1ccc(-c2ccccc2)cc1 224980370 BHIVQLAZUALINE-UHFFFAOYSA-N 323.480 5.227 0 40 DKAB COc1ccc(-c2csc(=Nc3ccccc3)n2C(C)C)cc1 252669349 HGFOTGGLUOIAAI-UHFFFAOYSA-N 324.449 5.039 0 40 DKAB CC[C@@H](C(=O)c1cc(OC)c(Cl)cc1Cl)c1ccccc1 575361531 PJQMHZUXEDJGKI-GFCCVEGCSA-N 323.219 5.379 0 40 DKAB CC(C)(C)C(=O)C[C@H](Cc1nccc2ccccc12)c1ccco1 1562828 XWMKGRMEIDNBCD-INIZCTEOSA-N 321.420 5.159 0 40 DKAB c1csc(-c2nnc(SCc3cccc4ccccc34)o2)c1 2621210 RFZFTBXFJUFEIJ-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CCN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1C 2736565 MOMYVWKZYUPBMA-UHFFFAOYSA-N 315.416 5.329 0 40 DKAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2ccccc2c1 5521361 AMKTUNQUGUHTJE-KPKJPENVSA-N 307.780 5.145 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 16428474 RKBPEQSOVNNOBO-ZENOOKHLSA-N 307.821 5.247 0 40 DKAB CCC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575361168 SJTRBXVKZYGCQT-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 514557 PDOAERVPABCAEZ-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Cc1ccccc1-c1nnc(C2CCC(c3ccccc3)CC2)o1 3030674 MFZUQPBJZCCMJY-UHFFFAOYSA-N 318.420 5.486 0 40 DKAB CCCNCc1ccccc1OCc1ccc(Cl)cc1Cl 7262415 NFNCDHORRUDRJM-UHFFFAOYSA-N 324.251 5.072 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2ccc(Cl)cc2)C1 96775073 FZDQTIXVWLXLMS-ZDUSSCGKSA-N 322.795 5.518 0 40 DKAB CCCC[Sn](C)(CCCC)CCCC 195751549 WMSCYGTVHFMKNS-UHFFFAOYSA-N 305.094 5.465 0 40 DKAB CC1=CC(C)(C)Nc2cc(C(F)(F)F)c(Br)cc21 199798595 RYTDADGOPRIWFS-UHFFFAOYSA-N 320.152 5.075 0 40 DKAB CCNc1cc(C)c2oc(-c3ccc(C)c(Cl)c3)nc2c1 226283005 AMSFHIUHFDXMPH-UHFFFAOYSA-N 300.789 5.197 0 40 DKAB Clc1cccc(Nc2nc(-c3ccncc3)cs2)c1Cl 1421771 FRJMYQODLIGLTG-UHFFFAOYSA-N 322.220 5.256 0 40 DKAB CCCCc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 5671671 BDRCPSMZWCUQJC-NTEUORMPSA-N 313.828 5.335 0 40 DKAB Cc1cc(C)c2nc(Nc3nc4cc(C)c(C)cc4o3)sc2c1 57352883 VTBXJWYBKHMKGV-UHFFFAOYSA-N 323.421 5.415 0 40 DKAB Cc1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](C)CC(O)=C32)cc1 102602422 YYZCFGICSGHSLV-SPLOXXLWSA-N 318.420 5.476 0 40 DKAB CCCCCCc1ccc(C(=O)CCCCCC(=O)O)cc1 2579965 NHUDEAWYSONOST-UHFFFAOYSA-N 304.430 5.027 0 40 DKAB CC(C)c1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 7009374 XFVWGAYEJCDSAZ-HJMJHHSWSA-N 311.513 5.505 0 40 DKAB C[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1cccs1 12784334 HVGKEGSYUNYQQI-AWEZNQCLSA-N 323.417 5.031 0 40 DKAB CC(C)(C)[C@@H]1CCc2c(sc3nc(C4CC4)nc(Cl)c23)C1 13535035 AUSRDCTULOEREA-SNVBAGLBSA-N 320.889 5.373 0 40 DKAB C[C@H](NCc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576216 OEAQUNWUPZNQGO-LXGFQCHUSA-N 319.492 5.534 0 40 DKAB Clc1cc(Cl)c2ccccc2c1OCC[C@@H]1CCCCN1 42770313 WSRCWVIUOYMSLG-LBPRGKRZSA-N 324.251 5.058 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1C 409113236 HDRNUDOJHFICKQ-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCCC(CCC)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575360890 KQALZOOKANKCOI-UHFFFAOYSA-N 306.755 5.758 0 40 DKAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2ccc(Cl)cc12 57935 KWCWPGMCIHGIFV-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic CCC(CC)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1688090 UYYCVNJMGRTODI-UHFFFAOYSA-N 305.248 6.615 0 40 DKAB Fc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1 4740080 DCJNRUORUNFOKL-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB Cc1cccc(OCCn2c(CC(C)(C)C)nc3ccccc32)c1 5545663 MSTRQQVURMRMJE-UHFFFAOYSA-N 322.452 5.012 0 40 DKAB CC(C)c1ccc(C(=O)CCc2nc3ccccc3s2)cc1 6346441 PXLXBHGOSWBLFR-UHFFFAOYSA-N 309.434 5.235 0 40 DKAB Fc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 14193326 KLKZOLDTADUQSU-UHFFFAOYSA-N 305.396 5.028 0 40 DKAB CC(C)(C)c1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1 43505030 HQBOAQQPXGBJBI-UHFFFAOYSA-N 306.327 5.396 0 40 DKAB Fc1ccc2nc(-c3cccc4c(Cl)cccc34)sc2c1 45919993 LRWAORDIEFYCTK-UHFFFAOYSA-N 313.784 5.909 0 40 DKAB CC(C)N1CCCC[C@H]1c1cccnc1SC1CCCCC1 72217322 FJLVPUGGEGNFRP-SFHVURJKSA-N 318.530 5.442 0 40 DKAB C[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(C(C)(C)C)cc1 219945216 TVHOVVYOBLUMMA-AWEZNQCLSA-N 321.420 5.221 0 40 DKAB Cc1ccc(Cl)cc1NCc1cc(Cl)c(O)c(Cl)c1 409111948 ATTVOGIWFYHVEY-UHFFFAOYSA-N 316.615 5.273 0 40 DKAB Fc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)c(F)c1 271673 IICFGVGHRQVGKU-UHFFFAOYSA-N 322.767 5.485 0 40 DKAB Cc1cc(C)c(CCCC(=O)c2c(C)cc(C)cc2C)c(C)c1 1672892 NUGQAYQQTZJDJW-UHFFFAOYSA-N 308.465 5.743 0 40 DKAB CCCC1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21 1715120 OSZWSSXJFIRCQQ-UHFFFAOYSA-N 324.423 7.031 0 40 DKAB aggregator,in-vitro Cc1cccc(SC(=O)Nc2ccccc2C(F)(F)F)c1 1741927 GUKRACOKJIONOL-UHFFFAOYSA-N 311.328 5.338 0 40 DKAB Cc1cc(CSc2nc3ccccc3s2)c2ncccc2c1 3177520 YHDGWAYPXPVWKV-UHFFFAOYSA-N 322.458 5.445 0 40 DKAB CCSc1ccccc1C(=O)Nc1ccc2ccccc2c1 7684323 CKOQRRXFBZPSGW-UHFFFAOYSA-N 307.418 5.204 0 40 DKAB CC1=C(/C=C/C(C)=C\C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 9212654 SHGAZHPCJJPHSC-VSHCGPOTSA-N 300.442 5.603 0 40 DKAB fda Cc1cc(Oc2ccc(N)cc2C(F)(F)F)ccc1Cl 14630244 ITGVOISNINNUNJ-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB O=C(O)c1ccccc1Nc1ccc(Sc2ccccc2)cc1 62260199 LMAUGPYKUIWVAT-UHFFFAOYSA-N 321.401 5.280 0 40 DKAB Fc1ccc(COc2ccccc2CNc2ccccc2)cc1 107040709 QIDHPYXAALOSQX-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB Cc1ccc(Nc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1C 89269 MIQIHAHRUUWRKQ-NSHDSACASA-N 323.465 5.177 0 40 DKAB C(=N/c1ccc(-c2nc3ccccc3s2)cc1)\c1ccccc1 3187182 JGULAIZSMRHLOK-KGENOOAVSA-N 314.413 5.714 0 40 DKAB c1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 4335031 MDOHFFBWIZWWNU-GMAHTHKFSA-N 324.427 5.215 0 40 DKAB Cc1cc(C)c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C)c1 5534613 UTTLATHPFFOAEP-FMIVXFBMSA-N 321.464 5.561 0 40 DKAB Cc1ccc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)c(Cl)c1 12578328 GGFNMHOWJFPXPN-JTQLQIEISA-N 319.857 5.087 0 40 DKAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](N=[N+]=[N-])CC[C@@]43C)[C@@H]1CC[C@H]2O 12652680 ZVAWIXZNDBDOPI-LFJLJVMTSA-N 317.477 5.069 0 40 DKAB biogenic Cc1cc(Br)ccc1NCc1ccc(Cl)cc1 20552108 JGSLTCUBBGUQEO-UHFFFAOYSA-N 310.622 5.023 0 40 DKAB Clc1cc(-c2csc(-c3ccco3)n2)c(Cl)s1 24926556 FSJOFVGKSILTSE-UHFFFAOYSA-N 302.207 5.438 0 40 DKAB Cc1ccc2nc(-c3cc(N)c(Cl)cc3Cl)oc2c1C 40541624 CLQKPUAUMGVWCX-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB CCCC[C@H](CC)C(=O)c1cc(C(F)(F)F)ccc1Cl 394825446 VSNVAIWLFXEUJE-JTQLQIEISA-N 306.755 5.758 0 40 DKAB C[C@H]1CCc2c(C(=O)Nc3ccc4ccccc4c3)csc2C1 543220 JCZPAHJUCQZITL-ZDUSSCGKSA-N 321.445 5.278 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1cccc(Cl)c1Cl 5825596 FXRHOJXRLWZFGN-UHFFFAOYSA-N 322.235 5.678 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C/[C@@H]1CCCC(=O)O1 8625214 QZMAEYDIHWEEAF-HJNFCQDVSA-N 302.458 5.667 0 40 DKAB CCCCc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1 13840372 UPIQOKKDXONDKL-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB O=C(Nc1ccc(Cl)cc1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 16428471 RKBPEQSOVNNOBO-WOSRLPQWSA-N 307.821 5.247 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1cccc(Cl)c1 16608653 JGIQJLMHIJMRMD-KCXAZCMYSA-N 309.837 5.349 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2cc3ccc(C)cc3o2)c(C)c1 67339726 XGMJEMLWIXPOFX-VQHVLOKHSA-N 305.377 5.010 0 40 DKAB CC(C)CN1CCC[C@@H]1c1cccnc1Sc1ccccc1 72217664 YAHPKGAABHRABE-GOSISDBHSA-N 312.482 5.026 0 40 DKAB Cc1nnc(SCc2c(F)cccc2Cl)c2ccccc12 85565160 BCXSBEKQCKFWCR-UHFFFAOYSA-N 318.804 5.023 0 40 DKAB CCOc1ccc(Cc2nc3cc(C(C)(C)C)ccc3o2)cc1 199797854 WZMBNXHTIRHHJU-UHFFFAOYSA-N 309.409 5.115 0 40 DKAB Brc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 216761729 BHJRBASEWANNLO-UHFFFAOYSA-N 324.177 5.411 0 40 DKAB Cc1nc(Nc2ccc(C)c(C)c2)c2c3c(sc2n1)CCCC3 90148 MDAOPULBIAQLMH-UHFFFAOYSA-N 323.465 5.239 0 40 DKAB C[C@H](c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 1695339 RHFCCOUVCUQZST-MRXNPFEDSA-N 302.373 5.058 0 40 DKAB Clc1nc2ccccc2cc1-c1ccc(Br)cc1 2577920 JMTQNXSNEIWRCI-UHFFFAOYSA-N 318.601 5.318 0 40 DKAB CCC[C@@H]1O[C@@H](c2ccc(OCCC(C)C)cc2)OC[C@H]1CC 4775042 FPQMJKLVQAHZBH-UXPWSPDFSA-N 320.473 5.352 0 40 DKAB CCCCCCP(=O)(CCCCCC)CCCCCC 4792493 PPDZLUVUQQGIOJ-UHFFFAOYSA-N 302.483 7.090 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1 6026683 VCTRRIMEOSKQCM-UHFFFAOYSA-N 312.800 5.339 0 40 DKAB CCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 7261050 QLDVUVKMKNEOQI-UHFFFAOYSA-N 309.812 5.409 0 40 DKAB CC(C)c1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1 13040481 ZMZRWQVMJAJGCK-UHFFFAOYSA-N 321.342 5.010 0 40 DKAB Cc1ccc(NC(=O)CSc2cccc3ccccc23)c(C)c1 32691916 XBXQPHBOJOILKH-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB O=C(Nc1ccccc1)Nc1ccc(Cl)c(Cl)c1Cl 44830384 KPOYDLLPVNBIGV-UHFFFAOYSA-N 315.587 5.291 0 40 DKAB CCNc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1 226284177 PFBVBABPUYVOAL-UHFFFAOYSA-N 314.388 5.594 0 40 DKAB Cc1ccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)cc1 982033 UHSAXZDJSHDSFL-UHFFFAOYSA-N 323.395 5.441 0 40 DKAB Cc1ccc(N[C@@H]2C=C(c3ccccc3)Oc3ccccc32)cc1 1598802 HAWYNJQNOSLBTD-HXUWFJFHSA-N 313.400 5.582 0 40 DKAB Cc1ccc(C(C)C)cc1NC(=O)Nc1ccccc1Cl 1678171 HGGRADXJMCVTDA-UHFFFAOYSA-N 302.805 5.416 0 40 DKAB Cc1sc2ncnc(Sc3ccc4ccccc4n3)c2c1C 13162860 DCIBYEFESVCSDH-UHFFFAOYSA-N 323.446 5.008 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2ccc(C)c(Cl)c2)c1 13788780 TTXYCKOGRXRTPV-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB Cc1ccc2nc(Nc3nc4cc(C(C)C)ccc4o3)sc2c1 57352868 VAYCTYVVRALEAB-UHFFFAOYSA-N 323.421 5.613 0 40 DKAB CCCN(c1ccccc1)c1ccc(Br)cc1F 95915702 CZAFZNZTECLJFD-UHFFFAOYSA-N 308.194 5.136 0 40 DKAB Clc1cc(Cl)c2nc(Br)sc2c1Cl 95950033 NIDAMFDKVHRMMI-UHFFFAOYSA-N 317.422 5.019 0 40 DKAB Fc1ccccc1-c1nc(NC2CCCCC2)c2ccccc2n1 215369 OWCYISZIYOAXSF-UHFFFAOYSA-N 321.399 5.181 0 40 DKAB CSc1nc(Oc2ccc3ccccc3c2)c2sccc2n1 1398455 RQHGHXYLEDARBP-UHFFFAOYSA-N 324.430 5.359 0 40 DKAB Cc1ccc(-n2cc(-c3ccccc3)c3c(Cl)ncnc32)cc1 2455228 YXFXRKMVZRLEBX-UHFFFAOYSA-N 319.795 5.049 0 40 DKAB C[C@H](Sc1ncnc2ccccc12)c1ccccc1Cl 7004192 LNAKFZYMWLZYTK-NSHDSACASA-N 300.814 5.137 0 40 DKAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(C(C)C)cc1 14015731 PLJFWZXDBDFHNR-UHFFFAOYSA-N 320.392 5.026 0 40 DKAB Clc1cc(Cl)c2cccnc2c1OCc1ccccc1 39046949 KEFWJFZSGUSQTP-UHFFFAOYSA-N 304.176 5.121 0 40 DKAB Cc1cc2nc(-c3cccc4c(Cl)cccc34)oc2cc1C 73639150 KPLRASKYZMRMQE-UHFFFAOYSA-N 307.780 5.918 0 40 DKAB Cc1ccc(/N=c2/cc(-c3ccccc3)oc3ccccc23)cc1 104256707 GBOFKEUYLWUOBI-ATJXCDBQSA-N 311.384 5.641 0 40 DKAB CC(C)CCC[C@]1(C)Oc2cccc(O)c2[C@@H]2O[C@H](C)CC[C@H]21 257285363 PGSSFNWDRBVRGC-IONDEXAJSA-N 318.457 5.226 0 40 DKAB Cc1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1C 840789 NXTLMSHMBNDLKY-ZDUSSCGKSA-N 319.857 5.076 0 40 DKAB CCCCC/C=C\C/C=C/CCCCCCCCCC(=O)O 13508893 XSXIVVZCUAHUJO-IXWMQOLASA-N 308.506 6.665 0 40 DKAB Cc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 15715779 DGOYYMRYEMKWAQ-ZDUSSCGKSA-N 319.857 5.076 0 40 DKAB CC(C)C/N=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12 17783930 QAIJLJNVSBGMNY-HEHNFIMWSA-N 311.812 5.310 0 40 DKAB O=C(Nc1ccc(F)c(F)c1)N(c1ccccc1)c1ccccc1 19075194 XXZSTWFVKCPEHS-UHFFFAOYSA-N 324.330 5.335 0 40 DKAB CCCCCOc1ccc(C(=O)c2ccnc3ccccc23)cc1 83328945 VQRIEETWBUNMFG-UHFFFAOYSA-N 319.404 5.035 0 40 DKAB Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl 95916531 HIWXEQLUYSQZBV-UHFFFAOYSA-N 306.792 5.546 0 40 DKAB C[C@H](CC(=O)c1cccc(F)c1C(F)(F)F)CC(C)(C)C 575360740 LTFVUNJJIMLNQU-SNVBAGLBSA-N 304.327 5.490 0 40 DKAB O=C(Nc1ccc(Cl)cc1-c1ccccc1)c1ccccc1 1641719 FCQRBRJBQDHPAG-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB CCCOc1c(-c2ccc3ccccc3n2)cnc2ccccc12 3620635 AESZHLDDLJKDGC-UHFFFAOYSA-N 314.388 5.239 0 40 DKAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 3978743 RSWGJHLUYNHPMX-XEYPJELSSA-N 302.458 5.206 0 40 DKAB in-vitro Cc1cccc2c1N[C@]1(c3ccccc3)CCC[C@H]3CCCC[C@@]231 4114296 NWONNNQBPGVKJU-LEOXJPRUSA-N 317.476 5.928 0 40 DKAB CC1=C[C@@H](c2ccccc2)S[C@@H]2[C@@H]1C(C)=NN2c1ccccc1 16607177 UQLYKMAHZIEUDT-SLFFLAALSA-N 320.461 5.259 0 40 DKAB Fc1ccc(CNc2cccc(OCc3ccccc3)c2)cc1 19738463 NWBZKIVHTRIDBE-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB CCCCNc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72213685 QRTASHDGJQWTPB-HXUWFJFHSA-N 323.484 5.021 0 40 DKAB Cc1cccc(C(=O)n2c3c(c4cc(Cl)ccc42)CCCC3)c1 227158300 LMPTXTDXGDMCOQ-UHFFFAOYSA-N 323.823 5.170 0 40 DKAB CCC(=O)Oc1ccc(C(C)(C)C)cc1[C@H](C)c1ccccc1 1595749 PSLACLLQCBVOCC-OAHLLOKOSA-N 310.437 5.451 0 40 DKAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(c1ccccc1)c1ccccc1 3845581 KRVVIJQGWHRMOM-GREBRCKQSA-N 318.460 5.460 0 40 DKAB biogenic CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1 3846388 SAWBTXMXQDTWAR-UIAACRFSSA-N 310.437 5.457 0 40 DKAB biogenic Clc1ccc(SCc2cc3c(cc2Cl)OCO3)cc1 6472478 NJOQKUIILGFPTE-UHFFFAOYSA-N 313.205 5.014 0 40 DKAB Fc1ccc(C2=Nc3ccccc3S[C@@H](c3ccco3)C2)cc1 6757343 FOEXBEWMZYEZGX-LJQANCHMSA-N 323.392 5.777 0 40 DKAB CCCCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 7261316 SWEGQGQNXXCOOB-UHFFFAOYSA-N 312.240 5.533 0 40 DKAB Cc1cc(-c2nc3cc(-n4cccc4)ccc3o2)ccc1Cl 226248105 SUFGWTSWSYCEFX-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1cc(Br)ccc1C(=O)C[C@@H](C)CC(C)(C)C 575362186 MCYYHRCMDZJXMI-LLVKDONJSA-N 311.263 5.403 0 40 DKAB Cc1nc2c(c(-c3ccccc3)n1)Cc1c(ccc3ccccc13)O2 1703720 BWOWLTGGIDLOPD-UHFFFAOYSA-N 324.383 5.302 0 40 DKAB CCCCCCn1c(-c2ccc(Cl)nc2)nc2ccccc21 3134504 FLGSHLUMOSSESQ-UHFFFAOYSA-N 313.832 5.332 0 40 DKAB c1ccc(Nc2ccc(Oc3ncnc4sccc34)cc2)cc1 3337673 ZWKITDQBLHXBLH-UHFFFAOYSA-N 319.389 5.227 0 40 DKAB CC(C)[C@@]1(CCN[C@@H](C)c2cccs2)CCOC(C)(C)C1 5478108 UOPNJHCPFYAALQ-YJBOKZPZSA-N 309.519 5.020 0 40 DKAB Fc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 9012914 AOUVMQZLDANVPJ-UHFFFAOYSA-N 320.392 5.611 0 40 DKAB CCCCCCn1c(-c2ccc(OC)cc2)nc2ccccc21 13800384 XVCUTACYSMZUDN-UHFFFAOYSA-N 308.425 5.292 0 40 DKAB CCc1cccc(CC)c1NC(=O)CCc1ccccc1Cl 21358360 BNQUTHUYTOAYJM-UHFFFAOYSA-N 315.844 5.036 0 40 DKAB Cc1ccc(NC(=O)CSc2cccc3ccccc23)cc1C 32691678 SFLVHGVLSHISAB-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2c(C)cc(C)cc2Cl)C1(C)C 32843314 HZKLFJLUDBSVFC-HIFRSBDPSA-N 305.849 5.134 0 40 DKAB O=C1Nc2ccccc2S/C1=C\c1ccc(Cl)cc1Cl 44928757 QVVNCLJUTKBNEG-AUWJEWJLSA-N 322.216 5.079 0 40 DKAB O=C(c1ccc(Oc2ccccc2)cc1)c1cccc2ccccc12 95917324 JFUBBMKNQPNJCG-UHFFFAOYSA-N 324.379 5.863 0 40 DKAB CC[C@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 216313900 XPYOIHPPNTWTPV-FQEVSTJZSA-N 323.480 5.184 0 40 DKAB Clc1ccc(-c2nc(Cl)c3c4c(sc3n2)CCC4)cc1 3269647 UHIMLZORWWMOLJ-UHFFFAOYSA-N 321.232 5.154 0 40 DKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1 3846389 SAWBTXMXQDTWAR-RYGJVYDSSA-N 310.437 5.457 0 40 DKAB S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1C1CCCC1 5175387 LJYUMDRJRFGMMP-UHFFFAOYSA-N 320.461 5.995 0 40 DKAB Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 6188789 USZSRQOJOHTCHZ-UHFFFAOYSA-N 304.389 5.153 0 40 DKAB COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)C 7586841 CRPOEBIKSMJCFJ-WYMLVPIESA-N 319.404 5.201 0 40 DKAB CCCCOc1ccccc1C(=O)Nc1ccc2ccccc2c1 13627254 AAUJRWQCEYGNOT-UHFFFAOYSA-N 319.404 5.271 0 40 DKAB Clc1ccc(CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1 21026416 LOFCRZLTWZFTSO-UHFFFAOYSA-N 310.268 5.052 0 40 DKAB Cc1ccc(C)c(NC(=O)CSc2cccc3ccccc23)c1 32691812 MHZNPJSACWLCPS-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB Cc1cc(Nc2ccc(C(=O)O)cc2)c2cc(C(C)C)ccc2n1 78401610 MQBGVCXRAKZHSM-UHFFFAOYSA-N 320.392 5.108 0 40 DKAB CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118934572 QWUGXTUSOZVHEM-OSBZKKERSA-N 302.502 5.336 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1 314157404 JPJYSDOXYOZRPH-UHFFFAOYSA-N 306.327 5.234 0 40 DKAB Cc1cccc(Oc2nnc(-c3cccs3)c3ccccc23)c1 91782 CUQQTQNTUSPHFP-UHFFFAOYSA-N 318.401 5.459 0 40 DKAB Cc1ccc(C(=O)CCCC(=O)c2ccc(C)cc2C)c(C)c1 1712663 GWLPWMUYNCDPJK-UHFFFAOYSA-N 308.421 5.156 0 40 DKAB S=C(Nc1ccccc1)N(Cc1ccccc1)c1ccccc1 1719455 ZDBPEGOAAIRGTO-UHFFFAOYSA-N 318.445 5.090 0 40 DKAB CC(C)(C)C1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 3014430 SQPYHOQQTDJLCY-UHFFFAOYSA-N 309.453 5.631 0 40 DKAB c1coc([C@H]2CCC(c3ccco3)(c3ccco3)c3ccoc32)c1 4671088 MGFGMEIWGMUJPO-CQSZACIVSA-N 320.344 5.319 0 40 DKAB c1coc(CNCCCCCCOc2ccc3ccccc3c2)c1 6345438 VTFBKXKBXZXZFA-UHFFFAOYSA-N 323.436 5.162 0 40 DKAB c1cc2c(s1)[C@H]1CCCC[C@@H]1OC21C2CC3CC(C2)CC1C3 12360685 HPOOYLHDSCGGJS-FJTRYXPPSA-N 314.494 5.456 0 40 DKAB O=C(O)C[C@@H]1c2ccc3ccccc3c2CC[C@@H]1c1ccccc1 1599982 MDNNIXBDLRFUEB-NQIIRXRSSA-N 316.400 5.128 0 40 DKAB C1CCC2(CCC34CCCCC3CCCC4)CCCCC2C1 1734330 ZHYKKVHRUYFYSG-UHFFFAOYSA-N 302.546 7.268 0 40 DKAB Cc1ccc(-n2c(SC(C)C)nnc2-c2ccccc2)cc1C 3297730 RFTJUKMQVCGVGH-UHFFFAOYSA-N 323.465 5.052 0 40 DKAB Clc1nc(-c2ccccc2)nc2scc(-c3ccccc3)c12 4205383 MASLXZNRIFKASA-UHFFFAOYSA-N 322.820 5.679 0 40 DKAB Cc1ccc(SCC(=O)c2ccc(-c3ccccc3)cc2)cc1 16310953 ADUMCHVFDSVWCK-UHFFFAOYSA-N 318.441 5.637 0 40 DKAB CC1=C(C)[C@]2(C)C(=O)[C@@H](C)[C@]1(C)[C@H]1c3cccc4cccc(c34)[C@H]12 104200017 MFYWBMCAVXRNIN-LVFYDHRPSA-N 316.444 5.602 0 40 DKAB CC(C)(C)/C(Oc1ccccc1)=C(\Cl)[C@@H](O)c1ccccc1 255188903 MKEFNBSGQLOQDY-HVESIFNPSA-N 316.828 5.296 0 40 DKAB C[C@@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@@]1(C)Cl 1711916 RFQPDYWQMXPXQV-OPQOLIRYSA-N 303.232 5.272 0 40 DKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1 3846387 SAWBTXMXQDTWAR-CWFSZBLJSA-N 310.437 5.457 0 40 DKAB CCCCC1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1 4109018 NOGGZZYZLNOAKR-SFTDATJTSA-N 323.480 5.116 0 40 DKAB Cc1cccc(NC(=O)c2ccccc2Nc2ccc(F)cc2)c1 5937063 VYHYIDCAFYXSLK-UHFFFAOYSA-N 320.367 5.130 0 40 DKAB CCOc1cc(-c2nc3ccccc3s2)ccc1OC(C)C 6960331 DFNKOKCDYGGKNZ-UHFFFAOYSA-N 313.422 5.149 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2cccc3ccccc23)cc1 95916101 FKJMSLIJZJIKTQ-UHFFFAOYSA-N 304.389 5.248 0 40 DKAB CCNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 226283022 GZPUJMAUQVLKQW-UHFFFAOYSA-N 307.180 5.233 0 40 DKAB O=C(CCC1CCCC1)Nc1ccc(Oc2ccccc2)cc1 168368 VGDUKLAHVAZMEG-UHFFFAOYSA-N 309.409 5.388 0 40 DKAB Cc1ccc(-c2nc3ccc(Cl)cn3c2NC(C)(C)C)cc1 320248 GLCRZWHGEHCSNJ-UHFFFAOYSA-N 313.832 5.174 0 40 DKAB CN(Cc1cccc2ccccc12)Cc1cccc2ccccc12 1706229 ZDYZHECSPYIYSS-UHFFFAOYSA-N 311.428 5.625 0 40 DKAB in-vitro CCCCCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O 2126732 PBEAYCGSXZYOKJ-UHFFFAOYSA-N 312.409 5.587 0 40 DKAB biogenic CC1(C)Cc2nc(-c3ccccc3)cc(-c3ccccc3)c2CO1 2279330 SDKSZMNZNVDQCX-UHFFFAOYSA-N 315.416 5.267 0 40 DKAB Cc1cccc(CCC(=O)c2ccccc2C(F)(F)F)c1C 2517451 ZDABXUXHCMKKGN-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB CC(C)COc1cccc(CNc2cc(Cl)cc(Cl)c2)c1 19737746 WUFVLDCFSQQENJ-UHFFFAOYSA-N 324.251 5.640 0 40 DKAB Cc1cc2nc(Nc3nc4c(C)cccc4s3)oc2cc1C 57352858 YUXGFJLWPXGEKW-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB Cc1ccc2oc(Nc3nc4cc(Cl)ccc4s3)nc2c1 57352921 JZURSCYTLHPWOM-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB O=C(CCc1ccccc1)c1ccc(OCc2ccccc2)cc1 116513445 XCOZTJNOPBJKAY-UHFFFAOYSA-N 316.400 5.081 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)c(C)c1 225709107 RNQLZLWRQDYNJD-GOSISDBHSA-N 312.482 5.050 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1cc(Cl)ccc1Cl 2143195 HVPRCZOBLLQSJQ-UHFFFAOYSA-N 322.235 5.371 0 40 DKAB Cc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1 3898222 GDBZFBSFHRVCHG-JOCHJYFZSA-N 312.416 5.351 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccccc2SC(C)C)c(C)c1 8497457 QRFNDLMLAARPKW-UHFFFAOYSA-N 313.466 5.365 0 40 DKAB O=C(c1ccccc1)c1cc(-c2ccccc2)c2ccccc2c1O 38337773 ZHBMZRHZEUBBLF-UHFFFAOYSA-N 324.379 5.443 0 40 DKAB Clc1ccc(-c2cc(Cl)nc(Cc3ccccc3)n2)cc1 78401347 QCFBKUUHETUXSA-UHFFFAOYSA-N 315.203 5.041 0 40 DKAB C[C@]12N=N[C@@](c3ccccc3)([C@H]3CC[C@H]31)[C@@]2(C)Cc1ccccc1 104283421 PADNZVDIAXXCGO-FXTUREPZSA-N 316.448 5.395 0 40 DKAB C[C@H](CC(=O)c1cccc(OC(F)(F)F)c1)CC(C)(C)C 165460195 HKSISQCAVOZJHU-LLVKDONJSA-N 302.336 5.230 0 40 DKAB Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1 1006428 LHIAKDIAIQTQKL-QGZVFWFLSA-N 309.453 5.244 0 40 DKAB Cc1ccc(-c2ccnc(-c3cccc(-c4ccccn4)n3)c2)cc1 16311147 GOEOSUFYVBKMTO-UHFFFAOYSA-N 323.399 5.181 0 40 DKAB CC[C@@H](C)c1ccccc1O[C@@H](C)CNc1ccc(F)cc1 19737687 MRTYZOIPESPGAQ-CABCVRRESA-N 301.405 5.219 0 40 DKAB Clc1ccc(-c2cc(-c3cccnc3)nc3ccccc23)cc1 32616750 SRDGPRBNLHZYEF-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Cc1nc(Cl)cc(Oc2ccc(Cl)c3ccccc23)n1 52835246 ZQVLPTOYAIHMAH-UHFFFAOYSA-N 305.164 5.037 0 40 DKAB CCCCNc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72213624 AEVUCHFCUCLLQM-FQEVSTJZSA-N 323.484 5.021 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)OC 256874843 OFIDNKMQBYGNIW-NRAUZEMASA-N 318.501 6.305 0 40 DKAB Clc1ccccc1CSc1nc2cc3ccccc3cc2[nH]1 409392013 MVBGCVCBRLALFM-UHFFFAOYSA-N 324.836 5.662 0 40 DKAB C[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 1664112 AYSBDAMMUKILSP-LAUBAEHRSA-N 300.401 5.457 0 40 DKAB CN1c2ccc3ccccc3c2Sc2c1ccc1ccccc21 1684068 DXIYXZJPVPLAQG-UHFFFAOYSA-N 313.425 6.226 0 40 DKAB CC(C)(C)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 3362928 BNFCVNMKTTYJIV-UHFFFAOYSA-N 323.770 5.168 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3ccccc3F)c(C)c2)cc1 4454658 WCENISVTLLLXDH-UHFFFAOYSA-N 320.363 5.329 0 40 DKAB O=C(c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 5489006 PDHFQNIQVRIEFF-HXUWFJFHSA-N 304.414 5.403 0 40 DKAB Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C 7847359 OYKUUZRFVGVYQN-UHFFFAOYSA-N 302.204 5.825 0 40 DKAB COc1ccc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2c1 12634587 JDIGCXUWJKLYNM-UHFFFAOYSA-N 319.282 5.055 0 40 DKAB Cc1ccc(-c2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 13534560 LOCNUICGJFZFJW-UHFFFAOYSA-N 314.841 5.199 0 40 DKAB c1csc(-c2nc(CSc3ccc4ccccc4c3)no2)c1 40012658 PGVKAIONVMRZAA-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CCC1CCC(CCC2CCC(c3ccc(F)cc3)CC2)CC1 66351983 PDTDHEPDBAQERK-UHFFFAOYSA-N 316.504 7.096 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 73631046 CSHXLSXUVLIZIV-UHFFFAOYSA-N 321.342 5.300 0 40 DKAB Cc1ccsc1[C@H]1Nc2ccccc2-c2nc3ccccc3n21 95351661 ZMSOBSISQWQCPE-IBGZPJMESA-N 317.417 5.046 0 40 DKAB Clc1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 408892706 COKWBPWGLBWXRB-UHFFFAOYSA-N 312.825 5.306 0 40 DKAB C[C@H](CC(=O)c1ccc(OC(F)(F)F)c(F)c1)CC(C)(C)C 575360610 NAJCDQRDURMTMJ-SNVBAGLBSA-N 320.326 5.369 0 40 DKAB O=C(CCC1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F 364935 ADYQLSXKSRQWML-UHFFFAOYSA-N 319.754 5.268 0 40 DKAB O=C(Nc1ccccc1-c1ccccc1)c1cc2ccccc2o1 3356592 BFXDDOSWQPFPAT-UHFFFAOYSA-N 313.356 5.352 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccc(C)c(C)c3)c2c1 5585028 FRSBKCFCAVCRGV-UHFFFAOYSA-N 306.409 5.302 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 6239309 OPXKNVLVWSZRQL-UHFFFAOYSA-N 304.846 5.272 0 40 DKAB CCn1c(-c2[nH]c(C)cc2-c2ccccc2)nc2ccccc21 9644656 GIJWKLSHVAFUTP-UHFFFAOYSA-N 301.393 5.027 0 40 DKAB C[C@@H](Nc1nc(-c2ccc(F)cc2)cc(C(F)F)n1)C(C)(C)C 36613591 QLYRCCZEIFFHRU-SNVBAGLBSA-N 323.362 5.067 0 40 DKAB Cc1ccc(-c2nnc(-c3ccc(C)c(Cl)c3)o2)cc1Cl 73634417 NKCGFFCEXVNWOG-UHFFFAOYSA-N 319.191 5.327 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](/C=C/c2ccccc2)C1 95483502 UKOPGGXXUWVLBN-SIFUEBAJSA-N 314.388 5.411 0 40 DKAB O=C(c1ccc(Cl)cc1Cl)c1cccc2ccccc12 95917278 CNVZCWJGVRLYND-UHFFFAOYSA-N 301.172 5.378 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575360533 IIYZXCPKHWBUHX-LLVKDONJSA-N 320.326 5.322 0 40 DKAB Cc1ccc(NCCC(=O)c2cc3ccccc3o2)cc1Cl 4717569 BYBIEWAMSAKQTC-UHFFFAOYSA-N 313.784 5.080 0 40 DKAB C/C(CC1SCCCS1)=C(/C)CC1SCCCS1 5502408 CRVSHIMXJLJXGI-VAWYXSNFSA-N 320.614 5.495 0 40 DKAB c1ccc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)cc1 16493114 PFHIYCWWVIMOIC-UHFFFAOYSA-N 317.476 5.412 0 40 DKAB CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl 106979342 BIKYTCHGHJTMPQ-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB CC(C)=C[C@H]1[C@H](C(=O)Oc2cc(C)ccc2C(C)C)C1(C)C 1597889 OOJJFZLKFZGOLF-FUHWJXTLSA-N 300.442 5.262 0 40 DKAB CCc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 6359194 ULPZINXJQKLSQJ-UHFFFAOYSA-N 309.196 5.200 0 40 DKAB Cc1ccc(CCC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 13676025 PVHWRCIBIFRRMF-QGZVFWFLSA-N 323.480 5.103 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=S)NC1CCCC1 13841091 UAGFOANBDIIDJC-UHFFFAOYSA-N 304.503 5.162 0 40 DKAB c1ccc(-c2cnc(CSc3ccnc4ccccc34)o2)cc1 65567136 ICTIJTZEXAIALK-UHFFFAOYSA-N 318.401 5.182 0 40 DKAB Cc1ccc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)o1 100729633 CFDBXJBGTWCSCG-LJQANCHMSA-N 322.408 5.459 0 40 DKAB Cc1c(-c2ccc(Cl)cc2Cl)c(=O)oc2ccccc12 58052 FKRUJGNEUMNUQX-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic Cc1ccc(NC(=S)NC2(c3ccccc3)CCCC2)cc1C 225842944 GXESCCISXCATMJ-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB Cc1ccccc1NCc1ccc(OCc2cccc(F)c2)cc1 409109916 NVLWBFFUPODKMC-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1 409115217 KOQSEDYQULDDDY-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1ccc(-c2cc(=O)c3cc(Cl)cc(Cl)c3o2)cc1 57867 KHSBMBLDPBPFIQ-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic O=C(/C=C/c1ccccc1)N(c1ccccc1)C1CCCCC1 1684289 JWKNPFGGQLLITJ-WUKNDPDISA-N 305.421 5.066 0 40 DKAB CSc1cccc2sc(Nc3cccc(Cl)c3)nc12 5122858 JBCTVWNLIHPFIB-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB Clc1cc(Cl)c2c(c1)oc1c(Cl)cc(Cl)cc12 5784025 BDXKVABZWRZKOS-UHFFFAOYSA-N 305.975 6.200 0 40 DKAB Cc1cc(C)c2nc(Nc3ccc(C)c(Cl)c3)cc(C)c2c1 41127821 UPFWJIZMAWWTFA-UHFFFAOYSA-N 310.828 5.865 0 40 DKAB Brc1cscc1-c1cscc1Br 71256556 QAVREGJMFYCNKD-UHFFFAOYSA-N 324.062 5.002 0 40 DKAB Cc1ccc(C)c(NC(=O)c2cc3c(ccc4ccccc43)o2)c1 113940627 RCURXWOVTXNCEV-UHFFFAOYSA-N 315.372 5.455 0 40 DKAB CCCCn1c(C)c(C(C)=O)c2cc(O[C@H](C)CC)ccc21 223773972 AXMLSORVPGTNSU-CYBMUJFWSA-N 301.430 5.130 0 40 DKAB CCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575360584 GSNWIKZTRPVOTK-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB CCC1CCC2(CC1)Nc1ccccc1-c1nc3ccccc3n12 12600159 PRKWYGVXOFOSKU-UHFFFAOYSA-N 317.436 5.382 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2c(C)cccc2C(C)C)c1 13812453 XMFNNNKAOPZSOM-UHFFFAOYSA-N 312.482 5.544 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 14904029 XENJGIABFDWSKQ-CHKVQHFGSA-N 318.545 5.950 0 40 DKAB biogenic CC[C@H](CNc1ccc(F)c(Cl)c1)Oc1ccccc1C 19738014 MUHGAWLIRHEOAX-CQSZACIVSA-N 307.796 5.057 0 40 DKAB CCC[C@@H](C(=O)Nc1cc(Cl)ccc1F)c1ccccc1 36832438 LIRYPVYQOFNGDL-CQSZACIVSA-N 305.780 5.002 0 40 DKAB Clc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1 57352431 KAYBKNPPXKUKRL-UHFFFAOYSA-N 319.791 5.739 0 40 DKAB CC(C)(C)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)cc1 58217780 JVNZNVXRDCTPER-OAQYLSRUSA-N 320.885 5.086 0 40 DKAB CC(C)(C)OC(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1 61997402 LTHXMWXKPXREDW-UHFFFAOYSA-N 317.816 5.032 0 40 DKAB CCC(C)(C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358045 FVERHIZOIBYCEF-UHFFFAOYSA-N 318.363 5.163 0 40 DKAB CCC[C@@H](C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360620 JUCAUAFRHDOEOG-MRVPVSSYSA-N 312.253 5.343 0 40 DKAB CCc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1 188886 AOXOHMAEOOXHSU-UHFFFAOYSA-N 322.408 5.042 0 40 DKAB Cc1ccc([C@@H](CC(=O)c2ccccc2)c2ccccc2)cc1 1646496 OOQZHHBJVPCMRM-NRFANRHFSA-N 300.401 5.400 0 40 DKAB Cc1cccc(C)c1Nc1c(-c2ccccc2)nc2sccn12 3910008 QYEOOSODAXYNGT-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB Cc1ccc(Oc2ncc(Cn3ccc4ccccc43)s2)cc1 4049794 MGZPRZLJGMJIKC-UHFFFAOYSA-N 320.417 5.247 0 40 DKAB CCCCc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 71760954 RWZNGZALDMLLAP-UHFFFAOYSA-N 320.408 5.116 0 40 DKAB Cc1ccc(C)c(NCc2ccc(-c3ccc(Cl)cc3)o2)c1 226239915 QBBNOQPUHPUBEU-UHFFFAOYSA-N 311.812 5.829 0 40 DKAB Cc1ccc2oc(-c3ccccc3)c/c(=N\C3CCCCC3)c2c1 1805845 BPUQDAVZWUCPNQ-BSYVCWPDSA-N 317.432 5.642 0 40 DKAB CCCC[C@H](CC)CC[C@H](C)OC(=O)CCC1CCCCC1 4415975 OGZODWAOHSGYGP-ROUUACIJSA-N 310.522 6.275 0 40 DKAB CCc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 4726070 PAYCQQWPVMVJMV-UHFFFAOYSA-N 324.427 5.973 0 40 DKAB Cc1ccccc1NC(=O)Cc1coc2ccc(C(C)C)cc12 6809854 BYBLNRASELEKPS-UHFFFAOYSA-N 307.393 5.046 0 40 DKAB Cc1ccc(NC(=O)Nc2cc(Cl)ccc2F)cc1Cl 44845259 FTVDGTPTLHVGGO-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB CCCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl 106964189 WXRDYDMOLULMKM-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]32)C1 118927550 MUSSUDIZUKJZHB-TVWVXWENSA-N 316.485 5.127 0 40 DKAB CCCCn1c(C)c(CNC(C)C)c2cc(OCCC)ccc21 223770329 FDPFHSRZWSGFEN-UHFFFAOYSA-N 316.489 5.037 0 40 DKAB CCC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21C 263595219 DHNOEZIFYVQNAG-PZAQWVNCSA-N 302.502 5.480 0 40 DKAB O=C1C[C@@H](c2ccccc2Cl)Nc2ccc3ccccc3c21 276256 HODOEIGSXFYABS-KRWDZBQOSA-N 307.780 5.233 0 40 DKAB CC(C)=CCOc1ccccc1-c1cc(=O)oc2cc(C)ccc12 526590 PHQDMFBEGZFYQB-UHFFFAOYSA-N 320.388 5.113 0 40 DKAB biogenic CN(C)c1ccc([C@@H]2O[C@H]3CCCC[C@H]3C3=CCCC[C@@H]32)cc1 3999075 FMGWLRGHPXVIMS-TUFLPTIASA-N 311.469 5.109 0 40 DKAB CCCCC[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 17106768 QTNKNJMXJBWXCT-ZDUSSCGKSA-N 311.256 5.554 0 40 DKAB CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1 17312468 FAYVLNWNMNHXGA-UTOQUPLUSA-N 300.486 6.578 0 40 DKAB biogenic,in-vitro CSc1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1 71326236 XXASHGIDESIXJE-UHFFFAOYSA-N 316.495 5.341 0 40 DKAB Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2)c(C)c1 100248219 RSTLYZXJMXWXEI-UHFFFAOYSA-N 306.453 5.292 0 40 DKAB 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@]12C 118924903 KKENXXHGYQAODG-RBONOKSNSA-N 316.529 5.870 0 40 DKAB O=C(Nc1cccc2ccccc12)C1(c2ccccc2)CCCC1 197645786 AIUWRLKIKBYSMX-UHFFFAOYSA-N 315.416 5.290 0 40 DKAB S=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccc1 44909 AMGISSVQJFCIIZ-UHFFFAOYSA-N 314.413 5.422 0 40 DKAB Cn1c(SCc2ccc(Cl)cc2Cl)nc2ccccc21 192291 GTIMMWMKYZDCKH-UHFFFAOYSA-N 323.248 5.172 0 40 DKAB CC[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1 2632309 DVCQZWPOJUCENN-OAHLLOKOSA-N 321.392 5.134 0 40 DKAB CC(C)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12 5252800 BDKVCPOOHUNUJQ-UHFFFAOYSA-N 317.392 5.111 0 40 DKAB CCCCN(Cc1ccccc1)C(=O)Nc1c[nH]c2ccccc12 5299784 PQUFUBFYCOARCT-UHFFFAOYSA-N 321.424 5.002 0 40 DKAB Cc1cccc(NC(=S)N[C@H](CC(C)C)c2ccccc2)c1 8085063 OOUPKFWXTLXJPK-GOSISDBHSA-N 312.482 5.069 0 40 DKAB Cc1cc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)cc1C 95917396 CLUMIZHUCWPCGY-UHFFFAOYSA-N 300.401 5.510 0 40 DKAB CCCCCc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1 100003491 ASFHPAUFWGSVGY-IZAXUBKRSA-N 316.485 5.931 0 40 DKAB CC/C=C/C/C=C\C/C=C/CCCCCCCCCC(=O)OC 271778476 XQAVRBUXEPJVRC-BQOJMOTRSA-N 320.517 6.529 0 40 DKAB CC1(C)CC(=O)c2c([nH]c(-c3ccccc3)c2-c2ccccc2)C1 3097734 LYPCLZSCHPRTLE-UHFFFAOYSA-N 315.416 5.504 0 40 DKAB Fc1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1 4050390 VECNNDMUTVCFBA-UHFFFAOYSA-N 301.364 5.648 0 40 DKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@H](C(C)C)C[C@H]3CC[C@@H]12 5081048 FJHHBOWEISXQJX-XGFOFXRLSA-N 320.517 5.454 0 40 DKAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1 5903657 BUMWAAIFKSSMQB-JLHYYAGUSA-N 313.828 5.289 0 40 DKAB Cc1cc(C)c2oc(-c3cc(Cl)c(N)c(Cl)c3)nc2c1 6500748 OPYYIRKBARJFSD-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB Cc1ccc(C)c(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)c1 6652134 QXWGQJZFXSSYOR-GFCCVEGCSA-N 322.235 5.101 0 40 DKAB CSc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 15911736 LUVDFWLMTVGSGE-UHFFFAOYSA-N 323.248 5.113 0 40 DKAB CCCCCCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 16638424 KJSBEXDIFYMZEF-UHFFFAOYSA-N 314.404 5.593 0 40 DKAB CC(C)COc1ccccc1NCc1ccc(OC(C)C)cc1 19738299 KRRJGJMKPUWJAU-UHFFFAOYSA-N 313.441 5.121 0 40 DKAB Cc1cc(C)c2oc(-c3ccc(Br)cc3F)nc2c1 73638226 BGBLMSPNBYHOCG-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1c(Cl)cccc1Cl 85651999 OPMUXZHSWXOLEI-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)cc3Cl)nc2c1 216915840 BAJCSBRAAMVJRC-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB Cc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1 320054 DXJQFQSNYBZWNO-UHFFFAOYSA-N 319.452 5.363 0 40 DKAB Cc1[nH]c2ccccc2c1C(=O)Cc1ccc(Cl)c(Cl)c1 1686455 IRBJFUFREWBSNA-UHFFFAOYSA-N 318.203 5.209 0 40 DKAB O=C(CCC1CCCCC1)OC1CCC(C2CCCCC2)CC1 1689203 ZFUFXTOPJKAHNM-UHFFFAOYSA-N 320.517 6.029 0 40 DKAB CSc1ccc2nc(Nc3ccccc3Cl)sc2c1 5122855 OPALGXPVONARIG-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB Cc1c(C(=O)C(F)(F)F)c(-c2cccs2)nc2ccccc12 15453891 GKVDZYHYEQRCCK-UHFFFAOYSA-N 321.323 5.017 0 40 DKAB Cc1ccc(Cl)cc1NC[C@@H](C)Oc1ccc(Cl)cc1 19738084 QYBASFOIAXFQDK-GFCCVEGCSA-N 310.224 5.181 0 40 DKAB O=C1S/C(=C\Nc2ccc(Cl)c(Cl)c2)c2ccccc21 100391856 YEUQAGMGGOKKBP-ZSOIEALJSA-N 322.216 5.291 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)CCc1ccc(C(C)(C)C)cc1 224039323 QEKUNBTYVQFIRW-UHFFFAOYSA-N 317.517 5.248 0 40 DKAB CC(C)(C)c1ccc([C@@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295491 HXYIHDJRPTVTNQ-JOCHJYFZSA-N 316.444 5.318 0 40 DKAB Cc1ccc(Nc2ccc(Nc3ccc(C)c(C)c3)nn2)cc1C 106166 JILCOEZLCSBKMG-UHFFFAOYSA-N 318.424 5.197 0 40 DKAB Cc1ccc2c(c1)S[C@H](CC(=O)c1ccc(Cl)cc1)S2 5055038 CAZXUOBWPAMAER-MRXNPFEDSA-N 320.866 5.445 0 40 DKAB CCCCCCOc1ccc(C(=O)Nc2cccc(F)c2)cc1 6756364 RUYZPBDHEUXUGK-UHFFFAOYSA-N 315.388 5.037 0 40 DKAB Nc1ccc(OCc2cccc3ccccc23)cc1C(F)(F)F 14630313 DDZREGLMJIGWAF-UHFFFAOYSA-N 317.310 5.020 0 40 DKAB Cc1ccc(SCC(=O)Nc2c(C)cccc2C(C)C)cc1 15186953 FOFHANJXTCCFBL-UHFFFAOYSA-N 313.466 5.158 0 40 DKAB O=C(CCc1ccc(Cl)cc1)Nc1cccc2ccccc12 40995180 UCHXCGWUNKKZJV-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB c1ccc(-c2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1 73639152 FDKIAHGVEKCUJT-UHFFFAOYSA-N 321.379 6.315 0 40 DKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1C 225820730 PFVLYVSZCVKGMB-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB Cc1cc(C)c2oc(C(c3ccccc3)c3ccccc3)nc2c1 226236514 WPOORQBYPCCTKM-UHFFFAOYSA-N 313.400 5.625 0 40 DKAB CC(C)(C)c1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1 226246476 DVGHJMRFQBPPHE-UHFFFAOYSA-N 316.404 5.583 0 40 DKAB CC1=CC(C)(C)Nc2c1cc(Br)c1ccccc21 228929309 MLJGXRMMPAWFDF-UHFFFAOYSA-N 302.215 5.210 0 40 DKAB CCCC[C@@H]([C@@H](O)c1ccccc1)N(CCCC)CCCC 1693426 CYCMCHCNNVCAHO-PMACEKPBSA-N 305.506 5.181 0 40 DKAB ClC(Cl)(Cl)C1=CC2c3ccccc3C1c1ccccc12 1711913 CTLRGNSSQVNVFR-UHFFFAOYSA-N 321.634 5.574 0 40 DKAB CNc1ccccc1C(C)(C)c1cc(-c2cc(C)cc(C)c2)no1 3185931 VRXBFWPQGNDKOG-UHFFFAOYSA-N 320.436 5.326 0 40 DKAB Cc1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)c1C 3348286 KXFPOXWXDHBIJW-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB CCc1ccc2oc(=O)cc(-c3cc4cc(Cl)ccc4o3)c2c1 11869734 BWZAZGQTCQWEHE-UHFFFAOYSA-N 324.763 5.422 0 40 DKAB biogenic O=Cc1ccc(N2c3ccccc3Sc3ccccc32)cc1 32298867 BANPAEPLIQARSI-UHFFFAOYSA-N 303.386 5.434 0 40 DKAB CSc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 363853 VXGNIUJAGWVAAR-UHFFFAOYSA-N 319.429 5.328 0 40 DKAB Cc1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 995246 TVVAPXWDAGSLKS-UHFFFAOYSA-N 315.416 5.156 0 40 DKAB CCCCCc1c(C)c2ccc(OCCCC)cc2oc1=O 4109581 KIPHYMLHHBVMQK-UHFFFAOYSA-N 302.414 5.013 0 40 DKAB Cc1ccc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)cc1 4700664 LKVQRCSJJWIPHU-HMMYKYKNSA-N 311.384 5.214 0 40 DKAB Oc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1 7745821 PRTMFRKLQMZFJS-MDWZMJQESA-N 313.356 5.371 0 40 DKAB CC(C)CCNCc1ccc(OCc2ccccc2Cl)cc1 13724096 CQEDEMFOKXYDKR-UHFFFAOYSA-N 317.860 5.055 0 40 DKAB Cc1cc(C)cc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1 16269213 QBFCRFZUYCUDFU-UHFFFAOYSA-N 315.372 5.455 0 40 DKAB CCCCOc1ccc(CNc2cccc(Cl)c2Cl)cc1 19737955 VYTKMFCBQWUVKX-UHFFFAOYSA-N 324.251 5.784 0 40 DKAB C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)s1 32968939 QZUPWPLPLIXYPY-GFCCVEGCSA-N 319.857 5.083 0 40 DKAB CCc1ccccc1NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1 33778543 FBIQAGXXTVXZLN-UHFFFAOYSA-N 319.404 5.378 0 40 DKAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1C 59351086 HTSMAOWCCVKYDA-LBPRGKRZSA-N 322.235 5.101 0 40 DKAB Fc1cc(F)cc(SCc2ccccc2Br)c1 95733599 SLTMSNYYQYEPOS-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CC(C)C[C@@H](C)OB(O[C@H](C)CC(C)C)O[C@H](C)CC(C)C 263592906 ARFPYOUWHGVCEE-KZNAEPCWSA-N 314.319 5.325 0 40 DKAB CC(=O)c1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1 303347 LBNKQGYYGRTRRD-UHFFFAOYSA-N 304.393 5.106 0 40 DKAB Cc1ccc([C@@H]2C[C@@H](c3ccccc3)c3ccccc3O2)cc1 1023958 OZJYCMJBTAEUDQ-UNMCSNQZSA-N 300.401 5.651 0 40 DKAB CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 5227522 QRRJQHVSHGOFLL-GMSFPVLESA-N 318.501 5.351 0 40 DKAB Cc1c(Cl)cccc1NCc1ccc(OCCC(C)C)cc1 19737808 WMCWGSBZDVGXLM-UHFFFAOYSA-N 317.860 5.685 0 40 DKAB Cc1ccnc(Nc2nc(-c3ccc(F)c(C)c3)c(C)s2)c1 67322023 DRZOVUMOVNYKTN-UHFFFAOYSA-N 313.401 5.013 0 40 DKAB Cc1cc(OC(=O)c2cc(Cl)cc(Cl)c2)cc(C(C)C)c1 3329367 MAVFVTNQDODYED-UHFFFAOYSA-N 323.219 5.644 0 40 DKAB Fc1cccc(/C=C/c2nc3c(ccc4ccccc43)s2)c1 5559519 KUZNAWVMNWBFPJ-DHZHZOJOSA-N 305.377 5.759 0 40 DKAB COc1cc2ccccc2cc1C(=O)Nc1ccc(C(C)C)cc1 6372542 YYCQJVTWBAFQNS-UHFFFAOYSA-N 319.404 5.224 0 40 DKAB c1ccc2c(c1)-c1ccccc1C2C12CC3CC(CC(C3)C1)C2 51139386 SUZNKFLVECIVLI-UHFFFAOYSA-N 300.445 6.015 0 40 DKAB Cc1ccc(C(=O)N(C2CC2)[C@@H](C)c2ccc(Cl)cc2)s1 58700131 JJLJFXSKXDDCIG-LBPRGKRZSA-N 319.857 5.076 0 40 DKAB FC(F)(F)c1cc(Br)c2ccccc2c1Cl 95611728 XBMSGRBWXDVNEB-UHFFFAOYSA-N 309.512 5.275 0 40 DKAB Fc1ccc(COc2cc(C(F)(F)F)ccc2Cl)cc1 95733733 NIDCKJRNVIVVSC-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB Cc1cc(Cl)ccc1Nc1nc2ccc(Cl)cc2s1 199721740 IELVLMDPVBTFFB-UHFFFAOYSA-N 309.221 5.655 0 40 DKAB Cc1cccc(NCc2ccc(-c3ccc(Cl)cc3)o2)c1C 226239882 DAGXHJNYNAKCCZ-UHFFFAOYSA-N 311.812 5.829 0 40 DKAB CCc1ccc2oc(-c3ccccc3)cc(=NC3CCCC3)c2c1 254523822 VWFWNDYBHYTAJH-UHFFFAOYSA-N 317.432 5.506 0 40 DKAB CCCC[C@H](CC)C(=O)c1sc2ccc(Cl)cc2c1C 575362328 VAQIIWCOAUZNRA-LBPRGKRZSA-N 308.874 6.262 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)Sc1ccc(O)cc1 1560657 FZNPDAMPJYRLMU-UHFFFAOYSA-N 314.193 5.023 0 40 DKAB Clc1cc(-c2ccccc2)c2cc(Br)ccc2n1 2451040 WAWVRHKYLZQKQR-UHFFFAOYSA-N 318.601 5.318 0 40 DKAB Cc1cccc(C)c1NC(=S)Nc1cccc2ccccc12 3279303 BSDLDRKLOVAVPT-UHFFFAOYSA-N 306.434 5.266 0 40 DKAB CCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 6880919 PHMXRZYWDIQLJY-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB C/C1=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC1 15154124 SSBZLMMXFQMHDP-LRQRMEBUSA-N 306.490 5.168 0 40 DKAB CC[C@H](C)c1ccccc1O[C@H](C)CNc1cc(C)cc(C)c1 19737763 LVBPBHSCRNCHOO-ZWKOTPCHSA-N 311.469 5.696 0 40 DKAB Cc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)c(C)s1 23912394 QLSQSJINDARRRC-CYBMUJFWSA-N 309.434 5.009 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1 226295508 YGOAFRAXBODQRK-UHFFFAOYSA-N 314.428 5.467 0 40 DKAB Cc1ccccc1OC(=O)c1ccc(-c2ccccc2Cl)o1 365932 UUJNVAXNSFKAEB-UHFFFAOYSA-N 312.752 5.128 0 40 DKAB Cc1ccc(C)c(OC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 1006399 YEOSCIIDZDCDGN-KRWDZBQOSA-N 310.437 5.211 0 40 DKAB Cc1ccc2sc(Nc3ccc(Cl)c(Cl)c3)nc2c1C 3336566 SRLIGBBLGUMWLW-UHFFFAOYSA-N 323.248 5.964 0 40 DKAB Cc1ccc(-c2csc3ncnc(NC4CCCC4)c23)cc1 3370744 NLNGXAHWBMHUDP-UHFFFAOYSA-N 309.438 5.021 0 40 DKAB O=C(Nc1ccccc1Cl)c1sccc1-c1ccccc1 3402597 SMVQXTGKGZVRCN-UHFFFAOYSA-N 313.809 5.321 0 40 DKAB CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 4684255 BTAURFWABMSODR-SUPRNMTFSA-N 304.474 5.286 0 40 DKAB CCCOc1ccccc1C(=O)Nc1cccc(Cl)c1Cl 14036511 UQZQHXQBPYVZBO-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB Cc1cccc(-c2cc(Nc3ccccc3Cl)nc(C)n2)c1 15859103 OAEZFCJBAVRTEN-UHFFFAOYSA-N 309.800 5.157 0 40 DKAB Clc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 107030202 HRYXFIYXNUJIDP-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Cc1cccc(NC(=O)CCc2ccc(Cl)cc2Cl)c1C 225367780 CVOBVGNFIMDZIU-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3cccc(Cl)c3)c2c1 71830 WKSBUWNGVPICHR-UHFFFAOYSA-N 312.800 5.339 0 40 DKAB CC1(C)CCCCCC[C@H]2C[C@@H]2CCCCCC(C)(C)C1=O 5538556 APFUKGAGJOUSBI-ROUUACIJSA-N 306.534 6.549 0 40 DKAB CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1 8812502 RQZNTKKDONSPRU-UHFFFAOYSA-N 324.449 5.326 0 40 DKAB Cc1cc(C)c(NC(=O)C[C@@H](C)c2ccccc2)c(Cl)c1 12757465 IKUHJMPLPOTNOB-CYBMUJFWSA-N 301.817 5.089 0 40 DKAB C(=C\c1ccccc1)\C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 32285819 VCDHRDBQAPBSAF-AXESWEIFSA-N 324.427 5.707 0 40 DKAB Cc1cc(Nc2ccccc2Br)c2ccccc2n1 40400777 LHQSHECERQQKTD-UHFFFAOYSA-N 313.198 5.049 0 40 DKAB Clc1ccc(Cl)c(-c2nc3c(Cl)cccc3s2)c1 45920945 HXIQYPCTNWCXSJ-UHFFFAOYSA-N 314.624 5.924 0 40 DKAB Cc1cc2nc(-c3cccc4c(Cl)cccc34)[nH]c2cc1C 70461589 IOLVWHHAJZGARS-UHFFFAOYSA-N 306.796 5.653 0 40 DKAB CCCCN1CCCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214103 CDNMNGCGCOQZKF-IBGZPJMESA-N 309.457 5.152 0 40 DKAB O=C(Cc1cccc(Cl)c1)Nc1ccccc1-c1ccccc1 224654717 CQAOCUZCIZIHGR-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 1017014 KSQOMBXMLRGYCF-OAHLLOKOSA-N 309.453 5.750 0 40 DKAB Brc1cccc(-c2ccc3c4ccccc4cc-3o2)c1 4452679 MTFCBDWYOPRAGX-UHFFFAOYSA-N 323.189 5.967 0 40 DKAB Nc1cc2c(cc1/C=C\c1ccccc1)C[C@@H](c1ccccc1)N2 4701131 OITGCMABNQUAFL-GMGKOPGTSA-N 312.416 5.149 0 40 DKAB Clc1ccccc1-n1ncc2c1/C(=C/c1ccccc1)CC2 5786483 LLCSPGONKIHNPU-NTCAYCPXSA-N 306.796 5.013 0 40 DKAB CCc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1 7141291 GMJLXZUAKMDIQY-KPKJPENVSA-N 309.409 5.682 0 40 DKAB CCc1cccc(CC)c1NC(=O)CCc1ccc(C(C)C)cc1 10361810 PYCOXLMSSBUZIG-UHFFFAOYSA-N 323.480 5.506 0 40 DKAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc2ccccc2c1 13405868 SAWBTXMXQDTWAR-XPGWFJOJSA-N 310.437 5.457 0 40 DKAB biogenic CCCC1CCC(c2ccc(-c3ccc(CC)cc3)cc2)CC1 66351969 DOALOUQODWWGEZ-UHFFFAOYSA-N 306.493 6.990 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1 335671 IWJOHMXXMUDYEX-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB O=C(Nc1cccc(Cl)c1)c1cccc(Oc2ccccc2)c1 2630182 VHCMSOXBZOXLAG-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB O=C(CCC1CCCCC1)n1c2ccccc2c2ccccc21 2683929 XXICVWVLQKZHRE-UHFFFAOYSA-N 305.421 5.795 0 40 DKAB COc1ccc(-c2nc(Nc3c(C)cccc3C)sc2C)cc1 4663295 ACBIWSMPJXZYJH-UHFFFAOYSA-N 324.449 5.488 0 40 DKAB Cc1ccc(Nc2nc(CSC3CCCC3)cs2)cc1 5186987 JHYQHPKURXNOSE-UHFFFAOYSA-N 304.484 5.371 0 40 DKAB Cc1ccc2c(C)cc(Sc3nc4ccccc4s3)nc2c1 6584227 SEJHONQGUNIHTE-UHFFFAOYSA-N 322.458 5.613 0 40 DKAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc2ccccc2c1 16778086 OSSPHFYPEKJPHN-SFHVURJKSA-N 321.445 5.051 0 40 DKAB Cc1c(C)c(C)c(COC(=O)c2ccccc2N=[N+]=[N-])c(C)c1C 33374078 AQZHCBQFFNTPOP-UHFFFAOYSA-N 323.396 5.528 0 40 DKAB CCc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 44844818 PKHWWVCJFLSHLV-UHFFFAOYSA-N 309.196 5.200 0 40 DKAB Cc1cc(C)c2oc(Nc3nc4c(C)cccc4s3)nc2c1 57352859 QJVNZYKGQLYIFQ-UHFFFAOYSA-N 309.394 5.106 0 40 DKAB CC(C)N1CCCC[C@@H]1c1cccnc1Sc1ccccc1 72217681 OTMFRQKNLNEGHD-GOSISDBHSA-N 312.482 5.168 0 40 DKAB O=C(NC1CCCCCCC1)/C(=C/c1ccco1)c1ccccc1 408575214 HHRBNQWEIJFIDE-CAPFRKAQSA-N 323.436 5.049 0 40 DKAB Cc1cc(OC(=O)c2cccc(F)c2)c(C(C)C)cc1Cl 363393 NIXADBJUHGXYGX-UHFFFAOYSA-N 306.764 5.130 0 40 DKAB O=C(N[C@@H]1CCCC[C@@H]1C1CCCCC1)c1ccc(Cl)cc1 1599583 FMLXUOFMGWLFAI-QZTJIDSGSA-N 319.876 5.209 0 40 DKAB Clc1ccc(SC=C(c2ccccc2)c2ccccc2)cc1 4114502 HLRALTSUDLHAGO-UHFFFAOYSA-N 322.860 6.522 0 40 DKAB OC1(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 4900490 FQDVKBMDOKJCGL-TWHOJGMMSA-N 304.861 5.154 0 40 DKAB CC(C)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 7504983 QYPBEGDILHGTTR-UHFFFAOYSA-N 322.452 5.053 0 40 DKAB Cc1ccc(CCC(=O)Nc2ccccc2-c2ccccc2)cc1 10433810 FSKBALXBDZZYMQ-UHFFFAOYSA-N 315.416 5.233 0 40 DKAB CCc1c(Br)cccc1SCc1ccccc1 97758548 JCPOWISQIZSUQY-UHFFFAOYSA-N 307.256 5.304 0 40 DKAB CC(C)(C)CC(C)(C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 223383691 JICZDRWQVRJNTC-SDNWHVSQSA-N 315.501 5.328 0 40 DKAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1 258668 QRZYHVJTURZZNN-UHFFFAOYSA-N 315.294 5.111 0 40 DKAB Cc1ccn2c(NC3CCCCC3)c(-c3cccs3)nc2c1 319925 BUADGQLRQAIABQ-UHFFFAOYSA-N 311.454 5.116 0 40 DKAB Cc1ccc(-c2nn(-c3ccccc3)c3nc(C)cc(C)c23)cc1 382140 NSJAYWGKISYFCX-UHFFFAOYSA-N 313.404 5.013 0 40 DKAB FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 1532214 QLKDMIUEWFNEPV-UHFFFAOYSA-N 323.916 5.195 0 40 DKAB in-vitro Cc1nc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2s1 3066779 HAGUPMMBHKBLOH-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc2ccccc2c1 6308193 QLWVBJJEZYGYSW-OAHLLOKOSA-N 303.405 5.606 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc2ccccc12 6554909 XZHWICVBNMJSEQ-OAHLLOKOSA-N 303.405 5.606 0 40 DKAB Clc1ccccc1CNC1c2ccccc2-c2ccccc21 7387533 PEDBMOLSFMZXJX-UHFFFAOYSA-N 305.808 5.200 0 40 DKAB Nc1cc(C(F)(F)F)ccc1OCc1cccc2ccccc12 14629455 PVQHOITUTHDXSK-UHFFFAOYSA-N 317.310 5.020 0 40 DKAB Cc1ccccc1[C@@H]1CCCN1Cc1coc(-c2cccs2)n1 48286107 IUIXRXBXIBNAGF-KRWDZBQOSA-N 324.449 5.049 0 40 DKAB CCOc1ccc/c(=N\c2cc(C)cc(C)c2)c2c(C)oc(C)c12 95482110 IVHUVJYOGCYPAT-RELWKKBWSA-N 321.420 5.298 0 40 DKAB C[C@H]1CC2=C[C@@]3(C)C[C@H](C)C[C@]4(C3)Nc3ccccc3C(=C24)C1 102632034 IIDFHBKXXCSCAY-ZYNNUQKQSA-N 305.465 5.801 0 40 DKAB CC[C@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccccc1C 225755897 BXESZOHAYSTZHE-SFHVURJKSA-N 312.482 5.050 0 40 DKAB Cc1cc(C)cc(-c2nc3cc(-n4cccc4)cc(C)c3o2)c1 226246697 ZZAALHKJPQTWBK-UHFFFAOYSA-N 302.377 5.211 0 40 DKAB Fc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 256521 UDTBCTBYTUDBRA-UHFFFAOYSA-N 300.336 5.103 0 40 DKAB c1ccc(-c2nnc(SCc3cccc4ccccc34)o2)cc1 574217 NTOYOLXMPNABJN-UHFFFAOYSA-N 318.401 5.182 0 40 DKAB CC1CCN(Cc2c(-c3ccccc3)n(C)c3ccccc23)CC1 1237735 LFBHACQGVVYZGA-UHFFFAOYSA-N 318.464 5.077 0 40 DKAB Cl/C(=C/c1ccc(Cl)cc1)c1ccc2ccccc2n1 6590004 ZTLBQJQDPKEWCF-RVDMUPIBSA-N 300.188 5.625 0 40 DKAB Fc1c(F)c(F)c(/C=C/c2ccc3ccccc3n2)c(F)c1F 6831189 VHNORSPIJRBFFP-BQYQJAHWSA-N 321.248 5.101 0 40 DKAB Clc1cccc(Cl)c1[C@H]1SCc2nc3ccccc3n21 12942666 NHXWVKNHPDSLDA-OAHLLOKOSA-N 321.232 5.137 0 40 DKAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2cccc(Cl)c2)c1 13931182 WMAMRHAIZAVWNK-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB O=C(Sc1nc2ccccc2o1)c1ccc(Cl)cc1Cl 28294302 GGTNPONESXMAPE-UHFFFAOYSA-N 324.188 5.067 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 71326231 ZYIQAQOGOBKWMW-UHFFFAOYSA-N 312.482 5.742 0 40 DKAB CCOc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 89065156 AQJBSSQOTAABQQ-UHFFFAOYSA-N 304.802 5.092 0 40 DKAB Cc1cc(Cl)cc2c(O)c(-c3ccccc3)c(Cl)nc12 158309 NZDMNCGDGMGVAH-UHFFFAOYSA-N 304.176 5.223 0 40 DKAB COc1ccc2cccc(C(=N)c3ccc(C)c4c3CCC4)c2c1 1618242 IVNBNEPYOUIZOL-UHFFFAOYSA-N 315.416 5.062 0 40 DKAB CC1(C)c2sc3ccccc3c2Oc2c1sc1ccccc21 2141475 KXPHTAGAOANWDX-UHFFFAOYSA-N 322.454 6.548 0 40 DKAB Cc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)cc1 6645743 UTROCEUESDNDLV-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB CCCc1cc(-c2nc(-c3ccc(C)c(C)c3)cs2)ccn1 8040398 SWPGWICLRLMZRH-UHFFFAOYSA-N 308.450 5.441 0 40 DKAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2s1 14077647 ORZPMZYOTISKSB-UHFFFAOYSA-N 321.323 5.172 0 40 DKAB FC1(F)C(F)(F)[C@@](F)(c2ccccc2)[C@]1(F)c1ccccc1 64220282 LQSQCBMUGJZDHV-ZIAGYGMSSA-N 316.244 5.001 0 40 DKAB O=C(O)c1sccc1SCc1cccc(Cl)c1Cl 73140446 IMNZYJADHDSLID-UHFFFAOYSA-N 319.234 5.045 0 40 DKAB Brc1ccc(C(c2ccccc2)c2ccccc2)cc1 79465604 ZKBJZZPVVJTVCT-UHFFFAOYSA-N 323.233 5.629 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)c1 80344043 MCGPCYDPBNHLAD-JKSUJKDBSA-N 320.219 5.044 0 40 DKAB CCCC(CCC)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360100 DDNSGIPLTZSBRM-UHFFFAOYSA-N 320.326 5.322 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)C1(c2ccccc2)CCCC1 840940 XBKJQHDBTMVABO-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB Clc1ccc(C2=NO[C@@H]3CCCCCCCCCC[C@@H]23)cc1 3849384 YINZGKCVJZDZIM-QZTJIDSGSA-N 319.876 5.974 0 40 DKAB biogenic Cc1ccc2oc(-c3ccc4ccccc4c3)c(C)c(=O)c2c1 7000503 BKKMEARQHQMDLW-UHFFFAOYSA-N 300.357 5.230 0 40 DKAB CCCCNCc1c(OCc2ccccc2)ccc2ccccc12 7261615 XNHLPDWWDWHKOT-UHFFFAOYSA-N 319.448 5.309 0 40 DKAB Cc1sc2ncnc(N[C@H](C)c3cc4ccccc4o3)c2c1C 7469309 XBPVFOXWMKJDBB-LLVKDONJSA-N 323.421 5.227 0 40 DKAB Clc1ccccc1/C=C/c1nnc(-c2ccccc2Cl)o1 8306485 DPZRWBAUAQUAKL-MDZDMXLPSA-N 317.175 5.214 0 40 DKAB Cc1ccc(-c2cc(Cl)nc(-c3ccc(Cl)cc3)n2)cc1 78401180 KQFKDTXCWDLYFW-UHFFFAOYSA-N 315.203 5.426 0 40 DKAB CC[C@H](C)C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C 102673209 HEEKRNSCYDQQRX-FCEWJHQRSA-N 322.452 5.011 0 40 DKAB c1ccc2c(-c3nc4cc(-n5cccc5)ccc4o3)cccc2c1 226246772 RKCCKNAJHVWNIB-UHFFFAOYSA-N 310.356 5.439 0 40 DKAB CC1=CC(C)(C)N(Cc2ccc(Cl)cc2)c2cc(C)ccc21 2274910 KZVKXMMBZUXPKF-UHFFFAOYSA-N 311.856 5.851 0 40 DKAB Cc1ccc([C@H](CCN[C@@H](C)c2ccccc2)c2ccco2)cc1 4041036 AYTJUZWKPKBBCT-RXVVDRJESA-N 319.448 5.461 0 40 DKAB biogenic CC(C)c1ccc(NC(=S)Nc2ccc3ccccc3c2)cc1 5559550 LCXZXHYISWLAOO-UHFFFAOYSA-N 320.461 5.772 0 40 DKAB CCCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 5671942 HBSYDTPENRJEOQ-UHFFFAOYSA-N 324.207 5.035 0 40 DKAB CC(C)CNCc1c(OCc2ccccc2)ccc2ccccc12 6883524 WCRMNDUSNKQPMX-UHFFFAOYSA-N 319.448 5.164 0 40 DKAB CCCCCNCc1ccccc1OCc1ccccc1Cl 7261356 LEBAPIIUZHLIOF-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB CCCNCc1c(C)n(CCC)c2ccc(O[C@@H](C)CC)cc12 223767685 VSOAKFKEYJXFNR-HNNXBMFYSA-N 316.489 5.037 0 40 DKAB S=c1sc2c(s1)S[C@@H]1Cc3ccccc3[C@@H]1S2 32522 LSWOMCSQNWUWRK-BDAKNGLRSA-N 312.531 5.403 0 40 DKAB CCCCCc1onc(-c2noc(CCCCC)c2C)c1C 1588242 RWYMOQGEKFRHPY-UHFFFAOYSA-N 304.434 5.412 0 40 DKAB c1ccc2c(c1)C[C@@H]1C3c4ccccc4C(c4ccccc43)[C@H]1C2 1673083 YGQJKXWPJHZTQU-WOLZVPSQSA-N 308.424 5.309 0 40 DKAB CCOc1ccc(C2(c3ccc(Cl)cc3)CCCC2)cc1 3066365 AYFABBOROYFLJT-UHFFFAOYSA-N 300.829 5.599 0 40 DKAB Clc1ccc(Nc2nnc(-c3cccc4ccccc34)[nH]2)cc1 8903571 UUYFEUFWNUPVMN-UHFFFAOYSA-N 320.783 5.022 0 40 DKAB CCCCCCSC1=NC2(CCCCC2)[C@@H]2CCCC[C@@H]2O1 12321501 XGFWQBFEUAVYLG-SJORKVTESA-N 323.546 5.948 0 40 DKAB CCCN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217260 FTNOZWAYCKUFMF-SFHVURJKSA-N 318.530 5.443 0 40 DKAB O=Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 453521 AELGVOWBYZGSGF-UHFFFAOYSA-N 315.583 5.038 0 40 DKAB C1=C[C@H](c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=C1 1664287 RMDLUIZGEHWDEJ-VWNXMTODSA-N 308.424 6.207 0 40 DKAB CCc1nc(SC)c2c(n1)-c1ccccc1CC21CCCCC1 2217248 DVZANOASDUKGHX-UHFFFAOYSA-N 324.493 5.186 0 40 DKAB Cc1[nH]c2ccccc2c1C(=O)Nc1ccc(C(C)(C)C)cc1 10277682 LIYHBZSAMMUEKM-UHFFFAOYSA-N 306.409 5.026 0 40 DKAB O=C(CCCc1cccs1)Nc1cc(Cl)ccc1Cl 13006541 MXHRJTUZTXSIMN-UHFFFAOYSA-N 314.237 5.016 0 40 DKAB Nc1ccc(Oc2ccccc2Cc2ccccc2)c(Cl)c1 14630050 YOWUQCNFTMEJIX-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]32)C1 67664875 PTHQUKQHVUIFTB-RABCQHRBSA-N 318.501 5.184 0 40 DKAB in-vitro O=C(O)c1ccc(Oc2cccc(Cl)c2Cl)c(Cl)c1 98210221 NAFBPXSORBZBRV-UHFFFAOYSA-N 317.555 5.137 0 40 DKAB in-vitro CCCCC[C@@H]1C[C@H]1C[C@@H]1C[C@H]1CCCCCCCC(=O)O 144565065 CONYTTFKIUJZOF-YRXWBPOGSA-N 308.506 6.044 0 40 DKAB CCC[C@@H](C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 233272300 NJDHRTSSRQTORB-MRVPVSSYSA-N 323.152 5.087 0 40 DKAB CC(C)(C)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 383506 MWXIYJAFHFHGHW-UHFFFAOYSA-N 305.780 5.029 0 40 DKAB CSc1ccccc1CCC(=O)c1ccccc1C(F)(F)F 2516624 NUBHNUHLZXBIHP-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB CCOc1ccccc1Nc1nc(-c2ccc(CC)cc2)cs1 4663332 HQPTVXJBSLTLBJ-UHFFFAOYSA-N 324.449 5.515 0 40 DKAB Cc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1 4813107 PCINWWCBAZYCFD-FOCLMDBBSA-N 324.427 5.563 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(C(C)C)cc1 10332846 WZYSYHCYSNJNRX-UHFFFAOYSA-N 323.480 5.813 0 40 DKAB CCOc1c(Cl)cc(CNc2ccccc2CC)cc1Cl 409115200 JKECMQZKHHPUAT-UHFFFAOYSA-N 324.251 5.567 0 40 DKAB CC1=C(c2ccccc2)[C@@]1(Cc1ccccc1C)c1ccccc1 8385033 HZDDXMSZYMQOIZ-XMMPIXPASA-N 310.440 5.963 0 40 DKAB Cc1ccc2nc(-c3cc(Cl)cc(Cl)c3N)sc2c1 45923410 LTDUEAOYJUAPGJ-UHFFFAOYSA-N 309.221 5.161 0 40 DKAB C[C@@H]1C[C@H]2C=CC=C[C@H]2[C@@H]1[Si](C)(C)[C@@H]1[C@H](C)C[C@@H]2C=CC=C[C@@H]21 299888553 ODRYYHRHEZWIFE-IMWGDMARSA-N 324.584 6.232 0 40 DKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 112509 DMIUYJZQJZEJLF-CQSZACIVSA-N 315.844 5.281 0 40 DKAB Cc1ccc2nc(-c3ccccc3)c(NC3CCCCC3)n2c1 320045 GKTJMZSDLAORQM-UHFFFAOYSA-N 305.425 5.054 0 40 DKAB Brc1ccc(CSc2c[nH]c3ccccc23)cc1 425889 FAKINVGKEGQEQW-UHFFFAOYSA-N 318.239 5.223 0 40 DKAB COc1ccc(-c2nc(Nc3ccc(C)cc3)sc2C)cc1 1509146 LBVXBTNYXSCGPL-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB CC1(C)S[C@H](c2ccccc2)S[C@@H](c2ccccc2)S1 1680268 QRLLCXRATXJUBS-HZPDHXFCSA-N 318.532 6.333 0 40 DKAB Cc1cc(C)cc(-n2c(-c3ccc(Cl)cc3)cnc2S)c1 3888222 IKBGDXVEEFNWOO-UHFFFAOYSA-N 314.841 5.098 0 40 DKAB c1ccc2sc(SCC34CC5CC(CC(C5)C3)C4)nc2c1 5446001 PAMCUGUJCOLQOQ-UHFFFAOYSA-N 315.507 5.605 0 40 DKAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)C(C)C)cc1 8343842 LHYOUMGZMAXKON-UHFFFAOYSA-N 303.789 5.035 0 40 DKAB Cc1ccc2nc(Nc3nc4cc(Cl)ccc4s3)oc2c1 57352920 HEERRAMNSNKTBJ-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB Cc1cccc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)oc12 226044040 QGCOBVNUHXLEHS-UHFFFAOYSA-N 319.282 5.012 0 40 DKAB Cc1ccc2c(c1)[C@H]1O[C@@H](c3ccccc3)CC[C@@H]1C(C)(C)O2 257335659 YLGHYSBBVLINKZ-NLWGTHIKSA-N 308.421 5.375 0 40 DKAB Cc1cccc(NC(=S)Nc2ccccc2C(F)(F)F)c1C 13788668 UPDUSMNHCFEECI-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CN(C(=O)c1cc2sc3ccccc3c2s1)c1ccccc1 14877565 WVRJHVVSMABPQT-UHFFFAOYSA-N 323.442 5.393 0 40 DKAB Fc1ccc(CSCCSCc2ccc(F)cc2)cc1 16401865 HVFCYSYPZUADSM-UHFFFAOYSA-N 310.434 5.131 0 40 DKAB Cc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)oc12 41306693 CBDFVQKOHAHXSY-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB CC(C)CN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217244 BWINUPIHNBLQIE-GOSISDBHSA-N 318.530 5.299 0 40 DKAB C[C@H]1CC2=Nc3ccccc3S[C@@H](c3ccccc3)C2=C(O)C1 102602473 XMPSFRQOZFMUMQ-RBZFPXEDSA-N 321.445 5.848 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccc(OCC)cc1 409114123 CMOSMBGQGXBSDL-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 274092 IGUVJKICKDRMPR-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB Brc1ccccc1-c1ccccc1-c1ccccc1 1673914 YTLIDPYQVRVSCY-UHFFFAOYSA-N 309.206 5.783 0 40 DKAB Cc1cc2oc(=O)cc(-c3oc4ccccc4c3C)c2cc1Cl 2331885 ASSJECLNAMBZIM-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB CC1=C[C@H](C)[C@H](C2OCC3(CO2)[C@@H](C)C=C(C)C[C@H]3C)[C@@H](C)C1 4020801 CXAHWQODSLYXFB-KGMCVZKHSA-N 318.501 5.206 0 40 DKAB CN(N=O)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 4945883 QMMWSPQWOXWZAB-UHFFFAOYSA-N 312.372 5.374 0 40 DKAB CCc1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1 5020406 UTRMWHJZHUTBFI-UHFFFAOYSA-N 318.445 5.216 0 40 DKAB CC[C@@H](C)Oc1ccccc1/C=C1\Sc2ccccc2C1=O 6355893 DNHDTNQWTJFHOP-FDIDITGRSA-N 310.418 5.193 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c(C)c1 8207888 URYJENCHKMZLSA-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB Cc1cccc(C)c1NC(=O)CSc1cccc2ccccc12 32692021 YKRJKBMFBBPDAI-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB Cc1ccc(C)c(NC(=O)/C=C/c2cc3ccc(C)cc3o2)c1 67339724 BIKMFJAGVLURQL-CMDGGOBGSA-N 305.377 5.010 0 40 DKAB c1ccc(-c2c(-c3ccccc3)c3cccn3c3ccccc23)cc1 95869864 FUBWBHSCPVNHME-UHFFFAOYSA-N 319.407 6.427 0 40 DKAB C[C@H]1[C@H](CN2c3ccccc3Sc3ccccc32)C[C@@H](C)N1C 1726188 QQSZFVCXPDARGG-PMPSAXMXSA-N 324.493 5.018 0 40 DKAB CC1=C[C@H](C)C2(COC([C@H]3[C@@H](C)C=C(C)C[C@H]3C)OC2)[C@@H](C)C1 12491221 CXAHWQODSLYXFB-YHFLRGGCSA-N 318.501 5.206 0 40 DKAB Cc1cc(C(=O)O)ccc1N[C@@H](C)c1cc(Cl)ccc1Cl 37120640 CRXPUBPTCBZHOB-JTQLQIEISA-N 324.207 5.173 0 40 DKAB in-vitro Cc1ccn2c(Nc3ccccc3C)c(-c3ccccc3)nc2c1 427539 MGHQJNNQBKBBOH-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB c1ccc(-c2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1 3119152 QVFZUGXSAKTTCU-UHFFFAOYSA-N 313.425 6.144 0 40 DKAB CCSc1ccccc1C(=O)Nc1cccc2ccccc12 7684321 HHGBYCCZVKBXFZ-UHFFFAOYSA-N 307.418 5.204 0 40 DKAB CC1=C[C@H](c2ccccc2)S[C@H]2[C@@H]1C(C)=NN2c1ccccc1 16607186 UQLYKMAHZIEUDT-AABGKKOBSA-N 320.461 5.259 0 40 DKAB Cc1cc(C)c(-c2csc(Nc3ccccc3F)n2)cc1C 67321714 KVAPRZRSSOQAIF-UHFFFAOYSA-N 312.413 5.618 0 40 DKAB 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 118925402 SGEUQNHSMHUUKU-CEGNMAFCSA-N 314.469 5.047 0 40 DKAB CCc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)cc1 226246519 GVLRZIDGEWEHJP-UHFFFAOYSA-N 302.377 5.156 0 40 DKAB CCCCCCc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1 575243127 RYSHHDCZSYVHNA-UHFFFAOYSA-N 308.290 5.190 0 40 DKAB O=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CCCCC1 6224161 SEHMGXWJJVOSSJ-UHFFFAOYSA-N 306.620 5.166 0 40 DKAB C(=C/c1cccs1)\c1nc2cc(-c3ccccc3)ccc2o1 6618527 WSDIMHDZMKWRFU-PKNBQFBNSA-N 303.386 5.727 0 40 DKAB Cc1ccc(CSc2nc(C)c3cc(C)cc(C)c3n2)cc1 19819517 CYBZUAJVZYNXQW-UHFFFAOYSA-N 308.450 5.156 0 40 DKAB CCc1ccccc1NC(=O)Nc1cc(Cl)ccc1Cl 51355975 AXKHASXIUMQZGS-UHFFFAOYSA-N 309.196 5.200 0 40 DKAB Cc1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1C 225322803 GBEWAGLLLWPLLM-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB 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 257345593 CEBZORSAHLSRQW-JMCQKSGCSA-N 304.518 5.416 0 40 DKAB Cc1nc2c3cc(Cl)ccc3n(Cc3ccccc3)c2s1 2330592 NDMVPFXCPIZNME-UHFFFAOYSA-N 312.825 5.261 0 40 DKAB Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1Cl 4724982 MLXIRNQYAPSOIO-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1cccs1 8131219 PWIFLZYABDPYNV-SECBINFHSA-N 321.854 5.107 0 40 DKAB Cc1ccc(C(C)C)c(Oc2ccc(N)cc2C(F)(F)F)c1 14630243 IBFFVBZOCCWYTR-UHFFFAOYSA-N 309.331 5.512 0 40 DKAB c1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@H]3O[C@@H](c4ccccc43)[C@H]12 104231780 BXHAFHPICZYVDS-AUXDGCAESA-N 322.407 5.336 0 40 DKAB C[C@@H]1C2=C(Oc3ccccc3[C@@H]2c2ccccc2)c2ccccc21 3185634 SGVRBPQCPYFTFT-NYHFZMIOSA-N 310.396 5.739 0 40 DKAB Cc1cc(C)c([C@@H](O)[C@@H](C)Sc2ccc(Cl)cc2)cc1C 6561484 UOONKWQQNFVHCU-KDOFPFPSSA-N 320.885 5.479 0 40 DKAB Fc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1 57352433 UBOBVOVIBZRNSR-UHFFFAOYSA-N 303.336 5.225 0 40 DKAB Cc1cc(C)c2oc(-c3ccc(Cl)cc3Cl)cc(=O)c2c1 1788338 UYHXIKPDBQMJIJ-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB Cc1cc(C)c(NC(=O)C2(c3ccccc3)CCCC2)c(C)c1 2512685 ZVFBNTIQSBWWQA-UHFFFAOYSA-N 307.437 5.062 0 40 DKAB CCC[C@@H](C)NC(=O)N1c2ccccc2Sc2ccccc21 4704450 PYEPQMPXPJGBCD-CYBMUJFWSA-N 312.438 5.188 0 40 DKAB Clc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 6585184 BZUKFDXRAKBCTC-UHFFFAOYSA-N 306.217 5.693 0 40 DKAB CC(C)c1ccccc1NC(=O)CCc1ccccc1Cl 10458234 HTMKFCAVSRFYSB-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@]3(CC[C@@]21C)CS3 12654887 DIUZTQQXMLPAQB-QBVVYRNWSA-N 316.554 6.215 0 40 DKAB biogenic c1ccc(-c2[nH]c3ccccc3c2-c2ccc3ccccc3n2)cc1 12970788 NIVXARQOTQJSIR-UHFFFAOYSA-N 320.395 6.050 0 40 DKAB CC(C)CCC[C@@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1 32579202 WTXUJSIUTHPXHG-GFCCVEGCSA-N 316.367 5.042 0 40 DKAB CCCCC/C=C/C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(=O)O 85628917 DBWQSCSXHFNTMO-YDPMDJOLSA-N 320.473 5.428 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C\[C@H](O)CCCC(=O)O 256134420 KGIJOOYOSFUGPC-FPVVLMGXSA-N 320.473 5.188 0 40 DKAB in-vitro CCCCC/C=C/C/C=C\C/C=C/C=C/[C@@H](O)CCCC(=O)O 299888466 KGIJOOYOSFUGPC-CYVJJJPESA-N 320.473 5.188 0 40 DKAB CCCC(CCC)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360424 GXXSDKQCWWRNGE-UHFFFAOYSA-N 306.755 5.758 0 40 DKAB Brc1ccc(OCc2ccccc2)c2ccccc12 1638558 GOORTGQVODJZGU-UHFFFAOYSA-N 313.194 5.181 0 40 DKAB in-vitro CCCCC[C@@H](C)NC(=O)/C=C/c1c(Cl)cccc1Cl 2750623 XKLXWPSJVNVJFZ-HCRIHEDKSA-N 314.256 5.092 0 40 DKAB CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(C(C)C)cc1 5735328 AVOAVGBYWROUJV-UHFFFAOYSA-N 322.452 5.399 0 40 DKAB Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)sc2c1 45923466 MQTOXMPVDWKAQQ-UHFFFAOYSA-N 301.414 5.939 0 40 DKAB Cc1cccc(C)c1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 59477500 KPNMUBDBQORBPM-WYMLVPIESA-N 317.388 5.215 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1Cl 60379 ZEBZAIBNLOFXSC-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB Cc1[nH]c2ccc(C(=O)Nc3ccccc3C(C)C)cc2c1C 6787653 TXBOKJJSFOTLRU-UHFFFAOYSA-N 306.409 5.160 0 40 DKAB c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1 15175181 QRENJSFBDQUTPC-UHFFFAOYSA-N 304.374 5.151 0 40 DKAB Clc1cccc2sc(-c3ccc(-c4ccccc4)cc3)nc12 45920855 UVJJPUYJRAKJMC-UHFFFAOYSA-N 321.832 6.284 0 40 DKAB O=[S@@](Cc1ccc(Cl)s1)Cc1cccc2ccccc12 78290488 DILLEHANCDQBHU-FQEVSTJZSA-N 320.866 5.004 0 40 DKAB Clc1cc(Cl)c(OC(Cl)(Cl)Cl)cc1Cl 95215434 VZKYWFXMSFUTGQ-UHFFFAOYSA-N 314.810 5.353 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@H]2C[C@@H]3CC[C@@H]2C3)c1 101262119 FCWHDSZGWRJEIK-IDHHARJASA-N 307.393 5.201 0 40 DKAB CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12 118928575 UIMCFPFFKWDMST-KUVPCWQVSA-N 300.486 5.545 0 40 DKAB Cc1cc2nc(C(c3ccccc3)c3ccccc3)oc2cc1C 226236500 KEVYIMNQVKWFKJ-UHFFFAOYSA-N 313.400 5.625 0 40 DKAB Cc1ccc(Cl)cc1-c1ccc(-c2cc(Cl)ccc2C)o1 226864917 QYDVWGVIJRRQLV-UHFFFAOYSA-N 317.215 6.537 0 40 DKAB O=C(C[C@H](Sc1ccccc1)c1cccs1)c1ccco1 287565 RHLBDJJJWVVUOQ-KRWDZBQOSA-N 314.431 5.448 0 40 DKAB Cc1ccc(-c2nc(Nc3cc(C)ccc3C)sc2C)cc1 6367307 NPQBBOKOUZZLGR-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB c1csc(COc2ccc(CNC3CCCCCC3)cc2)c1 7524044 QUQDEXVMJVTDHI-UHFFFAOYSA-N 315.482 5.140 0 40 DKAB Clc1ccc(Cl)c(-c2ccc(CNC3CCCC3)o2)c1 7524473 GCNAOYUDFKCYFZ-UHFFFAOYSA-N 310.224 5.286 0 40 DKAB CSc1nc(Nc2ccc(C)cc2C)cc(-c2ccccc2)n1 8614907 KQEXYFDWPTUMJS-UHFFFAOYSA-N 321.449 5.226 0 40 DKAB CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)cc1C 225633662 QZHOPAILCPRZSJ-OAQYLSRUSA-N 321.464 5.063 0 40 DKAB Cc1c(C(=O)Cc2cccs2)sc2ccc(Cl)cc12 575362108 CHPCSGFLICCUJB-UHFFFAOYSA-N 306.839 5.350 0 40 DKAB Cc1cccc(NC(=O)Oc2ccc(Nc3ccccc3)cc2)c1 1739436 YIIFMTZBCNTNSV-UHFFFAOYSA-N 318.376 5.350 0 40 DKAB Cc1ccc(NC(=O)c2sccc2-c2ccc(C)cc2)cc1 5403698 UMNKZZXQFIVKCL-UHFFFAOYSA-N 307.418 5.284 0 40 DKAB CCCCC/C=C/C/C=C/C=C\[C@@H](O)C/C=C\CCCC(=O)O 5978022 NLUNAYAEIJYXRB-XQICFUDJSA-N 320.473 5.188 0 40 DKAB CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 10338515 YVWLMKDUPIHAHL-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)n1ccc2ccccc21 16545096 NWMXROCKTLVLGA-UHFFFAOYSA-N 305.164 5.028 0 40 DKAB Fc1ccccc1/C=C\c1ccc(/C=C/c2ccccc2F)nn1 17324633 FTUZKCRQBSPNPS-DSOJMZEYSA-N 320.342 5.096 0 40 DKAB CC[C@@H](CNC1CCCCC1)Oc1ccccc1[C@H](C)CC 19737929 LZOMMCGEERXUJD-AEFFLSMTSA-N 303.490 5.280 0 40 DKAB Cc1cc(C)c2nc(-c3cccc(Cl)c3Cl)sc2c1 73635585 SRIKZUCBCZTEGH-UHFFFAOYSA-N 308.233 5.887 0 40 DKAB Clc1cc(Br)ccc1-n1ccc2ccccc21 95915869 QRRFEWOOYFBTJA-UHFFFAOYSA-N 306.590 5.046 0 40 DKAB CC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 409195978 LTQDPLHVJUSGQD-UHFFFAOYSA-N 318.203 5.199 0 40 DKAB Cc1c(-c2ccccc2)c(=O)oc2c(Cl)cc(Cl)cc12 57990 HUDLYTJSLKPANB-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic C1CSCCSCCCS[C@@H]2CCCC[C@H]2SC1 5566933 FXFGLYRNCVPDND-ZIAGYGMSSA-N 322.630 5.024 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 16243476 LDWLAHWCZNEDFC-UHFFFAOYSA-N 304.846 5.272 0 40 DKAB O=C(/C=C\c1ccccc1)N(C1CCCCC1)C1CCCCC1 17313349 FOKZJALMFBFBJA-MSUUIHNZSA-N 311.469 5.194 0 40 DKAB c1ccc(SCc2c(-c3ccccc3)nc3sccn23)cc1 24754536 ZAIACAIDUPELRC-UHFFFAOYSA-N 322.458 5.355 0 40 DKAB Cc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1 1274244 LJXGPGNSBKNLII-UHFFFAOYSA-N 317.417 5.410 0 40 DKAB Fc1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1 5750756 UZTVOFGRXZOKNM-UHFFFAOYSA-N 322.364 5.290 0 40 DKAB c1ccc(Nc2ccc(Oc3ncnc4ccccc34)cc2)cc1 24057154 YFGPMIQYFPQSOB-UHFFFAOYSA-N 313.360 5.166 0 40 DKAB Cc1ccc(-c2ncc(Sc3ccc(Cl)cc3)o2)cc1 35681818 GSDAJABQHIAQLJ-UHFFFAOYSA-N 301.798 5.455 0 40 DKAB C[C@@H]1C(c2ccccc2C(=O)c2ccccc2)=Nc2ccccc21 38337704 PCBYYMMWJVZRJG-HNNXBMFYSA-N 311.384 5.156 0 40 DKAB CC[C@H](CCC(C)C)O[PH](=O)O[C@H](CC)CCC(C)C 150467428 AOGDGBDCEHHXEN-HZPDHXFCSA-N 306.427 5.839 0 40 DKAB CCCOc1ccc(NC(=O)C2(C)CCCC2)c2ccccc12 225788465 MBHRJKGGCYDVTH-UHFFFAOYSA-N 311.425 5.147 0 40 DKAB CCCCC[C@@H](C)NC(=O)C1c2ccccc2Oc2ccccc21 2086472 YHMPQXDBWAFMDZ-OAHLLOKOSA-N 323.436 5.009 0 40 DKAB c1ccc(Sc2ncccc2-c2nc3ccccc3s2)cc1 3134294 IRPHSAPDMLPBOP-UHFFFAOYSA-N 320.442 5.510 0 40 DKAB Cc1cccc(C)c1NC(=O)CCc1ccc(C(C)(C)C)cc1 10330454 DKRSBPAJZUCIDR-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB Clc1cccc(Nc2nc3c(s2)CCc2ccccc2-3)c1 38710969 SRRIMMFXRIPRMH-UHFFFAOYSA-N 312.825 5.306 0 40 DKAB CCC(CC)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575360707 HAYWPSPCCICSFP-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB Cc1cccc(CNc2ccc(OCCc3ccccc3)cc2)c1 19738282 YKLBZHNWAKUELA-UHFFFAOYSA-N 317.432 5.229 0 40 DKAB C(/C=C\C=C/c1ccc2ccccc2n1)=C/C=C\c1ccccc1 31613951 VEOJJIMOCNUSEZ-QXEFGSRHSA-N 309.412 6.074 0 40 DKAB Cc1ccc(NC(=O)Nc2cccc(C(C)C)c2)cc1Cl 44845086 MOTJPPYJJVSUGF-UHFFFAOYSA-N 302.805 5.416 0 40 DKAB C[C@]12N=N[C@@](c3ccccc3)([C@H]3C=C[C@H]31)[C@@]2(C)Cc1ccccc1 104283404 UCDRWGDSOBDMDD-FXTUREPZSA-N 314.432 5.171 0 40 DKAB CCc1ccc(CNC(=S)c2ccc(C(C)(C)C)cc2)cc1 408571369 ALZCWEACZFQKHM-UHFFFAOYSA-N 311.494 5.012 0 40 DKAB Fc1ccc(-c2nc3ccccc3[nH]2)cc1Oc1ccccc1 584904544 XXWOAWDOGLNVSO-UHFFFAOYSA-N 304.324 5.161 0 40 DKAB O=C(Nc1ccccc1)N1c2ccccc2S[C@@H]1c1ccco1 1574659 DHYIHAGZEUCINU-QGZVFWFLSA-N 322.389 5.123 0 40 DKAB CSc1ccc(CCC(=O)c2ccc(C(F)(F)F)cc2)cc1 2516675 ZVQYTGWLOAASAS-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB CCc1cc2c(cc1[C@]1(C)OC[C@H](C)O1)C(C)(C)CCC2(C)C 4603276 AFHKRIKNYGXSJZ-LHSJRXKWSA-N 316.485 5.206 0 40 DKAB CSc1cccc2sc(Nc3cccc(C)c3C)nc12 5087657 HZPUCBYMGUWYAT-UHFFFAOYSA-N 300.452 5.379 0 40 DKAB C[C@@H](Nc1nc(-c2ccsc2)nc2ccccc12)c1ccco1 12727880 UNWFRBPISFKQQS-GFCCVEGCSA-N 321.405 5.124 0 40 DKAB CCc1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cs1 36613095 HVIIPPHHPQMCGS-CYBMUJFWSA-N 315.482 5.099 0 40 DKAB CC[C@H](C)Nc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72213550 JFGUDXOVPXAJJQ-PXNSSMCTSA-N 323.484 5.019 0 40 DKAB Cc1ccccc1NC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80344062 CKLOHSNFUURJHC-CABCVRRESA-N 320.219 5.044 0 40 DKAB CCCCCN(CCCCC)c1ccc(Br)cc1 95915763 FCGPDFZXEHWBJK-UHFFFAOYSA-N 312.295 5.636 0 40 DKAB Cc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1 107028348 GCXVVACDJTZBKF-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Clc1cc(Br)ccc1OC1CCCCCC1 309353704 GHYNIQGVUQDVNH-UHFFFAOYSA-N 303.627 5.204 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)CCC[C@@H]32)C1 2049238415 QJHPWKSKVITBLP-YGIASRBBSA-N 302.502 5.624 0 40 DKAB Clc1ccc(-c2nnsc2SCc2ccccc2)cc1 3118878 AKOLVTAMCWOGHR-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)OC 3875929 XKGDWZQXVZSXAO-HGZMWJMZSA-N 312.494 5.168 0 40 DKAB Clc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1 5010888 YDSKKNWLDQNTTA-UHFFFAOYSA-N 314.215 5.569 0 40 DKAB c1ccc(-n2c(-c3cccc4ccccc34)nc3ccccc32)cc1 38863299 MAKXGWFYKMRQEK-UHFFFAOYSA-N 320.395 5.846 0 40 DKAB CC[C@@](c1ccccc1)(C(C)C)[C@@](CC)(c1ccccc1)C(C)C 90413656 OUKXKBMBVJBFBN-PSWAGMNNSA-N 322.536 6.994 0 40 DKAB CCOc1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1 95917327 AIENOXOWUDIYQM-UHFFFAOYSA-N 318.372 5.109 0 40 DKAB CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 118925399 OUQAOFHLROPETD-KPKYYQPRSA-N 316.485 5.476 0 40 DKAB Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1F 142578594 MSHIDQUVKSVGML-UHFFFAOYSA-N 306.205 5.223 0 40 DKAB Cc1cccc(CSCC(=O)Nc2cccc3ccccc23)c1 222735074 GLXXBJPARQOJLT-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB Cc1ccc(COc2ccccc2CNc2ccccc2C)cc1 409114771 JFIGGAVVQQLNCI-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@H](c3ccccc3F)CC(O)=C12 4945068 JTPWFJZPOAULFM-ZDUSSCGKSA-N 320.367 5.394 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 6757026 HGDRATYEPIQUKT-SNVBAGLBSA-N 321.770 5.514 0 40 DKAB Fc1ccccc1-c1ccc(CNCc2ccccc2Cl)o1 7524300 FXYHHGLBLDODQQ-UHFFFAOYSA-N 315.775 5.029 0 40 DKAB c1ccc(-c2csc(SCc3nc4ccccc4o3)n2)cc1 8362578 BLJWCAKUSZYOAN-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB c1csc(CNc2ccc(NCc3cccs3)cc2)c1 134496 SKVPLQJGCJHPGZ-UHFFFAOYSA-N 300.452 5.034 0 40 DKAB Cc1c(CC=C(Cl)Cl)c(Cl)nc2c(C)cccc12 495023 QEPROVPCFUHAKG-UHFFFAOYSA-N 300.616 5.367 0 40 DKAB Cc1cc(C)c(NC(=O)/C=C/c2ccccc2Cl)c(Cl)c1 1986186 PXYMJXJOXXWFOJ-BQYQJAHWSA-N 320.219 5.262 0 40 DKAB CCc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 5878502 RWGWZYKZGWEBCG-CSKARUKUSA-N 320.219 5.208 0 40 DKAB CC[C@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccc(C)cc1 7559116 OFPZSRPPEDMZQV-SFHVURJKSA-N 312.482 5.050 0 40 DKAB Cc1ccc(C(C)C)c(Oc2ccc(N)c(C(F)(F)F)c2)c1 14630390 ZDCVANQPZWYKQH-UHFFFAOYSA-N 309.331 5.512 0 40 DKAB Cc1cc(C)c(NCCOc2cc(C)c(Cl)c(C)c2)c(C)c1 19737710 ZCHIPULMFHNYII-UHFFFAOYSA-N 317.860 5.373 0 40 DKAB CSc1cccc(NC(=S)Nc2cc(Cl)ccc2C)c1 71761384 DKSPBSAFBWYBIY-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB CC(C)CCSc1nc2ccccc2n1CC1CCCCC1 82087086 FWIBKBAOWJUHKR-UHFFFAOYSA-N 316.514 5.755 0 40 DKAB Nc1c(Cl)cc(Cl)cc1-c1c(O)ccc2ccccc12 169800773 NQSYAPOVOUQRTC-UHFFFAOYSA-N 304.176 5.101 0 40 DKAB O=C(CCCCCBr)c1cc(Cl)ccc1Cl 381003090 PLIRJHNONNCCCY-UHFFFAOYSA-N 324.045 5.131 0 40 DKAB c1ccc(-c2nc(CSc3nc4ccccc4o3)cs2)cc1 3182240 PCGIUQIORGXUID-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC(C)(C)CC(=O)Nc1ccc(OCCC2CCCCC2)cc1 12137901 FPZSJQRZVYUWPB-UHFFFAOYSA-N 317.473 5.411 0 40 DKAB CC(C)Sc1ccccc1C(=O)NC1CCCCCCC1 20612935 SZOYPEHFYORGTD-UHFFFAOYSA-N 305.487 5.030 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214220 UZQPMSGOXVNZTF-HXUWFJFHSA-N 323.484 5.033 0 40 DKAB Cc1cc(C)c(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C 223505835 AHNNLGTYOOECQY-SFHVURJKSA-N 309.453 5.028 0 40 DKAB CC(C)(C)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 3388887 YYYAHKTZOOUCOH-UHFFFAOYSA-N 301.242 5.327 0 40 DKAB c1cncc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 3829093 SPMXWAZPSFLJAG-UHFFFAOYSA-N 323.399 5.224 0 40 DKAB CC(C)N(CCOc1ccc(/C=C\c2ccccc2)cc1)C(C)C 4706225 HJVFFLIPTQOMEC-KHPPLWFESA-N 323.480 5.355 0 40 DKAB C[C@@]1(c2ccccc2)CC(c2ccccc2)=NN1c1ccccc1 4828654 XCIHOQHTGRLYFF-QFIPXVFZSA-N 312.416 5.216 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 6440267 HCBSEZIUVOMUKU-OKACTXMXSA-N 321.464 5.975 0 40 DKAB Clc1cccc(Cl)c1N(c1ccccc1)c1ccccc1 72232665 VVFFXWUIRHKWPR-UHFFFAOYSA-N 314.215 6.463 0 40 DKAB CCC[C@H](C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357673 RVFZVERHNUHICA-AWEZNQCLSA-N 300.373 5.024 0 40 DKAB Cc1ccc(C2SCc3cc(C)c(C)cc3CS2)c(O)c1 82160 NIXIEPDUSCDAKH-UHFFFAOYSA-N 316.491 5.496 0 40 DKAB Clc1ccccc1Sc1snnc1-c1ccccc1 3111152 NKMMKLAQWBWLQM-UHFFFAOYSA-N 304.827 5.010 0 40 DKAB Clc1ccc(-c2nc3c(ccc4ccccc43)o2)c(Cl)c1 5518611 WMEGYNUSSIQISO-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB CCCCCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 14257889 UIEOOIQSOQOQMZ-UHFFFAOYSA-N 321.424 5.057 0 40 DKAB CC(C)c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354203 OULSLEFJBCBHMP-UHFFFAOYSA-N 322.330 5.473 0 40 DKAB CC[C@@H](C)Nc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72213439 LFUBPJPQQYSGGT-YLJYHZDGSA-N 323.484 5.019 0 40 DKAB Clc1ccc([C@@H](N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100387982 NILHOUWPRPKWPB-JBCDFXQESA-N 311.856 5.208 0 40 DKAB FC(F)(F)c1cccc(-c2cnn(-c3cccc(Cl)c3)c2)c1 1391981 DRBBDSFEVYADSK-UHFFFAOYSA-N 322.717 5.212 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2 3136209 NLZKOAMOAWOYPB-UHFFFAOYSA-N 321.207 5.126 0 40 DKAB O=C(CSc1ccc(Cl)cc1)c1cc2ccccc2o1 3217765 SIGYINREUOHAET-UHFFFAOYSA-N 302.782 5.061 0 40 DKAB Cc1cccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1 6815754 GFTYOYSQSHGJMZ-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1C 11690498 RXPWRONQSJYZNQ-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1C 51354160 QQDQBSGFHFICRC-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Cc1c(C)n(-c2ccc(Br)c(F)c2)c2ccccc12 95915955 WXQICDZGUWWZMP-UHFFFAOYSA-N 318.189 5.149 0 40 DKAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc2c1CCCC2 98073106 IWNRMWDVIWPQOP-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB CC(C)(C)CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575360256 AFLGMJRRSHXKPZ-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB CCCCCCNCc1ccccc1OCc1ccccc1F 7261090 KFJRMGDSNCDSGL-UHFFFAOYSA-N 315.432 5.075 0 40 DKAB CC(C)(C)c1ccc2oc(Nc3nc4ccccc4s3)nc2c1 57352512 FVEIKBSTSHWFAX-UHFFFAOYSA-N 323.421 5.479 0 40 DKAB Clc1ccc2nc(-c3ccc(-c4ccccc4)cc3)sc2c1 73638574 GIOILYHEWFXPCR-UHFFFAOYSA-N 321.832 6.284 0 40 DKAB CCOc1ccc(-c2nc(-c3cccc(N)c3)sc2C)c(C)c1 85397356 ZVAKWIIARUXEQU-UHFFFAOYSA-N 324.449 5.075 0 40 DKAB CCCCc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1 263584418 SQQXIYYISYFTTC-SAABIXHNSA-N 302.458 5.541 0 40 DKAB O=C(O)CCCCCCCCCCOc1ccc(Cl)cc1 1600682 PIPXCMFVZPDALH-UHFFFAOYSA-N 312.837 5.314 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2cccc(Cl)c2Cl)c1 2517562 VRGQMGWHFVNXAM-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCc1nc2ccccc2n1Cc1c(C)c(C)cc(C)c1C 4317677 DMCRTNNTHOFSKQ-UHFFFAOYSA-N 306.453 5.271 0 40 DKAB CCN(CC)C(=S)S[C@H](C)n1cccc1-c1ccccc1 5452956 SGNXKDBLOHAFAH-CQSZACIVSA-N 318.511 5.034 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 5673978 JLGRXUXBBVMUBN-CYBMUJFWSA-N 301.817 5.414 0 40 DKAB C[C@@H](c1ccccc1)c1ccc(O)c([C@H](C)c2ccccc2)c1 6030427 RCFAHSGZAAFQJH-DLBZAZTESA-N 302.417 5.696 0 40 DKAB biogenic CCCCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1 7842610 MJZDNQDAYWHXDS-UHFFFAOYSA-N 305.780 5.074 0 40 DKAB CCc1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 10357149 RANDWHDIPMOPSX-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC=C2C[C@@H](C(=O)O)CC[C@]21C 13406764 UCINWPUBLZMXTQ-CODJPFMTSA-N 324.464 5.171 0 40 DKAB biogenic CC(C)c1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1 13823318 OBOMJLNZHAAJLZ-IBGZPJMESA-N 324.493 5.174 0 40 DKAB Clc1ccc(-c2cc(-c3ccccn3)nc3ccccc23)cc1 32616747 YGYJOHQACBOJEK-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Cc1cc(C(=O)N(C)c2ccc3ccccc3c2)c(C)n1C(C)C 69101577 ICDYUSXOSJJWTH-UHFFFAOYSA-N 320.436 5.116 0 40 DKAB Cc1ccc(-n2c(-c3ccccc3)cs/c2=N/C(C)(C)C)cc1 103678495 DHKOUVIHFGQKGR-XUTLUUPISA-N 322.477 5.213 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C 118936149 NDOGHGPXASMNSD-SHFIKRAWSA-N 300.486 5.234 0 40 DKAB O=C(Nc1ccccc1F)c1sc2cc(F)ccc2c1Cl 380977 XNTYLWTXQKESGP-UHFFFAOYSA-N 323.751 5.085 0 40 DKAB CC[C@](C/C=C\c1ccccc1)(c1ccccc1)N(C)CC1CC1 4468883 VCZSWYIFCKGTJI-OCUNKTDNSA-N 319.492 5.737 0 40 DKAB C[C@@H](CN1CCCCCCC1)C(c1ccccc1)c1ccccc1 6487196 MPWOHZULKLILMK-FQEVSTJZSA-N 321.508 5.721 0 40 DKAB Cc1ccc2oc(-c3ccc(C(C)C)cc3)c/c(=N/C(C)C)c2c1 18060419 DRPUAZLIUZTBDI-ATJXCDBQSA-N 319.448 5.841 0 40 DKAB Cc1sc(-c2cccc(N)c2)nc1-c1ccc(Cl)cc1 36912323 YZZZRUJJQLJERW-UHFFFAOYSA-N 300.814 5.021 0 40 DKAB O=C(CCc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1 575360982 XRCLWRVSAMRQER-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB CCCCC[C@@H]1C[C@@H](C)[C@@H](CCCC/C=C/C=C(\C)C(=O)O)O1 2061000146 RCBUBXSTGOKHGL-VYLKWAMGSA-N 322.489 5.508 0 40 DKAB Cc1cccc(-c2ccc(OC(=O)c3ccccc3)c(C)c2)c1 991274 PAOGFBGJKUFGHP-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB CCCC[C@H](CC)CC[C@@H](C)OC(=O)c1ccccc1Cl 1586593 ZPPPFTZXSABIGF-CABCVRRESA-N 310.865 5.882 0 40 DKAB CCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1 3108557 FSWZOZXLWVWJAH-UHFFFAOYSA-N 320.467 6.845 0 40 DKAB CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1 4742995 STMCLPOXTRJQKV-UHFFFAOYSA-N 313.377 5.034 0 40 DKAB CC(C)CCNCc1ccc(OCc2ccccc2)c(Cl)c1 13724537 ZSIJMPVRGDAOMY-UHFFFAOYSA-N 317.860 5.055 0 40 DKAB CC[C@H](C)Oc1cccc(NCc2ccccc2OC(C)C)c1 19737565 IFIPFZVRYGLJSQ-INIZCTEOSA-N 313.441 5.263 0 40 DKAB CC(C)=CCC/C(C)=C\CC/C(C)=C/CSc1ncn[nH]1 31261640 QFXNCKFWHATRCH-HEKJOVTRSA-N 305.491 5.316 0 40 DKAB CC(C)c1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1 216868660 PXMVVJWTRLCUBU-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB O=C(CCc1ccccc1)c1cc(Cl)cc(Cl)c1Cl 575361525 OUHGDKQSJWCWLH-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Clc1ccc(CSc2nc3ccccc3[nH]2)cc1Cl 21749 VVYDXXBTEWTQJF-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB CSc1nc2ccccc2n1Cc1c(C)ccc2ccccc12 60901 OBSIKKRJSIFTTM-UHFFFAOYSA-N 318.445 5.268 0 40 DKAB CC(C)=CCOc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 490716 YQAMSUSKOGBUDS-UHFFFAOYSA-N 320.388 5.113 0 40 DKAB biogenic Cc1cc(Sc2cc(C)nc3ccccc23)c2ccccc2n1 539172 XJQHNGJYZZTTRM-UHFFFAOYSA-N 316.429 5.551 0 40 DKAB CCCCCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 4906784 HOFLAUDMELSMSN-UHFFFAOYSA-N 308.381 5.014 0 40 DKAB CCCCc1ccc2nccc(Nc3ccccc3C(=O)O)c2c1 78401548 AKMATBYHKPASGV-UHFFFAOYSA-N 320.392 5.019 0 40 DKAB Cc1sc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2c1C 1291051 XUNIWOGRTYRGMG-UHFFFAOYSA-N 324.236 5.359 0 40 DKAB O=C(Sc1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1 1390813 OZGWEQLJXULAMW-UHFFFAOYSA-N 324.188 5.067 0 40 DKAB Clc1ccc([C@]2(c3ccccc3)Nc3ccccc3S2)cc1 1667217 AZNPGZMUVPIBRY-LJQANCHMSA-N 323.848 5.759 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2069652 ATEOLUXTFOGMAY-SNVBAGLBSA-N 321.770 5.514 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC(F)(F)[C@@]2(C)CCC[C@H]12 5276385 IRLNUQVVZYXTCD-LGAZQOAISA-N 310.428 5.234 0 40 DKAB c1coc(-c2c3c(nc4c2oc2ccccc24)CCSC3)c1 12522880 WSHFLSCVMRIJCJ-UHFFFAOYSA-N 307.374 5.030 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCCC2CCNCC2)cc1 42773152 OLAJMYSYAHLCHM-UHFFFAOYSA-N 317.517 5.169 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@@H]23)cc1C 100038930 YNYJWHKSWOEMFB-KZOZUBAUSA-N 323.480 5.571 0 40 DKAB 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 104200852 QSAPPJOAPWZMLU-HWZLSMPRSA-N 322.448 5.017 0 40 DKAB CC(C)(C)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 169967442 XYMOFXOFCILAIB-UHFFFAOYSA-N 300.405 5.681 0 40 DKAB CC[C@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2C(C)C 223771132 JQMQBIQXARVXDL-HNNXBMFYSA-N 316.489 5.206 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C/C=C\[C@@H](O)CCCC(=O)O 299888468 KGIJOOYOSFUGPC-XPAQKHTDSA-N 320.473 5.188 0 40 DKAB FC(F)(F)c1ccc(CSc2c[nH]c3ccccc23)cc1 425893 AZUJEODLTXUIDP-UHFFFAOYSA-N 307.340 5.479 0 40 DKAB Nc1cc(Cl)c(Oc2ccc3ccccc3c2Cl)cc1N 494817 IEODHDLCEZQFEE-UHFFFAOYSA-N 319.191 5.103 0 40 DKAB CN(C)[C@H]1CCCC=C(c2ccccc2)C[C@@H]1c1ccccc1 1715440 RKMHWHDVOCKUOW-YADHBBJMSA-N 305.465 5.358 0 40 DKAB O=c1c2cc3ccccc3cc1CCCCCCCCCCCC2 3847109 LRURKHXGUOCKOP-UHFFFAOYSA-N 322.492 6.200 0 40 DKAB biogenic Cc1ccc(NC(=O)N(Cc2ccccc2)c2ccccc2)cc1 6922912 FHQJBGMRYCCUBC-UHFFFAOYSA-N 316.404 5.234 0 40 DKAB Cc1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)o2)cc1 27526526 KWGMZVCEOMVGLI-UHFFFAOYSA-N 301.798 5.429 0 40 DKAB Cc1ccnc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1 67322051 WIGPRNJURDMKIO-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Nc2ccccc2)cc1 84148747 CTDAEJCZORHQKQ-QFBILLFUSA-N 308.425 5.000 0 40 DKAB CC(C)C[C@H](C)OB(O[C@@H](C)CC(C)C)O[C@H](C)CC(C)C 195751771 ARFPYOUWHGVCEE-OKZBNKHCSA-N 314.319 5.325 0 40 DKAB c1ccc(-c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)cc1 2030395 WSAICCKRLCWJEC-UHFFFAOYSA-N 319.407 6.655 0 40 DKAB Cc1ccc(CCC(=O)c2cc(Cl)cc(Cl)c2)cc1C 2517670 ZYSDOVARQCSAER-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 4403861 YPGLTKHJEQHKSS-ZLDOSZBNSA-N 306.490 5.366 0 40 DKAB CCCCCCNCc1cccc(OCc2ccc(F)cc2)c1 7261068 MIDMIWWAUXNMAA-UHFFFAOYSA-N 315.432 5.075 0 40 DKAB Cc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1 13788196 LWULMBGJIWASPT-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc2c1CCCC2 98073263 XDNOFEXWZPOSDH-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB c1ccc(-c2ccc(-c3nc4cccc5cccc([nH]3)c54)cc2)cc1 226249412 GEKYCGCVLGXHKO-UHFFFAOYSA-N 320.395 6.050 0 40 DKAB Clc1ccc(Sc2c[nH]nc2-c2ccc(Cl)cc2)cc1 123316 WUJSIYZKNJOYQA-UHFFFAOYSA-N 321.232 5.535 0 40 DKAB O=C(c1ccc(F)cc1)N1c2ccccc2C=Cc2ccccc21 191111 UKJBFNKZTDPKSO-UHFFFAOYSA-N 315.347 5.288 0 40 DKAB CCCCC[C@@H](C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1 1669477 NVPQSFZHASRDRV-DUXKGJEZSA-N 311.469 5.020 0 40 DKAB Cc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1 2540238 LWAYLFAQUGHHFB-UHFFFAOYSA-N 321.125 6.113 0 40 DKAB CCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1 3208330 STLJEIIFNPVMPP-UHFFFAOYSA-N 317.226 5.489 0 40 DKAB CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC)ccc1-2 4071065 AYUDCZPIKWPUSF-UHFFFAOYSA-N 324.420 5.256 0 40 DKAB CCCCCCNCc1cc(Cl)cc(Cl)c1OCC 7260987 GIVHOTKPHDZADD-UHFFFAOYSA-N 304.261 5.062 0 40 DKAB Cc1ccc(Sc2ccc(Sc3ccc(C)cc3)nn2)cc1 12741234 TYKLZFIVCPBZON-UHFFFAOYSA-N 324.474 5.396 0 40 DKAB Cc1ccc(NC(=S)Nc2ccccc2C(C)(C)C)c(C)c1 13793976 LEGHXSZTPJWMHD-UHFFFAOYSA-N 312.482 5.410 0 40 DKAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C(C)C)cc2)cc1 13931814 PCPWKNOGPDCANI-OAHLLOKOSA-N 312.482 5.166 0 40 DKAB CC(C)c1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 89065151 GIUDPCNCQHUBJR-UHFFFAOYSA-N 302.830 5.817 0 40 DKAB CCc1ccccc1N(C(=O)OC(C)(C)C)c1cc(C)ccn1 230485892 KTGIHEXCCRSLAV-UHFFFAOYSA-N 312.413 5.026 0 40 DKAB CCCC[C@H](CC)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361555 QUAOVUUGNKSNGB-JTQLQIEISA-N 322.754 5.638 0 40 DKAB Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCC3 489212 BICXVIJTUDKKRX-UHFFFAOYSA-N 310.393 5.024 0 40 DKAB biogenic O=C(Sc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1 1724469 QZCSMKSYKJHMGC-UHFFFAOYSA-N 302.398 5.190 0 40 DKAB CCCCCCc1ccc(-c2ccc(CCCCC)cn2)cc1 4599207 JNZYZXDYSQCHON-UHFFFAOYSA-N 309.497 6.604 0 40 DKAB C[C@H](CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 5559856 CCWXWGOHAKEOGD-LLVKDONJSA-N 308.208 5.126 0 40 DKAB C=CC(=O)OCCCCCCCCCCCCCCCC(C)C 34165863 STFXXRRQKFUYEU-UHFFFAOYSA-N 324.549 6.833 0 40 DKAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC4(CC[C@]3(C)[C@H]1CC2)OCCO4 118914863 RMMFWQIZXVCEAG-RABCQHRBSA-N 318.501 5.162 0 40 DKAB Cc1cccn2c(Nc3ccccc3)c(-c3ccsc3)nc12 3911498 ODICHZRYLINEMD-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB Oc1cccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1 8740810 BUKWBSSEHYXHML-UHFFFAOYSA-N 318.401 5.178 0 40 DKAB Cc1ccc(C(C)C)c(OCc2nc3cc(C)c(C)cc3[nH]2)c1 16902400 UVQOQTADIBYPLK-UHFFFAOYSA-N 308.425 5.191 0 40 DKAB biogenic Cc1cccnc1NC(=O)c1cc2sc3ccccc3c2s1 27651895 VNMNAYOINHTBHC-UHFFFAOYSA-N 324.430 5.072 0 40 DKAB O=C(OCC1c2ccccc2-c2ccccc21)Oc1ccccc1 64220328 QKHPCYUASZFPCI-UHFFFAOYSA-N 316.356 5.015 0 40 DKAB CNc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1 226270028 PZZJLTRLLLMCFD-UHFFFAOYSA-N 300.361 5.204 0 40 DKAB CCOc1ccc(Nc2nc(-c3cc(C)ccc3C)cs2)cc1 309836 APCBMVNMECHNAH-UHFFFAOYSA-N 324.449 5.569 0 40 DKAB CC(C)(C)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 1049839 SRPIXAJTEIXPDA-UHFFFAOYSA-N 317.432 5.067 0 40 DKAB Clc1ccc([C@@H](CCN2CCCC2)Cc2ccccc2)cc1 2208553 CVFDUSPRRDVDAK-IBGZPJMESA-N 313.872 5.152 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CN[C@H](C)c1ccccc1 8253441 DQSOJRJINQYMQI-GFCCVEGCSA-N 324.251 5.243 0 40 DKAB CCC(C)(C)NCc1ccc(OCc2ccccc2Cl)cc1 13724603 HIRSKUAYQPSHPB-UHFFFAOYSA-N 317.860 5.197 0 40 DKAB Clc1ccccc1CNCc1ccc(-c2ccccc2)cc1 16493167 STTKPYJNLOSPCB-UHFFFAOYSA-N 307.824 5.297 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)N(C)Cc1ccccc1 40096375 LYPDFIPAOZXEJW-UHFFFAOYSA-N 324.468 5.597 0 40 DKAB Cc1ccc2ccccc2c1C(=O)c1ccc(C(C)(C)C)cc1 226294083 SJIZDUPTAYPONH-UHFFFAOYSA-N 302.417 5.677 0 40 DKAB CCCC[C@@H](CC)Cc1cc(C=O)sc1Br 1776011011 PNBKVZNVWABGOG-SNVBAGLBSA-N 303.265 5.082 0 40 DKAB Cc1ccc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)c1 48967 ZZZOHKPGIQFBJM-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1 65439 GMTGSELMBMYKMU-UHFFFAOYSA-N 311.425 5.200 0 40 DKAB c1ccc(CNc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 4744112 VJNGTHXFGCMIBC-UHFFFAOYSA-N 324.493 5.223 0 40 DKAB Fc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1Cl 7539692 PFRKMAYOPVWGRT-UHFFFAOYSA-N 315.775 5.029 0 40 DKAB Cc1csc(SCc2ncc(-c3cccc(Cl)c3)o2)n1 24047998 PXWVBUGRTGNIHH-UHFFFAOYSA-N 322.842 5.052 0 40 DKAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 59351138 YGRAQUKESLLCBG-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB Cc1cc2ncc(-c3c[nH]c4ccc(Cl)cc34)nc2cc1C 95215396 XBFUSSURBSUUGB-UHFFFAOYSA-N 307.784 5.048 0 40 DKAB CCCCCCC(=O)C/C=C\CCCCCCCC(=O)OC 100075205 DIPHDXIHMQRKSX-RAXLEYEMSA-N 310.478 5.376 0 40 DKAB Cc1cc(-c2cccc(C=O)c2)c(C)cc1-c1cccc(C=O)c1 202440550 KSXJJTFXICAUSK-UHFFFAOYSA-N 314.384 5.262 0 40 DKAB CNc1cc(C)c2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 226270037 ZNPDDUYUTRPWEA-UHFFFAOYSA-N 314.388 5.512 0 40 DKAB CC1(C)[C@@H]2C=C[C@@H]1[C@](C)(C(=O)Nc1ccc(Cl)c(Cl)c1)C2 253590113 QDVGIXMDSWRCIJ-OVWKYPIYSA-N 324.251 5.170 0 40 DKAB Cc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1 4085451 PBNYOLDXEKCMPP-UHFFFAOYSA-N 312.825 5.257 0 40 DKAB Clc1ccc(N2CO[C@H]3c4cccc5cccc(c45)[C@H]32)cc1 4661586 CGZXQIFYJMIPIY-MOPGFXCFSA-N 307.780 5.083 0 40 DKAB Cc1c(Cl)cccc1-c1ccc(CNC2CCCCCC2)o1 7539283 ZQWVYJOYPXSPPH-UHFFFAOYSA-N 317.860 5.721 0 40 DKAB Cc1ccc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1 5961287 IFKLGQJMMSYIRA-UHFFFAOYSA-N 324.508 6.195 0 40 DKAB Cc1ccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c2c1 6493797 WFYVUVZVXSBTCU-UHFFFAOYSA-N 310.466 5.461 0 40 DKAB COc1ccccc1CNc1ccc(Oc2ccccc2)cc1 7276426 WOVIQHPLOYRQAE-UHFFFAOYSA-N 305.377 5.100 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 7350181 PPVWEAXARIDDSB-GFCCVEGCSA-N 321.342 5.471 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1c(Cl)cccc1Cl 85651988 HSPDOTUPCRFLCB-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB C[C@@H]1[C@@H]2C[C@H](C[C@H]1B(Cl)[C@@H]1C[C@H]3C[C@H]([C@@H]1C)C3(C)C)C2(C)C 245219527 PSEHHVRCDVOTID-CKUYEOGWSA-N 320.757 6.361 0 40 DKAB Cc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1C 982883 RPRKTRQKMDUSAI-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CCc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 1462111 PRLDMGMTOIZPLI-UXBLZVDNSA-N 320.219 5.208 0 40 DKAB CC(C)c1ccccc1NC(=O)C1(c2ccc(Cl)cc2)CC1 2659950 NQZRDWNMAXDLSY-UHFFFAOYSA-N 313.828 5.134 0 40 DKAB CCc1cc(=O)oc2cc3occ(-c4ccc(C)cc4)c3cc12 4540405 MSUGPFNUQXCYOQ-UHFFFAOYSA-N 304.345 5.077 0 40 DKAB CC(C)(C)C(=O)Cc1[nH]c2cc(Cl)ccc2c1C(C)(C)C 5259167 ZJSJSWPGTRRQPN-UHFFFAOYSA-N 305.849 5.277 0 40 DKAB CCCCc1ccc(NC(=O)c2ccccc2SCC)cc1 6398090 GEKBQLHMTXNELD-UHFFFAOYSA-N 313.466 5.394 0 40 DKAB COc1c(Cl)cc(-c2nc3ccccc3s2)cc1Cl 10148770 UVTUDWOVZMJTNY-UHFFFAOYSA-N 310.205 5.279 0 40 DKAB CCCCC/C=C/C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 14953070 ZNHVWPKMFKADKW-MVBMDVRZSA-N 320.473 5.188 0 40 DKAB CCCCC/C=C\C/C=C\CCCCCCCCOC(C)=O 59725370 KFXARGMQYWECBV-NQLNTKRDSA-N 308.506 6.363 0 40 DKAB Cc1ccc(C)c(NCc2cccc(OCc3ccccc3)c2)c1 394431500 XRUNHZUQIKROEL-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1cccc(Cl)c1C 409110090 RBTRVGJAPROARF-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB O=Cc1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1 165605 QNYCADSCMMHYJB-UHFFFAOYSA-N 309.070 5.085 0 40 DKAB Cc1cc(C)cc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1 1939771 XBWHQNJVYFSYBH-VOTSOKGWSA-N 320.219 5.262 0 40 DKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[C@]1(C)CC[C@H](C)C1(C)C 3845588 KUIUAKXGBZCXLV-WNSDDWSPSA-N 308.506 5.453 0 40 DKAB CCCCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 5420597 NSEJHMMERNWVTA-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)Cc1c(F)cccc1Cl 5509949 RVBXXFDCOWDGMX-GFCCVEGCSA-N 319.807 5.174 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1sc2ccccc2c1C 9911312 WUJBSGUFJDWFFK-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)c1c[nH]c2ccccc12 14121423 POXXBRKQDBBSGD-UHFFFAOYSA-N 312.372 5.087 0 40 DKAB Cc1cccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)c1 33499215 VWJGOXKVHGFKKY-QINSGFPZSA-N 323.417 5.010 0 40 DKAB Cc1ccc(CN(C)C(=O)Nc2c(C)cccc2C(C)C)cc1 40098063 HSLPBLHCEGUVDK-UHFFFAOYSA-N 310.441 5.091 0 40 DKAB Clc1cc(Cl)c2oc(-c3cccc4ccccc34)nc2c1 73639168 TWKJDMJVVBXCPR-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB Cc1c(C(=O)Cc2ccccc2)sc2ccc(Cl)cc12 575362100 BVLSVFYLUQUPLP-UHFFFAOYSA-N 300.810 5.289 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1909381 PSDCUEYEKHXXQY-UHFFFAOYSA-N 309.453 5.579 0 40 DKAB CC1(C)[C@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@@H]12 45027791 HDVHLCRJHRNYIT-JYAXBFRTSA-N 300.405 5.085 0 40 DKAB CCCCC/C=C/C=C\[C@@H](O)CCCCCCCCCC(=O)O 199852400 HDMIRVFIVOGVIC-UQLBWCMCSA-N 324.505 5.636 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/C=C\[C@@H](O)CCCC(=O)O 299888467 KGIJOOYOSFUGPC-RRHFPHISSA-N 320.473 5.188 0 40 DKAB O=C1C[C@H](c2ccccc2Cl)Nc2ccc3ccccc3c21 276259 HODOEIGSXFYABS-QGZVFWFLSA-N 307.780 5.233 0 40 DKAB Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1 1628211 GLCNSQWOANYMNW-UHFFFAOYSA-N 306.019 5.770 0 40 DKAB CCc1cccc2c(-c3csc(-c4ccccc4)n3)c[nH]c12 3325105 PJMGKHYPCYKNFA-UHFFFAOYSA-N 304.418 5.521 0 40 DKAB O=C(CCC1CCCCC1)NC(c1ccccc1)c1ccccc1 3458495 QRZVSSNQQZESHD-UHFFFAOYSA-N 321.464 5.253 0 40 DKAB Cc1ccc([C@H]2C[C@H](c3ccccc3)Oc3ccccc32)cc1 4127682 BFGKTKYZVQPGOB-IFMALSPDSA-N 300.401 5.651 0 40 DKAB Cc1ccccc1OCCn1c(CC(C)(C)C)nc2ccccc21 5545662 YPPVPSWIUCMQQX-UHFFFAOYSA-N 322.452 5.012 0 40 DKAB CCC[C@H](F)CCCCCCCSCCCCC(=O)O 5838570 WZMTZBLNUCAEPM-HNNXBMFYSA-N 306.487 5.453 0 40 DKAB O=C(CCSCc1ccccc1)Nc1cccc2ccccc12 7685551 JJSCVIBQYOGTEZ-UHFFFAOYSA-N 321.445 5.102 0 40 DKAB Clc1ccc(OCCNc2ccc(Cl)c(Cl)c2)cc1 19737728 IJSBLYRUGSUPRL-UHFFFAOYSA-N 316.615 5.138 0 40 DKAB Cc1ccccc1NC(=O)CSCc1cccc2ccccc12 23411291 KNZORFSKPXQIDQ-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB 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 25544710 YPJWELBXJVCNGC-PQCYQFCNSA-N 302.502 5.624 0 40 DKAB Cc1sc(Nc2ccccc2F)nc1-c1ccc(F)cc1 32603819 VITFXPPHCAYOIG-UHFFFAOYSA-N 302.349 5.140 0 40 DKAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc2c1CCCC2 98073271 YXIVHQBXEIBHNX-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB CCCCC/C=C/C/C=C\C[C@@H](O)/C=C/C=C/CCCC(=O)O 299888456 KATOYYZUTNAWSA-DUYNKBBUSA-N 320.473 5.188 0 40 DKAB Cc1cc2ncc([C@@]3(C)Cc4ccccc4C3(C)C)nc2cc1C 1009017 HDPVZDBQUKIYCM-JOCHJYFZSA-N 316.448 5.038 0 40 DKAB CCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@@H](C)[C@@H]1CC 2258852 MMRIUQBLKOGVAH-XERREHJYSA-N 322.452 5.011 0 40 DKAB CCCCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 5420590 QXQOPKDKLFVANK-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB Clc1cccc(Cl)c1/C=C/c1nc2ccccc2s1 5788803 JPCQIEMUUDRDCR-CMDGGOBGSA-N 306.217 5.774 0 40 DKAB Clc1ccccc1Nc1nc(-c2ccccc2Cl)cs1 67321748 GSZCFTDNUNTKKF-UHFFFAOYSA-N 321.232 5.861 0 40 DKAB CC(C)(C)c1ccc(OCc2ccccc2Br)cc1 70238175 ACRWUJZSPMRDSV-UHFFFAOYSA-N 319.242 5.326 0 40 DKAB CC(C)=C1[C@@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049897 UCAFBLGDCFTWBS-BQBZGAKWSA-N 322.062 6.611 0 40 DKAB CCN1/C(=C\c2nc3ccccc3s2)Sc2ccccc21 102846982 NKLIWRKOCQNQEE-GZTJUZNOSA-N 310.447 5.227 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 253497898 YMYYMYRWMQZHAW-ZVROEDOJSA-N 316.529 5.726 0 40 DKAB CC[C@@H](C(=O)c1ccc(F)cc1C(F)(F)F)c1ccccc1 382726257 QNJFHLWHEKVKBG-CYBMUJFWSA-N 310.290 5.221 0 40 DKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C 244382 HEEKRNSCYDQQRX-GJYPPUQNSA-N 322.452 5.011 0 40 DKAB Cc1ccccc1-c1noc(-c2ccc(-c3ccccc3)cc2)n1 341476 KZCVDRFFWAYVFF-UHFFFAOYSA-N 312.372 5.379 0 40 DKAB CC(C)[C@@H](CC(C)(C)C)OC(=O)Nc1cccc2ccccc12 2045520 LUJJRGIFVREVAA-GOSISDBHSA-N 313.441 5.849 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)cc1 80344269 FZHYDMRZQSDFCH-HZPDHXFCSA-N 320.219 5.044 0 40 DKAB CCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 95864659 PUTSHCSOTBWQAI-FKBYEOEOSA-N 310.610 8.252 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1OC 106993715 VCTWNBOIUXKPFL-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB Clc1ccc(OCc2ccccc2)c(CNc2ccccc2)c1 107042641 JXZCQHJFBMLOGH-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CNc1cc(C)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 226271517 HSQJUEXJKIGBSF-UHFFFAOYSA-N 307.180 5.152 0 40 DKAB Fc1cc(C(F)(F)F)cc(F)c1Oc1ccc(Cl)cc1 1504250468 QWARNJJUKRVOBM-UHFFFAOYSA-N 308.633 5.429 0 40 DKAB CC(C)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1 338858 NGYULPJYCFQRRZ-UHFFFAOYSA-N 317.226 5.345 0 40 DKAB Cc1cc(C)c(O)c(C(CC(C)C)c2cc(C)cc(C)c2O)c1 1086609 UWSOMWHCYOSOLD-UHFFFAOYSA-N 312.453 5.509 0 40 DKAB CN(C)c1ccccc1CCCCCCc1ccccc1N(C)C 1713750 MTOXCWAWOXWDNT-UHFFFAOYSA-N 324.512 5.164 0 40 DKAB CCSC(c1ccccc1)(c1ccccc1)c1ccccc1 4802039 YNWYLAJXRNKOKO-UHFFFAOYSA-N 304.458 5.732 0 40 DKAB CSc1cc(CC(C)(C)C)c2cc(Br)ccc2n1 5383620 SUYJGQNLZNIFBZ-UHFFFAOYSA-N 324.287 5.308 0 40 DKAB CC(C)c1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1 14399895 XNBLYOHJLGPKTG-UHFFFAOYSA-N 322.452 5.053 0 40 DKAB CCCC/C=C\CCCCCCCC/C=C\CCOC(C)=O 33839677 VVJPJXKHBZNADP-DNNFRFAMSA-N 308.506 6.363 0 40 DKAB in-vitro O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2C[C@@H]3CC[C@@H]1[C@@H]2C3 100246410 OQECFXTZPDECGI-NRFQWKTPSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro CCCCN(CCCC)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 2289897 LKTJGVWHXYHFIU-GGPKGHCWSA-N 309.538 5.120 0 40 DKAB C=CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2571999 KWQJKAHZHOILKK-UHFFFAOYSA-N 320.386 5.045 0 40 DKAB CCc1cc(=O)oc2c(C)c3occ(-c4ccc(C)cc4)c3cc12 5235572 CUOVEZDXIDFODF-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB Cc1ccc(C)c(CSc2nc3cc(Cl)ccc3[nH]2)c1 5818232 PUSDEHNXPUYJMZ-UHFFFAOYSA-N 302.830 5.125 0 40 DKAB Cc1ccc(C)c2sc(NC(=O)c3ccc(C(C)C)cc3)nc12 9141229 KMKFUAAOKJTIOU-UHFFFAOYSA-N 324.449 5.289 0 40 DKAB CCc1ccccc1NC(=S)Nc1c(C)cccc1C(C)C 13812437 OYUNRCBZXKCKLJ-UHFFFAOYSA-N 312.482 5.490 0 40 DKAB Cc1cc(C)c2oc(Nc3nc4c(C)cc(C)cc4s3)nc2c1 57352882 SEFMMLNTUMMOFU-UHFFFAOYSA-N 323.421 5.415 0 40 DKAB c1ccc(Oc2ncccc2-c2nc3ccccc3s2)cc1 1383363 IZPNEMZZKLGKNL-UHFFFAOYSA-N 304.374 5.151 0 40 DKAB CCCCc1ccc(C(=O)c2ccccc2Br)cc1 37355182 ZMFBWELWQCIDCV-UHFFFAOYSA-N 317.226 5.023 0 40 DKAB O=C(CCCCC1CCCCC1)c1ccc(C2OCCO2)s1 43210373 PQDBYMKQNHOEGZ-UHFFFAOYSA-N 322.470 5.117 0 40 DKAB CCCCN1CCCC[C@@H]1c1cccnc1NC1CCCCC1 72214042 YPTCRAUSHHJBFH-LJQANCHMSA-N 315.505 5.153 0 40 DKAB Cc1cc(C)cc(-c2nc3ccc(Br)cc3s2)c1 73638536 QXRLTKLGRRHFCI-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB Cc1ccc(NCc2ccccc2OCc2ccc(F)cc2)cc1 107040784 PAHVHGOMTJPOCQ-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CN(C)c1ccc(N2c3ccccc3Oc3ccccc32)cc1 144993819 TXBJLWVHWZBXKZ-UHFFFAOYSA-N 302.377 5.328 0 40 DKAB CC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 409198557 BZEBCFKKMJVNGQ-UHFFFAOYSA-N 318.203 5.199 0 40 DKAB FC(F)(F)c1cnc(Sc2ccc(Cl)cc2)c(Cl)c1 1392027 MDFFCAVXZQSKMI-UHFFFAOYSA-N 324.154 5.558 0 40 DKAB CCCCC1(O)C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1 4109019 NOGGZZYZLNOAKR-NHCUHLMSSA-N 323.480 5.116 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(C(C)C)cc3)cs2)n1 8320404 GBTWSRPVRYOUKL-UHFFFAOYSA-N 309.438 5.381 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 10338646 FTNWNYFIZPGMCO-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB CSc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 71760786 XLZUDOFRGDOVOM-UHFFFAOYSA-N 316.495 5.341 0 40 DKAB CC(C)N1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217622 PYINLSHENHCATK-SFHVURJKSA-N 312.482 5.168 0 40 DKAB CC(C)c1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1 226295465 OMICHMFZOMYUSV-UHFFFAOYSA-N 300.401 5.293 0 40 DKAB CCCCOC(OCCCC)c1cccc(Br)c1 226849417 IPNIVRUQNYBVRH-UHFFFAOYSA-N 315.251 5.081 0 40 DKAB C[C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@H]1[C@@H]2CC[C@@]2(C)CCCC[C@@]12C 253617392 KMBHTXYKQWTEHF-LTGKAUERSA-N 304.518 5.560 0 40 DKAB CCCC[C@@H](CC)CNC(=O)Nc1cccc(C(F)(F)F)c1 6264580 PZCGKVXXNILWGT-GFCCVEGCSA-N 316.367 5.043 0 40 DKAB 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 25543773 FSSDJELRFAUPNU-MTUNSFAGSA-N 318.501 5.351 0 40 DKAB CC(C)(C)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3)C2)cc1 38567360 NTKATFJIPCOGJM-QGZVFWFLSA-N 322.452 5.006 0 40 DKAB CCc1cc(Br)c2oc(-c3ccccc3C)nc2c1 73639707 YIVVACZBKFRFHD-UHFFFAOYSA-N 316.198 5.128 0 40 DKAB CC[C@@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2C(C)C 223771075 JQMQBIQXARVXDL-OAHLLOKOSA-N 316.489 5.206 0 40 DKAB CCNc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 226282379 BOTPUZXJZOMWNO-UHFFFAOYSA-N 308.425 5.533 0 40 DKAB N[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(Cl)c1 1554770939 QRTIIGRFNKRAGW-CYBMUJFWSA-N 320.141 5.060 0 40 DKAB Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ccccn12 426786 GQMSWWQIJAUEMC-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB CCCCOc1cccc(C(=O)Nc2c(C)cc(C)cc2C)c1 2145229 XJNGYWOPAQABNI-UHFFFAOYSA-N 311.425 5.043 0 40 DKAB Cc1ccccc1Nc1ncnc2scc(-c3ccccc3)c12 3318216 QJBKEONXPFGEFN-UHFFFAOYSA-N 317.417 5.410 0 40 DKAB C[C@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 4690449 KDTKUGITHVKHHE-LLVKDONJSA-N 308.208 5.126 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1nc2c(Cl)cccc2s1 6204127 LQCPPZICRFZCBD-JTQLQIEISA-N 310.850 5.105 0 40 DKAB Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)c(Cl)c1 6272491 AQJBGRFFJAHOTD-UHFFFAOYSA-N 319.857 5.231 0 40 DKAB CCc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 9141965 HKOXXOMTKNKFLE-UHFFFAOYSA-N 315.372 5.401 0 40 DKAB Nc1ccc(Oc2cccc3ccccc23)cc1C(F)(F)F 14630429 VAXGXPMKITYZFX-UHFFFAOYSA-N 303.283 5.233 0 40 DKAB c1cncc(-c2nc3ccccc3n2CCC2CCCCC2)c1 26533456 FUJDAZMMEAYPMH-UHFFFAOYSA-N 305.425 5.069 0 40 DKAB CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 28570356 SZXDNGVQRDTJSD-VBKFSLOCSA-N 323.440 5.341 0 40 DKAB in-vivo Nc1ccc(Sc2ccc(Sc3ccc(N)cc3)cc2)cc1 39205683 FPVZSJGTRGMMCI-UHFFFAOYSA-N 324.474 5.153 0 40 DKAB Cc1ccc(COc2ccc(/C=N/Nc3ccccc3)cc2)cc1 82372247 IWLYUGGFLUNRAW-PXLXIMEGSA-N 316.404 5.020 0 40 DKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)CCCC2 197693861 RPTGTKXDYVFZRC-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB CCCNCc1c(C)n(CCC)c2ccc(O[C@H](C)CC)cc12 223767732 VSOAKFKEYJXFNR-OAHLLOKOSA-N 316.489 5.037 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2ccc(Cl)cc2Cl)c1 225366587 NENDORIRQHBREO-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1sc2nc(-c3ccc(Cl)cc3)cn2c1-c1ccccc1 151878 LMEZNSGFNFGZIP-UHFFFAOYSA-N 324.836 5.692 0 40 DKAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1 4534088 RSWGJHLUYNHPMX-UMGGQSCQSA-N 302.458 5.206 0 40 DKAB Oc1cccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)c1 6890357 CFLVDRUSACUNQW-FMIVXFBMSA-N 313.356 5.371 0 40 DKAB Cc1cc(C)c(-c2ccccc2C(=O)c2ccccc2)c(C)c1 26897650 MPZLBPVFRJXKBT-UHFFFAOYSA-N 300.401 5.510 0 40 DKAB N#CCc1ccc(-c2ccc(-c3ccc(CC#N)cc3)cc2)cc1 44371342 LOOBBJAIFIHGAO-UHFFFAOYSA-N 308.384 5.153 0 40 DKAB Cc1ccc(-c2nc(Nc3ccc(Cl)cn3)sc2C)cc1 67321997 GCKWBLDMUQCPGK-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)Nc1cccc3ccccc13)C2 100994593 YLWYNXPSKWYZEM-FQELHTAISA-N 323.436 5.603 0 40 DKAB CCc1cc(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 95320 LPYJQJLYRMBYQE-UHFFFAOYSA-N 304.345 5.077 0 40 DKAB biogenic Cc1ccc2oc(-c3cc(=O)oc4c(C)c(C)ccc34)c(C)c2c1 490638 JXVIMLNKLJSRLN-UHFFFAOYSA-N 318.372 5.440 0 40 DKAB biogenic Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C)c1Cl 2057709 UFXZEBIYPOODKC-UHFFFAOYSA-N 316.828 5.474 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1cccc(C(F)(F)F)c1 2517608 SHONQMVRAVZFDV-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 3849831 HYRVUPNSVAXEHE-YRYYUTHUSA-N 318.501 5.162 0 40 DKAB CSc1ccc2nc(Nc3cccc(C)c3C)sc2c1 5087658 QJHGTMSTCQKFOD-UHFFFAOYSA-N 300.452 5.379 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)cc1F 15582377 MRTUDOHAYQYCAE-UHFFFAOYSA-N 305.780 5.163 0 40 DKAB FC1(F)C(F)(F)[C@@](F)(c2ccccc2)[C@@]1(F)c1ccccc1 64220281 LQSQCBMUGJZDHV-OKILXGFUSA-N 316.244 5.001 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2C[C@H]3CC[C@@H]1[C@H]2C3 247742904 OQECFXTZPDECGI-GPXIKIIXSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro Cc1ccc(Cl)c(O[P@](C)(=O)Nc2ccc(F)cc2)c1 203279 CKFYCOYDCFPYKF-FQEVSTJZSA-N 313.696 5.101 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](c1cccs1)N1CCCCC1 956954 NSMUCVGGQFSZFU-IBGZPJMESA-N 310.466 5.113 0 40 DKAB C(=C(c1ccccc1)c1ccccc1)c1cccc2ccccc12 2077549 RJRZRZSOMFEHSC-UHFFFAOYSA-N 306.408 6.429 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2cccc(C(F)(F)F)c2)c1 2517712 UBVWARISYXIKEY-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12 3346421 VXZPQSGQQUUTAG-CQSZACIVSA-N 323.823 5.311 0 40 DKAB Clc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1 4916341 CGPGSVXRGJSVIE-UHFFFAOYSA-N 306.752 5.210 0 40 DKAB CC(C)SC(=S)Nc1cc(Cl)c(Cl)cc1Cl 5732967 JIUAJLIOEGENLK-UHFFFAOYSA-N 314.690 5.485 0 40 DKAB c1cc2sc3cc4c(cc3c2s1)sc1ccsc14 116542506 JFYIISXNMRMQNF-UHFFFAOYSA-N 302.470 6.545 0 40 DKAB CC(=O)c1c(Cl)nc2cc(Cl)ccc2c1-c1ccccc1 256027981 MMHPGBCKCJDAAM-UHFFFAOYSA-N 316.187 5.411 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](Nc1ccccc1)c1ccccn1 1463211 VMXNFSIQQYRFDZ-OAQYLSRUSA-N 313.404 5.073 0 40 DKAB Cc1cc(NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 1708782 PSFLVVRVXZBCSL-UHFFFAOYSA-N 317.219 5.462 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1nc2ccc(Cl)cc2s1 2083926 WXUUCQNRYKYCSB-SNVBAGLBSA-N 310.850 5.105 0 40 DKAB C[C@H]1C2=C(Oc3ccccc3[C@@H]2c2ccccc2)c2ccccc21 3185636 SGVRBPQCPYFTFT-QRQCRPRQSA-N 310.396 5.739 0 40 DKAB CCc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 4356297 LDHTVWTVRWIHIP-UHFFFAOYSA-N 320.461 5.307 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(C)c(C)c1 8382853 ROHDOTKEKLNYHJ-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB Cc1cccc([C@@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)c1 18222961 HHHSXBLVFFXGSA-OAHLLOKOSA-N 302.377 5.173 0 40 DKAB Cc1nn(C(C)C)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 36616319 NFAHHVQUDYTLCY-UHFFFAOYSA-N 319.330 5.064 0 40 DKAB Clc1ccc(Br)cc1-c1nc2ccccc2s1 73639913 PPRGQPJRPXSGFN-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CC(C)c1ccc(NC(=O)CCc2cccc3ccccc23)cc1 222657689 XHOMCXOUKOFXJI-UHFFFAOYSA-N 317.432 5.535 0 40 DKAB Cc1cccc(NC(=O)CCc2cccc3ccccc23)c1C 222659744 GQINMXJPQCGSCM-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1C 1006395 IJWWDQHXYIOUEW-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB O=C(NC1CCCCC1)NC1CCC(CC2CCCCC2)CC1 1697813 DAXYUNRTSAWCFC-UHFFFAOYSA-N 320.521 5.148 0 40 DKAB CC[C@H](C)Cn1c(/C=C/c2ccccc2OC)nc2ccccc21 5024201 BDBRUVQVLVLWBJ-VUSFMPOISA-N 320.436 5.261 0 40 DKAB CCn1c2ccccc2c2cc(NC(=O)c3ccccc3)ccc21 6135667 AWKKEGPILQDFJR-UHFFFAOYSA-N 314.388 5.067 0 40 DKAB Cc1cc(C)c2nc(NC(=O)CCC3CCCCC3)sc2c1 7026687 HQSWROWJLWGKLI-UHFFFAOYSA-N 316.470 5.212 0 40 DKAB O=C(c1cc(F)cc(Cl)c1)c1cc(Cl)ccc1Cl 95916220 QUJKFKUCCKOFMI-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCCCC/C=C/C=C\[C@H](O)CCCCCCCCCC(=O)O 111954860 HDMIRVFIVOGVIC-MVODHCIFSA-N 324.505 5.636 0 40 DKAB Clc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1 4916337 OXVAHRWLKQZFME-UHFFFAOYSA-N 306.752 5.210 0 40 DKAB Cc1ccc(C(C)C)cc1Oc1ccc(Br)cc1N 14630971 WKYRPLJGYBDELB-UHFFFAOYSA-N 320.230 5.255 0 40 DKAB Cc1ccccc1[C@H]1CC2=Nc3ccccc3N=CC2=C(O)C1 18222456 SDGSKZYIGCEPOP-AWEZNQCLSA-N 302.377 5.173 0 40 DKAB C1CCC(Cc2nnc(C34CC5CC(CC(C5)C3)C4)s2)CC1 199408325 HOOZBBOALSMPKN-UHFFFAOYSA-N 316.514 5.129 0 40 DKAB Cc1c(Cl)cccc1-c1nc2ccc(-n3cccc3)cc2o1 216743054 GTVAEXQEEUFFAP-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB CC(C)(C)c1cccc(N[N+](=O)c2cccc(C(C)(C)C)c2)c1 575337867 OSCLLVYFFSZLTA-UHFFFAOYSA-N 311.449 5.719 0 40 DKAB Clc1ccc(OCCCCN2CCCCC2)c2ccccc12 2183534 GVBZFKXGRDCMGS-UHFFFAOYSA-N 317.860 5.138 0 40 DKAB c1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 4335030 MDOHFFBWIZWWNU-JTHBVZDNSA-N 324.427 5.215 0 40 DKAB CCc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1 57352797 LWCJTRJWSOLQRD-UHFFFAOYSA-N 313.400 5.648 0 40 DKAB CCOC(=O)c1ccc(CSc2ccc3ccccc3c2)cc1 71234026 MFPKUZITLVHBPM-UHFFFAOYSA-N 322.429 5.309 0 40 DKAB COc1nc2ccc(Cl)cc2cc1Cc1cccc(Cl)c1 72221354 OIHTYPXIVDYHNE-UHFFFAOYSA-N 318.203 5.141 0 40 DKAB CCCC1CCC(COc2ccc(OCC)c(F)c2F)CC1 90414829 OMUSMYPSNPNICN-UHFFFAOYSA-N 312.400 5.349 0 40 DKAB Cc1ccc2ccccc2c1[C@@H](O)c1ccc(Cl)cc1Cl 160967582 WEXGQFUTINOGRG-SFHVURJKSA-N 317.215 5.537 0 40 DKAB CCC[C@H](C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 233326533 NJDHRTSSRQTORB-QMMMGPOBSA-N 323.152 5.087 0 40 DKAB Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2 900742 DJHHDLMTUOLVHY-UHFFFAOYSA-N 321.974 6.198 0 40 DKAB in-vitro Cc1sc(NC2CCCC2)nc1-c1ccc(OC(F)F)cc1 3351700 JFDWDAVSNHEKAC-UHFFFAOYSA-N 324.396 5.074 0 40 DKAB O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1F 6603168 LXEMWQCOLYBOQN-UHFFFAOYSA-N 322.339 5.262 0 40 DKAB Cc1cccc(C(C)C)c1NC(=S)N[C@H](C)c1ccccc1 13812488 VMARDCVEJGFWQZ-OAHLLOKOSA-N 312.482 5.166 0 40 DKAB CCCCOP(=O)(/C=C\c1cccs1)OCCCC 17023509 XKEOVAFJRWAELH-XFXZXTDPSA-N 302.376 5.545 0 40 DKAB Cc1cccc2sc(-c3ccc(Br)cc3)nc12 45946732 GPXAPMXILKRPOG-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB CCCCc1ccc(OCc2cccc(Br)c2)cc1 95915498 ZBXGAEJSHGYQGO-UHFFFAOYSA-N 319.242 5.371 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(F)c(Cl)c1 95916025 UKIFNGAZYHRXRB-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB CC(C)(C)c1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 354371 DSLCAABJNJSCJC-UHFFFAOYSA-N 303.789 5.248 0 40 DKAB Cn1c2ccccc2n2cc(-c3ccccc3)c(-c3ccccc3)c12 2303274 ANUWRGKAGXSHNT-UHFFFAOYSA-N 322.411 5.765 0 40 DKAB CCCCc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2512672 NRSNLAGHASOGQQ-UHFFFAOYSA-N 321.464 5.480 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1ccc(C(F)(F)F)cc1 2517609 MRHLHJWNCMOSFP-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB c1ccc(-c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1 3218151 LHZIRMGPGUMZNQ-UHFFFAOYSA-N 319.473 6.525 0 40 DKAB CC(C)(C)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1 3345480 UYCZROFCMIMINN-MHWRWJLKSA-N 311.812 5.130 0 40 DKAB CC(C)CC[C@@H](CCNCc1ccc(F)cc1)c1ccco1 5246775 SARJKJCEQJOWSU-KRWDZBQOSA-N 303.421 5.118 0 40 DKAB FC(F)(F)c1cccc(/C=C(\Cl)c2nc3ccccc3[nH]2)c1 5901257 BILFFKISJRMMBX-XFXZXTDPSA-N 322.717 5.319 0 40 DKAB CCCOc1cccc(NC[C@@H](CC)Oc2ccccc2C)c1 19738360 JGYIZLMDJCYHDH-GOSISDBHSA-N 313.441 5.053 0 40 DKAB CC(C)CCC[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1 32579203 WTXUJSIUTHPXHG-LBPRGKRZSA-N 316.367 5.042 0 40 DKAB Cc1cccc(N[C@@H](C)c2nc3ccccc3n2C(F)F)c1C 40086328 GPHDZHYZMACEAA-ZDUSSCGKSA-N 315.367 5.221 0 40 DKAB CN(C)[C@@H]1CCCC/C=C(\c2ccccc2)[C@@H]1c1ccccc1 104098641 XBVCUFUGHGJSOO-WIVRNPGZSA-N 305.465 5.358 0 40 DKAB CCc1ccc2oc(-c3cc(Cl)c(OC)c(Cl)c3)nc2c1 216734738 NMRGQCGEOIWPMQ-UHFFFAOYSA-N 322.191 5.373 0 40 DKAB O=C(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 482358 QOFYBQVRWKCCSM-UHFFFAOYSA-N 317.624 5.579 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1 2146385 YKNFFFUQOQKQKN-UHFFFAOYSA-N 321.423 6.391 0 40 DKAB CCc1ccc2c(c1)c1nc(C)sc1n2Cc1ccccc1 2358233 LEMYTIWFKYLKFG-UHFFFAOYSA-N 306.434 5.170 0 40 DKAB C[C@H]1C2=C(Oc3ccccc3[C@H]2c2ccccc2)c2ccccc21 3185640 SGVRBPQCPYFTFT-IVZQSRNASA-N 310.396 5.739 0 40 DKAB CCCCC[C@H](C)NC(=O)c1oc2c(ccc3ccccc32)c1C 3409691 UCXBGNFFGVNBCZ-AWEZNQCLSA-N 323.436 5.593 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)Nc1cccc2ccccc12 6615728 RMQIKOFTIAASIO-UHFFFAOYSA-N 318.420 5.781 0 40 DKAB CCC(=O)N(c1cccc(Cl)c1)c1nc2ccccc2s1 8390713 FOASCDGSMGLRQG-UHFFFAOYSA-N 316.813 5.024 0 40 DKAB Cc1ccc(Oc2ccccc2NC(=O)c2cccs2)cc1 14818435 GVQVLHDWJPLEHU-UHFFFAOYSA-N 309.390 5.101 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1ccccc1C(C)C 20612824 SRIDOXWMRWVVSK-UHFFFAOYSA-N 313.466 5.563 0 40 DKAB O=C(/C=C/c1cccs1)Nc1ccccc1-c1ccccc1 3279026 CHNRTMIMUJMIFZ-OUKQBFOZSA-N 305.402 5.067 0 40 DKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2C(C)C)cc1 4666388 QILSBTDQBSGRKL-QGZVFWFLSA-N 323.480 5.751 0 40 DKAB Cc1cc(Oc2cccc(C(F)(F)F)c2)nc2c(C)cccc12 5620033 YIMYTDVQDMQQKY-UHFFFAOYSA-N 317.310 5.663 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1cccc2ccccc12 6555327 XZHWICVBNMJSEQ-HNNXBMFYSA-N 303.405 5.606 0 40 DKAB Nc1ccc(Oc2ccc3ccccc3c2)c(C(F)(F)F)c1 14630275 AVRAIKCZBQKOFX-UHFFFAOYSA-N 303.283 5.233 0 40 DKAB CC(C)Oc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1 14663970 VDFIIQCSIRXXJG-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB Cc1ccc(Cl)cc1NC[C@H](C)Oc1ccc(Cl)cc1 19738083 QYBASFOIAXFQDK-LBPRGKRZSA-N 310.224 5.181 0 40 DKAB CCCCCOc1ccc(C(=O)c2cncc3ccccc23)cc1 45028907 DKOWJKSWPXJIOE-UHFFFAOYSA-N 319.404 5.035 0 40 DKAB CCc1ccc2nc(-c3cc(Cl)c(N)c(Cl)c3)sc2c1 62719984 UFQVXGPVSIYGLK-UHFFFAOYSA-N 323.248 5.415 0 40 DKAB Cc1cc(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 225639424 TVVZTGJDCDUHQX-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@@]4(CCO4)[C@@]3(C)CC[C@H]12 253500007 TWYXKHRPXODJJX-GMKKGPAZSA-N 302.502 5.578 0 40 DKAB biogenic C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12)OCCO3 253617508 RMMFWQIZXVCEAG-MJUPKGCFSA-N 318.501 5.162 0 40 DKAB CCCCC[C@@H]1C[C@H](C)[C@H](CCCC/C=C/C=C(\C)C(=O)O)O1 2061000144 RCBUBXSTGOKHGL-QQRFGQIWSA-N 322.489 5.508 0 40 DKAB CCCCCc1ccc(-c2cnc(SC(F)F)nc2)cc1 2270000 FXXNRLQXCODEOC-UHFFFAOYSA-N 308.397 5.191 0 40 DKAB COc1ccc(C2(c3ccc(OC)c(C)c3)CCCC2)cc1C 3138941 VQBVVRCOERDOSA-UHFFFAOYSA-N 310.437 5.181 0 40 DKAB O=C(CSc1ccccc1Cl)c1ccc(Cl)s1 3222560 CDICZRAESNKEEE-UHFFFAOYSA-N 303.235 5.030 0 40 DKAB CCc1ccc([C@H](C)Nc2ncnc3sc(C)c(C)c23)cc1 3456080 VOSZRJCWMUOCPP-LBPRGKRZSA-N 311.454 5.044 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2cccc3ccccc23)c1 5336830 CCYJSXHMSHDUOZ-UHFFFAOYSA-N 306.434 5.266 0 40 DKAB Cc1cc2nc(-c3ccccc3F)oc2c(Br)c1C 20156771 BLDIVGKPAMVYAJ-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB CCCN1CCCC[C@H]1c1cccnc1SC1CCCCC1 72217320 IHQPSTQCIUZAJZ-SFHVURJKSA-N 318.530 5.443 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C 118925570 QJXBAUPOZIECOH-FZCSVUEKSA-N 320.492 5.572 0 40 DKAB Cc1c(Cl)cccc1NC(=O)Oc1ccc(F)cc1Cl 1738271 NAEKDUZSNOCDLE-UHFFFAOYSA-N 314.143 5.052 0 40 DKAB CSC1(n2ccc(-c3ccccc3)n2)C2CC3CC(C2)CC1C3 4350247 GHKHJBSGIAKEIK-UHFFFAOYSA-N 324.493 5.022 0 40 DKAB O=C(c1ccccc1)[C@H](SCc1ccccc1)c1ccccc1 5947172 SJPZGYAVPFDKEV-OAQYLSRUSA-N 318.441 5.544 0 40 DKAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 6652238 HWZVPNKFORMAMA-VIFPVBQESA-N 307.180 5.010 0 40 DKAB Cc1cc(C)c(-c2cc(-c3ccccc3)c3ccccc3n2)cc1C 12543980 HLWLJLSBCQPMEI-UHFFFAOYSA-N 323.439 6.494 0 40 DKAB Cc1cc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)oc2cc1C 14257964 ACMDKUGPRNVECG-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB C[C@@H](NCc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2 16576214 OEAQUNWUPZNQGO-DNBYOKIBSA-N 319.492 5.534 0 40 DKAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1C[C@@H]2C[C@@H]3[C@@H]1CC[C@@H]3C2 105601842 HVBYDMBXAJDYRN-ONCHEJIZSA-N 324.251 5.004 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1C 409119459 UGJAPWLOHUHFIB-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB Clc1ccc(CSc2nc3ccccc3[nH]2)c(Cl)c1 122924 OFUYQGCOBZGYKI-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB CC1=C(C)C[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 1693878 AQRCGRWLZDMDSZ-PMACEKPBSA-N 318.416 5.115 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 5591053 YFIXTJYYVOVWAR-SECBINFHSA-N 322.663 5.802 0 40 DKAB CC(C)(O)c1ccccc1C(c1ccccc1)c1ccccc1 5715203 LKJMNSZWGSEJGX-UHFFFAOYSA-N 302.417 5.094 0 40 DKAB Cc1ccc(-c2cnc(SC(C)C)n2Cc2ccccc2)cc1 44085431 FYBMVDYNWVYRNJ-UHFFFAOYSA-N 322.477 5.407 0 40 DKAB CCc1ccccc1NCc1ccccc1OCc1ccccc1 409116728 ONYLNQKTUQXWSD-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB Clc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 156879 JMNMHKRBIRGWDC-UHFFFAOYSA-N 316.813 5.016 0 40 DKAB CC(C)Oc1cc(NC(=O)c2ccccc2)c(Cl)cc1Cl 1392300 FJYZZASPICMNDO-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB CC(C)c1cccc(OCCCOc2cccc(C(C)C)c2)c1 3310490 ZEEDBGHWZDIRFF-UHFFFAOYSA-N 312.453 5.781 0 40 DKAB CC(C)(C)c1cc(C(C)(C)C)c(N=S=O)c(C(C)(C)C)c1 4031905 JAOIVCJMVYLYLL-UHFFFAOYSA-N 307.503 5.607 0 40 DKAB CCSc1ccccc1C(=O)Nc1c(C)cccc1C(C)C 8558727 ABOPBYFPUSJWRY-UHFFFAOYSA-N 313.466 5.483 0 40 DKAB Clc1ccc(CSc2nc(-c3ccccc3)cs2)cn1 49458741 CCDLRBYRCLUVTH-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CC(C)CN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217245 BWINUPIHNBLQIE-SFHVURJKSA-N 318.530 5.299 0 40 DKAB Cc1cccc2nc(-c3ccc(Br)cc3Cl)oc12 73638111 CIBAQSYYCLYCDU-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB C[C@@H]1C[C@H]1c1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1 93176775 CPKBCIWNGQZPGT-VXNVDRBHSA-N 313.615 5.227 0 40 DKAB FC(F)(F)c1ccc2nc(Cl)c(Cl)c(Cl)c2c1 95098203 MLWWIQRYIQOTBH-UHFFFAOYSA-N 300.494 5.214 0 40 DKAB C(/C=C\c1ccccc1)=C/C(=C\c1ccccc1)c1ccccc1 104145824 REAILDGKZFCNSE-MGEBFFRQSA-N 308.424 6.497 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3CCCC[C@]23C)[C@@H]2CCC[C@]21C 118924597 ZQBFWOXZHQOBBR-FSEDFMJGSA-N 318.501 5.351 0 40 DKAB CC(C)c1ccc(CCC(=O)NC(C)(C)CC(C)(C)C)cc1 224596741 ZLRXFSZZNRKWLH-UHFFFAOYSA-N 303.490 5.074 0 40 DKAB Cc1ccc2c(c1)c1nc(C)sc1n2CCc1ccccc1 2223498 ZKSHHZCXDLXVDR-UHFFFAOYSA-N 306.434 5.111 0 40 DKAB Cc1ccc(Nc2c(-c3ccsc3)nc3ccccn23)cc1 4126257 PDGFZSHYRJULDJ-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB Cc1ccc(C)c(OC(=O)c2ccc(Cl)c(Cl)c2)c1C 6053946 PROQHUJMIJFNRS-UHFFFAOYSA-N 309.192 5.138 0 40 DKAB Cc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1C 9141486 NBNBIOWKSQFHDP-UHFFFAOYSA-N 309.796 5.362 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 13788285 RSQFOUCRKYITRQ-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB c1coc(-c2cc(CSc3ccc4ccccc4c3)no2)c1 14200170 CNMNNQMVEQYNGS-UHFFFAOYSA-N 307.374 5.380 0 40 DKAB Cc1cc(/C=C/c2cccc3ccccc23)c2ccccc2c1C 49992035 FXIAWZUVYQFFOG-CCEZHUSRSA-N 308.424 6.780 0 40 DKAB Cc1cc(C(C)(C)C)cc(C)c1C[S@@](=O)Cc1ccccc1 58168094 QOYPSGWTXIVRNN-JOCHJYFZSA-N 314.494 5.050 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212161 ZSUXKBNWEBDMPG-LJQANCHMSA-N 310.441 5.057 0 40 DKAB O[C@@H](c1ccc2c(c1)oc1ccccc12)c1cccc2ccccc12 226296472 PPKUDXKWWNBMHX-QHCPKHFHSA-N 324.379 5.821 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/C=C\[C@H](O)CCCC(=O)O 256134424 KGIJOOYOSFUGPC-ZRSDPIDPSA-N 320.473 5.188 0 40 DKAB in-vitro CCCCC/C=C/C/C=C\C/C=C/C=C/[C@@H]1CCCC(=O)O1 299888629 QZMAEYDIHWEEAF-CYVJJJPESA-N 302.458 5.667 0 40 DKAB CCCOc1c(Cl)cc(CNc2cccc(C)c2)cc1OC 409120782 TZLRVLCWXCDNGX-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB CC(C)[C@@H](C(=O)NC1CCCCCCC1)c1ccc(Cl)cc1 3372360 WWRHYVLSEQKAMC-GOSISDBHSA-N 321.892 5.309 0 40 DKAB CCCCc1cc(CCCC)n2nc(-c3ccccc3)cc2n1 3901471 VYNKTGHVUYTZRE-UHFFFAOYSA-N 307.441 5.082 0 40 DKAB CCc1nc(N[C@@H](C)c2ccccc2)c2oc3ccccc3c2n1 5189409 CVWUJCBTMGBHFZ-ZDUSSCGKSA-N 317.392 5.112 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1ccc(Cl)cc1 16608647 CEPVTJONKPMMAZ-WQVCFCJDSA-N 309.837 5.349 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(=C\CC/C(C)=C/CO)CO 33937796 SUWYPNNPLSRNPS-SAFPOKFTSA-N 306.490 5.097 0 40 DKAB CC(C)(C)c1cc(Cl)c2c(c1)CN(C1CCCCC1)CO2 90484057 JBGXQLSQWZKGDR-UHFFFAOYSA-N 307.865 5.122 0 40 DKAB Cc1ccc(NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 409120172 VPYGEQSFEHETAM-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1cccn2c(NC3CCCCC3)c(-c3ccc(F)cc3)nc12 412104 FZRWAPCBKUEMEU-UHFFFAOYSA-N 323.415 5.193 0 40 DKAB CN(C)CCN1c2ccccc2Sc2ccc3ccccc3c21 1561932 KVZDHXUKCXSLNT-UHFFFAOYSA-N 320.461 5.004 0 40 DKAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@H]2c2cccs2)cc1 8429030 FQRMBFQIQQBFDN-MRXNPFEDSA-N 313.466 5.023 0 40 DKAB Cc1nn2c(c1-c1ccc(Cl)cc1)N=CC[C@H]2c1ccccc1 14607097 YRYPNHVVDXLZCG-KRWDZBQOSA-N 321.811 5.207 0 40 DKAB CCCCc1ccc(-c2ccc(Br)cc2F)cc1 95869831 LDQABRHKJNCPFO-UHFFFAOYSA-N 307.206 5.598 0 40 DKAB CC(C)=CCC/C(C)=C\COC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 104257225 QGSQJRGJFYLTDB-BPOBMRKFSA-N 304.474 5.461 0 40 DKAB C1=C(c2ccccc2)OC(c2ccccc2)=CC1c1cccs1 2292578 MKJZKOWVJMNIQM-UHFFFAOYSA-N 316.425 5.944 0 40 DKAB CCCCCc1ccc(-c2ccc(SC(F)F)nn2)cc1 3201702 HTCDXWCJWKLALM-UHFFFAOYSA-N 308.397 5.191 0 40 DKAB Cc1c(-c2ccccc2)nc(-c2ccc(Cl)c(Cl)c2)n1O 16264950 OOKKSALLNMLGMX-UHFFFAOYSA-N 319.191 5.070 0 40 DKAB Cc1c(C)n(-c2cccc(Br)c2)c2ccccc12 95915564 UUPQCDKFTGQFQH-UHFFFAOYSA-N 300.199 5.010 0 40 DKAB O=C(c1ccc(Oc2ccccc2)cc1)c1cccc(Cl)c1 95917334 CJLZBJCUUYTJOL-UHFFFAOYSA-N 308.764 5.363 0 40 DKAB Cc1ccccc1Nc1c(-c2ccccc2F)nc2ccccn12 427533 XOBWOBFDMBQRIU-UHFFFAOYSA-N 317.367 5.192 0 40 DKAB c1csc(Sc2ccc(Sc3cccs3)s2)c1 2121648 QATPWAAMKAYSGY-UHFFFAOYSA-N 312.531 6.174 0 40 DKAB biogenic NC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21 4777802 AQQGGQAZPPISKG-UHFFFAOYSA-N 307.396 5.071 0 40 DKAB CCOc1ccc2ccccc2c1CN[C@@H](C)c1ccccc1 8325145 BBNWWOQBULVFQS-INIZCTEOSA-N 305.421 5.089 0 40 DKAB Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)c(C)c1 13915949 GVMUWIDDVJSCEE-UHFFFAOYSA-N 301.389 5.223 0 40 DKAB CC(C)CNc1nc(-c2cccc(Cl)c2)nc2ccccc12 149820 VOSHDWGWJPDIEO-UHFFFAOYSA-N 311.816 5.018 0 40 DKAB Cc1ccc(SCC(O)(c2ccccc2)c2ccccc2)cc1 3128432 ZJLJYYDTAWXQJF-UHFFFAOYSA-N 320.457 5.023 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)CCCC[C@]34C)[C@]1(C)CC[C@H]2O 3843652 KMBHTXYKQWTEHF-MTPZLDIWSA-N 304.518 5.560 0 40 DKAB biogenic Cc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1F 6396592 OPJMMRBSFPCAPE-KRWDZBQOSA-N 319.807 5.166 0 40 DKAB O=C(CSc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 6926447 JARPYQSGZQJNIP-UHFFFAOYSA-N 320.885 5.218 0 40 DKAB CC[C@H](C)NCc1c(OCc2ccccc2)ccc2ccccc12 8326622 NAGTTYWVRZFIIE-KRWDZBQOSA-N 319.448 5.307 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@H](c2ccccc2C)C1 14607109 YKIAZFNCNYSXIB-IBGZPJMESA-N 315.420 5.252 0 40 DKAB O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CC=CCC1 23200094 JMPMBKQDEGDDDQ-OAHLLOKOSA-N 309.434 5.133 0 40 DKAB Cc1ccc(C)c(C(=O)Nc2ccc3[nH]c4ccccc4c3c2)c1 44781962 BKZIZMMMNHIUJT-UHFFFAOYSA-N 314.388 5.190 0 40 DKAB CCc1cccc(N(C(=O)OC(C)(C)C)c2cc(C)ccn2)c1 199713608 BVUJPHINBZQHNB-UHFFFAOYSA-N 312.413 5.026 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 253595738 HYRVUPNSVAXEHE-RKGSWTEASA-N 318.501 5.162 0 40 DKAB CCn1c(SCc2cccc(Cl)c2)nc2ccccc21 408692357 KQGRWBSBHDSENY-UHFFFAOYSA-N 302.830 5.002 0 40 DKAB CC[C@@H](C(=O)c1cc(Cl)cc(F)c1Cl)c1ccccc1 575360948 USSRLMXJWSWPPA-GFCCVEGCSA-N 311.183 5.509 0 40 DKAB CCC(=O)Nc1cccc(-c2nc3cc([C@H](C)CC)ccc3o2)c1 570322 XMSNPNVUYUWBIR-CYBMUJFWSA-N 322.408 5.357 0 40 DKAB C[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)c1ccccc1 1664111 AYSBDAMMUKILSP-UTKZUKDTSA-N 300.401 5.457 0 40 DKAB Cc1sc(NC(=O)CCC2CCCC2)nc1-c1ccccc1 2741493 QCJMWZSFMSGGIF-UHFFFAOYSA-N 314.454 5.027 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1 7382788 UVCGQEVRBPMBKP-MRXNPFEDSA-N 322.452 5.053 0 40 DKAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(Cl)cc2)c1 13931181 DCAFJAMOIMIDSJ-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB CCCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1 21503778 PHNLHHVTUQGDPS-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB Clc1ccc2oc(-c3cccc(Br)c3)cc2c1 225686212 UFUUBNIETKJMHF-UHFFFAOYSA-N 307.574 5.516 0 40 DKAB CCCCCCC(=O)Nc1c2c(nc3ccccc13)CCCC2 3904171 PLWWPNGAXPLVDY-UHFFFAOYSA-N 310.441 5.023 0 40 DKAB CC(=O)N[C@@H]1CC[C@H](C2CCCCC2)C[C@@H]1C1CCCCC1 5663112 JBDZDVLYEAXETB-XUVXKRRUSA-N 305.506 5.068 0 40 DKAB CC(C)c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 16575974 OTLPSNDWBKLOOQ-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB CC[C@H](C)Oc1ccc(CNc2cccc(OC(C)C)c2)cc1 19737512 FGEAABNSJLKLCU-INIZCTEOSA-N 313.441 5.263 0 40 DKAB CCCN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217619 VQAPPBLUFDMFON-GOSISDBHSA-N 312.482 5.170 0 40 DKAB Cc1cc(C)c(-c2nc(-c3cccc(N)c3)sc2C)c(C)c1 85397353 BMZZLCIZSDRZLF-UHFFFAOYSA-N 308.450 5.293 0 40 DKAB Cc1ccc(NCc2ccc(OCc3ccccc3F)cc2)cc1 409121827 WTLSRGCWROYDHC-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1ccc(SCCC(=O)Nc2ccccc2C(C)C)cc1 409165921 AXRUOXXRGOWALW-UHFFFAOYSA-N 313.466 5.239 0 40 DKAB CSc1ccc(Sc2ccc(Cl)cc2CN(C)C)cc1 346866 JRDPMZUQBJAAQY-UHFFFAOYSA-N 323.914 5.275 0 40 DKAB Clc1ccc(-c2csc(N3CCCCC3)n2)c(Cl)c1 3325879 JQIBBCXYVWTYPZ-UHFFFAOYSA-N 313.253 5.107 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1ccccc1Oc1ccccc1 4666257 DPLUFPPWDYGXNB-INIZCTEOSA-N 311.425 5.634 0 40 DKAB C[C@@H](CNc1ccc(Cl)cc1)Oc1ccc(C(C)(C)C)cc1 19738366 RXORGURDTMUWKK-AWEZNQCLSA-N 317.860 5.517 0 40 DKAB Brc1cccc(-c2ccc(-c3ccccc3)cc2)c1 59115756 JJKJPQMYYSMPBE-UHFFFAOYSA-N 309.206 5.783 0 40 DKAB Cc1ccccc1NC(=O)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80344068 CKLOHSNFUURJHC-GJZGRUSLSA-N 320.219 5.044 0 40 DKAB Cc1ccc2oc(/C=C\c3ccc(-c4ccccc4)cc3)nc2c1 98177467 LMGKWSSOGCGRMB-UVTDQMKNSA-N 311.384 5.974 0 40 DKAB CCSc1ccccc1NC(=O)CCc1ccc(Cl)cc1 225306765 RKTBSOGXCCYAMB-UHFFFAOYSA-N 319.857 5.023 0 40 DKAB CCC[C@H](C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360621 JUCAUAFRHDOEOG-QMMMGPOBSA-N 312.253 5.343 0 40 DKAB CCCCC(=O)Nc1nc(-c2cccc3ccccc23)cs1 5458495 GZQANDWWVYZKDC-UHFFFAOYSA-N 310.422 5.092 0 40 DKAB CC[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1C 20536314 LFVROOAAJAGTIK-QGZVFWFLSA-N 316.832 5.230 0 40 DKAB Cc1ccccc1COc1ccccc1CNc1ccc(F)cc1 35287341 OWKMVQUDTVBSBP-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C/C(=O)O 64219877 RGPJKRHJQKFQAT-MKRVYSMQSA-N 304.474 6.217 0 40 DKAB Cc1cc2[nH]c(-c3cc(Cl)ccc3Cl)nc2cc1Cl 73639902 BPDLLZSXHOSUPK-UHFFFAOYSA-N 311.599 5.499 0 40 DKAB C[C@]12N=N[C@@](c3ccccc3)([C@H]3C=C[C@H]31)[C@]2(C)Cc1ccccc1 104283412 UCDRWGDSOBDMDD-TWGBQZSLSA-N 314.432 5.171 0 40 DKAB c1ccc2c3c(ccc2c1)N[C@H](c1ccncc1)C1=C3CCCC1 1441024 BQVPZTJCYCAYOO-JOCHJYFZSA-N 312.416 5.729 0 40 DKAB Fc1ccc(-c2csc(SCc3ccccc3F)n2)cc1 8185798 MFWANRXZHOOMLD-UHFFFAOYSA-N 319.401 5.381 0 40 DKAB Cc1c(Cl)cccc1NC(=S)Nc1ccccc1Cl 13787082 QJNUTIDDVKOQHJ-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB CCCCCCCCCCCCCCCCC[C@H](C)C(=O)O 100307399 JEDJVGRAYGJZIE-IBGZPJMESA-N 312.538 6.969 0 40 DKAB CC(C)=CCC/C(C)=C\COC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 104257218 QGSQJRGJFYLTDB-JAEPCABDSA-N 304.474 5.461 0 40 DKAB C(=C/c1nc2ccccc2c2nc3ccccc3n12)\c1ccccc1 104382616 VZNPDTRRAOJNFQ-CCEZHUSRSA-N 321.383 5.206 0 40 DKAB Clc1ccccc1-c1cc2cc(Br)ccc2o1 216944507 QDXWVVJKUONZRB-UHFFFAOYSA-N 307.574 5.516 0 40 DKAB CCCCOc1c(C)cc(NC(=O)C2(C)CCCC2)cc1C 225598281 CYRPOTNPYYYXEY-UHFFFAOYSA-N 303.446 5.001 0 40 DKAB CCOc1c(Cl)cc(CNc2ccccc2C)cc1Cl 409112591 FBSIVLXTDHSPJI-UHFFFAOYSA-N 310.224 5.313 0 40 DKAB C[C]1[C@H](B(Cl)C2=C(C)[C@H]3C[C@@H](C2)C3(C)C)C[C@@H]2C[C@H]1C2(C)C 1560407438 CADKHVGVXLDTJJ-FIDHJVLJSA-N 317.733 6.169 0 40 DKAB CCCC(=O)C/C=C\C/C=C\CCCCCCCC(=O)OC 2061000391 DCXHCGPXIZPWSI-DPTWWRMPSA-N 308.462 5.152 0 40 DKAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(F)(F)CC[C@@]43C)[C@@H]1CCC2=O 4896609 UGAVSMLZIMELFE-DAQSZBFJSA-N 310.428 5.234 0 40 DKAB Oc1ccc([C@@H]2Sc3ssc(=S)c3S2)cc1 5570109 DBQKEUBHCSYWIJ-VIFPVBQESA-N 302.492 5.141 0 40 DKAB CC(C)CC[C@H](CCNc1nccs1)c1ccc(Cl)cc1 6670276 UZKJUYMPMZPARX-OAHLLOKOSA-N 322.905 5.819 0 40 DKAB C[C@@H](Sc1ccccc1Cl)c1nnc(-c2cccs2)o1 6841487 ROXOHUHTDVYSKS-SECBINFHSA-N 322.842 5.305 0 40 DKAB CCN(c1ccccc1C)c1ccc(Br)cc1F 95915718 PNVKHIZEDYSJFA-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB CC1=C[C@H](C)C2(COC([C@@H]3[C@H](C)C=C(C)C[C@H]3C)OC2)[C@@H](C)C1 102136508 CXAHWQODSLYXFB-SEWXXLQLSA-N 318.501 5.206 0 40 DKAB CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc2c(c1)CCCC2 223134311 SNLLWGYVLXXMER-NRFANRHFSA-N 321.464 5.063 0 40 DKAB C[C@@H](CC(=O)c1ccc(-c2ccccc2)c(F)c1)CC(C)(C)C 575357653 QFHITUMYNHDPQO-HNNXBMFYSA-N 312.428 6.138 0 40 DKAB Cc1cc(C)cc(Oc2nc3ccccc3nc2C(F)(F)F)c1 1382042 UOKUTTSHSPUPSC-UHFFFAOYSA-N 318.298 5.058 0 40 DKAB C[C@]12Oc3ccccc3[C@H](c3ccccc3)[C@@]1(C)C2(Cl)Cl 4866318 MLQAYTFGCKSCDF-BBWFWOEESA-N 319.231 5.163 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)c(C)c1 13788708 KPQOVLDRRHDQJW-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C/CC/C=C/CC[C@@H]23)cc1C 108668901 YNYJWHKSWOEMFB-HWNNCWJRSA-N 323.480 5.571 0 40 DKAB CC(C)(C)c1ccc(C(=O)c2c[nH]c3cc(Cl)ccc23)cc1 199720576 NUDLAYBKKNTAMW-UHFFFAOYSA-N 311.812 5.350 0 40 DKAB COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1C(F)(F)F 575360781 MSGNGGBPPZQFRJ-NSHDSACASA-N 316.363 5.359 0 40 DKAB CN(C)c1ccc([C@H]2O[C@H]3CCCC[C@H]3C3=CCCC[C@H]32)cc1 3999072 FMGWLRGHPXVIMS-JSXRDJHFSA-N 311.469 5.109 0 40 DKAB CC(C)CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 6305967 CNMSSPQINIOJFZ-FMIVXFBMSA-N 324.855 5.906 0 40 DKAB CC(C)c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 73638597 YAJYAPMBQBIWJS-UHFFFAOYSA-N 313.400 6.285 0 40 DKAB Cc1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1 95351094 LTYDJQMNXDNFEQ-QINSGFPZSA-N 323.417 5.010 0 40 DKAB Cc1ccc(N(C)c2ccc(Br)cc2Cl)cc1 95915850 XSODZWJFLXMUFF-UHFFFAOYSA-N 310.622 5.179 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@H](c3ccco3)C2=C(O)C1 100716215 CWBOISZNFHJVAE-GOSISDBHSA-N 308.381 5.151 0 40 DKAB CCCCCCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1 575357609 TVBQDLAKGAWYHZ-OAQYLSRUSA-N 308.465 6.186 0 40 DKAB CC[C@@H](C)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 579649 GWRWCXOUUZPXHS-LLVKDONJSA-N 322.235 5.759 0 40 DKAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(Cl)c(F)c1 2517759 DGVRSVQQUBHSKA-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB FC(F)(F)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1 2540144 IYZPYFZTNNKHLF-UHFFFAOYSA-N 318.260 5.509 0 40 DKAB CCCc1cc(-c2nc(-c3ccccc3Cl)cs2)ccn1 8040492 ACTNKRGPVVVFQP-UHFFFAOYSA-N 314.841 5.478 0 40 DKAB Cc1ccc(-c2ncc(Sc3nc4ccccc4s3)o2)cc1 35681815 XNHWFWHVWHIOMQ-UHFFFAOYSA-N 324.430 5.411 0 40 DKAB C[C@]12N=N[C@@](c3ccccc3)([C@H]3CC[C@H]31)[C@]2(C)Cc1ccccc1 104283425 PADNZVDIAXXCGO-TWGBQZSLSA-N 316.448 5.395 0 40 DKAB CC[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1C 225408025 LOOSSNIPVWCYCS-HXUWFJFHSA-N 321.464 5.074 0 40 DKAB CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 256364010 PUTSHCSOTBWQAI-BDTNDASRSA-N 310.610 8.252 0 40 DKAB Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 42193 RLGHTUXATLADBB-UHFFFAOYSA-N 301.798 5.115 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 2146415 FPGVAZYUJMQMHP-UHFFFAOYSA-N 321.423 6.391 0 40 DKAB CCCCn1c(C)[n+](CCCC)c2cc(Cl)c(Cl)cc21 3204262 QYQSCZHOPAPTCR-UHFFFAOYSA-N 314.280 5.144 0 40 DKAB CCCC[C@H](CC)CN(C[C@H](CC)CCCC)[C@H]1C=CCCC1 4901013 RWTYMQKQXYRRMK-BDTNDASRSA-N 321.593 6.830 0 40 DKAB Nc1cc(-c2nc3cc(Cl)cc(Cl)c3o2)ccc1Cl 5891172 YVTMWKIDAAILNF-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB CCCCCCOc1ccc(C(=O)Nc2ccccc2F)cc1 5951262 GUOSBZKYMKFZQY-UHFFFAOYSA-N 315.388 5.037 0 40 DKAB CCCCC/C=C/C/C=C/C/C=C\CCCCC(=O)OCC 6756121 MJLYTDAIYLGSRZ-GKMVSFPRSA-N 306.490 6.139 0 40 DKAB CCCCOc1ccccc1CNc1ccc(OC)c(Cl)c1 19738099 XJVRHAHZUSYOIC-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB Cc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)c(C)c1 67321699 HHUAOPUVDDNHHX-UHFFFAOYSA-N 315.829 5.219 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(O)c(C(C)(C)c2ccccc2)c1 115269697 ONHZKWDILKBQLS-UHFFFAOYSA-N 324.508 6.432 0 40 DKAB CCCC[C@@H](CC)CNC(=O)c1cc2c(ccc3ccccc32)o1 224019563 VUJQDANGKCKBQB-OAHLLOKOSA-N 323.436 5.532 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360996 ZLKLZFDATKVDAU-SNVBAGLBSA-N 306.755 5.758 0 40 DKAB CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCC(C)C 249615 ZRLGQXONUJTYQP-UHFFFAOYSA-N 321.420 5.246 0 40 DKAB CCn1c2ccccc2c2cc(CNc3ccccc3)ccc21 2900302 JRVQQDARQOWJGL-UHFFFAOYSA-N 300.405 5.427 0 40 DKAB Fc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1 4936344 BGLROEQCXZTUFA-OAQYLSRUSA-N 316.379 5.181 0 40 DKAB CCc1cc(=O)oc2c(C)c3oc(C)c(-c4ccccc4)c3cc12 5235571 FPLPKCPLOPUMSO-UHFFFAOYSA-N 318.372 5.385 0 40 DKAB Cc1ccc(/C=C2\SC(=O)N=C2Nc2ccc(C)cc2)cc1 96318935 HKIXXMMXZODGKO-WJDWOHSUSA-N 308.406 5.022 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@@H]2C[C@H]3CC[C@H]2C3)c1 102769292 FCWHDSZGWRJEIK-QOKNQOGYSA-N 307.393 5.201 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1ccc(C(C)(C)C)cc1 296388 ICJPIRATYWNXAL-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB CCN(CC)[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 346393 GGNVCJRUKKSYML-INIZCTEOSA-N 317.885 5.430 0 40 DKAB Cc1cccc(C)c1NC(=O)CSc1ccc2ccccc2c1 4886681 MGFPWRXHOQEMCY-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 5795305 IJIWDXCJLISUKB-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB Cc1ccc(S[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 6426958 JVKAHIDLTABDPI-NRFANRHFSA-N 318.441 5.711 0 40 DKAB CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC(=O)O 13587452 DTMJFRNHKXMKBD-IWZNPOATSA-N 324.505 5.876 0 40 DKAB Cc1cc2cc[nH]c2cc1NC(=O)c1c(Cl)cccc1Cl 390835192 GGKNNTXQGWNFQP-UHFFFAOYSA-N 319.191 5.035 0 40 DKAB CCCOc1ccc(CNc2ccc(C)cc2C)cc1Cl 409116932 VSIJSQBWGOWPGB-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB c1ccc2c(c1)C[C@H](c1ccc3ccccc3c1)c1ccccc1-2 2077486 XZJGEQFYFHYWTH-XMMPIXPASA-N 306.408 6.195 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)CCc1c[nH]c2ccccc12 7264153 YDPKDVDRVSXKIT-UHFFFAOYSA-N 320.436 5.171 0 40 DKAB c1ccc(Oc2ccc(NCc3ccc4[nH]ccc4c3)cc2)cc1 15424281 YMXNYYLVLDKQDX-UHFFFAOYSA-N 314.388 5.572 0 40 DKAB CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 21992287 SHGAZHPCJJPHSC-WBBXYVSWSA-N 300.442 5.603 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1C 225366720 NRQKIXUUZWYGDK-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB CCc1ccccc1NC(=O)CCc1ccc(Cl)cc1Cl 225366767 GOQRBZXTHCJXTO-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 253497895 YMYYMYRWMQZHAW-LPGXWRPBSA-N 316.529 5.726 0 40 DKAB O=C(Nc1c(F)cccc1F)c1cc2c(ccc3ccccc32)o1 408608662 OKTBFUMQOUEMRK-UHFFFAOYSA-N 323.298 5.117 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1C 409114343 HDVNBXHVJZXZDX-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CC(C)(C)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 2362804626 BICJSKQLVZWOHY-UHFFFAOYSA-N 318.545 6.756 0 40 DKAB CC(C)(C)c1ccc(CSc2nc3ccccc3s2)cc1 2689298 RHVLFBWGXUSNQE-UHFFFAOYSA-N 313.491 5.886 0 40 DKAB Fc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 4670495 PSBSLSYFKNSBCK-NRFANRHFSA-N 316.379 5.181 0 40 DKAB Clc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1 43257981 KNISRLUIKIPREA-UHFFFAOYSA-N 304.780 5.550 0 40 DKAB Cc1cc(-c2csc(Nc3ccccc3Cl)n2)ccc1F 44928828 ADWZCLZOPFYZDP-UHFFFAOYSA-N 318.804 5.655 0 40 DKAB CCOC(=S)SC(F)(F)Sc1ccc(Cl)cc1 97436611 KHBNIVKWPJEJRX-UHFFFAOYSA-N 314.831 5.037 0 40 DKAB CCCOc1ccc(CNc2cccc(Cl)c2C)cc1OC 409110633 XFKNDRLBRSWVIM-UHFFFAOYSA-N 319.832 5.058 0 40 DKAB CC[C@@H](C(=O)c1cccc(C(F)(F)F)c1C)c1ccccc1 575361117 RFEMFRNJPLSORJ-CQSZACIVSA-N 306.327 5.390 0 40 DKAB CC(C)[C@@H]1CC[C@@](C)(C(=O)Oc2ccccc2-c2ccccc2)C1 1596199 KFZCMJSZXQYMFT-XMSQKQJNSA-N 322.448 5.721 0 40 DKAB CNc1ccc2c(c1)/C(=C/c1ccc(Cl)cc1)c1ccccc1-2 1608838 LCQINHHLWUAISM-UDWIEESQSA-N 317.819 5.951 0 40 DKAB CSc1nc2cc3c(cc2s1)Sc1ccccc1N3 3159143 JAEAOLZTPUURLT-UHFFFAOYSA-N 302.449 5.226 0 40 DKAB CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4743460 QWUGXTUSOZVHEM-UZCUGSDUSA-N 302.502 5.336 0 40 DKAB biogenic,in-vitro C[C@@H](NC(=O)c1ccccc1Oc1ccccc1)c1cccs1 12784324 HVGKEGSYUNYQQI-CQSZACIVSA-N 323.417 5.031 0 40 DKAB Clc1ccc(-c2nc3cccc4cccc([nH]2)c43)c(Cl)c1 169965474 JTVIPNGWWMIFSN-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB C[C@H](CC(=O)c1ccc(C(F)(F)F)c(Cl)c1)CC(C)(C)C 575360819 OSAMXEZUXPVIRS-SNVBAGLBSA-N 320.782 6.004 0 40 DKAB C(=C/c1cccc2ccccc12)\c1ccc(-c2ccccc2)cc1 2022116 CZVOZGZTQHYDST-OBGWFSINSA-N 306.408 6.677 0 40 DKAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 3130185 KILJZMHHKHBHGS-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB Clc1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1 5012408 JHBKUPTYBGKXKP-UHFFFAOYSA-N 324.836 5.307 0 40 DKAB CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 14629516 ULNYBZCLTLHZOW-UHFFFAOYSA-N 323.358 5.768 0 40 DKAB Cc1cc(C)c2nc(-c3cc(N)c(Cl)c(Cl)c3)sc2c1 73635485 UNQJTBWFXZCWSM-UHFFFAOYSA-N 323.248 5.469 0 40 DKAB Cc1cccc2ccn(-c3ccc(Br)cc3Cl)c12 95915884 PANMVOSMXNUGRA-UHFFFAOYSA-N 320.617 5.355 0 40 DKAB CC[C@H](C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 390291965 PDGINPYPPWWSCT-NRFANRHFSA-N 300.401 5.730 0 40 DKAB CCCCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 3072997 PQLSAGSKLOVHAU-UHFFFAOYSA-N 319.404 5.167 0 40 DKAB Cc1cc2cccc(C)c2nc1SCc1ccccc1Cl 4167453 OLBIEUAGWUAOES-UHFFFAOYSA-N 313.853 5.797 0 40 DKAB CC[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4403822 BOZVXNYLOGJCKG-APQLOABGSA-N 304.474 5.430 0 40 DKAB Clc1cccc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c12 20156730 NBSXVFLXBQNATD-UHFFFAOYSA-N 304.780 5.550 0 40 DKAB CCCCCc1cc(O)c(CC=C(C)C)c(O)c1CC=C(C)C 35465954 ZVLQJRXSGVAHOI-UHFFFAOYSA-N 316.485 5.848 0 40 DKAB biogenic,in-vitro Cc1cc(C)cc(NCc2ccc(-c3ccc(Cl)cc3)o2)c1 226239930 NHRSOEHIIPAUHQ-UHFFFAOYSA-N 311.812 5.829 0 40 DKAB CC(C)CC[C@H](C)Nc1ccc(N[C@@H](C)CCC(C)C)cc1 95866623 ZJNLYGOUHDJHMG-ROUUACIJSA-N 304.522 6.160 0 40 DKAB Nc1cc2c(cc1C=Cc1ccccc1)C[C@@H](c1ccccc1)N2 2049238500 OITGCMABNQUAFL-NRFANRHFSA-N 312.416 5.149 0 40 DKAB CC(C)CCOc1ccc(-c2ccc(Br)cc2)cc1 2297736033 KDVXZWVTGZVSPI-UHFFFAOYSA-N 319.242 5.541 0 40 DKAB CC[C@H](C(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1 2632308 DVCQZWPOJUCENN-HNNXBMFYSA-N 321.392 5.134 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1 6923973 FUWIGXIEBNDIPS-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB O=C(CC1CCCC1)Nc1ccc(-c2nc3ccccc3o2)cc1 12699760 CRNKQEGOHXWVOY-UHFFFAOYSA-N 320.392 5.014 0 40 DKAB CSc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1 16212235 FNOUQULUSPQUDN-UHFFFAOYSA-N 322.886 5.179 0 40 DKAB c1ccc([C@@H]2O[C@@H]3CCCCCC[C@@]3(c3ccccc3)S2)cc1 17299322 CKXGEQBJOABMMY-NJYVYQBISA-N 324.489 6.067 0 40 DKAB CC(C)c1cccc(NC(=O)c2ccc(-c3ccccc3F)o2)c1 39969260 KNISOSAXLYFTPM-UHFFFAOYSA-N 323.367 5.461 0 40 DKAB Cc1nc(SC2CCCCC2)ccc1C(=O)c1ccccc1 72224877 AWRWOROKGUKZJU-UHFFFAOYSA-N 311.450 5.046 0 40 DKAB CC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C)cc3)cc2)CC1 100003872 JRYFWCUZUPSCIL-HDICACEKSA-N 322.448 5.898 0 40 DKAB Cc1sc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1C 83293 MHSJFGSXEPGWHC-UHFFFAOYSA-N 323.343 5.071 0 40 DKAB Cc1sc2ncnc(Nc3ccc4ccccc4c3)c2c1C 90239 PQHPZEMFCFNZJO-UHFFFAOYSA-N 305.406 5.205 0 40 DKAB C[C@H](c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 1668064 TUIJIMOAYNJLNP-MRXNPFEDSA-N 301.389 5.091 0 40 DKAB Cc1cc(C)c2oc(=O)cc(-c3cc4cc(Cl)ccc4o3)c2c1 2130522 RCKPYRBKLVMTSW-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic CCc1cccc2c(-c3nc(N)sc3-c3ccccc3)c[nH]c12 7763009 QHJCYYXKVPWPQV-UHFFFAOYSA-N 319.433 5.103 0 40 DKAB Fc1ccc(-c2csc3ncnc(Oc4ccccc4)c23)cc1 7777924 IGPXEBNFPOEWGV-UHFFFAOYSA-N 322.364 5.290 0 40 DKAB Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)c(C)s2)n1 67322027 LUKKSENOIWKSGC-UHFFFAOYSA-N 313.401 5.013 0 40 DKAB N[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1 1554770573 BLAZRDVQEKZTCJ-CYBMUJFWSA-N 320.141 5.060 0 40 DKAB Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1C 989753 LMURQDWGJOTRCC-UHFFFAOYSA-N 313.400 5.127 0 40 DKAB Cc1cc(C(=O)c2ccccc2)cnc1SC1CCCCC1 72222791 OFIFZXSZCACNLO-UHFFFAOYSA-N 311.450 5.046 0 40 DKAB Cc1cc(C)c(C(c2c(C)cc(C)cc2C)C(F)(F)F)c(C)c1 72265623 GSBMPNZABNDPEA-UHFFFAOYSA-N 320.398 6.231 0 40 DKAB in-vitro Oc1c(Cl)cc(-c2nc3cc(Cl)ccc3o2)cc1Cl 226291181 OPICKACBGNJOML-UHFFFAOYSA-N 314.555 5.161 0 40 DKAB CN(c1ccccc1)c1cc(/C=C/c2ccccc2)nc(Cl)n1 256054792 XUXPPWLFXZOEID-OUKQBFOZSA-N 321.811 5.068 0 40 DKAB O=C(O)CCC/C=C/C/C=C/C/C=C\C/C=C\CCCCCO 261143858 NNDIXBJHNLFJJP-CFDFMANGSA-N 320.473 5.189 0 40 DKAB in-vitro Cc1ccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1C 89271 MIQIHAHRUUWRKQ-LLVKDONJSA-N 323.465 5.177 0 40 DKAB O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccccc1 3122349 FWHSKMZYMIEBIT-UHFFFAOYSA-N 324.320 5.398 0 40 DKAB CCCCCCOc1ccccc1CN[C@@H](C)c1ccccc1 3149696 LCYZWTKDGXYSFU-SFHVURJKSA-N 311.469 5.497 0 40 DKAB O=C(O)[C@H](c1ccccc1)[C@@H]1CCCC[C@@H]1C1CCCCC1 5707460 NBIUKSZVUJVMSR-GUDVDZBRSA-N 300.442 5.242 0 40 DKAB Cc1cccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)c1 6809855 ZZXVLTYQUYOTBT-UHFFFAOYSA-N 307.393 5.046 0 40 DKAB C(=C\c1nc2ccccc2nc1-c1ccccc1)\c1ccccc1 17355077 CUNYQVMTTZFIMD-NXVVXOECSA-N 308.384 5.467 0 40 DKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1 20455186 CVPZSWFKDBBGHP-INIZCTEOSA-N 319.857 5.158 0 40 DKAB CCCCCc1ccc(C(=O)c2cncc3ccccc23)cc1 45028902 DRYCQYMJLHUTCR-UHFFFAOYSA-N 303.405 5.199 0 40 DKAB Cc1cccc2sc(-c3cc(N)c(Cl)cc3Cl)nc12 45946666 PEMNYDQVKOPTAF-UHFFFAOYSA-N 309.221 5.161 0 40 DKAB CCCCC[C@H]1C[C@@H]1C[C@H]1C[C@@H]1CCCCCCCC(=O)O 144565940 CONYTTFKIUJZOF-INDMIFKZSA-N 308.506 6.044 0 40 DKAB Clc1ccccc1Nc1ncnc(Cl)c1-c1ccccc1 217690699 DJCQCMGQZVUGNJ-UHFFFAOYSA-N 316.191 5.194 0 40 DKAB Cc1ccc(NC(=S)NC2(c3ccccc3)CCCC2)c(C)c1 225841515 SENAIYIYPKQIJG-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 4403864 YPGLTKHJEQHKSS-STBDEUKGSA-N 306.490 5.366 0 40 DKAB in-vitro Cc1ccc(CSc2nc(C)nc3c2oc2ccccc23)cc1 5180047 CTESPRKLTOBOCZ-UHFFFAOYSA-N 320.417 5.285 0 40 DKAB Cc1ccc(C)c(NC(=O)/C=C/c2cc3cc(C)ccc3o2)c1 67339635 WZLMKHJJALAWTL-VQHVLOKHSA-N 305.377 5.010 0 40 DKAB C(=C/c1ccccc1)\COc1ccc2occ(-c3ccco3)c2c1 96116541 OHUCJKHRZNJLCA-XBXARRHUSA-N 316.356 5.785 0 40 DKAB biogenic O[C@H](c1ccc2c(c1)oc1ccccc12)c1ccccc1Cl 226296538 MATHGYJWHCVVIG-LJQANCHMSA-N 308.764 5.321 0 40 DKAB CCC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1 570190 OHVCETYPKFZZFI-LLVKDONJSA-N 314.816 5.634 0 40 DKAB CC(C)(C)c1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc1 4816423 VLBDOYWACKYQHA-UHFFFAOYSA-N 323.480 5.425 0 40 DKAB c1cc(NCc2cccs2)cc(NCc2cccs2)c1 5484271 VTEWDLSPEYOZTC-UHFFFAOYSA-N 300.452 5.034 0 40 DKAB Oc1ccc([C@H]2Sc3ssc(=S)c3S2)cc1 5570069 DBQKEUBHCSYWIJ-SECBINFHSA-N 302.492 5.141 0 40 DKAB Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc2ccccc2s1 8586567 NOHRUJYHRLMFEI-UHFFFAOYSA-N 324.449 5.256 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CCC[C@@H]2C3c2ccccc2)cc1C 12462230 UUYFCUCKYNHHLB-WHSGIHJSSA-N 319.448 5.072 0 40 DKAB CC(C)[C@@H]1O[C@H]2c3cccc4cccc(c34)[C@@H]2N1c1ccccc1 13111009 JQNZEWLIHFYAOQ-FKBYEOEOSA-N 315.416 5.455 0 40 DKAB ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1 17465832 RKERNVBCOIOPFR-QPJJXVBHSA-N 318.030 6.018 0 40 DKAB COc1ccc(Cl)cc1Nc1cc(C)c2cc(C)ccc2n1 178556 HLWMLYNEZWIYMO-UHFFFAOYSA-N 312.800 5.257 0 40 DKAB O=C1C[C@H](c2ccccc2Cl)[C@@H](c2ccccc2Cl)C1 1713614 LHCVHSHSTUVDDX-HUUCEWRRSA-N 305.204 5.224 0 40 DKAB CCCCCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1 3102872 XIDZJNNIQULZDL-UHFFFAOYSA-N 323.392 5.254 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)CCCC3)cc1 5165586 IUSCHIQYOUKZHG-UHFFFAOYSA-N 303.450 6.242 0 40 DKAB Cc1ccc(-c2ccn(-c3cccc(Cl)c3)c(=S)n2)cc1 5740445 QAAWFXUHEMICQN-UHFFFAOYSA-N 312.825 5.231 0 40 DKAB Clc1ccc2oc(-c3ccc(Br)cc3)cc2c1 205026362 VEXLFFZFDVLELS-UHFFFAOYSA-N 307.574 5.516 0 40 DKAB COCCCc1nc(-c2ccc(-c3ccccc3)cc2)cs1 520431175 KAPWQAAYZCIHQD-UHFFFAOYSA-N 309.434 5.056 0 40 DKAB Fc1ccc(SCSc2ccc(F)cc2F)c(F)c1 584599544 ABUUHVNLRGOTIY-UHFFFAOYSA-N 304.333 5.085 0 40 DKAB CCCCCOc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 1781030 WYRHTXWTSRBIJU-UHFFFAOYSA-N 317.816 5.161 0 40 DKAB CC[C@H](C)C(=O)Nc1ccccc1Oc1ccccc1Cl 32899047 IWWYAUARFZACKD-LBPRGKRZSA-N 303.789 5.117 0 40 DKAB COc1ccccc1/C=C/c1nc(-c2ccc(C)cc2)cs1 6300932 LKDBZESFHCLLBD-VAWYXSNFSA-N 307.418 5.298 0 40 DKAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1CC1(Cl)Cl 7668807 VSIMYEHSYRNTSV-CYBMUJFWSA-N 314.256 5.066 0 40 DKAB c1csc(-c2nc(CSc3ccc4ccccc4n3)co2)c1 8747617 VSOZUHJQPFNJNE-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB Cc1ccc(-c2ccnc(-c3cc(Cl)cc(Cl)c3)n2)cc1 16311155 NDYZSGAQUHHBNE-UHFFFAOYSA-N 315.203 5.426 0 40 DKAB Cc1ccc2oc(-c3c(Cl)cc(Cl)c(N)c3C)nc2c1 569846 GVQIAZDJPWVWMA-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB Clc1ccc(SCCSc2ccc(Cl)cc2)cc1 1724589 QCCIQLSVFMEUDX-UHFFFAOYSA-N 315.290 5.878 0 40 DKAB C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(C(C)(C)C)cc1 13648792 ASTQOMIHORBGMH-CYBMUJFWSA-N 315.844 5.129 0 40 DKAB O=C(CSCc1ccccc1)c1ccc(-c2ccccc2)cc1 16480843 NQGWNKSAPUMROA-UHFFFAOYSA-N 318.441 5.470 0 40 DKAB CC[C@@H](C)c1ccccc1O[C@@H](C)CNc1cc(C)cc(C)c1 19737760 LVBPBHSCRNCHOO-MSOLQXFVSA-N 311.469 5.696 0 40 DKAB N=C1N(c2ccccc2Cl)Cc2ccccc2C12CCCC2 27986542 HAPIJGVDINPORN-UHFFFAOYSA-N 310.828 5.149 0 40 DKAB CC(C)(C)c1cc(N2Cc3ccccc3C2=N)cc(C(C)(C)C)c1 102131461 JNYFLJJDJBVIEC-UHFFFAOYSA-N 320.480 5.627 0 40 DKAB CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)cc1C 225650927 JHKUPRVTGUCNHW-FQEVSTJZSA-N 309.453 5.110 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(F)(F)C[C@H]12 254434903 RRNYLJMGACOQAW-OMLOWWJASA-N 310.428 5.234 0 40 DKAB O=C(CCc1ccccc1)c1ccc(C(F)(F)F)cc1Cl 575361624 ZQJZIFJMGZVPRN-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB Clc1cccc(-c2cccc3cccc(-c4ccccc4)c23)c1 1857775487 GAZZNMMXCAXVSP-UHFFFAOYSA-N 314.815 6.827 0 40 DKAB Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1 1392417 DCPRBQKGRRCVLV-UHFFFAOYSA-N 301.798 5.287 0 40 DKAB Clc1ccc(CSCc2cc(Cl)sc2Cl)cc1 2574907 NFURHVIBDYSGLX-UHFFFAOYSA-N 323.697 6.142 0 40 DKAB OC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1 5048940 DPNBDPGFMYWZJL-UHFFFAOYSA-N 310.396 5.124 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C\C(=O)O 31162532 NLVMTSRTOGOFQD-FPXDUWJXSA-N 304.474 5.596 0 40 DKAB biogenic,in-vitro CCCC[C@H](CC)C(=O)c1ccc(OC)c(C(F)(F)F)c1 575361270 WHWNTQXENAZAQH-NSHDSACASA-N 302.336 5.113 0 40 DKAB Cc1oc2cc3oc(=O)c4c(c3cc2c1-c1ccccc1)CCC4 95185 URNLXYAITJMFDP-UHFFFAOYSA-N 316.356 5.003 0 40 DKAB biogenic Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1ccncc1 1281060 DUCXXVOOYNZBDL-NRFANRHFSA-N 313.404 5.073 0 40 DKAB CN(C)Cc1c(-c2ccccc2)oc(-c2ccccc2)c1Cl 1706352 PWNJESDRSFCUIL-UHFFFAOYSA-N 311.812 5.329 0 40 DKAB CC(C)(C)c1cc(CNC2CCCC2)cc(C(C)(C)C)c1O 4681266 OOWWQKQMVRNHMX-UHFFFAOYSA-N 303.490 5.019 0 40 DKAB CC(C)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 4742865 DNZQBSNBDJVQIN-FAWMDMTCSA-N 316.529 5.582 0 40 DKAB Cc1ccccc1NC(=S)Nc1ccc(SC(F)F)cc1 5559586 GVYVTEIVQXXURR-UHFFFAOYSA-N 324.421 5.119 0 40 DKAB Clc1ccc(/C=C/c2nc3ccccc3s2)c(Cl)c1 5705087 PBCICVXDJSTJNA-SOFGYWHQSA-N 306.217 5.774 0 40 DKAB O=C(Nc1ccc(Cl)cc1)c1cccc2c(Cl)cccc12 14258234 CPIBFNONSMBVPF-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB Cl/C(=C/c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1 33577905 SJMAWNZUOIEZKX-XYOKQWHBSA-N 323.610 5.607 0 40 DKAB CC[C@@H](OC(C)C)c1ccc(Br)c2ccccc12 85391205 PCAVISGNFPLQKU-MRXNPFEDSA-N 307.231 5.478 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3S[C@@H](c3ccccc3)C2=C(O)C1 102602474 XMPSFRQOZFMUMQ-XCLFUZPHSA-N 321.445 5.848 0 40 DKAB C[C@@H](CC(=O)c1ccc(OC(F)(F)F)cc1)CC(C)(C)C 378882716 IZLSEOQBUPENFX-NSHDSACASA-N 302.336 5.230 0 40 DKAB Fc1ccccc1[C@@H]1CC(c2ccco2)=Nc2ccccc2S1 4079543 NNGUFOMHTYTWMN-IBGZPJMESA-N 323.392 5.777 0 40 DKAB COc1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1 7846165 WUKPYYZAGPOLLC-UHFFFAOYSA-N 301.798 5.139 0 40 DKAB Cc1ccc(Nc2nccc(-c3ccc(C)c(C)c3)n2)cc1C 40857239 MSHNAZDPBUWIQY-UHFFFAOYSA-N 303.409 5.121 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@@H]3[C@@H]12 254837352 YIPPZFZAOZATKK-GMSFPVLESA-N 318.501 5.351 0 40 DKAB O=C(c1ccc(Cl)cc1)n1c2ccccc2c2ccccc21 2215884 IGMRKLGZPITKNJ-UHFFFAOYSA-N 305.764 5.136 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1cccc(Cl)c1Cl 3553964 GRUZBQRLNNSZOX-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB CCCCCC1CCC(C(=O)Oc2ccc(OCC)cc2)CC1 3894516 MQMODHKFYZEGRC-UHFFFAOYSA-N 318.457 5.377 0 40 DKAB C[C@@H](CC(=O)Nc1ccccc1SC(F)F)c1ccccc1 12553190 KYXVLCMTQQCNFM-LBPRGKRZSA-N 321.392 5.134 0 40 DKAB CCCCc1ccc(NCc2ccc(Cl)cc2Cl)cc1 21812772 CZLQMCNEJWOGQR-UHFFFAOYSA-N 308.252 5.948 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@@H]32)c1C 585162591 VZJYFAZDSQEGOH-RFYHQAPCSA-N 323.480 5.571 0 40 DKAB Oc1ccc([C@H]2Oc3ccccc3C=C2c2ccccc2)cc1 1610275 XYDAHTZKBPXZMI-OAQYLSRUSA-N 300.357 5.067 0 40 DKAB Cc1ccccc1C(=O)Oc1ccc(Oc2ccccc2)cc1 1613641 HZQHGPAVFRRYIE-UHFFFAOYSA-N 304.345 5.007 0 40 DKAB CCCOc1ccc(C(=O)Nc2ccccc2[C@@H](C)CC)cc1 6265023 BAEHSNYHKOPRQR-HNNXBMFYSA-N 311.425 5.241 0 40 DKAB CCCn1cc(/C=C2/Sc3ccccc3C2=O)c2ccccc21 6325144 LGLPXSWGUILZJQ-XDHOZWIPSA-N 319.429 5.381 0 40 DKAB Cc1ccc2nc(-c3cccs3)c(Nc3ccccc3)n2c1 6733170 AWPSHFGNNNKPAF-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB CC(C)=CC[C@]1(C)O[C@H](c2ccc(C)cc2)[C@H]2C[C@@H]1CC=C2C 12658342 WGPVZCWLQOOYBU-KJJMTIBFSA-N 310.481 6.154 0 40 DKAB c1csc(-c2ccc(-c3ccc(-c4cccs4)cc3)cc2)c1 16430726 BPOMLWXIMWKJQV-UHFFFAOYSA-N 318.466 6.811 0 40 DKAB COc1cccc(-c2nc3cccc(Cc4ccccc4)c3o2)c1 57352446 YGQCNSJCGYWGSB-UHFFFAOYSA-N 315.372 5.094 0 40 DKAB Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Nc2cccc(C)c2)cc1 84148739 VLHHVZIRTSSXEN-FXAWDEMLSA-N 322.452 5.309 0 40 DKAB Cc1cc(C)c2oc(-c3ccc4c(c3)-c3ccccc3C4)nc2c1 216773616 QKIVAJFKWLCERP-UHFFFAOYSA-N 311.384 5.683 0 40 DKAB CCCC(CCC)C(=O)c1c(C)cc(Br)cc1C 575362292 DZYJICLBOYJWMH-UHFFFAOYSA-N 311.263 5.465 0 40 DKAB Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3)sc2c1 380986 XWSPVEZHUAKCKU-UHFFFAOYSA-N 301.798 5.115 0 40 DKAB Cc1ccccc1C(=O)Nc1ccccc1Oc1ccccc1 383562 ZDMPYOXRCQNRQC-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB O=C(Nc1ccccc1Cl)Oc1ccccc1-c1ccccc1 1732634 ZFEAVBAKAHMJAF-UHFFFAOYSA-N 323.779 5.618 0 40 DKAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC=C2C[C@@H](C(=O)O)CC[C@@]21C 3846819 UCINWPUBLZMXTQ-JIZZLUJTSA-N 324.464 5.171 0 40 DKAB biogenic O=C1/C(=C\c2ccc(-c3ccccc3)o2)Sc2ccccc21 6496224 GSPDRPOOZRNJOA-LDADJPATSA-N 304.370 5.276 0 40 DKAB Fc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)c(Cl)c1 226248038 CVUXWGXVDUEWRN-UHFFFAOYSA-N 312.731 5.078 0 40 DKAB CCc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 379478487 KKYOSHQXCLRNAZ-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB CCCCOP(=O)(Nc1ccc(Cl)cc1)OCCCC 1737414 ZRZBGSJWHDHUIX-UHFFFAOYSA-N 319.769 5.493 0 40 DKAB CSc1ccc(CCC(=O)c2cccc(C(F)(F)F)c2)cc1 2516674 ZZMTWMHZTOGMHL-UHFFFAOYSA-N 324.367 5.243 0 40 DKAB CC1=C[C@@H](C)[C@H](C2OCC3(CO2)[C@@H](C)C=C(C)C[C@H]3C)[C@@H](C)C1 4020803 CXAHWQODSLYXFB-DBOPMHQPSA-N 318.501 5.206 0 40 DKAB Clc1ccccc1Cn1ccc2cc(Br)ccc21 6756796 NFAOUBJEAMMZHB-UHFFFAOYSA-N 320.617 5.106 0 40 DKAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(-c3ccccc3)c2C1 6950507 JMILHNKZTQGYEH-KRWDZBQOSA-N 315.460 6.053 0 40 DKAB C1=CC[C@@H](c2nc(-c3cccs3)c(-c3cccs3)[nH]2)CC1 18194340 JEBJFETWOUNUDK-GFCCVEGCSA-N 312.463 5.690 0 40 DKAB O=C(CCNc1ccc(-c2ccccc2)cc1)c1ccccc1 26959046 HIRGYFKPQVESFY-UHFFFAOYSA-N 301.389 5.039 0 40 DKAB Cc1ccc([C@H](C)NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 30869703 LGWYVYLDNNRFIR-KRWDZBQOSA-N 323.480 5.103 0 40 DKAB CSc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1 32968919 SNMYRBFHUJPOPD-UXBLZVDNSA-N 317.841 5.022 0 40 DKAB Cc1ccc(-c2nc(CN3CCC[C@H]3c3ccsc3)co2)cc1 48287079 XWAQAEDZCIRHGV-SFHVURJKSA-N 324.449 5.049 0 40 DKAB Cc1cc(C)cc([C@H](C)N[C@H](c2ccccc2)c2ccncc2)c1 95967465 ZYDGHMUHTKUTIW-PGRDOPGGSA-N 316.448 5.139 0 40 DKAB Cc1cc(-n2cccc2)cc2nc(-c3ccc4ccccc4c3)oc12 226246825 PWGMORPUJNKYPR-UHFFFAOYSA-N 324.383 5.747 0 40 DKAB Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)c1 1504250342 HLMIHQRWUUZZJE-UHFFFAOYSA-N 306.205 5.223 0 40 DKAB Cc1c(Cl)cccc1N1COc2ccc3ccccc3c2C1 98337 KHVTWWFHHOHUES-UHFFFAOYSA-N 309.796 5.158 0 40 DKAB Cc1ccc(-c2noc(-c3cc(Cl)ccc3Cl)n2)cc1 579669 NCIREYVKKAOHRX-UHFFFAOYSA-N 305.164 5.019 0 40 DKAB CC[C@@H](C)c1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1 1003002 MYTNPKRBICYZTC-CQSZACIVSA-N 319.404 5.202 0 40 DKAB CC1=C[C@H](C)[C@H](C2OCC3(CO2)[C@@H](C)C=C(C)C[C@H]3C)[C@H](C)C1 2296193 CXAHWQODSLYXFB-ZUBKUISCSA-N 318.501 5.206 0 40 DKAB Cc1ccc([C@H]2N=C(O)c3c(-c4ccccc4)csc3N2)cc1 4571811 NLGZSTSAVJRLAA-KRWDZBQOSA-N 320.417 5.152 0 40 DKAB Cc1cc(O)c2c(Cl)ccc(Oc3ccc(Cl)cc3)c2n1 12445424 WYULDNOXGPJQCP-UHFFFAOYSA-N 320.175 5.348 0 40 DKAB CCCCOc1ccc(NCc2ccc(OCCC)cc2)cc1 19738144 MAPJLBLTBAXSID-UHFFFAOYSA-N 313.441 5.266 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3N[C@H](c3ccccc3)C2=C(O)C1 102602454 NBBRVUQORDMCFK-ZUOKHONESA-N 304.393 5.168 0 40 DKAB Cc1ccccc1NCc1cccc(OCc2ccccc2F)c1 409110621 XDMSDVFDTCFGAB-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB Cc1c(C(=O)COCc2ccccc2)cccc1-c1ccccc1 575358427 MMBSBJYOKQQLAY-UHFFFAOYSA-N 316.400 5.062 0 40 DKAB CCOP(OCC)[C@H](Nc1ccccc1)c1ccccc1 305548 HYMLODPXRHWIEB-KRWDZBQOSA-N 303.342 5.182 0 40 DKAB Cc1cc(NC(c2ccccc2)c2ccccc2)nc2ccccc12 1708738 LXJZPMPKFXYPHL-UHFFFAOYSA-N 324.427 5.745 0 40 DKAB COc1ccc([C@H](CCN[C@@H](C)c2ccccc2)C(C)C)cc1 1836396 FSRSEQHPNWNBKP-LAUBAEHRSA-N 311.469 5.176 0 40 DKAB Cc1ccc2[nH]c(C)c(CC(=O)Nc3ccc(C(C)C)cc3)c2c1 4815618 YPVRXISINVOTNK-UHFFFAOYSA-N 320.436 5.089 0 40 DKAB O=C(OC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 6120398 IVLOTQAPQZRJEZ-UHFFFAOYSA-N 322.791 5.286 0 40 DKAB CC(C)Sc1ccccc1C(=O)Nc1cccc(Cl)c1 8041247 JVAYFWOOXQIMRS-UHFFFAOYSA-N 305.830 5.093 0 40 DKAB Cc1ccc2nc(-c3ccc(Cl)cc3Br)oc2c1 73638195 OEWUNKSYAXLGPT-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccc(C(C)C)cc1)N2 382417 ATDRSNYKVRZHHI-NRFANRHFSA-N 317.436 5.263 0 40 DKAB CC(=O)c1c(Sc2ccc(C)cc2)nc2ccccc2c1C 1387844 ARNBAMWIAKKXEF-UHFFFAOYSA-N 307.418 5.205 0 40 DKAB Cc1ccc(NC(=O)C2[C@@H]3CCC=CCCC=CCC[C@@H]23)c(C)c1 3060876 VNWXMAQEDSQWPX-AQFHOAJTSA-N 323.480 5.571 0 40 DKAB CCC[C@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 3432716 NAFCRKQZYIPDST-INIZCTEOSA-N 301.817 5.171 0 40 DKAB CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4684259 BTAURFWABMSODR-TWRRNRRFSA-N 304.474 5.286 0 40 DKAB in-vitro CCC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21 13574542 LHLPRZFCGLUNIB-UHFFFAOYSA-N 312.438 5.188 0 40 DKAB Cc1cc2c(cc1C)N=C(C(F)(F)F)CC(c1cccs1)=N2 18122771 MJGRLMYPXPWQKF-UHFFFAOYSA-N 322.355 5.524 0 40 DKAB O=C(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(Cl)c1 43210084 JPBFLLKRESKAQB-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCN(c1ccc(C)cc1)c1ccc(Br)c(F)c1 95915926 VRDWNONHLHAONM-UHFFFAOYSA-N 308.194 5.055 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCCCC1 956953 NSMUCVGGQFSZFU-LJQANCHMSA-N 310.466 5.113 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 2517304 QDZURKFLUHWMQY-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2cc(Cl)ccc2Cl)c1 2517564 CGDLYLKKUAJBST-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1ccc(C)c(Nc2nc(C)nc3sc4c(c23)CCCC4)c1 5024746 BLHLFORCMWQIPF-UHFFFAOYSA-N 323.465 5.239 0 40 DKAB Cc1cccc([C@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)c1 18222960 HHHSXBLVFFXGSA-HNNXBMFYSA-N 302.377 5.173 0 40 DKAB Clc1ccc([C@H](N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100387978 NILHOUWPRPKWPB-SJFSSXKUSA-N 311.856 5.208 0 40 DKAB Cc1ccc(-c2nc3ccc(Cl)cn3c2C(F)F)c(C)c1 575628943 GUKANDYAEHVJCX-UHFFFAOYSA-N 306.743 5.209 0 40 DKAB CCCC1CCC(c2nc(-c3ccccc3Cl)no2)CC1 430472 XODDQXVBLKVPCX-UHFFFAOYSA-N 304.821 5.464 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1Cl 2764692 NJAYAYKUJMXLAK-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB Cc1ccc2c(CC(=O)Nc3cccc4ccccc34)coc2c1 3528482 KRRVEMJQTIIOHJ-UHFFFAOYSA-N 315.372 5.076 0 40 DKAB CC[C@]1(C)C[C@](CCN[C@@H](C)c2ccccc2)(C(C)C)CCO1 4073465 TWAQDSARJYWGDY-CEWLAPEOSA-N 317.517 5.349 0 40 DKAB biogenic C[C@@]12CC3CC(NCc4cccc5ccccc45)(C1)C[C@](C)(C3)C2 8534551 QKWSFBIIMYAZBK-SVIALIIXSA-N 319.492 5.678 0 40 DKAB CC[C@H](C)N(C(=O)c1c(Cl)cccc1Cl)[C@H](C)CC 17030754 ACZAVKVQOOZHDY-PHIMTYICSA-N 302.245 5.033 0 40 DKAB Cc1cc(Br)c2oc(-c3ccc(C)c(C)c3)nc2c1 73639638 KLYXFZCNFIIKLE-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC(F)(F)[C@@]2(C)CCC[C@@H]12 257345776 IRLNUQVVZYXTCD-QGRPBXLDSA-N 310.428 5.234 0 40 DKAB Brc1cccc2c1-c1ccccc1C21CCCCC1 584646961 HQLUJRJXLAKTAA-UHFFFAOYSA-N 313.238 5.680 0 40 DKAB C[C@@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 1572788 XOVCWYXPFJNQLU-HNNXBMFYSA-N 310.481 6.139 0 40 DKAB C1=C[C@H](c2ccccc2)[C@@H](c2ccccc2)C(c2ccccc2)=C1 1664289 RMDLUIZGEHWDEJ-ISKFKSNPSA-N 308.424 6.207 0 40 DKAB Cc1ccc(SCCOc2ccc(Cl)cc2Cl)cc1 3470172 CVTXUNYSPBJAQQ-UHFFFAOYSA-N 313.249 5.473 0 40 DKAB CCCCc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1 13794283 DVFDYAUTHKRSAN-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB Cc1ccc(C(C)C)c(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c1 16903890 DPVUJTQMSDFIFA-HNNXBMFYSA-N 308.425 5.443 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)NCc1ccccc1Cl 40098095 ANCMSHDVCLMCEI-UHFFFAOYSA-N 316.832 5.094 0 40 DKAB CNc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 226270045 UISXFIXSZNKTPI-UHFFFAOYSA-N 300.361 5.204 0 40 DKAB CCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)c2ccccc21 409114554 HHSXSNQJBQBEDT-RGEXLXHISA-N 305.421 5.107 0 40 DKAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)C2CCCC2)cc1C 2324730 RSBSSBOAAHTLOZ-FQEVSTJZSA-N 307.437 5.216 0 40 DKAB Cc1ccc(SC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 5546139 WCFLQUKIQUUXFS-UHFFFAOYSA-N 312.221 5.626 0 40 DKAB O=C(NCCC1CCCCCC1)c1ccc(-c2ccccc2)cc1 10542461 MYUDSLSBHINSID-UHFFFAOYSA-N 321.464 5.444 0 40 DKAB Nc1ccc(Oc2ccc(Cc3ccccc3)cc2)c(Cl)c1 14630091 XZWSSGFMEFUZIR-UHFFFAOYSA-N 309.796 5.305 0 40 DKAB Cc1cccc(-c2nnc([C@@H](C)Sc3ccc(C)c(C)c3)o2)c1 26470380 FRSRDAKKUHJUIX-OAHLLOKOSA-N 324.449 5.515 0 40 DKAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1Cl 36961849 VLFACGCLRSJIPR-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(Cl)cc2Cl)c1 384123 INAKZENAVVKVBP-UHFFFAOYSA-N 323.219 5.644 0 40 DKAB C[C@H](NCC[C@H](c1ccccc1)c1ccco1)c1ccccc1 2296523 IXTPHWBYQLBLAU-FXAWDEMLSA-N 305.421 5.152 0 40 DKAB OCCCCCCCCCCCCCCCCCCCO 34504030 XKPKZJWXMSYCHL-UHFFFAOYSA-N 300.527 5.603 0 40 DKAB CC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCCCC1 59435479 LLJGAFDDOZZDEN-UHFFFAOYSA-N 319.754 5.268 0 40 DKAB Fc1ccccc1COc1cc(C(F)(F)F)ccc1Cl 95733738 QYHJLJHFPNQOKV-UHFFFAOYSA-N 304.670 5.077 0 40 DKAB CC(C)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 98072796 DPNPNHRYHRZGNI-UHFFFAOYSA-N 322.330 5.473 0 40 DKAB O=C(O)/C=C1/c2ccccc2CC[C@H]1c1ccc2ccccc2c1 104259376 FARBOUJLCMQQSN-RUAJRXAUSA-N 314.384 5.038 0 40 DKAB Cc1cc(C)cc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225321433 YCRPVLBYPUEECA-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1cc(C)c(C(=O)Nc2ccccc2-c2ccccc2)cc1C 225644816 GMHCAWPBVZURSR-UHFFFAOYSA-N 315.416 5.531 0 40 DKAB Cc1ccc(NC(=S)NC2(c3cccc(C)c3)CCCC2)cc1 225841052 KGHWUPLVSHKSLK-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB CC(C)c1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291366 RACXDGGVJOKFJO-QFIPXVFZSA-N 302.417 5.559 0 40 DKAB CC[C@H](C(=O)c1ccc(Br)cc1C)c1ccccc1 575362208 NTOKOUJHDGDAFF-HNNXBMFYSA-N 317.226 5.134 0 40 DKAB CCCC[C@H](CC)C(=O)c1c(C)cc(Br)cc1C 575362519 SQDKFKIOMAICIP-ZDUSSCGKSA-N 311.263 5.465 0 40 DKAB Cc1ccc(C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1 1017009 NXUWODNCPYIXAH-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB O=C(N[C@H]1CCCC[C@@H]1C1CCCCC1)c1ccc(Cl)cc1 1599582 FMLXUOFMGWLFAI-MSOLQXFVSA-N 319.876 5.209 0 40 DKAB CCOC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)s1 4603894 HLSBISFVXMCFBQ-UHFFFAOYSA-N 308.402 5.259 0 40 DKAB O=C(CCC1CCCC1)Nc1ccc2c(c1)-c1ccccc1C2 12595961 ULSKHNLYNKXDAM-UHFFFAOYSA-N 305.421 5.167 0 40 DKAB CC(C)=C1[C@@H]2C=C[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 71785923 VAFCNCQDVJHKDI-KNVOCYPGSA-N 320.046 6.387 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2cccc3ccccc23)c1 222657246 GCYDKAPTOQHXST-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB CCC[C@@H](C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357674 RVFZVERHNUHICA-CQSZACIVSA-N 300.373 5.024 0 40 DKAB Cc1cc2oc(=O)c(-c3ccc(Cl)cc3)c(C)c2cc1Cl 2576842 JBKOODNYSAJWNA-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB biogenic O=C(CSc1ccccc1)c1ccc(C2CCCCC2)cc1 3244577 OYZKAVKMMZTADM-UHFFFAOYSA-N 310.462 5.709 0 40 DKAB Fc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 5201902 GWLVGNAEQKIXIC-NRFANRHFSA-N 316.379 5.181 0 40 DKAB CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1C 7211138 GBYQHIZPRNBGLZ-UHFFFAOYSA-N 305.830 5.013 0 40 DKAB Fc1cccc(COc2ccc(CNc3ccccc3)cc2)c1 409111130 BCKGHLXYBCTRCZ-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB c1ccc2c(NC3CCCCCCCCCCC3)ncnc2c1 1791655 HSHZYZIGLOPNOR-UHFFFAOYSA-N 311.473 5.715 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccccc2-c2ccccc2)c(C)c1 3325140 HBSPZCOLLKXIEK-UHFFFAOYSA-N 315.416 5.531 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(c1ccccc1)c1ccccc1 225958013 AVDVYMLVSQDTMG-SQMWVJLWSA-N 320.476 5.252 0 40 DKAB Cc1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 1006308 HSVLCFWZDSTUMO-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB Cc1cc(C)cc(Oc2ncc(C(F)(F)F)cc2Cl)c1 3381455 RBZUJNNFPLXXSC-UHFFFAOYSA-N 301.695 5.163 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2cccc(Cl)c2)c(C)c1 13931344 PGFKGQCWKXCLMT-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB Cc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)c(Cl)c1 216742322 VPJPGDDEDPSDNX-UHFFFAOYSA-N 308.768 5.247 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C/CC/C=C\CC[C@@H]23)cc1C 5101806 YNYJWHKSWOEMFB-LFLPVPSSSA-N 323.480 5.571 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1Cl 13786490 AHCZMZXMHCFFQR-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB O=C(Nc1c(Cl)cccc1Cl)c1ccc2ccccc2c1 16032358 NJKBSNFPGQUZDI-UHFFFAOYSA-N 316.187 5.399 0 40 DKAB CC(C)c1ccc(-c2nnc(-c3ccc(C(C)C)cc3)o2)cc1 73634392 DKIOLXBADWJBIO-UHFFFAOYSA-N 306.409 5.650 0 40 DKAB CCCOc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl 409120419 VUHXBAQXWOWZGP-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB Cc1ccc2oc(=O)c(-c3ccc(Cl)cc3Cl)c(C)c2c1 2576871 DDPKEASGKTUGJW-UHFFFAOYSA-N 319.187 5.384 0 40 DKAB biogenic Cc1ccc(NC(=O)CSc2ccc3ccccc3c2)c(C)c1 4886827 CMSOOEHZBRZBKN-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB CC(C)c1ccccc1NC(=O)c1cccc(Cl)c1Cl 6786971 UYDORJPBYZBQJC-UHFFFAOYSA-N 308.208 5.369 0 40 DKAB CCc1cc2cc(C(=O)Nc3cc(C)ccc3C)sc2s1 6791621 PZZWBBYWBAQTPV-UHFFFAOYSA-N 315.463 5.394 0 40 DKAB CCCNCc1cc(Cl)ccc1OCc1ccccc1Cl 7262347 YUNOLZWCAIKKQK-UHFFFAOYSA-N 324.251 5.072 0 40 DKAB CCOC(=O)[C@H](c1ccccc1/N=C\c1ccccc1)C(C)(C)C 38337807 DXOPNJZYJUSZAC-UQRWVXEISA-N 323.436 5.130 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc2cc(Cl)ccc2o1 408609687 PSTQXMHGVVWIQQ-UHFFFAOYSA-N 324.138 5.131 0 40 DKAB O=C(C[C@@H](Nc1ccccc1)c1ccccc1)c1ccccc1 1229126 WMPRXNBYEWYMSL-HXUWFJFHSA-N 301.389 5.113 0 40 DKAB COc1cc2ccc(-c3ccc4ccccc4n3)cc2cc1OC 1721454 FAVPILOQHWZVDN-UHFFFAOYSA-N 315.372 5.072 0 40 DKAB Cc1c(C(=O)NC2CCCCCC2)oc2c1ccc1ccccc12 3282459 JMJCTZSKINLFEU-UHFFFAOYSA-N 321.420 5.347 0 40 DKAB CCCCCCc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O 5235564 YJPAUAMGOQLJFW-UHFFFAOYSA-N 312.409 5.587 0 40 DKAB biogenic Cc1ccccc1NC(=O)C1[C@H]2CC/C=C\CC/C=C/CC[C@H]12 5509351 ZXYIWDOTGHMCAS-JLHWHSNBSA-N 309.453 5.262 0 40 DKAB CCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 7262378 PHUBZHNLCNLOBC-UHFFFAOYSA-N 324.251 5.072 0 40 DKAB S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCCC1 13818420 JNXDSKNDHJGLFR-UHFFFAOYSA-N 317.285 5.003 0 40 DKAB O=C(Nc1ccccc1F)C1[C@H]2CC/C=C\CC/C=C/CC[C@H]12 33284197 DIQSLHLCUIAGSI-OYASFASXSA-N 313.416 5.093 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C 118936150 NDOGHGPXASMNSD-LHLONFFISA-N 300.486 5.234 0 40 DKAB Cc1ccc(-c2nc(Nc3cccc(C)c3C)sc2C)cc1 408756184 OGLKIBNZKFWUHQ-UHFFFAOYSA-N 308.450 5.787 0 40 DKAB Clc1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccccc1 5266422 WXRADSZCLMVIRT-UHFFFAOYSA-N 318.807 5.405 0 40 DKAB Clc1ccc(-c2cn3c(-c4ccccc4)csc3n2)cc1 5532282 KLBDBAMAWLVGMM-UHFFFAOYSA-N 310.809 5.383 0 40 DKAB CC(C)C[C@H](N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1 39391132 AYHHTXUMSBRQFM-INIZCTEOSA-N 314.300 5.391 0 40 DKAB C[C@@H](NCc1ccccc1-c1ccc(Cl)cc1)c1ccccn1 95980735 AWYGXRFFYZOOHF-OAHLLOKOSA-N 322.839 5.253 0 40 DKAB Cc1ccc(C)c(Nc2cc(C)nc3c(C)c(C)cc(N)c23)c1 348947 CKHHRGJBRBGQJX-UHFFFAOYSA-N 305.425 5.103 0 40 DKAB COc1ccc(-c2nc(Nc3ccc(F)cc3)sc2C)cc1 574122 XFEQXQIYLKHFRM-UHFFFAOYSA-N 314.385 5.010 0 40 DKAB FC(F)Sc1nccc(-c2ccc(-c3ccccc3)cc2)n1 1386449 LLRPHNLQRBLTBE-UHFFFAOYSA-N 314.360 5.125 0 40 DKAB c1ccc(C2(c3ccccc3)N=N[C@@H]3CCCCCC[C@H]32)cc1 4350218 ISYLWKJUEUUWNE-WOJBJXKFSA-N 304.437 5.735 0 40 DKAB Clc1ccc(SCc2ccc(Br)cc2)cc1 4656018 JWAJIOWSSUMBAZ-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB CSc1cccc2sc(Nc3ccc(Cl)cc3)nc12 5122862 UEUJYBBOQKUBKR-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB CCCCCCC(=O)c1cc(CCCCCC)c(O)cc1O 5418471 GVLDORWDMYXBQY-UHFFFAOYSA-N 306.446 5.374 0 40 DKAB C[C@H](NCc1cccc(OCc2ccccc2)c1)c1ccccc1 8534271 VRULJYKRFIMGLC-SFHVURJKSA-N 317.432 5.116 0 40 DKAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1cccc(Cl)c1 16608655 JGIQJLMHIJMRMD-WQVCFCJDSA-N 309.837 5.349 0 40 DKAB CCCCOc1ccc(NCCc2ccc(Cl)cc2)cc1 19738143 ORMOCGYHMHATNP-UHFFFAOYSA-N 303.833 5.174 0 40 DKAB Cc1ccc(COc2ccccc2-c2nc3ccccc3[nH]2)cc1 40764115 QIEGTAZETMHDAC-UHFFFAOYSA-N 314.388 5.117 0 40 DKAB Brc1ccc(C2c3ccccc3-c3ccccc32)cc1 104069281 SWJDUPQQVCCPEH-UHFFFAOYSA-N 321.217 5.610 0 40 DKAB CC(C)(C)c1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1 216739672 MZURCALRBOAQHM-UHFFFAOYSA-N 316.404 5.583 0 40 DKAB CCCCSc1ncnc2scc(-c3ccc(F)cc3)c12 1915579 GGFUJEKRSUPGTP-UHFFFAOYSA-N 318.442 5.390 0 40 DKAB O=C(CCC1CCCCC1)Nc1ccc(Cl)c(Cl)c1 5670785 MKQOZLSCQCQTBG-UHFFFAOYSA-N 300.229 5.292 0 40 DKAB Fc1ccc(-c2nc(=S)c3c4c(sc3[nH]2)CCCC4)cc1 13534552 AQLAZURBGNRHCF-UHFFFAOYSA-N 316.426 5.039 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1F 37377439 FVMNBCWZYCVGQX-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1cc(C)ccc1C 40095019 CKTUWNBELHGWSJ-UHFFFAOYSA-N 322.861 5.072 0 40 DKAB CC[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1C 225756128 GPCHLCVMVBHSTP-INIZCTEOSA-N 318.873 5.086 0 40 DKAB c1csc(C2=Nc3ccccc3N[C@@H](c3cccs3)C2)c1 1408931 YEIZXRPUJRBUHU-CQSZACIVSA-N 310.447 5.487 0 40 DKAB CCCCCCSC1=NC2(CCCCC2)[C@H]2CCCC[C@H]2O1 12321504 XGFWQBFEUAVYLG-DLBZAZTESA-N 323.546 5.948 0 40 DKAB CCCCOc1ccccc1CNc1cccc(OC(C)C)c1 19737505 IRGKNZONXFTTAV-UHFFFAOYSA-N 313.441 5.265 0 40 DKAB Cc1ccc(-c2cc(Cl)nc(-c3cccc(Cl)c3)n2)cc1 78401243 UJOUXGGXXWEMBA-UHFFFAOYSA-N 315.203 5.426 0 40 DKAB CCc1cccc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 1016950 GLXQXFBPRXNOIJ-UHFFFAOYSA-N 315.416 5.477 0 40 DKAB Cc1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 4016358 KZPCHLKEJTXFEF-UHFFFAOYSA-N 323.480 5.842 0 40 DKAB c1csc(-c2[nH]c3ccccc3c2-c2nc3ccccc3[nH]2)c1 12971037 WPFVOGLRHRQLAO-UHFFFAOYSA-N 315.401 5.440 0 40 DKAB Cc1cc2ncc(-c3sc4ccccc4c3C)nc2cc1C 16284173 RWMMTRSQMNQGKM-UHFFFAOYSA-N 304.418 5.437 0 40 DKAB CC(C)(C)c1ccc(OCC[C@@H]2CCCNC2)c(C(C)(C)C)c1 42770470 XQLLGSRITOIDCR-INIZCTEOSA-N 317.517 5.050 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(Cl)c1 514084 ZIHOZGFFSGLCAD-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB Fc1ccc(C(c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 1648340 CLSXNIPAOWPLFR-UHFFFAOYSA-N 321.581 5.467 0 40 DKAB CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1 1849484 BPKSDMHGDYTXLI-UHFFFAOYSA-N 316.400 5.467 0 40 DKAB in-vivo O=C(CCc1cccc(Cl)c1)c1ccc(Cl)cc1Cl 2517252 SXKRHFALFNPZKN-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1cccc(Nc2nc(C)nc3sc4c(c23)CC[C@H](C)C4)c1 3290704 HMRMAJWROMZVKB-LBPRGKRZSA-N 323.465 5.177 0 40 DKAB Nc1ccc(Oc2cccc3ccccc23)c(C(F)(F)F)c1 14630271 JTNOIBIMLHDNLF-UHFFFAOYSA-N 303.283 5.233 0 40 DKAB Cc1ccc(Cl)c(Oc2ccc(N)c(C(F)(F)F)c2)c1 14630343 XHYNSCBRWBOWSJ-UHFFFAOYSA-N 301.695 5.042 0 40 DKAB CCC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 15319896 OPZGPANQUQYGPE-INIZCTEOSA-N 321.342 5.228 0 40 DKAB CCC(C)(C)c1ccc(OCCNc2cc(C)cc(C)c2)cc1 19737764 RHIDKYNDROHDMM-UHFFFAOYSA-N 311.469 5.482 0 40 DKAB Cc1ccc(NCc2ccccc2OCCc2ccccc2)cc1 19737829 HPPIMORZKALLIL-UHFFFAOYSA-N 317.432 5.229 0 40 DKAB COC(=O)c1c(O)cccc1CCCC[C@H](C)CCCC(C)C 28540902 UYEPNPJDPFCVNY-INIZCTEOSA-N 320.473 5.354 0 40 DKAB FC(F)(F)c1cc(Cl)nc(SCc2ccccc2)c1 91694988 GYWLBCCRRGAGJG-UHFFFAOYSA-N 303.736 5.046 0 40 DKAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2cccc3ccccc23)C1 100984394 RDJRVWWXPIWIKB-IERDGZPVSA-N 322.452 5.272 0 40 DKAB Cc1ccc(COc2cccc(CNc3ccccc3C)c2)cc1 409110846 YZUGHVINAAKVAU-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CC[C@H](C(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccccc1 575357282 CANIMQBLNNLSNZ-IBGZPJMESA-N 318.391 5.869 0 40 DKAB CN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@H]32)cc1 2097641 FMGWLRGHPXVIMS-NCYKPQTJSA-N 311.469 5.109 0 40 DKAB biogenic Cc1ccc([C@@H](CCNCc2ccc(F)cc2)c2ccco2)cc1 3647721 KXYTXJUDZMMHPQ-HXUWFJFHSA-N 323.411 5.039 0 40 DKAB CC(C)CC[C@@H](CCNc1nccs1)c1ccc(Cl)cc1 6670275 UZKJUYMPMZPARX-HNNXBMFYSA-N 322.905 5.819 0 40 DKAB Cc1cc(C)cc(Oc2ncnc3sc4c(c23)CCCCC4)c1 13040632 UAUDVBCGYYVNAZ-UHFFFAOYSA-N 324.449 5.369 0 40 DKAB CC(C)CCCNC(=O)Nc1c(C(C)C)cccc1C(C)C 71849577 NCGPOLXUAQYELF-UHFFFAOYSA-N 304.478 5.491 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1cccc(F)c1Cl 95916641 VQZAZWRPLVZTKX-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)c2ccccc21 409113986 KAKOTPJHQLJXJA-MOSHPQCFSA-N 319.448 5.353 0 40 DKAB Cc1ccc2nc(-c3ccc(F)cc3)c(NC3CCCCC3)n2c1 320056 UHXNRXSEWILUON-UHFFFAOYSA-N 323.415 5.193 0 40 DKAB Clc1ccc(-c2csc3sc4ccccc4[n+]23)cc1 1579153 PYMRBOKJRQKUQE-UHFFFAOYSA-N 302.831 5.022 0 40 DKAB Clc1cccc(-c2ccc(CNCc3ccco3)o2)c1Cl 20158508 DJDJSFUUKHCQHE-UHFFFAOYSA-N 322.191 5.136 0 40 DKAB CCCCc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 36940926 QIHIHLIJESWYHM-UHFFFAOYSA-N 307.220 5.567 0 40 DKAB CSC1=C2CC/C(=C\c3ccccc3)C2=Nc2ccccc2N1 51329920 VDRFTSSOXRPIMA-FYWRMAATSA-N 318.445 5.637 0 40 DKAB O=C(CCc1ccc(F)c(F)c1)c1c(Cl)cccc1Cl 85652017 RFKRWTUPQAMVOP-UHFFFAOYSA-N 315.146 5.087 0 40 DKAB Cc1ccccc1[C@@H](C)N[C@H](C)c1sc(C(C)C)nc1C 95967113 YJOKHIBPEVJXOQ-ZIAGYGMSSA-N 302.487 5.295 0 40 DKAB FC(F)(F)Oc1ccc(-c2ccccc2)c(Br)c1 209833446 XJFYXPPJFKWKPA-UHFFFAOYSA-N 317.104 5.015 0 40 DKAB CCSc1ccccc1NC(=O)/C=C/c1ccccc1Cl 216357193 WIHXKLYGDNGOBG-VAWYXSNFSA-N 317.841 5.104 0 40 DKAB Cc1ccc(-c2nc3cc(NC(=O)CC(C)C)ccc3o2)cc1C 570242 DELFLZVSHQKDCZ-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CCc1ccc2c(c1)c1nc(C)sc1n2Cc1ccc(F)cc1 2329813 ZMIHRVKLJWWCBL-UHFFFAOYSA-N 324.424 5.309 0 40 DKAB Cc1c(-c2cc(=O)oc3ccc(Cl)cc23)oc2ccccc12 2431234 ZPXCKUVFEVRPAX-UHFFFAOYSA-N 310.736 5.168 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2c(C)cc(C)cc2C)c(C)c1 3165007 BFOMXQHNKPGYER-UHFFFAOYSA-N 312.482 5.346 0 40 DKAB C[C@@]12CC3CC(NCc4ccccc4Cl)(C1)C[C@](C)(C3)C2 8534553 ZDHHLGBUXSEGMU-KOCGSPDRSA-N 303.877 5.179 0 40 DKAB CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1C2 19943909 GVCRDQLYTOZECJ-UHFFFAOYSA-N 310.506 6.337 0 40 DKAB OC1=Nc2ccsc2[C@H](c2cccc3ccccc23)SC1 71280685 HDEMWJYHBBJZCS-INIZCTEOSA-N 311.431 5.326 0 40 DKAB CCc1ccc([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 78457697 MGYSEQKJCNBOIW-HNNXBMFYSA-N 309.453 5.038 0 40 DKAB c1ccc(C(=C2[C@@H]3CC[C@@H]2[C@H]2CSC[C@H]32)c2ccccc2)cc1 104117015 GHXMOPMYGNUAGI-UAFMIMERSA-N 318.485 5.508 0 40 DKAB CCNc1cc(C)c2oc(-c3cc(Cl)ccc3Cl)nc2c1 226283052 JIMRCGARMLCFCZ-UHFFFAOYSA-N 321.207 5.542 0 40 DKAB CCCOc1ccc(CNc2ccc(CC)cc2)cc1OCC 409120595 ULGZHPCTPUTIBM-UHFFFAOYSA-N 313.441 5.049 0 40 DKAB Cc1ccc(Nc2nc(-c3ccc(F)cc3F)cs2)cc1 271666 MODIOJNCAWRSJH-UHFFFAOYSA-N 302.349 5.140 0 40 DKAB Cc1sc(NC2CCCCC2)nc1-c1ccc(F)c(F)c1 3328428 ZRFFJXOBHZDJSG-UHFFFAOYSA-N 308.397 5.141 0 40 DKAB CC(C)=CCOc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1 4340599 IFACFRNGLHEHAQ-UHFFFAOYSA-N 320.388 5.113 0 40 DKAB biogenic O=C(Nc1cc(Cl)ccc1F)c1cc(Cl)cc(Cl)c1 6510024 KEODUQWPJUVIDB-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB Clc1cccc2sc(-c3ccc(Br)cc3)nc12 45920937 SOJHZKXSPFMKGM-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1 66351948 DXFHMMVZUZLQFU-UHFFFAOYSA-N 324.430 6.594 0 40 DKAB c1ccc(-c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 73639217 GCMPNPVWDPDBFA-UHFFFAOYSA-N 321.379 6.315 0 40 DKAB Fc1cc(Cl)ccc1Nc1nc2ccc(Cl)cc2s1 89065162 LHTODVXKFMXQIL-UHFFFAOYSA-N 313.184 5.486 0 40 DKAB Cc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Br 216734098 GZOPVPWHFUQBDL-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB C[C@H](Sc1ncnc2c1oc1ccccc12)c1ccccc1 2722813 LVKRSSPWIUIXIU-LBPRGKRZSA-N 306.390 5.229 0 40 DKAB Cc1ccc(Cl)c(NC(=S)Nc2ccccc2)c1Cl 6275931 IEKSKACGYNRGBH-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1 10324585 LDUJDGWZNYMRRY-UHFFFAOYSA-N 319.807 5.174 0 40 DKAB COc1ccc2cc(/C=C/c3nc4ccccc4o3)ccc2c1 12757842 ZJEDGDCBIRJQAS-YRNVUSSQSA-N 301.345 5.160 0 40 DKAB O=C1CCCc2nc3c(oc4ccccc43)c(-c3cccs3)c21 15454047 VQUOYDNMZZMWCZ-UHFFFAOYSA-N 319.385 5.229 0 40 DKAB CCCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 20158616 PNHGEHZWLLCYBR-UHFFFAOYSA-N 317.738 5.118 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(Cl)cc1)C2 100994585 SGWSIGFLUHZPJZ-KHIZAZIESA-N 307.821 5.103 0 40 DKAB Cc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1 1719353 IHHKHKHXJVOHHL-UHFFFAOYSA-N 315.583 5.174 0 40 DKAB O[C@@H](c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1 2048469 FJKIJVMPYKEZSG-FQEVSTJZSA-N 308.808 5.206 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 5682644 XXQMIQYLFNQRKF-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Cc1cc(C(=O)Nc2ccccc2Cc2ccccc2)c(C)s1 8192787 SFVFIYXMRRVITD-UHFFFAOYSA-N 321.445 5.208 0 40 DKAB Cc1ccc(C)c(O[C@@H](C)CNc2ccc(C)c(Cl)c2)c1 19737944 UWNPQAHFGVUHQE-HNNXBMFYSA-N 303.833 5.145 0 40 DKAB O=C1/C(=C/c2ccc(F)cc2)c2ccccc2N1c1ccccc1 136393932 BBMGLVHPXZIJCW-XMHGGMMESA-N 315.347 5.045 0 40 DKAB CC[C@@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 216313854 XPYOIHPPNTWTPV-HXUWFJFHSA-N 323.480 5.184 0 40 DKAB Cc1ccc(-c2nnc(SC(F)F)c3ccccc23)cc1C 137315 CRYKSAFEIPECGS-UHFFFAOYSA-N 316.376 5.228 0 40 DKAB Cc1ccc(Nc2c(-c3ccsc3)nc3cc(C)ccn23)cc1 427503 PEPGWEWASOUFDT-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB c1ccc(-c2cn3cc(-c4ccccc4)n4c3c2CCCC4)cc1 3164437 SFMHRFOWVNTGCU-UHFFFAOYSA-N 312.416 5.411 0 40 DKAB COc1cc2ccccc2cc1C(=O)Nc1c(C)cc(C)cc1C 5559710 ISZJRVBPTIMKLR-UHFFFAOYSA-N 319.404 5.026 0 40 DKAB CC(C)c1ccc(NC(=S)NC2CCCCCCC2)cc1 13818517 HYRDUNUQUAZMKI-UHFFFAOYSA-N 304.503 5.209 0 40 DKAB CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12 32220167 NWUFDKJKDKDHBG-NQDKFLQJSA-N 302.502 5.624 0 40 DKAB O=Cc1ccc2ccccc2c1-c1c(C=O)ccc2ccccc12 95611691 LLHYEUXBUWGNGH-UHFFFAOYSA-N 310.352 5.285 0 40 DKAB CC(C)CC[C@@H](C)Nc1ccc(N[C@H](C)CCC(C)C)cc1 95866624 ZJNLYGOUHDJHMG-QZTJIDSGSA-N 304.522 6.160 0 40 DKAB Cc1cccc(NCc2cccc(OCc3ccc(F)cc3)c2)c1 409112237 FMNNIZQYBSZGTA-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB c1ccc2cc(OCCOc3ccc4ccccc4c3)ccc2c1 3013223 VDACCNQLELTCEU-UHFFFAOYSA-N 314.384 5.451 0 40 DKAB Nc1cc2c(cc1/C=C/c1ccccc1)C[C@H](c1ccccc1)N2 3844628 OITGCMABNQUAFL-RJRNSMGGSA-N 312.416 5.149 0 40 DKAB Clc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12 3887728 NZMMAALYFKUHBA-UHFFFAOYSA-N 323.808 5.074 0 40 DKAB Clc1ccc2[nH]c(SCc3cccc4ccccc34)nc2c1 5819353 SECMSXIOYAMQCD-UHFFFAOYSA-N 324.836 5.662 0 40 DKAB Cc1cccc2nc(-c3cccs3)c(Nc3ccccc3)n12 9289151 KWWAJZNCTHPELH-UHFFFAOYSA-N 305.406 5.115 0 40 DKAB C[C@@H]1CC2=C[C@@]3(C)C[C@@H](C)C[C@@]4(C3)Nc3ccccc3C(=C24)C1 17185135 IIDFHBKXXCSCAY-ROFQSWJRSA-N 305.465 5.801 0 40 DKAB Fc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 67321745 RMHAPHDJNSVPCP-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217383 NZWGQXYGXSPSFP-MRXNPFEDSA-N 306.519 5.155 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1Cl 95916027 VHLNDMPYMJPBGO-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB Cc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1F 1504250205 CNEYSEKKZWRNPQ-UHFFFAOYSA-N 306.205 5.223 0 40 DKAB CSc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 52933 SOFUPCJLLJVDMU-KRWDZBQOSA-N 319.429 5.036 0 40 DKAB CCc1ccc([C@@H]2CC(=O)c3c(ccc4ccccc34)N2)cc1 982145 VYIMIENDXKTYFI-IBGZPJMESA-N 301.389 5.142 0 40 DKAB CCc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 1640247 YQGYZCHHTSNKIX-UHFFFAOYSA-N 309.196 5.200 0 40 DKAB CCCC[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21 3097977 PTOPXKVKQSHCOW-UHFFFAOYSA-N 313.424 5.143 0 40 DKAB O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1 5604531 JPYUYOGUQJEDNI-UHFFFAOYSA-N 322.795 5.651 0 40 DKAB Cc1c(Cl)cccc1NC(=O)C1CCC(C(C)(C)C)CC1 8039366 OUYYCZXCAKKONJ-UHFFFAOYSA-N 307.865 5.439 0 40 DKAB CCCCn1nc(C)c2c(C(F)F)cc(-c3ccccc3)nc21 17053218 DHAOENUHCKDYMU-UHFFFAOYSA-N 315.367 5.144 0 40 DKAB CCC[C@H]1CC[C@H]([C@H]2CO[C@H](c3ccc(F)cc3)OC2)CC1 257198465 ZVSLXSYFQAWLGU-HOZONHKCSA-N 306.421 5.094 0 40 DKAB O=c1cc(-c2cc3ccccc3o2)c2cc3c(cc2o1)CCCC3 489094 ALCKOZWRORAWFC-UHFFFAOYSA-N 316.356 5.085 0 40 DKAB biogenic COc1ccc(Cl)cc1-c1csc(Nc2ccccc2)n1 1515746 BUXZMCJIEPZFHO-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB Clc1c(Br)c(-c2ccccc2)nc2ccccc12 1724659 TWLYREUNPNNGAO-UHFFFAOYSA-N 318.601 5.318 0 40 DKAB CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1 3844083 TXYFUEPNZQAHME-LQVYDPQBSA-N 318.501 5.351 0 40 DKAB Clc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12 5413663 PERNFKKDXKCGPJ-UHFFFAOYSA-N 322.820 5.679 0 40 DKAB Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1 6809853 KIUHMLKRCIUXOR-UHFFFAOYSA-N 307.393 5.046 0 40 DKAB N=C(c1ccc2ccccc2c1)c1ccccc1Cc1ccccc1 13703933 ZEJQJHRVQOTEOL-UHFFFAOYSA-N 321.423 5.847 0 40 DKAB in-vitro Cc1ccc(C)c2sc(Nc3nc4ccccc4s3)nc12 57352478 PKXLNYIXIPMJLZ-UHFFFAOYSA-N 311.435 5.266 0 40 DKAB FC(F)(F)[C@H]1CCCN(C2c3ccccc3-c3ccccc32)C1 57552155 HZSFWLIGMYFESD-ZDUSSCGKSA-N 317.354 5.031 0 40 DKAB Fc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2s1 110425660 SZRDHYKKWOQKEL-UHFFFAOYSA-N 312.291 5.198 0 40 DKAB Cc1nc2c(Cl)cc(Cl)cc2c2c1-c1ccccc1C2=O 1726082 MLYAXINVBACGKB-UHFFFAOYSA-N 314.171 5.061 0 40 DKAB Fc1cccc(Cl)c1CSc1ncc(-c2ccccc2)[nH]1 8770006 GFZIPGFWPDPEMH-UHFFFAOYSA-N 318.804 5.162 0 40 DKAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(Cl)cc1F 15582012 ZKCRJUCMJBSDBM-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB Clc1cccc2c1[C@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21 71782920 SMGNYOQMEWMUQN-ROUUACIJSA-N 323.222 5.981 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(Br)cc3)sc2c1 73635573 URQCODUNZAEZNL-UHFFFAOYSA-N 318.239 5.343 0 40 DKAB Cc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1C 107030325 LRJRTUAXCMLMBB-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c(C)c1 224465966 KGNBUIAYUZOQOM-MRXNPFEDSA-N 309.453 5.092 0 40 DKAB Cc1sc2ncnc(Oc3ccc(C(C)(C)C)cc3)c2c1C 87680 ZGUXMTRKTNNXSE-UHFFFAOYSA-N 312.438 5.398 0 40 DKAB Cc1[nH]c2ccc(Br)cc2c1Sc1ccccc1 384817 HZHJEYSVYMIXJU-UHFFFAOYSA-N 318.239 5.390 0 40 DKAB CCCCCc1nc2ccccc2n1Cc1ccc(Cl)cc1 2713323 HUFHKIFVHVVCRY-UHFFFAOYSA-N 312.844 5.471 0 40 DKAB Cc1cccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)c1C 3153527 VDACXAZXSUOEPY-UHFFFAOYSA-N 322.235 5.295 0 40 DKAB CCCCC[C@H]1CCc2nc(/C=C/c3ccccc3)ccc2C1 4321429 KRSUFFYAWWUPMG-VUVZNRFTSA-N 305.465 5.937 0 40 DKAB Cc1ccc(C(=O)C[C@H]2Sc3ccc(C)cc3S2)cc1 16291853 BOQKODMPRRMQQZ-KRWDZBQOSA-N 300.448 5.100 0 40 DKAB Clc1cccc(-c2nc(Cl)cc(-c3ccccc3)n2)c1 36755605 WWAWKLROZTVUOI-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 95869888 FTURMMDCPOYSAQ-VABKMULXSA-N 324.637 8.642 0 40 DKAB C[C@@H]1C(Cl)(Cl)[C@]1(C)/C=C\[C@@H]1C(C)(C)C1(Cl)Cl 103843493 VCDQRKTVZNZMPA-FNFLAGJMSA-N 302.072 5.202 0 40 DKAB Cc1cccc(NCc2ccccc2OCc2ccccc2)c1C 409111372 CFKDABRITWVPEN-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB CCO[P@]1(=O)C=C(c2ccccc2)O[C@H]1c1ccc(F)cc1 547636 NSLTVWKGEFHXBA-VGOFRKELSA-N 318.284 5.168 0 40 DKAB Cc1cc(C)cc(OC(=O)c2ccc(-c3ccccc3)cc2)c1 1018089 OHVFVVZZYMQYIM-UHFFFAOYSA-N 302.373 5.190 0 40 DKAB Cc1cccc(C(C)C)c1NC(=S)Nc1ccc(Cl)cc1 13812430 QXTDETFPSGKTBM-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB c1ccc(COc2ccc(CNC3CCCCCC3)cc2)cc1 16480400 FYNSPEWPWHYWTI-UHFFFAOYSA-N 309.453 5.078 0 40 DKAB C[C@@H](Nc1nc(-c2cccs2)nc2ccccc12)c1ccco1 17282528 XCOFUQHWNCASPR-GFCCVEGCSA-N 321.405 5.124 0 40 DKAB CC[C@H](C)c1ccccc1O[C@@H](C)CNc1ccc(F)cc1 19737688 MRTYZOIPESPGAQ-GJZGRUSLSA-N 301.405 5.219 0 40 DKAB COc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 19737691 QIEUGYFDLYNMQZ-UHFFFAOYSA-N 305.377 5.100 0 40 DKAB CCN(C(=O)c1oc2ccc(Cl)cc2c1C)c1ccccc1 25720321 NXIJTKOFCLDLLT-UHFFFAOYSA-N 313.784 5.061 0 40 DKAB COc1ccc(C=O)cc1COc1ccccc1C1CCCCC1 32919327 YODNZLJZURCHGT-UHFFFAOYSA-N 324.420 5.134 0 40 DKAB Cc1ccc(-c2ccc(CCC(=O)Nc3ccccc3)o2)cc1C 33027675 ADPQXMNGTUWNQJ-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)O 33822161 JDKIKEYFSJUYJZ-OUJQXAOTSA-N 304.474 6.217 0 40 DKAB in-vitro Cc1c(-c2ccccc2)c(=O)oc2cc(Cl)c(Cl)cc12 64219936 BPTRXIYZNCXNHE-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB CCCCN1CCC[C@@H]1c1cccnc1SC1CCCCC1 72217306 CCUJLMQVNZBJJO-GOSISDBHSA-N 318.530 5.443 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2ccc(F)cc2)C1 95483499 NNOPIJRDOTXLTN-CYBMUJFWSA-N 306.340 5.004 0 40 DKAB Cc1ccc2oc(-c3c(Cl)cc(C)c(N)c3Cl)nc2c1 569857 CZLSSHLIIOBPHQ-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB CC(C)(C)C1C[C@@H](c2ccccc2)C(O)[C@@H](c2ccccc2)C1 3075583 FVUGWZSLFBODIP-JWEZTNTCSA-N 308.465 5.371 0 40 DKAB CC(C)=CCOc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1 4340091 MVGKJAWNEQCEEC-UHFFFAOYSA-N 320.388 5.113 0 40 DKAB biogenic Clc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1 5020419 AJFHXESNNQNNHH-UHFFFAOYSA-N 324.836 5.307 0 40 DKAB Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)C(C)C 5577985 RDZCPYLTIWOVLT-UHFFFAOYSA-N 311.469 5.057 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1SC(C)C 8477924 RWKFPHILGXEYBT-UHFFFAOYSA-N 319.857 5.401 0 40 DKAB Cc1ccc(CSCC(=O)Nc2cccc3ccccc23)cc1 408784843 VSWSWFWYZPHRJV-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB CCc1ccccc1NCc1cc(Cl)cc(Cl)c1OC 409119340 TVAHRUPCSQCRLW-UHFFFAOYSA-N 310.224 5.177 0 40 DKAB CCC(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 554989 YLTVEWUJUYXFKN-UHFFFAOYSA-N 322.408 5.275 0 40 DKAB Clc1cccc(CSc2nc3cc(Cl)ccc3o2)c1 1387289 YZJOWWPHUZDXGI-UHFFFAOYSA-N 310.205 5.427 0 40 DKAB Cc1c(C)c(Oc2ccccc2)c(C)c(C)c1Oc1ccccc1 3093295 DCECZHXMXMRAFE-UHFFFAOYSA-N 318.416 6.505 0 40 DKAB CCCCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 3153538 NSHNASSVSSHHBG-UHFFFAOYSA-N 322.235 5.588 0 40 DKAB C[n+]1ccc(/C=C\c2c(Cl)cccc2Cl)c2ccccc21 4582440 MPMABISLGOLJNU-KTKRTIGZSA-N 315.223 5.142 0 40 DKAB Cc1ccc(F)cc1NC(=O)Nc1ccc(Cl)cc1Cl 6815291 QBMBAAHQETUPFA-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB Clc1cccc(-c2ccc(CNC3CCCCCC3)o2)c1 7524869 DAJFBCWLODNUBK-UHFFFAOYSA-N 303.833 5.412 0 40 DKAB Cc1nc(S[C@H](C(=O)c2ccccc2)c2ccccc2)oc1C 9146157 QAQYZDOOSYLYGV-SFHVURJKSA-N 323.417 5.008 0 40 DKAB C[C@H](NC(=O)c1ccccc1Cl)c1ccc(C(C)(C)C)cc1 13675858 REIUMHOIURSUAT-ZDUSSCGKSA-N 315.844 5.129 0 40 DKAB CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)C(=O)C(C)C 32180602 TYDFWJHDNHXBRF-RTBURBONSA-N 311.554 5.904 0 40 DKAB Cc1cc2nc([C@H](C)Oc3ccc(C(C)C)cc3)[nH]c2cc1C 41146207 OBULDBXWZZUIHP-HNNXBMFYSA-N 308.425 5.443 0 40 DKAB CCCN(c1ccccc1)c1ccc(Br)cc1Cl 95915845 ISNYSFZKWHXVAV-UHFFFAOYSA-N 324.649 5.651 0 40 DKAB C[C@H](CC(=O)c1ccc(F)c(C(F)(F)F)c1)CC(C)(C)C 228485765 GUKRFHKCMSCFEV-SNVBAGLBSA-N 304.327 5.490 0 40 DKAB COc1ccccc1Oc1ccc(Oc2ccccc2OC)cc1 283710 KTCNVKZOXMPOLU-UHFFFAOYSA-N 322.360 5.288 0 40 DKAB CCc1cc2cc(C(=O)Nc3ccc(C)cc3)sc2s1 481714 DXHJEQMKKBQGDG-UHFFFAOYSA-N 301.436 5.086 0 40 DKAB CCCn1c(NCc2cccc3ccccc23)nc2ccccc21 532499 NXOIMXZQUBRJPL-UHFFFAOYSA-N 315.420 5.212 0 40 DKAB CC(C)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2512609 IREIIEUNCFOZTI-UHFFFAOYSA-N 307.437 5.261 0 40 DKAB COc1ccccc1CNc1nc(-c2ccc(C)c(C)c2)cs1 3327560 KJRMLXBEAWRYSQ-UHFFFAOYSA-N 324.449 5.048 0 40 DKAB CCCCN(C(=O)Nc1cccc2ccccc12)C1CCCCC1 6203619 OVCDJIHECBVSDO-UHFFFAOYSA-N 324.468 5.807 0 40 DKAB CCCCc1ccc(NC(=O)c2ccc(OCCC)cc2)cc1 7668785 WGFKZVHYLKJUCS-UHFFFAOYSA-N 311.425 5.070 0 40 DKAB Cc1ccc2c(c1)-c1ccccc1/C2=C/c1ccc2c(c1)OCO2 13596346 RRIJJQPTKPGIHO-JAIQZWGSSA-N 312.368 5.293 0 40 DKAB CC(C)COc1ccccc1CNc1cccc(OC(C)C)c1 19737506 ZISZCEPXWIUYMA-UHFFFAOYSA-N 313.441 5.121 0 40 DKAB CC(C)C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 20453708 MLXLZHWVHSVLQN-HXUWFJFHSA-N 323.480 5.501 0 40 DKAB CC1(C)[C@]2(c3ccccc3)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12 45027790 HDVHLCRJHRNYIT-GHSBBIOCSA-N 300.405 5.085 0 40 DKAB CC1(C)Nc2ccccc2-c2c1ss/c2=N/c1ccccc1 101408168 HFUNXNKIVHJKHR-HTXNQAPBSA-N 324.474 5.370 0 40 DKAB Cc1cc2c(cc1C)N(C(=O)Nc1ccccc1)C(C)(C)C[C@@H]2C 499946 YYVACEOOXBLJHC-INIZCTEOSA-N 322.452 5.628 0 40 DKAB CC(C)CSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1 541102 XZDDURDZRSRBAP-UHFFFAOYSA-N 322.499 5.029 0 40 DKAB CSC(SC)c1cc(-c2c(Cl)cccc2Cl)no1 1611288 RKPDBYGGRDRUKJ-UHFFFAOYSA-N 320.266 5.373 0 40 DKAB CCOP(=O)(Cc1ccc(-c2ccccc2)cc1)OCC 2169202 HWKCLILHNFWQFV-UHFFFAOYSA-N 304.326 5.120 0 40 DKAB Clc1ccc(-c2cccc(-c3ccc(Cl)cc3)n2)cc1 5338177 SZNCBDGFEPQQNT-UHFFFAOYSA-N 300.188 5.722 0 40 DKAB CCC(CC)c1nn2cc(-c3ccc(Cl)cc3)nc2s1 6748243 AXFXZZDEVODNET-UHFFFAOYSA-N 305.834 5.015 0 40 DKAB Cc1ccccc1N(C(=O)C1CCC1)c1nc2ccccc2s1 7486109 LYSNGQYCERGNSE-UHFFFAOYSA-N 322.433 5.070 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1C 13790043 OOYYNHMJJNLORK-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(Cl)c2C)cc1 26787190 GEDPWWOKHZAJCV-UHFFFAOYSA-N 317.816 5.038 0 40 DKAB CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl 106979833 HGCGUUIXGDBEMD-UHFFFAOYSA-N 314.187 5.143 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1cccnc1 75361 MVCXIXUUVBTJDM-NRFANRHFSA-N 313.404 5.073 0 40 DKAB Cc1ccc(C2=Nc3ccccc3[C@H](c3ccccc3)S2)cc1 2180773 FSBCFFBVMABDRC-FQEVSTJZSA-N 315.441 5.910 0 40 DKAB CCCCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 5468027 QBJFHIWADBBYEO-UHFFFAOYSA-N 302.805 5.327 0 40 DKAB CC[C@H](CNc1ccc(OC(C)C)cc1)Oc1cccc(C)c1 19738261 CTDFYAAWRJRRPL-GOSISDBHSA-N 313.441 5.052 0 40 DKAB Clc1nc2ccccc2cc1CNc1ccc2ccccc2c1 24214380 YTHPPCIFNXZUNV-UHFFFAOYSA-N 318.807 5.654 0 40 DKAB CCCCN1CCCC[C@H]1c1cccnc1Nc1ccccc1 72214163 UKOCNWZWSIPZQJ-IBGZPJMESA-N 309.457 5.152 0 40 DKAB CCOc1c(C(C)(C)C)cc(Br)cc1C(C)(C)C 95915468 KMDBFPDHMHIVAN-UHFFFAOYSA-N 313.279 5.443 0 40 DKAB Cc1c(Cl)cccc1-c1nc2cc(-n3cccc3)cc(C)c2o1 226248426 WRKAMLAVSORUEB-UHFFFAOYSA-N 322.795 5.556 0 40 DKAB CC(C)c1cc(C(C)C)c(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1 473097120 CAAJYFBCEVJZTN-UHFFFAOYSA-N 314.429 5.145 0 40 DKAB Cc1ccc(SCCCCSc2ccc(C)cc2)cc1 1712198 ZHBZUMMXMKJGCU-UHFFFAOYSA-N 302.508 5.968 0 40 DKAB Oc1ccc(C2=Cc3ccccc3[C@@H](c3ccccc3)O2)cc1 3847953 BKLRFTSMPICWKP-OAQYLSRUSA-N 300.357 5.010 0 40 DKAB biogenic Cc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 67321735 GEZPCWZJRLLUFI-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB CC(C)N(C(=O)c1cc2sc3ccccc3c2s1)C1CC1 71800806 ZIZQSHOHMKTOKH-UHFFFAOYSA-N 315.463 5.129 0 40 DKAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccco3)C2=C(O)C1 100716212 CWBOISZNFHJVAE-SFHVURJKSA-N 308.381 5.151 0 40 DKAB CCCCCCOc1cc(C)c(OC(=O)C(C)(C)C)c(C)c1C 105432613 RYLYDYVGMUFWLB-UHFFFAOYSA-N 320.473 5.522 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2cc(Cl)ccc2Cl)c1 2517720 NCJAJUBPWYSOEJ-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CCCCC[C@@H](O)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O 12495497 JSFATNQSLKRBCI-UJCHVFFKSA-N 320.473 5.188 0 40 DKAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1cccc(Cl)c1 35193752 JGIQJLMHIJMRMD-APHBMKBZSA-N 309.837 5.349 0 40 DKAB CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118935715 LUFNYAAJWNEPOT-SJFWLOONSA-N 300.486 5.256 0 40 DKAB Clc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@H]23)c(Cl)c1 409189642 MDXYADJTPBVRIH-COXVUDFISA-N 320.219 5.238 0 40 DKAB O=C(c1cccc2ccccc12)N(C1CCCC1)C1CCCC1 1049812 YVWDYYZTMXMPEV-UHFFFAOYSA-N 307.437 5.167 0 40 DKAB Cc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2C)cc1 1839668 QBKORKVUUFVSKY-UHFFFAOYSA-N 316.400 5.498 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1cccc(Cl)c1Cl 2517614 PTTBKMCUJRHHON-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB c1ccc(C2=Nc3nc4ccccc4n3[C@@H](c3ccccc3)C2)cc1 5593638 RGLLBGFSRMGPCW-OAQYLSRUSA-N 323.399 5.150 0 40 DKAB CC(C)c1ccccc1NC(=S)Nc1cccc2ccccc12 6541327 FBJNDVTVYCGOOS-UHFFFAOYSA-N 320.461 5.772 0 40 DKAB Fc1cc(F)c2nccc(Nc3cccc(C(F)(F)F)c3)c2c1 54202474 IHKJOCPTBIGJNO-UHFFFAOYSA-N 324.252 5.275 0 40 DKAB COc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1 57352450 RXDPNBINJOXDBN-UHFFFAOYSA-N 315.372 5.094 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3N[C@@H](c3ccccc3)C2=C(O)C1 102602450 NBBRVUQORDMCFK-XCLFUZPHSA-N 304.393 5.168 0 40 DKAB CC(C)(C)c1ccc([C@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295500 HXYIHDJRPTVTNQ-QFIPXVFZSA-N 316.444 5.318 0 40 DKAB O[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 1392605 YZWIKXHPIWMMIG-RBBKRZOGSA-N 300.401 5.117 0 40 DKAB in-vitro c1ccc(P(OC2CCCCC2)OC2CCCCC2)cc1 1571702 WEJRDDNNNZSBSG-UHFFFAOYSA-N 306.386 5.322 0 40 DKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@H](C(C)C)C[C@H]3CC[C@@H]12 5081052 FJHHBOWEISXQJX-DJERSHOGSA-N 320.517 5.454 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@H]1CC[C@H]2CCCC[C@@H]2C1 16545010 DMUHQWIVGSQKNV-NXHRZFHOSA-N 323.436 5.747 0 40 DKAB Clc1cccc2sc(-c3cccc(Br)c3)nc12 45920919 KDGNJFALZGEMGW-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CCNc1cc(C)c2oc(-c3cccc4ccccc34)nc2c1 226282227 YACTYVRQXNWRNS-UHFFFAOYSA-N 302.377 5.388 0 40 DKAB CCc1ccc2oc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1 226291146 FFXFUOLWKRYOGA-UHFFFAOYSA-N 308.164 5.070 0 40 DKAB CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1 257346174 TXYFUEPNZQAHME-BUAHTRFOSA-N 318.501 5.351 0 40 DKAB c1ccc2c(OCCOc3cccc4ccccc34)cccc2c1 1669822 BVNOEVBDBZASNP-UHFFFAOYSA-N 314.384 5.451 0 40 DKAB CC(C)CC[C@@]1(CCNCc2ccccc2)CCOC(C)(C)C1 2111026 UAIVMRDNRRREDM-OAQYLSRUSA-N 317.517 5.178 0 40 DKAB biogenic Clc1ccc(N2N=C(c3ccccc3)[C@@H]3CCCC[C@H]32)cc1 4146966 ALUWDEKZYMRAJD-QZTJIDSGSA-N 310.828 5.123 0 40 DKAB Cc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 5730559 KHVAVPVGJXBRCE-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB CCCCCCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 5951228 UBXMTTCBIOKZJZ-UHFFFAOYSA-N 315.388 5.037 0 40 DKAB Cc1nc(C)c(C(=O)NC2CCCCCCCCCCC2)s1 7995351 ILQXUIZWXOVYQM-UHFFFAOYSA-N 322.518 5.163 0 40 DKAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 10111791 XSMRWGUWJYEKKH-OBHPCNEJSA-N 321.464 5.183 0 40 DKAB FC(F)(F)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 20031480 JLBSCSYBWXCZLR-UHFFFAOYSA-N 308.086 5.200 0 40 DKAB Clc1ccc(-c2nc3ccc(Br)cc3s2)cc1 34544800 JMTJUIDWNQOEBX-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB CC(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 90759348 LUTIGZASJSAWFV-UHFFFAOYSA-N 315.416 5.096 0 40 DKAB CC(=O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]2C1 118914996 QJHPWKSKVITBLP-OGNRNXDYSA-N 302.502 5.624 0 40 DKAB c1ccc2c(N3COc4ccc5ccccc5c4C3)cccc2c1 1237795 UAMJNIJIIOQJSA-UHFFFAOYSA-N 311.384 5.350 0 40 DKAB O=C(Nc1ccccc1)O[C@@H]1CCCC[C@@H]1c1cccs1 4717135 DKLDAZVHMVWBFR-LSDHHAIUSA-N 301.411 5.023 0 40 DKAB C[C@]12Oc3ccccc3[C@@H](c3ccccc3)[C@@]1(C)C2(Cl)Cl 4866316 MLQAYTFGCKSCDF-ZACQAIPSSA-N 319.231 5.163 0 40 DKAB CCCCCCSCCOCCSCCCCCC 6397182 UEKPUHDTASLZLW-UHFFFAOYSA-N 306.581 5.630 0 40 DKAB Cc1ccc(CCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C 223497089 MHDMXDMXURMKOP-IBGZPJMESA-N 323.480 5.039 0 40 DKAB CCCCC/C=C/C/C=C/C=C/[C@H](O)C/C=C\CCCC(=O)O 256110227 NLUNAYAEIJYXRB-OJEHJUGASA-N 320.473 5.188 0 40 DKAB in-vitro O=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(F)F 575242741 GSKZGBXGVRNCTM-UHFFFAOYSA-N 323.342 5.604 0 40 DKAB Cc1cc(C)c2oc(=O)cc(-c3oc4ccc(F)cc4c3C)c2c1 538842 GFPDLBPTGOHOBS-UHFFFAOYSA-N 322.335 5.271 0 40 DKAB Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1 1394156 QCOSLXPGWVIHRN-UHFFFAOYSA-N 315.825 5.596 0 40 DKAB CC(=O)N[C@H]1CC[C@@H](C2CCCCC2)C[C@@H]1C1CCCCC1 5663344 JBDZDVLYEAXETB-AQNXPRMDSA-N 305.506 5.068 0 40 DKAB CSc1cccc(NC2c3ccccc3-c3ccccc32)c1 6831049 KLOGHMIKKIXQQW-UHFFFAOYSA-N 303.430 5.590 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)Cc1c(F)cccc1Cl 7264160 ATKJKPMNSWPLCV-UHFFFAOYSA-N 319.807 5.092 0 40 DKAB CCc1ccc(NC(=S)Nc2c(C)cccc2C(C)C)cc1 13812436 JNDIDQXNJIMVFD-UHFFFAOYSA-N 312.482 5.490 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C\CC[C@@H]23)cc1C 32143695 YNYJWHKSWOEMFB-FWVCXJRRSA-N 323.480 5.571 0 40 DKAB CCCCCc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 100003901 CKRCLPLRJKCTCY-MAEOIBBWSA-N 302.458 5.541 0 40 DKAB CCCC[C@H]1CC[C@H]([C@H]2CO[C@H](c3ccc(F)cc3)OC2)CC1 100074541 JPZAPURFBIUSEF-VUDASAJCSA-N 320.448 5.484 0 40 DKAB CCCCC/C=C/C=C/[C@H](O)CCCCCCCCCC(=O)O 111954862 HDMIRVFIVOGVIC-GVDTXYOMSA-N 324.505 5.636 0 40 DKAB CCCCc1ccc(NC(=O)c2ccccc2OC(C)C)cc1 219735794 ZHNBGVULQFSTLV-UHFFFAOYSA-N 311.425 5.069 0 40 DKAB CCc1ccc([C@@H](C)NC(=O)CCc2ccc(C(C)C)cc2)cc1 223086862 VHMKPDXVWLUODV-QGZVFWFLSA-N 323.480 5.182 0 40 DKAB C[C@@H](CC(=O)c1ccc(F)c(C(F)(F)F)c1)CC(C)(C)C 228485760 GUKRFHKCMSCFEV-JTQLQIEISA-N 304.327 5.490 0 40 DKAB CCn1c(-c2ccccc2)csc1=Nc1c(C)cc(C)cc1C 254629812 DBNZCUOVFNQCAT-UHFFFAOYSA-N 322.477 5.394 0 40 DKAB CCCCc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4242239 UVZCNZSQWZEZMX-UHFFFAOYSA-N 307.220 5.567 0 40 DKAB Cc1ccc(Cl)cc1C(=O)c1ccc(-c2ccccc2)cc1 95916593 RBHNGBZMIFQPOQ-UHFFFAOYSA-N 306.792 5.546 0 40 DKAB C[C@H]1C(c2ccccc2C(=O)c2ccccc2)=Nc2ccccc21 100002648 PCBYYMMWJVZRJG-OAHLLOKOSA-N 311.384 5.156 0 40 DKAB CCc1cc(CC)c(NC(=O)C[C@@H](C)c2ccccc2)c(CC)c1 1090260 PHAFOTUKRBIDQG-MRXNPFEDSA-N 323.480 5.506 0 40 DKAB Cc1cc(C)cc(C[C@H](C)CC(=O)Nc2ccc(C)cc2C)c1 2268030 CPFPSXJGECDKLH-KRWDZBQOSA-N 309.453 5.128 0 40 DKAB CC(C)(C)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2512673 PBIQQSOHHOQAHJ-UHFFFAOYSA-N 321.464 5.435 0 40 DKAB CCc1cccc(C)c1NC(=O)C1(c2ccccc2)CCCC1 2512684 KACKLNMWBZHINJ-UHFFFAOYSA-N 307.437 5.008 0 40 DKAB Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCCCC2)cc1 8317428 IBCLIAIRQXFEMS-UHFFFAOYSA-N 321.424 5.006 0 40 DKAB CCCCc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 36940928 CRAWFYHMBCDCGL-UHFFFAOYSA-N 307.220 5.567 0 40 DKAB CSc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 95917309 HDFYBGDZIXBERH-UHFFFAOYSA-N 320.413 5.432 0 40 DKAB CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)cc1C 225650899 JHKUPRVTGUCNHW-HXUWFJFHSA-N 309.453 5.110 0 40 DKAB CCCCCCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 575357672 WCGBZPJSLXLFQW-KRWDZBQOSA-N 302.502 6.455 0 40 DKAB Cc1ccc(Oc2c(C)nc(-c3ccccc3)nc2Cl)cc1 166866 UVLNQEXURRHFJD-UHFFFAOYSA-N 310.784 5.206 0 40 DKAB CCCCO[P@](=O)(Cc1ccccc1)Oc1ccccc1 5973704 USIWABSQICGYIN-OAQYLSRUSA-N 304.326 5.275 0 40 DKAB CC(C)c1ccc(NC(=O)CCSCc2ccccc2)cc1 7685355 BGLRHFMPKUFZCH-UHFFFAOYSA-N 313.466 5.072 0 40 DKAB Cc1ccc(Oc2ccccc2NC(=O)c2ccsc2)cc1 8772301 OWLQHRVUONAWPN-UHFFFAOYSA-N 309.390 5.101 0 40 DKAB CC(C)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12 9141443 JVIQNXKIGWFXRT-UHFFFAOYSA-N 323.823 5.869 0 40 DKAB Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1Cl 13787084 NWAQRANHMFKATO-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB CC(C)c1cccc(NC(=S)Nc2ccccc2Cl)c1 16243477 ZGPGCUFNKXNQMY-UHFFFAOYSA-N 304.846 5.272 0 40 DKAB O[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 40260213 KDMJNPVDVVQUAB-QGZVFWFLSA-N 303.188 5.228 0 40 DKAB Cc1ncsc1[C@H](C)N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@@H]1C 90114955 XYGUGXAHJXBULH-GDJRKYJOSA-N 320.889 5.153 0 40 DKAB Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1Cl)N2 409189717 NJBBVFYRSIZBEC-JEBQAFNWSA-N 317.791 5.114 0 40 DKAB CCc1ccc(-c2csc(Nc3cc(C)ccc3OC)n2)cc1 3327588 KDZGRDVDMIZTJP-UHFFFAOYSA-N 324.449 5.433 0 40 DKAB CC(C)c1ccc2oc(-c3cc(Cl)c(N)c(Cl)c3)nc2c1 6263338 GQZHOVOAOWIQLS-UHFFFAOYSA-N 321.207 5.507 0 40 DKAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C(C)C)cc2)cc1 13931815 PCPWKNOGPDCANI-HNNXBMFYSA-N 312.482 5.166 0 40 DKAB Cc1c(-c2ccccc2)c(-c2cccs2)nc2ccccc12 16266620 PRPWSURQKPCLOK-UHFFFAOYSA-N 301.414 5.939 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)c(Cl)c1 44845224 KVXNWUVKGRZZHX-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB CC(C)(C)c1cc(-c2ccccc2)pc(-c2ccccc2)c1 96334190 ATCMPNFSIRZGFQ-UHFFFAOYSA-N 304.373 6.898 0 40 DKAB Cc1noc2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(O)CCCC1=N2 102402269 FNCDSZKWEGTQGX-GOSISDBHSA-N 322.408 5.320 0 40 DKAB CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1 118915107 TXYFUEPNZQAHME-FVCOPRDSSA-N 318.501 5.351 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1 2775268 JSTHKVAMDWAPDM-UHFFFAOYSA-N 322.791 5.535 0 40 DKAB c1csc(-c2nc(NC3CCCCC3)c3ccccc3n2)c1 3351686 RIUNXSFOFBRZLM-UHFFFAOYSA-N 309.438 5.103 0 40 DKAB CCCCCCSC1=NC2(CCCCC2)[C@H]2CCCC[C@@H]2O1 12321502 XGFWQBFEUAVYLG-IRXDYDNUSA-N 323.546 5.948 0 40 DKAB Cc1ccc(-c2csc(Nc3cccc(Cl)c3C)n2)cc1 67192468 KSRMOGIYWOROOB-UHFFFAOYSA-N 314.841 5.824 0 40 DKAB Cc1cc(C)c2nc(-c3ccc(-c4cccc(Cl)c4)o3)[nH]c2c1 85345295 INTZGAMNZXSBAD-UHFFFAOYSA-N 322.795 5.760 0 40 DKAB O=C(c1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl 95916167 MPGFATLQSGWVOZ-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB O=C(c1cc(F)cc(Cl)c1)c1ccc(Cl)cc1Cl 95916208 YTGOLPCQGFUZEH-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB CC(=O)O[C@@H]1C[C@]2(C)CCC[C@@H]2[C@@H]2CC[C@H]3CCCC[C@@]3(C)[C@@H]21 257345798 JGUIPEZCCTYKJT-LTGKAUERSA-N 318.501 5.351 0 40 DKAB Cc1c(Cl)cccc1NC(=O)c1ccc(C(C)(C)C)cc1 127357 MJTVPOLPPRGPDQ-UHFFFAOYSA-N 301.817 5.198 0 40 DKAB O=C(Nc1ccccc1Cl)c1ccc(-c2ccccc2)cc1 128640 MVVLSQUHKHICOR-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB Cc1ccccc1Nc1c(-c2ccccc2)nc2cccc(C)n12 427538 ADJSCTDTFWOWLN-UHFFFAOYSA-N 313.404 5.362 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)o1 969858 INCQKNPLSTWEHW-UHFFFAOYSA-N 311.384 5.984 0 40 DKAB Cc1cc(C)cc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 1006458 XWNYAWWFLJENDM-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCO1 14904063 TWYXKHRPXODJJX-YCEXZFRFSA-N 302.502 5.578 0 40 DKAB biogenic CCCCN1CCCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214222 GHAGBIQOWDTXBN-HXUWFJFHSA-N 323.484 5.177 0 40 DKAB Cc1ccc2c(c1)N[C@H](c1ccco1)C1=C(O)CC(C)(C)CC1=N2 102932186 YAQFHAKUOHEWBP-LJQANCHMSA-N 322.408 5.459 0 40 DKAB Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 70050 BDKXYSKISJGPRL-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Clc1ccc(C(Cl)(Cl)C(Cl)(Cl)Cl)cc1 1599857 SPCOQYQEUMJGBW-UHFFFAOYSA-N 312.838 5.341 0 40 DKAB C(=C/c1nc2ccccc2n1CCc1ccccc1)\c1ccco1 5235196 NMRQHFSOIQEVSQ-OUKQBFOZSA-N 314.388 5.042 0 40 DKAB Cc1ccccc1Sc1ncnc2oc(-c3ccccc3)cc12 6925138 HPKXMWGHRCYXIW-UHFFFAOYSA-N 318.401 5.349 0 40 DKAB CCN(Cc1ccccc1)C(=O)Nc1c(C)cccc1C(C)C 40098091 XKPXZCFWJJMDGR-UHFFFAOYSA-N 310.441 5.172 0 40 DKAB Cc1ccc(CCC(=O)N[C@H](CC(C)C)c2ccccc2)cc1C 224824342 JOABVVSKHVWNKJ-OAQYLSRUSA-N 323.480 5.140 0 40 DKAB Cc1nc2ccc(Cl)cc2c2c1CCN2c1ccc(F)cc1 344204 LOACRZGVRDEQGR-UHFFFAOYSA-N 312.775 5.030 0 40 DKAB Cc1cc2ccc(C)c(C)c2nc1SCC(=O)c1ccccc1 412478 BAXZUBLSNRANFN-UHFFFAOYSA-N 321.445 5.135 0 40 DKAB Cc1nc(SCc2ccccc2F)c2c(C)c(C)sc2n1 414677 XKBRAHJONWMAGJ-UHFFFAOYSA-N 318.442 5.048 0 40 DKAB CCc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 2561865 APGIPXXPAANMLZ-UHFFFAOYSA-N 314.841 5.770 0 40 DKAB CCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)nc1 3108551 BFGKDQGAVCUAGE-UHFFFAOYSA-N 311.425 5.048 0 40 DKAB C[C@H]1CC2(CCCCC2)Nc2c(Cc3ccccc3)cccc21 3642826 VBJPLMLZRNGXSN-KRWDZBQOSA-N 305.465 5.899 0 40 DKAB Cc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1 4105926 NMQQXMBZDOOJDH-UHFFFAOYSA-N 312.372 5.398 0 40 DKAB c1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 4335028 MDOHFFBWIZWWNU-FYYLOGMGSA-N 324.427 5.215 0 40 DKAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1 4677164 ZQFQPUUAWRAFIP-VQHVLOKHSA-N 324.251 5.013 0 40 DKAB CCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1 6752652 ISIZGHRNFZLMEH-UHFFFAOYSA-N 322.452 5.156 0 40 DKAB CCCCOc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1 14032027 ZETPSHJWPNGNOK-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB O=C(C[C@@H]1C=CCC1)Nc1ccc(SC2CCCC2)cc1 30183281 PMVHXNZJRKZUNV-CQSZACIVSA-N 301.455 5.016 0 40 DKAB CCOc1ccc2nc(C)cc(Nc3ccc(SC)cc3)c2c1 41127709 DTEIRVSLCXDTQB-UHFFFAOYSA-N 324.449 5.407 0 40 DKAB CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C 79160688 DIRFKRKDYVZWDV-JTDCBSPISA-N 302.502 5.624 0 40 DKAB Clc1ccc2[nH]c(-c3ccc4c(c3)-c3ccccc3C4)nc2c1 216773955 LMQPLOJSDHMMAR-UHFFFAOYSA-N 316.791 5.455 0 40 DKAB CCc1ccc(NC(=S)NC2(c3ccccc3)CCCC2)cc1 225850181 AHIGSNFVWDCACH-UHFFFAOYSA-N 324.493 5.005 0 40 DKAB CCCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1 409112840 LYDHELOOOOTHRJ-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB COc1ccc([C@H]2C=C(c3cccs3)Oc3ccccc32)cc1 1412473 ORUSCTYQOFUADF-QGZVFWFLSA-N 320.413 5.322 0 40 DKAB CCCC(C)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1 2170151 VODSLDFWGKAUAY-UHFFFAOYSA-N 312.453 5.438 0 40 DKAB CC(C)OP(=O)(Nc1cccc2ccccc12)OC(C)C 2288688 WWMYPWRQQPVGQK-UHFFFAOYSA-N 307.330 5.210 0 40 DKAB O=C(CCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1 2517245 PNCKRMYKAODNFR-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB Cc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)s1 6861456 VJEMAHPFNJDNPM-UHFFFAOYSA-N 320.244 6.092 0 40 DKAB Clc1ccc(-c2cnc(-c3ccc(Cl)cc3)cn2)cc1 32274065 UMBLOHGDCWEGIU-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB c1ccc(-c2oc(-c3ccccc3)c3cc4ccccc4cc23)cc1 45071035 ABHLELFSMPEUTO-UHFFFAOYSA-N 320.391 6.920 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)O 64219879 YZXBAPSDXZZRGB-NYMQMLLSSA-N 304.474 6.217 0 40 DKAB CC(C)c1ccc2oc(-c3ccccc3Br)nc2c1 73639083 AHZQMMIWMJUPPS-UHFFFAOYSA-N 316.198 5.381 0 40 DKAB Clc1cc(-c2nc(-c3ccccc3Cl)cs2)ccn1 89263524 WAYWXAIXAJQNLA-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB COc1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1 95951533 BWPDZQXJMXNZDX-UHFFFAOYSA-N 317.432 5.091 0 40 DKAB Clc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1 144793 VQMVCNNOCNZWOJ-UHFFFAOYSA-N 306.217 5.784 0 40 DKAB O=C(Nc1ccccc1Cl)c1cccc(Oc2ccccc2)c1 2632187 LKJRBEQRUDZOAC-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB CSc1cc(SC)c(SC)c(SC)c1SC 4277504 SYAFJBVKTONLAY-UHFFFAOYSA-N 308.584 5.296 0 40 DKAB CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 4743998 CTFZTEDAUHSZSC-DHGBTQKMSA-N 316.529 5.726 0 40 DKAB biogenic,in-vitro CC(C)[C@@H]1O[C@@H]2c3cccc4cccc(c34)[C@@H]2N1c1ccccc1 13111011 JQNZEWLIHFYAOQ-BDTNDASRSA-N 315.416 5.455 0 40 DKAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118925396 LQNDSPNITHMELD-OLGWUGKESA-N 316.485 5.271 0 40 DKAB CC(C)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 175346 YXUFCUUGCUDRRU-UHFFFAOYSA-N 322.433 5.072 0 40 DKAB CCCC(=O)Oc1ccc(C(C)(C)C)cc1[C@H](C)c1ccccc1 1595750 XHNMDNGGVMGLOL-MRXNPFEDSA-N 324.464 5.841 0 40 DKAB CCCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2)nc1 2268705 PLMMJOHWYHYOAE-UHFFFAOYSA-N 321.508 6.775 0 40 DKAB CCCCOc1ccc(OCCCC)c(-c2cccs2)c1 4114314 BZUCQNZAQKIHGF-UHFFFAOYSA-N 304.455 5.773 0 40 DKAB CC(C)N1CCC[C@@H]1c1cccnc1SC1CCCCC1 72217300 BPBFQNAVEZZHRS-QGZVFWFLSA-N 304.503 5.052 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101262117 FCWHDSZGWRJEIK-OGWOLHLISA-N 307.393 5.201 0 40 DKAB CCc1ccc([C@H](C)NC(=O)CCc2ccc(C(C)C)cc2)cc1 223086926 VHMKPDXVWLUODV-KRWDZBQOSA-N 323.480 5.182 0 40 DKAB CCCCCCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 3151695 FEXZDFCJDZSIEA-UHFFFAOYSA-N 316.828 5.682 0 40 DKAB biogenic Cc1ccc(Nc2ncnc3sc4c(c23)CCCCC4)cc1C 4138117 JQHCNXGIDPEOBA-UHFFFAOYSA-N 323.465 5.321 0 40 DKAB Cc1[nH]c(-c2ccc(-c3ccccc3)s2)nc1-c1ccccc1 95468281 ITXPHNRVYBJFQL-UHFFFAOYSA-N 316.429 5.781 0 40 DKAB FC(F)(F)c1ccc(-c2ccc(Br)cc2)cc1 113680254 KLTJNRREHHZLKL-UHFFFAOYSA-N 301.105 5.135 0 40 DKAB Oc1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1 75849 PGLALWHQTQDKMG-UHFFFAOYSA-N 324.383 5.183 0 40 DKAB CC(C)(C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 137498 XCPPNLURDVWAKY-UHFFFAOYSA-N 302.805 5.282 0 40 DKAB CN(C)[C@@H]1CCCC=C(c2ccccc2)C[C@@H]1c1ccccc1 1715441 RKMHWHDVOCKUOW-FGZHOGPDSA-N 305.465 5.358 0 40 DKAB CCCCOc1ccc(/C=C/c2ccc3cccccc2-3)cc1 1837860 JFLARHBYXHFQQS-FMIVXFBMSA-N 302.417 6.141 0 40 DKAB Cc1c(C(C)C)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 5235595 JOEPYTOMUXAQDU-UHFFFAOYSA-N 312.409 5.577 0 40 DKAB Nc1ccc(Oc2ccc3ccccc3c2)cc1C(F)(F)F 14630432 KHFRHWPHJGJSTI-UHFFFAOYSA-N 303.283 5.233 0 40 DKAB CC(C)COc1ccccc1CNc1ccc(Cl)c(Cl)c1 19737738 VACQDIOXARLXSV-UHFFFAOYSA-N 324.251 5.640 0 40 DKAB Cc1cc(C)c(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C)c1 994525 LFDBFMPWGGVZPI-DHZHZOJOSA-N 307.437 5.387 0 40 DKAB O=C(Nc1ccccc1F)C1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 12375643 DIQSLHLCUIAGSI-UFBKQNNJSA-N 313.416 5.093 0 40 DKAB CCCCC/C=C\C/C=C\CCCCCCCCCCC(=O)O 33822165 TZOLQRQTGDCGPQ-HZJYTTRNSA-N 322.533 7.055 0 40 DKAB in-vitro Fc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 107028100 ZKKHVBAJPODOIJ-UHFFFAOYSA-N 307.368 5.017 0 40 DKAB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@H]32)C1 257345904 MUSSUDIZUKJZHB-HXOHHMPKSA-N 316.485 5.127 0 40 DKAB CC(C)(C)c1ccccc1NC(=O)Nc1cccc(Cl)c1 6615727 FXJJCQAVSMSLKL-UHFFFAOYSA-N 302.805 5.282 0 40 DKAB CC(C)CCOc1cccc(CNc2cccc3ccccc23)c1 19738523 ORRYAXDCCGGXCR-UHFFFAOYSA-N 319.448 5.877 0 40 DKAB CCCc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2)cc1 66351935 CJEBPJFYRIZZDW-UHFFFAOYSA-N 320.520 7.380 0 40 DKAB Clc1cc(Br)ccc1-c1nc2ccccc2s1 73638125 QJBBRMNCJFYVGU-UHFFFAOYSA-N 324.630 5.379 0 40 DKAB Cc1ccccc1[C@@H](C)N[C@@H](C)c1sc(C(C)C)nc1C 95967111 YJOKHIBPEVJXOQ-KGLIPLIRSA-N 302.487 5.295 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C(c1ccccc1)c1ccccc1 100365983 KRVVIJQGWHRMOM-LEDOBFOHSA-N 318.460 5.460 0 40 DKAB Brc1cc(OCc2ccccc2)cc2ccccc12 144491780 OZKAAXWQXBRAGF-UHFFFAOYSA-N 313.194 5.181 0 40 DKAB Brc1ccc2oc(-c3ccc4ccccc4c3)cc2c1 216944038 ZTNNFZIBTBILGS-UHFFFAOYSA-N 323.189 6.016 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)c(C)c1 245380268 VNWXMAQEDSQWPX-KIVLHGCHSA-N 323.480 5.571 0 40 DKAB CC(C)=C(c1ccc(Cl)cc1)c1c(Cl)ncnc1Cl 1706611 AALBKGLGNPRDIX-UHFFFAOYSA-N 313.615 5.279 0 40 DKAB CCC[C@@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC 4030842 PKBJXKBRDPQZEK-DXBBTUNJSA-N 323.480 5.020 0 40 DKAB CCCC[C@H](CC)CNC(=O)C(c1ccccc1)c1ccccc1 5467621 WAXKOVZKJSMNAZ-SFHVURJKSA-N 323.480 5.151 0 40 DKAB CCCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1 6323779 JNLIBXXQGGJPCD-VXPUYCOJSA-N 308.450 5.249 0 40 DKAB CCc1cccc(CC)c1NC(=O)CCc1ccc(Cl)cc1 10412929 JMWBWVBUWKMSHZ-UHFFFAOYSA-N 315.844 5.036 0 40 DKAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCCCC1 22399157 NEMMYHJLAJJPRA-UHFFFAOYSA-N 317.816 5.006 0 40 DKAB COc1ccc2cc(CN[C@@H]3CCCc4ccccc43)ccc2c1 25259646 NRFLOXVWBLBJOH-JOCHJYFZSA-N 317.432 5.016 0 40 DKAB CC(C)N1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217240 JSNRKVJDOIXNQE-QGZVFWFLSA-N 304.503 5.052 0 40 DKAB CC/C(=C(/CC)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1 77291490 KRQVPGASQFBKSX-FMQUCBEESA-N 310.393 5.048 0 40 DKAB in-vitro CC[C@H](N[C@@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 95983698 ICEOCUNRNWTVGU-WMZOPIPTSA-N 321.468 5.419 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360544 IUFXWGJOWGXDIR-LLVKDONJSA-N 320.326 5.322 0 40 DKAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 511916 SBGGJDKOTBJVBZ-UHFFFAOYSA-N 308.764 5.226 0 40 DKAB O=C(CC(c1ccccc1)c1ccccc1)NC1CCCCCC1 1471445 OKURUZSNXBBALN-UHFFFAOYSA-N 321.464 5.048 0 40 DKAB CCCCC/C(=C/c1ccccc1)[C@@H]1OCC(C)(C)[C@H](C)O1 1675376 HHFFTBMMWCOEOA-RRGURHCPSA-N 302.458 5.438 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2ccccc2C(F)(F)F)c1 2517555 IVSJVXZWLSILSS-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Clc1ccc([C@H]2SCc3nc4ccccc4n32)c(Cl)c1 5545870 HXSGDSWWWGAFBV-OAHLLOKOSA-N 321.232 5.137 0 40 DKAB CC(C)c1ccc(CCC(=O)Nc2ccccc2Cl)cc1 10336220 ACLKCEQHNSQPIV-UHFFFAOYSA-N 301.817 5.035 0 40 DKAB Clc1cc(Cl)c2nc(Cl)c(Cl)c(Cl)c2c1 95098207 BZHHWLFRGMOHFU-UHFFFAOYSA-N 301.387 5.502 0 40 DKAB COc1ccc(Cl)cc1C(=O)c1ccc(-c2ccccc2)cc1 95916317 ZPUXUEUXZKCWTR-UHFFFAOYSA-N 322.791 5.247 0 40 DKAB O=C([C@H]1C[C@@H]2CC[C@@]13CC=CC[C@H]23)[C@@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23 103843275 RUYQPELUFWGKPT-CRGJMJCGSA-N 322.492 5.321 0 40 DKAB O=C(c1cccc2ccccc12)c1ccc2c3c(cccc13)CC2 226295560 DHDJSHNFRDOCGG-UHFFFAOYSA-N 308.380 5.323 0 40 DKAB O=C(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccco1 409179138 PZZMOINDXVCLCC-UHFFFAOYSA-N 321.420 5.072 0 40 DKAB Clc1ccc(-c2nnc(-c3ccc(Cl)cc3)s2)cc1 968510 PIWVDSXDGARDHB-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB biogenic O=C1O/C(=C(/Cl)c2cccc3ccccc23)c2ccccc21 1636180 AOLCWLQXYXCEHR-ISLYRVAYSA-N 306.748 5.075 0 40 DKAB Cc1cccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 3059073 SLUQPTFVGWNOSN-QGZVFWFLSA-N 315.416 5.153 0 40 DKAB Cc1cc(Nc2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1 3293235 VCSUQZLXYTZUSA-UHFFFAOYSA-N 318.207 5.231 0 40 DKAB CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 12484958 SHGAZHPCJJPHSC-HUHGIDTOSA-N 300.442 5.603 0 40 DKAB fda CN(C)c1ccc([C@@H]2O[C@H]3CCCC[C@@H]3C3=CCCC[C@H]32)cc1 12654758 FMGWLRGHPXVIMS-CGXNFDGLSA-N 311.469 5.109 0 40 DKAB Cc1ccccc1Cc1cnc(Nc2ccc(Cl)cc2)s1 36635979 CXDCYVFBZJUTAI-UHFFFAOYSA-N 314.841 5.439 0 40 DKAB Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)ccc12 71405475 RGVXZDIMKCEAOO-UHFFFAOYSA-N 319.795 5.049 0 40 DKAB Cc1ccc([C@@H]2[C@H](C)CCCN2C(=O)Nc2ccccc2)cc1 84148744 CTDAEJCZORHQKQ-APWZRJJASA-N 308.425 5.000 0 40 DKAB CC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccccc1 222635086 XHOFXYUACQWVDH-KRWDZBQOSA-N 316.832 5.249 0 40 DKAB Fc1c(Cl)cccc1CSc1ccc(C(F)(F)F)cn1 165695 ZRCPNRJJYFRAON-UHFFFAOYSA-N 321.726 5.185 0 40 DKAB CC(C)(C)c1ccc(C(=S)NCCC2=CCCCC2)cc1 3348886 IRMQKVHOLVOXAC-UHFFFAOYSA-N 301.499 5.140 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)Cc1ccccc1Cl 3552214 XUTXLWMHSMQCFT-CYBMUJFWSA-N 301.817 5.035 0 40 DKAB Cc1ccc(Oc2ccccc2NC(=O)CC2CCCCC2)cc1 8150635 WSPLVNBFGHIWSK-UHFFFAOYSA-N 323.436 5.696 0 40 DKAB O=C(C[C@H]1C=CCC1)Nc1ccc(SC2CCCC2)cc1 30183278 PMVHXNZJRKZUNV-AWEZNQCLSA-N 301.455 5.016 0 40 DKAB COc1ccc([C@H](NCc2cccc3ccccc23)C2CC2)cc1 32845188 YPIVZVYJPRRINR-JOCHJYFZSA-N 317.432 5.089 0 40 DKAB CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 36766734 SHGAZHPCJJPHSC-APEUKWGDSA-N 300.442 5.603 0 40 DKAB endogenous,fda Clc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1 67321918 PWVROCUMYOQXPW-UHFFFAOYSA-N 322.220 5.256 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214280 HHTQOCYKMJYBOR-HXUWFJFHSA-N 323.484 5.033 0 40 DKAB Cc1ccc2nc(-c3cccc(O)c3)cc(-c3ccccc3)c2c1 89657523 QFWWMPKEBLYVEG-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB O=c1c(Cl)c(-c2cccc3ccccc23)oc2ccccc12 1621312 CBQOWILPXMVKPF-UHFFFAOYSA-N 306.748 5.267 0 40 DKAB Cc1c(Cl)cccc1NC(=O)c1ccccc1SC(C)C 8497756 DGTGBNNZPYMHSB-UHFFFAOYSA-N 319.857 5.401 0 40 DKAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)c(F)c1 16181633 HGFPPRRYVKKMOV-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CCCC[C@H](CC)CNC(=O)CCc1ccc(C(C)(C)C)cc1 40995563 KRPDKQHXKRMKMH-KRWDZBQOSA-N 317.517 5.249 0 40 DKAB Cc1cc(C)c(NC(=S)N(C)c2cccc(Cl)c2)c(C)c1 72332192 CGVUVDHBOQMLPT-UHFFFAOYSA-N 318.873 5.098 0 40 DKAB Cc1cc(C)c2nc(-c3ccc4c5c(cccc35)CC4)sc2c1 226296152 IGBSEKXCHLJXIF-UHFFFAOYSA-N 315.441 5.832 0 40 DKAB Cc1ccccc1NC(=O)c1cc2sc3ccccc3c2s1 552257 WIBUHPZVKHRTBK-UHFFFAOYSA-N 323.442 5.677 0 40 DKAB O=C(Nc1ccccc1)Oc1cccc([C@H]2C[C@@H]3CC[C@H]2C3)c1 2431789 FCWHDSZGWRJEIK-SIXWZSSISA-N 307.393 5.201 0 40 DKAB CCC[C@H](C)NC(=O)N1c2ccccc2Sc2ccccc21 4704451 PYEPQMPXPJGBCD-ZDUSSCGKSA-N 312.438 5.188 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 16545005 DMUHQWIVGSQKNV-CGTJXYLNSA-N 323.436 5.747 0 40 DKAB N=C(c1ccccc1)c1ccccc1Cc1cccc2ccccc12 17379655 LHEPJHIVPDRMLZ-UHFFFAOYSA-N 321.423 5.847 0 40 DKAB O=C(Nc1ccc(F)c(F)c1)c1cc2c(ccc3ccccc32)o1 113940137 VFLLZIZQJHVATJ-UHFFFAOYSA-N 323.298 5.117 0 40 DKAB Cc1c(C=O)c2ccccc2n1Cc1c(Cl)cccc1Cl 216946143 IEEVNLVAFWQGIT-UHFFFAOYSA-N 318.203 5.117 0 40 DKAB Clc1ccc(CSc2nc3cc(Cl)ccc3o2)cc1 1390807 CZPYWRASHLFWGV-UHFFFAOYSA-N 310.205 5.427 0 40 DKAB CCCC[C@H](CC)CC[C@H](C)OC(=O)c1ccccc1Cl 1586595 ZPPPFTZXSABIGF-GJZGRUSLSA-N 310.865 5.882 0 40 DKAB O=c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)o1 2519002 ACHKWWXNWASQFI-UHFFFAOYSA-N 324.379 5.641 0 40 DKAB CC(C)Oc1ccc(Cl)cc1-c1nc2ccccc2s1 6345930 LUJMBZWVYPTODT-UHFFFAOYSA-N 303.814 5.404 0 40 DKAB Cc1ccsc1C(=O)Nc1ccc(SC2CCCC2)cc1 30183790 LXXDYXXPAARPLI-UHFFFAOYSA-N 317.479 5.344 0 40 DKAB O=C(O)CCCCCCC/C=C\CCCCCCCC(=O)O 35465169 SBLKVIQSIHEQOF-UPHRSURJSA-N 312.450 5.173 0 40 DKAB biogenic,in-vitro Cc1c(F)cccc1NC(=S)Nc1ccc(C(C)C)cc1 71325972 DMEWNIHLIUZZRU-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CCc1cc(Br)c2oc(-c3ccc(C)cc3)nc2c1 73639712 RORMFVDVYJKRBG-UHFFFAOYSA-N 316.198 5.128 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]12 257346324 YIPPZFZAOZATKK-GCBPXECTSA-N 318.501 5.351 0 40 DKAB c1ccc(CN2CCCCCCCCNCc3ccccc32)cc1 643587898 QDAIWIRLMDHCHC-UHFFFAOYSA-N 322.496 5.137 0 40 DKAB CCc1ccc(O[P@](C)(=O)Nc2cccc(Cl)c2C)cc1 1256374 VKJLBMJVGBBBON-NRFANRHFSA-N 323.760 5.525 0 40 DKAB O=C(O)C[C@H]1c2ccc3ccccc3c2CC[C@@H]1c1ccccc1 1599984 MDNNIXBDLRFUEB-WIYYLYMNSA-N 316.400 5.128 0 40 DKAB Oc1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 2120231 OZURDMWNCWKQGN-UHFFFAOYSA-N 311.384 5.517 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2ccc(Cl)c(Cl)c2)c1 2517565 KLRRVFKALVNBBS-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1nc(Oc2cccc(Cl)c2)c2oc3ccccc3c2n1 3680415 COBWGTHVAVRDMN-UHFFFAOYSA-N 310.740 5.130 0 40 DKAB CCc1nn2c(c1-c1cccc3ccccc13)N=C(C)CC2(C)C 8570218 PDWKTSHPEWDCPU-UHFFFAOYSA-N 317.436 5.497 0 40 DKAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1 10111719 PXEIQZDXYAMSHI-ZDUSSCGKSA-N 315.844 5.129 0 40 DKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C 22513421 XQCJZCIQKCTNFA-INIZCTEOSA-N 319.857 5.158 0 40 DKAB FC(F)(F)c1cc(-c2ccccc2)ccc1Br 59712545 KNRZPGXMWGSRCT-UHFFFAOYSA-N 301.105 5.135 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@@H]23)c(C)c1 100521723 VNWXMAQEDSQWPX-WFYAJFEZSA-N 323.480 5.571 0 40 DKAB Brc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1 271201 JPYRDHCTVORWRW-UHFFFAOYSA-N 324.221 5.141 0 40 DKAB CSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O 344323 WXDNTEXOSBTVJZ-UHFFFAOYSA-N 323.870 5.093 0 40 DKAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21CS1 4025690 GNGCLVAAJKWTTQ-GCNBINEPSA-N 304.543 5.905 0 40 DKAB biogenic CC(C)CN1CCCC[C@H]1c1cccnc1Nc1ccccc1 72214161 VSYLOKGYHGJIFA-IBGZPJMESA-N 309.457 5.008 0 40 DKAB COc1ccccc1Nc1nc(-c2cc3ccccc3o2)cs1 51109 SKLHZLIYMUTVEI-UHFFFAOYSA-N 322.389 5.309 0 40 DKAB CCCCSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1 2417930 HWAILSBHRHCPGK-UHFFFAOYSA-N 322.499 5.173 0 40 DKAB Cc1cc(OC(=O)c2ccc(C(F)(F)F)cc2)cc(C(C)C)c1 3329315 AHKQDYBBDBHPLI-UHFFFAOYSA-N 322.326 5.356 0 40 DKAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc2ccccc2c1 4070138 GDHPJEGGGGLJBZ-UHFFFAOYSA-N 323.395 5.344 0 40 DKAB Clc1cccc([C@H]2SCc3nc4ccccc4n32)c1Cl 5545871 LYYXOZRAOOIZED-OAHLLOKOSA-N 321.232 5.137 0 40 DKAB Cc1cc(C)c(NC(=O)c2c(C)c(C)nc3ccccc23)c(C)c1 6566264 CJDJHCHVDXMFCE-UHFFFAOYSA-N 318.420 5.029 0 40 DKAB CC(C)COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 7650116 GNIAXWZDTLCGAB-UHFFFAOYSA-N 318.804 5.019 0 40 DKAB C[C@H]1SC2(CCC(C(C)(C)C)CC2)N(c2ccccc2)C1=O 13895617 AROWFSNAPRKGIW-TZGCNFNXSA-N 317.498 5.088 0 40 DKAB Cc1ccccc1[C@H](N[C@H](C)c1ccccc1)c1ccccc1 57303434 WNMHTSBDKQEPOL-XMSQKQJNSA-N 301.433 5.435 0 40 DKAB CCc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1 59477522 AVLDVBMPFRRYRR-FYWRMAATSA-N 317.388 5.161 0 40 DKAB Cc1ccc(C=O)c(OCc2ccc(Cl)c(Cl)c2)c1C 95095151 HLVZCBICNMCDEU-UHFFFAOYSA-N 309.192 5.002 0 40 DKAB FC(F)(F)CCCCCCCCCCCCC(F)(F)F 169795169 XKNLALZDRLBLDP-UHFFFAOYSA-N 306.334 6.792 0 40 DKAB CCC[C@H]1CC[C@H](C2CCC(c3ccc(Cl)cc3)CC2)CC1 584578757 FQJHIVLPDQLNAL-POSCCBCBSA-N 318.932 7.220 0 40 DKAB CCC(C)(C)c1ccc(Oc2ccc(NC(C)=S)cc2)cc1 1009764 IJTIREVEURYRIM-UHFFFAOYSA-N 313.466 5.926 0 40 DKAB c1ccc(C(CCN2CC3CCC(CC3)C2)c2ccccc2)cc1 1615817 BVFWWRRURIGDSE-UHFFFAOYSA-N 319.492 5.331 0 40 DKAB in-vitro Clc1ccc(Nc2c(Cl)cc(Cl)cc2Cl)cc1 2187124 XSYJATISHAOQPE-UHFFFAOYSA-N 307.007 6.044 0 40 DKAB CCOc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1 16752454 RFTPJTMBWIKKFQ-UHFFFAOYSA-N 315.825 5.529 0 40 DKAB FC(F)(F)c1cccc(-c2ccc(CNC3CCCCC3)o2)c1 20158590 SAUNWGHQEMJSCH-UHFFFAOYSA-N 323.358 5.388 0 40 DKAB Cc1cc(NCc2ccccc2)c2ccc(C(F)(F)F)cc2n1 40570939 IBHPQIOKDDKDCH-UHFFFAOYSA-N 316.326 5.174 0 40 DKAB Cc1ccc(C=O)c(OCc2c(Cl)cccc2Cl)c1C 95095148 PSRWIJBUZORKPQ-UHFFFAOYSA-N 309.192 5.002 0 40 DKAB Cc1ccc(SCCC(=O)Nc2ccc3ccccc3c2)cc1 143107364 PAKDUQXNHCFKIY-UHFFFAOYSA-N 321.445 5.269 0 40 DKAB Cc1ccnc(N(CCC2=CCCCC2)C(=O)OC(C)(C)C)c1 228967588 DMAVBVPUOSCBFM-UHFFFAOYSA-N 316.445 5.022 0 40 DKAB O=C(Nc1ccc2ccccc2c1)Nc1nc2ccccc2s1 409188597 FHLPUCSCNUSTAE-UHFFFAOYSA-N 319.389 5.094 0 40 DKAB CCCC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1 575242668 DFFJLSUMWNUXQO-UHFFFAOYSA-N 315.416 6.139 0 40 DKAB Cc1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1 186011 HYICQBNNMIDKRZ-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB O=C(Nc1ccc(Cl)cn1)c1ccc(C2CCCCC2)cc1 4401899 SEACUPXBSFORKT-UHFFFAOYSA-N 314.816 5.035 0 40 DKAB C[C@H]1C[C@@H](CN2c3ccccc3Sc3ccccc32)[C@H](C)N1C 5052988 QQSZFVCXPDARGG-JYJNAYRXSA-N 324.493 5.018 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2cccc3ccccc23)c1 5337208 QGLBICSZJADJOY-UHFFFAOYSA-N 306.434 5.266 0 40 DKAB CCc1nc(Sc2ccccc2)c2oc3ccccc3c2n1 5478514 LZPQOTURICFYBU-UHFFFAOYSA-N 306.390 5.090 0 40 DKAB C[C@@]12CC3CC(NCc4ccc(Cl)cc4)(C1)C[C@](C)(C3)C2 8534523 JAYYIQBNZJVCCT-AFGAAMFOSA-N 303.877 5.179 0 40 DKAB CCc1cccc(CC)c1NC(=S)Nc1cc(C)cc(C)c1 13789042 RFTMMZSQTUSZRW-UHFFFAOYSA-N 312.482 5.237 0 40 DKAB CCOc1ccc(C(=O)c2ccccc2)c(-c2ccsc2)c1 26897544 AJDFMHVYTKWNLF-UHFFFAOYSA-N 308.402 5.045 0 40 DKAB c1ccc(CNc2ccc(-c3nc4ccccc4s3)cc2)cc1 45954100 RGKPFFGLKSCAQQ-UHFFFAOYSA-N 316.429 5.575 0 40 DKAB c1ccc2c(CNCc3csc4ccccc34)csc2c1 61048626 VUMQRKSZGDBSFA-UHFFFAOYSA-N 309.459 5.406 0 40 DKAB CCOc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1 66154981 HPLDEUVYMBATHG-UHFFFAOYSA-N 319.404 5.490 0 40 DKAB C[C@@H]1CC2=Nc3ccccc3N[C@@H](c3ccc(F)cc3)C2=C(O)C1 102602438 FQGUCXVZZHKEPR-ODXCJYRJSA-N 322.383 5.307 0 40 DKAB CCC(=O)c1cn(Cc2c(F)cccc2Cl)c2ccccc12 560776 XFAHNLRYBRZWCZ-UHFFFAOYSA-N 315.775 5.075 0 40 DKAB O=C1O/C(=C\c2ccc(-c3cccc(Cl)c3)o2)c2ccccc21 3125458 XQMRXIIVBMVBRI-WQRHYEAKSA-N 322.747 5.269 0 40 DKAB Oc1ccc(C2=Cc3ccccc3[C@H](c3ccccc3)O2)cc1 3847954 BKLRFTSMPICWKP-NRFANRHFSA-N 300.357 5.010 0 40 DKAB biogenic CCCCN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 6264244 BJRLZPQYAHOLOL-UHFFFAOYSA-N 308.853 5.307 0 40 DKAB Cc1c(Cl)cccc1NC(=S)NC1CCCCCCC1 6902216 OXDYENSSAHEOEG-UHFFFAOYSA-N 310.894 5.048 0 40 DKAB O=C(Cc1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 7265344 CUSQRXGHKNQSIH-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB CCCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 13786459 YSCQKGVHIPJKBW-UHFFFAOYSA-N 318.873 5.492 0 40 DKAB CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)CCC[C@H]4[C@H]3CC[C@H]2C1 25543954 RHATZNKNQCGMSU-JAYAMIOFSA-N 316.485 5.271 0 40 DKAB c1ccc2c(CN(C3CCCCC3)C3CCCCC3)cccc2c1 408580243 BLWOPWIBWVOBAT-UHFFFAOYSA-N 321.508 6.307 0 40 DKAB Cc1cccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)c1 4656530 RFBYSQYMASJXEI-UHFFFAOYSA-N 312.372 5.379 0 40 DKAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 12631824 DLCQCCPLNSQRGI-LBPRGKRZSA-N 318.873 5.662 0 40 DKAB CC(C)c1n[nH]c(SCc2sc3ccccc3c2Cl)n1 24983005 KOZGPKGBPKPJCN-UHFFFAOYSA-N 323.874 5.089 0 40 DKAB Fc1ccc(SCc2ccc(Br)cc2F)cc1 70131464 DXPGSYFINIOOPW-UHFFFAOYSA-N 315.182 5.020 0 40 DKAB CCCCCC(=C/c1ccccc1)/C=C1/SC(=S)N=C1O 78285938 MVZIFKYZRJJMQI-KMUHKHSISA-N 317.479 5.522 0 40 DKAB CN(C(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCCCCC1 83855648 MVVRPZHTERXIMI-UHFFFAOYSA-N 318.848 5.006 0 40 DKAB FC(F)(F)c1cccc(OC(Cl)(Cl)Cl)c1Cl 95215684 VQKVTAMAYGGDBN-UHFFFAOYSA-N 313.917 5.065 0 40 DKAB Cc1noc(C2CC2)c1NC(=O)c1ccc(C2CCCCC2)cc1 156610485 GGYLGBHGBLNADH-UHFFFAOYSA-N 324.424 5.160 0 40 DKAB CC1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccc(C)cc1 2268242 LHARHZHBTUNBQQ-JOCHJYFZSA-N 312.412 5.951 0 40 DKAB CCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CC1 3145583 GIXAVGROVIRVPE-UHFFFAOYSA-N 324.483 7.347 0 40 DKAB Cc1ccc(NC(=O)C2[C@@H]3CC/C=C\CC/C=C/CC[C@@H]23)c(C)c1 4697627 VNWXMAQEDSQWPX-ZOXRFZASSA-N 323.480 5.571 0 40 DKAB Cc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1C 9141479 OLYKDIHPIWKHAK-UHFFFAOYSA-N 309.796 5.362 0 40 DKAB CCC(=O)Nc1ccc(-c2nc3ccccc3c(C)c2Cl)cc1 15453901 VEBXUDQTWZCTLY-UHFFFAOYSA-N 324.811 5.212 0 40 DKAB c1csc(-c2nc3ccccc3n2CCC2CCCCC2)c1 572382 LSRWXDSRCLLSIO-UHFFFAOYSA-N 310.466 5.735 0 40 DKAB CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 4403862 YPGLTKHJEQHKSS-CETRPMQOSA-N 306.490 5.366 0 40 DKAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1cccc3ccccc13)C2 35193794 YLWYNXPSKWYZEM-FPDPHYFHSA-N 323.436 5.603 0 40 DKAB Cc1ccc(-c2cnc(SC(C)C)n2Cc2ccco2)cc1 44085394 PQIFOZZYBOKLBD-UHFFFAOYSA-N 312.438 5.000 0 40 DKAB CCCc1sc(NC(=O)c2ccccc2)nc1-c1ccccc1 59482549 MZVCTTIRBCTDFN-UHFFFAOYSA-N 322.433 5.015 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)cc1 80344275 FZHYDMRZQSDFCH-JKSUJKDBSA-N 320.219 5.044 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccccc1OC(C)C 219735491 IWFNGSOCKRTLEH-UHFFFAOYSA-N 311.425 5.158 0 40 DKAB 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 299803681 PSEHHVRCDVOTID-WTCPTMCSSA-N 320.757 6.361 0 40 DKAB Cc1cccc(NCc2cccc(OCc3ccccc3)c2)c1C 394406548 GBXHWDYXRWRXSW-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCCC1 1293446 YWYLDQOXACQSKT-IBGZPJMESA-N 308.469 5.060 0 40 DKAB Cc1ccc(NC(=O)[C@H](c2ccccc2)C2CCCC2)cc1C 2324731 RSBSSBOAAHTLOZ-HXUWFJFHSA-N 307.437 5.216 0 40 DKAB C[C@@H](NCc1ccccc1OCc1ccccc1)c1ccccc1 8535352 INWSOBYEQPRKHL-GOSISDBHSA-N 317.432 5.116 0 40 DKAB CC(C)CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1 8561081 RJOXZDGVFSIDAO-UHFFFAOYSA-N 317.816 5.017 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2Cl)cc1C 13930828 RSZQSYOSYKVLLW-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB Cc1ccc(NCCOc2ccc(Cl)cc2Cl)cc1C 19738423 PCDYIOMAGGILQQ-UHFFFAOYSA-N 310.224 5.101 0 40 DKAB Cc1cccc2cc(C(=O)Nc3c(Cl)cccc3Cl)oc12 41306970 DWRULAFLXKONTN-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB Cc1ccccc1-c1nc2ccc(Br)cc2s1 73638547 YBDCOOLATJIVBO-UHFFFAOYSA-N 304.212 5.034 0 40 DKAB Cc1cccc(NC(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)c1 80344046 MCGPCYDPBNHLAD-HOTGVXAUSA-N 320.219 5.044 0 40 DKAB C/C1=C/CC/C(C)=C/C[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1 85668113 SSBZLMMXFQMHDP-WCWKMACKSA-N 306.490 5.168 0 40 DKAB biogenic,in-vitro CCCOc1ccc(CNc2cc(Cl)ccc2C)cc1Cl 409110957 AKGJRZNGZNLNFW-UHFFFAOYSA-N 324.251 5.703 0 40 DKAB C[P@](=O)(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1 1262805 UNZQVEZVQTUMMG-OAQYLSRUSA-N 315.231 5.019 0 40 DKAB Cc1cc2c(cc1COCCC(C)C)C(C)(C)CCC2(C)C 1758727 DISADODUKKUSSQ-UHFFFAOYSA-N 302.502 5.907 0 40 DKAB O=C(CSCc1ccc(Cl)cc1)c1cc2ccccc2o1 3217692 VJYRDOQYRPIGBK-UHFFFAOYSA-N 316.809 5.202 0 40 DKAB O=C(O)c1ccccc1SC(c1ccccc1)c1ccccc1 6927306 BMRTWQMHQWWXTG-UHFFFAOYSA-N 320.413 5.267 0 40 DKAB CC1=C[C@H](c2ccccc2)S[C@@H]2[C@@H]1C(C)=NN2c1ccccc1 16607180 UQLYKMAHZIEUDT-HSALFYBXSA-N 320.461 5.259 0 40 DKAB O=C(CCC1CCCC1)Nc1ccc2[nH]c3ccccc3c2c1 44781949 CNIKIICQYMFWJT-UHFFFAOYSA-N 306.409 5.230 0 40 DKAB C[C@H](CC(=O)c1ccc(F)cc1C(F)(F)F)CC(C)(C)C 394725181 NROXQABWVMGNIP-SNVBAGLBSA-N 304.327 5.490 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNc1cc(C)ccc1C 409113141 ICBBVJNUPXKLAF-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB Clc1ccc(OCc2cccc3ccccc23)c2ncccc12 541588 MAZKTUHRCNLNRQ-UHFFFAOYSA-N 319.791 5.620 0 40 DKAB CC(C)(C)c1cc(C/C=C/c2ccccc2)c(O)c(C(C)(C)C)c1 1560407 TZKAPSGYXFHKIQ-JLHYYAGUSA-N 322.492 6.243 0 40 DKAB CC(C)[C@H](CC(C)(C)C)OC(=O)Nc1cccc2ccccc12 1676413 LUJJRGIFVREVAA-SFHVURJKSA-N 313.441 5.849 0 40 DKAB Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2)c(C)c1 3121934 BLMNYBILXVYPSL-UHFFFAOYSA-N 314.472 6.871 0 40 DKAB Cc1ccc(COC(=O)c2ccccc2Nc2ccccc2)cc1 6814202 LUGJYBLLXVYDIP-UHFFFAOYSA-N 317.388 5.096 0 40 DKAB CCCOc1cccc(CNc2ccc(Cl)c(Cl)c2)c1 6943124 PAPOVEUOMDKKMH-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1cccs1 12799778 LRAUGQWGZHMITQ-AWEZNQCLSA-N 323.417 5.031 0 40 DKAB Fc1ccc2c(c1)[C@@H](Nc1nc3ccccc3s1)CCS2 21673953 WWHQLGRREAIKMV-LBPRGKRZSA-N 316.426 5.084 0 40 DKAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(C(C)C)cc1 1986106 YJQLUVQEOMSPLW-NTCAYCPXSA-N 321.464 5.587 0 40 DKAB Cc1ccc(C(C)C)cc1Oc1ccc(C(F)(F)F)cc1N 14629484 SULHXLRHLNJDSR-UHFFFAOYSA-N 309.331 5.512 0 40 DKAB Cc1ccc(COc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 41005199 IOKBOLXROLXJAR-UHFFFAOYSA-N 314.388 5.117 0 40 DKAB OC1=C2C=Nc3ccccc3N=C2C[C@H](/C=C/c2ccccc2)C1 95483501 UKOPGGXXUWVLBN-OFAQMXQXSA-N 314.388 5.411 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1cc(Cl)ccc1Cl 568664 JLXASFRGNVYGIG-NSHDSACASA-N 322.235 5.759 0 40 DKAB CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1 1392717 CJBCUIUYEITPFF-UHFFFAOYSA-N 318.854 5.156 0 40 DKAB Cc1cccc(CCC(=O)c2cc(Cl)ccc2Cl)c1C 2517460 JUZQZJNRWLBPBA-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Cc1cc(Cl)ccc1[C@@H]1OC(=O)c2c1ccc1ccccc21 5809118 RLYURHIHTZRGEX-SFHVURJKSA-N 308.764 5.061 0 40 DKAB Cc1ccc(-c2nc3n(c2-c2ccccc2)Cc2ccccc2-3)cc1 12576681 XNULMGGBQRDKKO-UHFFFAOYSA-N 322.411 5.554 0 40 DKAB CC(C)(C)c1ccc(OCC[C@@H]2CCCCN2)c(C(C)(C)C)c1 42770478 IGZUGJDHUZNSTP-KRWDZBQOSA-N 317.517 5.193 0 40 DKAB Cc1c(F)cccc1NC(=O)Nc1cc(Cl)ccc1Cl 51354532 KKFVLRUUAYRHTC-UHFFFAOYSA-N 313.159 5.085 0 40 DKAB c1ccc(Cc2ccc3cc(Cc4ccccc4)ccc3c2)cc1 68606323 VKSOPTFFAUKLIY-UHFFFAOYSA-N 308.424 6.021 0 40 DKAB CCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118934916 DLORHIIBROWKJP-TVWVXWENSA-N 304.518 5.824 0 40 DKAB Cc1cccc(C)c1Nc1c(-c2cccs2)nc2ccccn12 426792 BQWMBFPPTUBVNE-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C)c1 1462196 HQDUHFKOXLUKQT-VMPITWQZSA-N 320.219 5.262 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 2517305 TWAUQKNISTVTKD-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB Cc1ccccc1-c1nc(=S)c2c3c(sc2[nH]1)CCCC3 13534544 AJGVPSNAQONZBJ-UHFFFAOYSA-N 312.463 5.208 0 40 DKAB CC(C)Oc1ccc(CNc2ccc(Cl)cc2Cl)cc1 32214317 DLUVTMPULMCNFU-UHFFFAOYSA-N 310.224 5.393 0 40 DKAB Cc1ccc(NC(=O)c2cc3c(ccc4ccccc43)o2)cc1 113940528 YBPXGHYDLGPYHY-UHFFFAOYSA-N 301.345 5.147 0 40 DKAB CC(C)c1ccc([C@@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295476 RZOLITNZAQOKKK-JOCHJYFZSA-N 302.417 5.144 0 40 DKAB CCCCC[C@@H](O)/C=C/C=C/C/C=C/C/C=C\CCCC(=O)O 299888441 JSFATNQSLKRBCI-BKVHDFNASA-N 320.473 5.188 0 40 DKAB COc1cc2c(C(=O)c3ccccc3)c(C)oc2c2ccccc12 497839 JODDYZCIYWTSHR-UHFFFAOYSA-N 316.356 5.134 0 40 DKAB CCO[P@]1(=O)C=C(c2ccccc2)O[C@@H]1c1ccc(F)cc1 547638 NSLTVWKGEFHXBA-HTAPYJJXSA-N 318.284 5.168 0 40 DKAB Clc1ccc2nc(-c3cc4c(ccc5ccccc54)o3)cn2c1 1399367 MARGLYSCKDDLGM-UHFFFAOYSA-N 318.763 5.554 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1ccc(C(F)(F)F)cc1 3326842 JAKNQBZFBVUGAJ-UHFFFAOYSA-N 321.342 5.083 0 40 DKAB CCc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 13789260 FZMARKUIRUOCEU-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB OC1(c2cccc(Cl)c2)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21 17355045 FQDVKBMDOKJCGL-YMNIQUSHSA-N 304.861 5.154 0 40 DKAB Cc1ccc(-c2cnc(SC(C)C)n2-c2ccc(C)cc2)cc1 44085498 AWUZEKYTVRVBQE-UHFFFAOYSA-N 322.477 5.657 0 40 DKAB CCc1ccc2oc(Nc3nc4c(C)cc(C)cc4s3)nc2c1 57352879 NJMMXEJTBHOTEZ-UHFFFAOYSA-N 323.421 5.360 0 40 DKAB COc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1 67192479 PMSHCSIZEVUSDT-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB CCCC(CCC)C(=O)c1cccc(OCc2ccccc2)c1 382711051 YLWOGGNRMICVNG-UHFFFAOYSA-N 310.437 5.665 0 40 DKAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 8603303 RSWGJHLUYNHPMX-KVPLUYHFSA-N 302.458 5.206 0 40 DKAB in-vitro C[C@H](Nc1nc(-c2ccsc2)nc2ccccc12)c1ccco1 12727884 UNWFRBPISFKQQS-LBPRGKRZSA-N 321.405 5.124 0 40 DKAB Cc1ccc(-c2nc3cc(NC(=O)CC(C)C)ccc3o2)c(C)c1 14258060 AAKWGTTZYRONPT-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB CC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1 20048489 XJOFGWJRVQSFEJ-LJQANCHMSA-N 309.453 5.174 0 40 DKAB CCSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1 44087198 FMJVYPWRXCFTRK-UHFFFAOYSA-N 314.841 5.305 0 40 DKAB CCc1sc(C(=O)N(C)c2ccc3ccccc3c2)cc1C 69101537 XLDWQRNKSUPMCW-UHFFFAOYSA-N 309.434 5.049 0 40 DKAB CC(C)=C1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 118916375 YMYYMYRWMQZHAW-VOPUTLDGSA-N 316.529 5.726 0 40 DKAB CC[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(C)cc1 225816726 VCPZWRZPYVHUDY-HXUWFJFHSA-N 321.464 5.074 0 40 DKAB CCC(C)(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575361047 PFOSCKKNLGWKDD-UHFFFAOYSA-N 312.253 5.343 0 40 DKAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 4666386 SPDFMTNWIZYHPL-QGZVFWFLSA-N 323.480 5.751 0 40 DKAB CCCC[C@H](CC)CNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 4666405 MYRKERCDLKWLNH-MSOLQXFVSA-N 317.517 5.321 0 40 DKAB CCC[C@H]1O[C@@H](c2ccc(OCCC(C)C)cc2)OC[C@@H]1CC 4775043 FPQMJKLVQAHZBH-DBVUQKKJSA-N 320.473 5.352 0 40 DKAB Clc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1 7847131 UUPNYIFXWIMPLA-UHFFFAOYSA-N 315.803 6.222 0 40 DKAB c1ccc(-c2ccccc2NCc2nc3ccccc3o2)cc1 10185952 ZNPLXNQWJVYMCD-UHFFFAOYSA-N 300.361 5.107 0 40 DKAB COC(=O)/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C 22066348 SREQLAJQLXPNMC-NRWZZFEVSA-N 314.469 5.691 0 40 DKAB in-vitro CC[C@@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 103937845 JKIXPDPPCUAGQZ-FHZWTMRJSA-N 304.474 5.105 0 40 DKAB O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1CCCCC1 575359971 BDEAWHRLNCXLLF-UHFFFAOYSA-N 324.264 5.487 0 40 DKAB CCC(C)(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 575362625 LRTMNGUOZGTHHC-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB Cc1cc(C)c(NC(=O)Nc2cccc(Cl)c2)c(Cl)c1 145409 UNOAWCUXAYLMMY-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Clc1cc(Cl)cc(Nc2cc(Cl)cc(Cl)c2)c1 2049218 LLVGGYLBPZCLQY-UHFFFAOYSA-N 307.007 6.044 0 40 DKAB CCN(CC)[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 2187340 GGNVCJRUKKSYML-MRXNPFEDSA-N 317.885 5.430 0 40 DKAB CC(C)C[C@@H](NC(=O)[C@H](c1ccccc1)C(C)C)c1ccccc1 2374416 CTXNCEBKRVOXKB-RTWAWAEBSA-N 323.480 5.330 0 40 DKAB c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccn3)c2)cc1 5490891 DEQJSUIBQNVOFU-UHFFFAOYSA-N 308.384 5.478 0 40 DKAB C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2S1 5722760 UGIBDKTZOZBQLX-SNVBAGLBSA-N 322.260 5.999 0 40 DKAB Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 5795289 NQICASAAYXGZCA-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@@H](c2cccs2)C1 8570235 RSNSDGLGMPBHQP-OAHLLOKOSA-N 307.422 5.006 0 40 DKAB O=C(CC1CCCCC1)Nc1ccc2c(c1)-c1ccccc1C2 12617583 SEVNZZNWTWODKU-UHFFFAOYSA-N 305.421 5.167 0 40 DKAB Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1Cl 45954152 SFZIGFWYVBNAGC-UHFFFAOYSA-N 320.779 5.397 0 40 DKAB Fc1cc(Cl)cc(SCc2cccc(Cl)c2F)c1 95733372 RUROOBOVBXFSLH-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB Sc1nc(-c2ccc(Cl)cc2)[nH]c1-c1ccc(Cl)cc1 101415969 UFNVEFPZCVWLOQ-UHFFFAOYSA-N 321.232 5.339 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1 118923065 TXYFUEPNZQAHME-DHQKKLPSSA-N 318.501 5.351 0 40 DKAB CC[C@H]1CN2C(=N1)c1ccccc1-c1cc(Cl)cc(Cl)c12 1716269 KYPYZFDPSYGSOM-NSHDSACASA-N 317.219 5.019 0 40 DKAB Cc1ccc2c(c1C)CC[C@H]1[C@@H]2CC=C2C[C@@H](C(=O)O)CC[C@@]21C 3846820 UCINWPUBLZMXTQ-RDAFOJIHSA-N 324.464 5.171 0 40 DKAB Cc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1 5217310 BXYNVRSBWLAKGL-UHFFFAOYSA-N 324.380 5.116 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1C 5553472 PJHCVXGYVCYASG-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB Cc1cc(C)c(/N=c2\scc(C)n2Cc2ccccc2)c(C)c1 16711533 FPRJUGJBDQHPIK-MRCUWXFGSA-N 322.477 5.064 0 40 DKAB Cc1cc2ccc1CCc1ccc(cc1C)NCCCCCCN2 4824825 SCXUODKHELREMK-UHFFFAOYSA-N 322.496 5.486 0 40 DKAB CC(C)[C@H](CCN1Cc2ccccc2C1)c1ccc(Cl)cc1 6758434 BJMLZAWCFUUOJS-FQEVSTJZSA-N 313.872 5.486 0 40 DKAB O=C(Nc1ccc(OC2CCCC2)cc1)c1cc2ccccc2o1 29024880 VLRVXGZJUYYGKL-UHFFFAOYSA-N 321.376 5.007 0 40 DKAB Fc1cccc(F)c1CNc1ccc(SC(F)(F)F)cc1 37067770 DKMWQSBSRHHOSK-UHFFFAOYSA-N 319.298 5.189 0 40 DKAB Fc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl 57351614 KCEQDFCOLSDRHD-UHFFFAOYSA-N 316.546 5.594 0 40 DKAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCO1 118918319 TWYXKHRPXODJJX-GCOKGBOCSA-N 302.502 5.578 0 40 DKAB O=C(c1ccc2c(c1)oc1ccccc12)c1cccc2ccccc12 226296493 LMUFIBXDUAHRGT-UHFFFAOYSA-N 322.363 5.970 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@H](O)CC[C@@]21C 226325783 CUMSYFYSEMGAHO-LLAJYAIDSA-N 312.497 5.165 0 40 DKAB Cc1cc2ncc([C@]3(C)Cc4ccccc4C3(C)C)nc2cc1C 1009603 HDPVZDBQUKIYCM-QFIPXVFZSA-N 316.448 5.038 0 40 DKAB O=C(c1ccccc1Cl)N(Cc1ccccc1)c1ccccc1 1640207 OWBLYVPLNRYXED-UHFFFAOYSA-N 321.807 5.187 0 40 DKAB C[C@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 6037183 XOVCWYXPFJNQLU-OAHLLOKOSA-N 310.481 6.139 0 40 DKAB Cc1ccc2oc(-c3cc(Cl)c(Cl)c(Cl)c3)nc2c1 45919897 SYWXZRFMESAUNR-UHFFFAOYSA-N 312.583 5.763 0 40 DKAB Cc1ccccc1[C@@H](N[C@@H](C)c1ccccc1)c1ccccc1 57303432 WNMHTSBDKQEPOL-AVRDEDQJSA-N 301.433 5.435 0 40 DKAB Cc1cc(SC(C)(C)C)cnc1N1CCCc2ccccc21 72222886 RDYZAFNHSQCMES-UHFFFAOYSA-N 312.482 5.365 0 40 DKAB COc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1Cl 73635625 SWQYINOKDHEASR-UHFFFAOYSA-N 303.814 5.242 0 40 DKAB Clc1ccc2c(-c3ccccc3)cc(-c3ccncc3)nc2c1 75109538 DTUWLECXDRGCBI-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2C)c1 98508 JWFOTFVKMKWCRA-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(F)cc1 276225 AIRNNJROXHJNGW-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB Cc1ccccc1NC(=O)Nc1ccc(Nc2ccccc2)cc1 1739639 JULRGHICGWSUHI-UHFFFAOYSA-N 317.392 5.383 0 40 DKAB C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccs1 8395591 KTDVXZXAYYEKTE-LBPRGKRZSA-N 317.841 5.512 0 40 DKAB c1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 8996879 CZFSRHDIZCVSED-UHFFFAOYSA-N 302.402 5.472 0 40 DKAB Cc1cc(C)c(NC(=O)c2cc(Cl)cc(Cl)c2)c(C)c1 10373916 LDWBKOQNZBYZGS-UHFFFAOYSA-N 308.208 5.171 0 40 DKAB CCCCc1ccc(NCc2ccc(Br)cc2)cc1 21518046 UFUKEFVHLCRGNP-UHFFFAOYSA-N 318.258 5.404 0 40 DKAB COc1ccc(Cl)cc1CNc1ccc(Cl)cc1Cl 35179895 KIWWQQIDMJHOBU-UHFFFAOYSA-N 316.615 5.268 0 40 DKAB CCCCC/C(=C\c1ccccc1)[C@H]1O[C@H](C)CC(C)(C)O1 38187254 AVYXZYICPIYCHB-QIVIOXESSA-N 302.458 5.580 0 40 DKAB Clc1cccc2c1[C@@H]1c3ccccc3[C@H]2c2c(Cl)cccc21 71782921 SMGNYOQMEWMUQN-QZTJIDSGSA-N 323.222 5.981 0 40 DKAB Cc1cc2ccccc2c(-c2c(O)c(C)cc3ccccc23)c1O 95864683 DUCXKDDVZDDQIO-UHFFFAOYSA-N 314.384 5.688 0 40 DKAB C[C@H]1CC2=Nc3ccccc3N[C@@H](c3ccccc3)C2=C(O)C1 102602448 NBBRVUQORDMCFK-RBZFPXEDSA-N 304.393 5.168 0 40 DKAB C[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(C(C)(C)C)cc1 219945156 TVHOVVYOBLUMMA-CQSZACIVSA-N 321.420 5.221 0 40 DKAB Cc1cc(/C=C/c2ccc(Cl)cc2Br)cs1 480870 RAYYRLVHPBQGFN-NSCUHMNNSA-N 313.647 5.643 0 40 DKAB FC(F)(F)c1ccccc1CCc1ccccc1C(F)(F)F 2382359 OBMDBKNYJGWWJX-UHFFFAOYSA-N 318.260 5.509 0 40 DKAB Cc1ccc(-c2ccc(OC(=O)c3ccc(C)c(C)c3)cc2)cc1 3014424 IJUILGIAJWLGNG-UHFFFAOYSA-N 316.400 5.498 0 40 DKAB O=C(/C=C/c1ccccc1)n1c(-c2ccccc2)cc2ccccc21 4380813 XZOGUSNGFIFRQR-FOCLMDBBSA-N 323.395 5.662 0 40 DKAB CC[C@H](C)c1ccc(NC(=S)Nc2c(C)cccc2C)cc1 5559578 OVKXXCFSIVQZCJ-ZDUSSCGKSA-N 312.482 5.626 0 40 DKAB Cc1cccc(-c2nc3cc(C)c(C)c(Br)c3o2)c1 20156753 IPNXRJFJAPGUCD-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB O=C(CCC1CCCCC1)Nc1ccc2[nH]c3ccccc3c2c1 44781875 YSFVCUSVBIUSEL-UHFFFAOYSA-N 320.436 5.620 0 40 DKAB Clc1ccc(-c2csc(-c3cccnc3Cl)n2)cc1 89262229 WBILLLXRZQDUEX-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB FC(F)(F)c1cc(OC(Cl)(Cl)Cl)ccc1Cl 95215741 XMIPAOHGCCTJSE-UHFFFAOYSA-N 313.917 5.065 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1C 225756171 JAAGMELNFRDZJV-MRXNPFEDSA-N 318.873 5.086 0 40 DKAB CSc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C 5032599 YZBLLIMJXRQXRH-UHFFFAOYSA-N 311.406 5.024 0 40 DKAB C(=C/c1nc2ccccc2s1)\c1ccc(-c2ccccc2)cc1 5938543 FEGJJSAFBVNDEP-NTCAYCPXSA-N 313.425 6.134 0 40 DKAB CCCCCC1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 6273240 ZVLFODJVWWHSIM-UHFFFAOYSA-N 316.420 5.730 0 40 DKAB CCSc1ncc(-c2ccccc2)n1-c1ccc(Cl)cc1 44087455 KZRSNJUYKIAEEO-UHFFFAOYSA-N 314.841 5.305 0 40 DKAB Clc1cc(Cl)c2nc(-c3cccc4ccccc34)[nH]c2c1 204259069 HCUGYRBQOJGBOD-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB CC[C@@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)cc1C 225713172 VRYZPZZCHXPFKB-GOSISDBHSA-N 312.482 5.050 0 40 DKAB Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl 982127 OFYJHLMPPOZJEV-UHFFFAOYSA-N 322.220 5.256 0 40 DKAB CC(C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 1690242 DNZQBSNBDJVQIN-DHGBTQKMSA-N 316.529 5.582 0 40 DKAB c1ccc2sc(CSc3nc4ccccc4s3)nc2c1 3207034 OBSPDOGIHASGPN-UHFFFAOYSA-N 314.460 5.198 0 40 DKAB CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 4684258 BTAURFWABMSODR-NZODBCNPSA-N 304.474 5.286 0 40 DKAB in-vitro Cc1ccc(-c2csc(/C=C/c3cc(C)ccc3C)n2)cc1 5417713 TYBZVTLWKZRZBP-ZHACJKMWSA-N 305.446 5.906 0 40 DKAB Clc1cccnc1SCc1csc(-c2ccccc2)n1 32893208 WTZPHPZRCRPPOC-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB CC[C@@H](N[C@@H](C)c1nc2ccccc2n1C(C)C)c1ccccc1 95983699 ICEOCUNRNWTVGU-FUHWJXTLSA-N 321.468 5.419 0 40 DKAB Clc1ccc(Oc2ncnc3sccc23)c2ccccc12 3321556 CGTFLKJWFVDJQZ-UHFFFAOYSA-N 312.781 5.290 0 40 DKAB CCc1ccc(-c2nc(Nc3ccccc3OC)sc2C)cc1 3455804 DTCPPLLUPFOFPU-UHFFFAOYSA-N 324.449 5.433 0 40 DKAB Nc1cc2c(cc1/C=C\c1ccccc1)C[C@H](c1ccccc1)N2 4701132 OITGCMABNQUAFL-AXUYNXDZSA-N 312.416 5.149 0 40 DKAB CC(C)Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2 5685989 BPKBEZXIHWKTAG-UHFFFAOYSA-N 320.436 5.070 0 40 DKAB Cc1cccc(-c2nnc([C@H](C)Nc3ccc(C(C)C)cc3)o2)c1 12533911 MUBFBJWZKQEQLK-HNNXBMFYSA-N 321.424 5.342 0 40 DKAB CCCCCCc1ccc(NC(=S)Nc2ccccc2)cc1 16638444 SGUIQFHWFCOKCH-UHFFFAOYSA-N 312.482 5.618 0 40 DKAB Cc1ccc(C(C)C)c(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c1 16903892 DPVUJTQMSDFIFA-OAHLLOKOSA-N 308.425 5.443 0 40 DKAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C 118925578 QJXBAUPOZIECOH-YZRLXODZSA-N 320.492 5.572 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1cc2cccc(C)c2o1 148211497 NKODFCVAHHLRAC-UHFFFAOYSA-N 307.393 5.118 0 40 DKAB CC(=O)O[C@H]1CCC[C@@H]2CC[C@H]3[C@H](CC[C@@]4(C)CCC[C@@H]34)[C@@]12C 257345533 ADWMRAPVLFFQCU-YJUFFEMBSA-N 318.501 5.351 0 40 DKAB CCc1ccccc1NCc1cccc(OCc2ccccc2)c1 394409330 IEZRKSSQGLMPAK-UHFFFAOYSA-N 317.432 5.440 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1ccc(F)c2ccccc12 3131957 VBQDMFKOJCSMFI-UHFFFAOYSA-N 315.347 5.384 0 40 DKAB c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCCC1 3642734 HIBYNAKJXIIMNJ-UHFFFAOYSA-N 324.493 5.165 0 40 DKAB CCCOc1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1 11865499 DVPLFFNPEMXJAB-UHFFFAOYSA-N 324.376 5.065 0 40 DKAB CCC[C@@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 15009668 ZRJQXXYCJOIYDG-CQSZACIVSA-N 305.780 5.002 0 40 DKAB Nc1ccc(/C=C2/c3ccccc3-c3nc4ccccc4cc32)cc1 17354125 HXGWTRUDIKHZSZ-MOSHPQCFSA-N 320.395 5.386 0 40 DKAB CCCCCCOc1ccc(CNc2ccc(Cl)cc2)cc1 19738337 QFEBKTZLWJCICH-UHFFFAOYSA-N 317.860 5.911 0 40 DKAB Cc1noc(C)c1CN(C1CC1)[C@@H](C)c1ccc2ccccc2c1 58202660 RSACCLYVKSRBMT-HNNXBMFYSA-N 320.436 5.170 0 40 DKAB Cc1ccc(-c2nc3cc(C)cc(Br)c3o2)c(C)c1 73639640 IUPQQLSSKFYXJE-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2C[C@@H]3CC[C@@H]1[C@@H]2C3 100246399 OQECFXTZPDECGI-SAUGFPQOSA-N 324.251 5.004 0 40 DKAB biogenic,in-vitro CC1(C)C(=O)C(C)(C)C12SC2(c1ccccc1)c1ccccc1 977137 NBZITYVPHYPXCT-UHFFFAOYSA-N 322.473 5.051 0 40 DKAB Cc1ccc(C2C=C(c3ccccc3)OC(c3ccccc3)=C2)cc1 5543857 DXMYEYURNKQGRO-UHFFFAOYSA-N 324.423 6.191 0 40 DKAB O=C(Nc1ccc(F)cc1F)c1cc2c(ccc3ccccc32)o1 9615253 HSKAIIJLPFHDKY-UHFFFAOYSA-N 323.298 5.117 0 40 DKAB Nc1ccc(OCc2cccc3ccccc23)c(C(F)(F)F)c1 14630180 PFPWCVRBXBIZTH-UHFFFAOYSA-N 317.310 5.020 0 40 DKAB CCc1ccc(O[C@@H](C)CNc2cccc(C(F)(F)F)c2)cc1 19737621 BFKQZQQMCBHYGV-ZDUSSCGKSA-N 323.358 5.147 0 40 DKAB C[C@@H](c1cc2ccccc2o1)N(C)Cc1nc2ccccc2s1 30005509 PWPCOSCOFNVKPF-ZDUSSCGKSA-N 322.433 5.236 0 40 DKAB FC(F)(F)Oc1ccc(-c2ccccc2)c(-c2ccccc2)c1 725240012 UDRWHQXXFDQKHE-UHFFFAOYSA-N 314.306 5.919 0 40 DKAB C[C@H]1CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21 3268494 NRLOKMLQSOZAHH-VUSFMPOISA-N 305.421 5.019 0 40 DKAB Cc1nc(Oc2ccc(Cl)cc2)c2oc3ccccc3c2n1 3680519 HYXYJIIGIOLTRA-UHFFFAOYSA-N 310.740 5.130 0 40 DKAB Brc1cccc2nc(/C=C\c3ccccc3)ccc12 5004083 HTIQKTRJUNMVAX-KTKRTIGZSA-N 310.194 5.168 0 40 DKAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(F)cc1Cl)c1ccccc1 12745120 ZUTDMFDOKVEPBE-PXAZEXFGSA-N 319.807 5.248 0 40 DKAB Cc1ccc(Oc2cccc(Nc3nc4ccccc4o3)c2)cc1 13115391 KJTRLDHOQVTYJK-UHFFFAOYSA-N 316.360 5.672 0 40 DKAB Clc1ccc(SCc2ccc(Cl)cc2Cl)cc1 34193245 RWECBDADOXJNJY-UHFFFAOYSA-N 303.641 5.939 0 40 DKAB Cc1cc2nc(-c3ccc4c(c3)-c3ccccc3C4)oc2cc1C 216773555 AQOZUQHXAUTHDL-UHFFFAOYSA-N 311.384 5.683 0 40 DKAB Clc1nc(-c2ccccc2)nc2nc(-c3ccccc3)ccc12 1857791373 LILQVMMFVGTAKZ-UHFFFAOYSA-N 317.779 5.012 0 40 DKAB CC(C)CC[C@@H](C)NC(=O)c1ccccc1Oc1ccccc1 3476491 UDLAXZKJOUJTRQ-MRXNPFEDSA-N 311.425 5.033 0 40 DKAB Cc1ccc(NC(=O)C2c3ccccc3-c3ccccc32)cc1C 4503046 SXOXFWLOVRHMAD-UHFFFAOYSA-N 313.400 5.054 0 40 DKAB Cc1ccc(CN(CCc2ccccc2)Cc2ccccc2)cc1 4599645 PRUGBXMBFSNOSN-UHFFFAOYSA-N 315.460 5.240 0 40 DKAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2C(C)C)cc1 4666389 QILSBTDQBSGRKL-KRWDZBQOSA-N 323.480 5.751 0 40 DKAB Cc1nc2sc3c(c2c(N)c1Cc1ccccc1)CCCCC3 5091595 FHTGWPPOKDRKHK-UHFFFAOYSA-N 322.477 5.047 0 40 DKAB CCCCC[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl 5464899 SEOVEOQJOKJGMH-OANVXVOSSA-N 314.256 5.092 0 40 DKAB Fc1cccc(Cl)c1CSC1=Nc2ccccc2CS1 6590191 KRRFTWBKWUDCOP-UHFFFAOYSA-N 323.845 5.647 0 40 DKAB Cc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cc1 13786491 XICDQJSDYLVQGB-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB Cc1cccc(CNc2ccc(OCc3ccccc3)cc2)c1 19738184 NJASAWNICXGDJE-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=O 22007848 JMVDVHYMDWJOSI-UHFFFAOYSA-N 315.416 5.014 0 40 DKAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCCC2 39897726 WNQOYQSEHBZTEI-UHFFFAOYSA-N 320.219 5.125 0 40 DKAB Cc1cc(C)cc(COc2ccc3oc(C4CC4)c(C=O)c3c2)c1 52530228 XJDSMVRUCMMRQV-UHFFFAOYSA-N 320.388 5.319 0 40 DKAB Fc1ccccc1Nc1nc(-c2cccc(Cl)c2)cs1 67321851 LSEQGDDGFNMYQK-UHFFFAOYSA-N 304.777 5.346 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cc(Cl)cc(Cl)c1Cl 575361597 VNTNBSRGVXAWCN-SECBINFHSA-N 307.648 6.046 0 40 DKAB Cc1nnc(Oc2ccc(Cl)cc2Cl)c2ccccc12 87101 MGIUUAREEIQPNW-UHFFFAOYSA-N 305.164 5.037 0 40 DKAB O=C(Nc1ccccc1Sc1ccccc1)C1CCCCC1 1436787 RBWBVWSBZRZYFT-UHFFFAOYSA-N 311.450 5.357 0 40 DKAB c1ccc([C@H]2O[C@H]3CCCCCC[C@]3(c3ccccc3)S2)cc1 4350136 CKXGEQBJOABMMY-PCCBWWKXSA-N 324.489 6.067 0 40 DKAB O=C([C@H]1C[C@@H]2CC[C@]13CC=CC[C@@H]23)[C@@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23 4538250 RUYQPELUFWGKPT-LTRBKMJWSA-N 322.492 5.321 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1cccc(Oc2ccccc2)c1 5698895 GFRLYTPOHXZIPN-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB CC(C)Oc1ccc2ccccc2c1-c1nc2ccccc2s1 6345948 GTWRQNQIWOPZOH-UHFFFAOYSA-N 319.429 5.904 0 40 DKAB Clc1ccccc1COc1ccc2oc3ccccc3c2c1 12375559 REVXWBFBUOLSMS-UHFFFAOYSA-N 308.764 5.818 0 40 DKAB COc1c(Cl)cc(CNc2cc(C)ccc2C)cc1Cl 409133600 NFYAWWUBAFMUCG-UHFFFAOYSA-N 310.224 5.231 0 40 DKAB O=C(CCC1CCCC1)c1cccc(OC(F)(F)C(F)F)c1 575360627 JXKATFGKBQUTLW-UHFFFAOYSA-N 318.310 5.076 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](Nc1ccccc1)c1cccnc1 75352 MVCXIXUUVBTJDM-OAQYLSRUSA-N 313.404 5.073 0 40 DKAB Cc1cc(NC(=O)CCC2CCCCC2)ccc1Br 477756 BJNXKTJFGKRGJC-UHFFFAOYSA-N 324.262 5.057 0 40 DKAB CCCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)nc1 4670363 PDMHROZSNCANKU-UHFFFAOYSA-N 324.346 5.165 0 40 DKAB Cc1nc(SCc2cccc(F)c2)c2oc3ccccc3c2n1 5155853 DRPPUUNVHGUSGX-UHFFFAOYSA-N 324.380 5.116 0 40 DKAB CC1(C)N=C(SCc2ccccc2Cl)c2ccccc2N1 8023551 YWXMKIRPXBNCFX-UHFFFAOYSA-N 316.857 5.182 0 40 DKAB CC(C)=C1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 118916376 YMYYMYRWMQZHAW-RXYLAEAVSA-N 316.529 5.726 0 40 DKAB biogenic Cc1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 175383 HYSCGQUAPWXJBG-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CCCC[C@@H]([C@H](O)c1ccccc1)N(CCCC)CCCC 1693424 CYCMCHCNNVCAHO-VQTJNVASSA-N 305.506 5.181 0 40 DKAB Cc1cccc(-n2cc(-c3ccccc3)c3c(Cl)ncnc32)c1 2455211 DHJVINVTFPNZBJ-UHFFFAOYSA-N 319.795 5.049 0 40 DKAB Cc1ccc(NC(=O)N2c3ccccc3[C@H](C)CC2(C)C)cc1 16293075 UAXFELHXKQICFJ-OAHLLOKOSA-N 308.425 5.319 0 40 DKAB Cc1cc2nc(-c3ccc(F)cc3)oc2c(Br)c1C 20156799 SEJNPSXREXSELO-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB O=C1[C@]2(CCC[C@]13C[C@@H]3c1ccccc1)C[C@H]2c1ccccc1 51330234 HERAKZWCCNYPAM-NPDDRXJXSA-N 302.417 5.087 0 40 DKAB Cc1ccc2ccccc2c1[C@H](O)c1ccc(Cl)cc1Cl 160967476 WEXGQFUTINOGRG-GOSISDBHSA-N 317.215 5.537 0 40 DKAB Cc1ccccc1NCc1ccccc1OCc1ccccc1F 409118918 VDZYEUAPXCNVJT-UHFFFAOYSA-N 321.395 5.325 0 40 DKAB O=C(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1Cl 60731 LIPYXAQCPZUGRO-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1 411669 VKZYGSYFAAPHHJ-UHFFFAOYSA-N 307.780 5.259 0 40 DKAB CSC1=NSC(c2ccccc2)=C(c2ccccc2)S1 1607820 YTVKNFUEPYKQRG-UHFFFAOYSA-N 315.488 5.626 0 40 DKAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)C1CCCC1 2344161 IOTLTHRLOFBHOY-IBGZPJMESA-N 307.437 5.216 0 40 DKAB Clc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 3416078 FJYJLRPJJRJWLK-UHFFFAOYSA-N 323.808 5.074 0 40 DKAB Cc1ccc2c(c1)S[C@@H](CC(=O)c1ccc(Cl)cc1)S2 5055040 CAZXUOBWPAMAER-INIZCTEOSA-N 320.866 5.445 0 40 DKAB Cc1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1 5548271 VPLBYOIILPHMIE-UHFFFAOYSA-N 315.416 5.033 0 40 DKAB Cc1ccc(C)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 6790582 UFIYBXSLWVYMLO-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB CCCCCNCc1ccc(OCc2ccccc2Cl)cc1 7261309 SWRRZBFJHAFUNA-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB COc1ccc(-c2nc(-c3nc4ccccc4s3)cs2)cc1 8941557 VKADBCGTHNMUCR-UHFFFAOYSA-N 324.430 5.095 0 40 DKAB 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 25543378 YBOIMNLIYVGNEV-MQWPULPWSA-N 318.501 5.351 0 40 DKAB Cc1cccc(NC(=O)CSc2cccc3ccccc23)c1C 32691978 GDAPGGLFFPXMNQ-UHFFFAOYSA-N 321.445 5.187 0 40 DKAB Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1 36621195 ZAEGAVURYYCPTC-KRWDZBQOSA-N 314.816 5.017 0 40 DKAB CC(C)C1=CC2=CC[C@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1 43781631 RSWGJHLUYNHPMX-JYBIWHBTSA-N 302.458 5.206 0 40 DKAB Brc1ccc(CNC2CCCCC2)c2ccccc12 85391729 NOWNLRYRSXKERN-UHFFFAOYSA-N 318.258 5.025 0 40 DKAB CCN(c1ccc(C)cc1)c1ccc(Br)cc1Cl 95915843 YXSBFNXYNDRLBK-UHFFFAOYSA-N 324.649 5.569 0 40 DKAB CCCCn1c(C)c(C=O)c2cc(O[C@H](C)CCC)ccc21 217771801 QQHJFUBCOGZUTF-CQSZACIVSA-N 301.430 5.130 0 40 DKAB CCC[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575360355 BZQVNQYLCYDPMO-MRVPVSSYSA-N 312.253 5.343 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2ccc(N(CC)CC)cc2)cc1 60750 PDIGPZTXGSGNTB-INIZCTEOSA-N 324.468 5.299 0 40 DKAB Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCCC3 489445 AXVANAFPFOQUFB-UHFFFAOYSA-N 324.420 5.414 0 40 DKAB biogenic CC1CCC(C(=O)[C@@H]2CCCC[C@@H]2CC2CCCCC2)CC1 1579189 ICYZFOKXGOIZSE-PEVDHWGLSA-N 304.518 6.159 0 40 DKAB CCCCCC(=O)Nc1nc(-c2cccc3ccccc23)cs1 5459991 VPDPFHGFCNWUSY-UHFFFAOYSA-N 324.449 5.482 0 40 DKAB O=C(/C=C/c1cccc2ccccc12)Oc1ccc2ccccc2c1 5740258 KOEHMMNYCVVVDL-FYWRMAATSA-N 324.379 5.612 0 40 DKAB c1ccc(COc2ccc(CNC3CCCCCCC3)cc2)cc1 7522171 UOSSVRYBIWADKF-UHFFFAOYSA-N 323.480 5.468 0 40 DKAB FC(F)(F)c1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1 26424325 LKICEOJHJREIHN-UHFFFAOYSA-N 320.339 5.221 0 40 DKAB O=C(c1c(Cl)cccc1Cl)c1cccc2ccccc12 83770612 GUWSROPSMCXRCV-UHFFFAOYSA-N 301.172 5.378 0 40 DKAB CSc1cccc(Nc2nc3ccc(Cl)cc3s2)c1 89065146 MCJOGJNVNZHSSH-UHFFFAOYSA-N 306.843 5.415 0 40 DKAB Fc1cc(Cl)cc(SCc2c(F)cccc2Cl)c1 95733385 XMVYMZJTBYDWTK-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB CCCC[C@H](CC)CC[C@@H](C)OC(=O)CCC1CCCCC1 4415972 OGZODWAOHSGYGP-MSOLQXFVSA-N 310.522 6.275 0 40 DKAB CC[C@@H](C)Nc1nc(-c2ccccc2)nc2c1oc1ccccc12 5142841 MVWJWMLIYBVGHA-CYBMUJFWSA-N 317.392 5.253 0 40 DKAB CCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl 5545692 BCECMUJENSPPOD-UHFFFAOYSA-N 316.807 5.220 0 40 DKAB c1ccc2c(c1)SCCCSCCSCCCS2 5839698 VJOLUSJKEFZSGU-UHFFFAOYSA-N 316.582 5.131 0 40 DKAB Clc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1 6496546 VWWMBYBEMLXPPH-KPKJPENVSA-N 321.832 6.273 0 40 DKAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1 20455184 CVPZSWFKDBBGHP-MRXNPFEDSA-N 319.857 5.158 0 40 DKAB O=C(Oc1ccc2oc3ccccc3c2c1)c1c(F)cccc1F 28879396 CGISUUIKGPGRII-UHFFFAOYSA-N 324.282 5.083 0 40 DKAB CSc1ncc(-c2ccc(C)cc2)n1-c1cccc(Cl)c1 44087284 ASNHISUIODRNFA-UHFFFAOYSA-N 314.841 5.223 0 40 DKAB O=C(Nc1cccc2ccccc12)c1cccc(C(F)(F)F)c1 354382 MSMJKDNPWQCXLI-UHFFFAOYSA-N 315.294 5.111 0 40 DKAB C[C@@H]1CC(c2ccccc2)C[C@@H](C)N1c1ccc2ccccc2c1 1685234 LOJDWQSSSQCCIU-QZTJIDSGSA-N 315.460 6.001 0 40 DKAB Clc1ccc(Sc2snnc2-c2ccccc2)cc1 3111138 OJHCSXTYSZBDPY-UHFFFAOYSA-N 304.827 5.010 0 40 DKAB Cc1ccc(Oc2nc(-c3ccccc3)nc3ccsc23)cc1 4050840 BLTGDXMNAWRERE-UHFFFAOYSA-N 318.401 5.459 0 40 DKAB Cc1cc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)oc2cc1C 14257921 IKHVGDZZYCPMHJ-UHFFFAOYSA-N 322.408 5.096 0 40 DKAB Clc1cccc(-c2nnc(-c3cccc(Cl)c3)s2)c1 39407497 YNUYAHFYWYFXSD-UHFFFAOYSA-N 307.205 5.179 0 40 DKAB C/C(=C/c1c(-c2ccccc2Cl)[nH]c2ccccc12)[N+](=O)[O-] 162713 GQUOHARUXXVZNW-KHPPLWFESA-N 312.756 5.126 0 40 DKAB O=C(Nc1ccccc1)O[C@@H]1CCCC[C@H]1c1cccs1 4717137 DKLDAZVHMVWBFR-HUUCEWRRSA-N 301.411 5.023 0 40 DKAB Cc1nc(NC2CCCC2)c2c(-c3ccccc3)csc2n1 6510344 VFRSFVUVMVWDCZ-UHFFFAOYSA-N 309.438 5.021 0 40 DKAB Cc1cc(Cl)ccc1NC(=S)Nc1ccc(Cl)cc1 16213839 AXJUEBXYJOGQBV-UHFFFAOYSA-N 311.237 5.111 0 40 DKAB C[C@@H](Cc1ccccc1)N(C)Cc1ccc(-c2ccccc2)o1 31792492 KIKLTPNJUJLALC-KRWDZBQOSA-N 305.421 5.010 0 40 DKAB C[C@H]1CC2=C[C@@]3(C)C[C@H](C)C[C@@]4(C3)Nc3ccccc3C(=C24)C1 103109032 IIDFHBKXXCSCAY-GKSAAZBNSA-N 305.465 5.801 0 40 DKAB c1ccc(C(=C2[C@H]3CC[C@H]2[C@H]2CSC[C@H]32)c2ccccc2)cc1 104117022 GHXMOPMYGNUAGI-VNTMZGSJSA-N 318.485 5.508 0 40 DKAB CCOC(=O)CCCCCCCCCCCc1ccccn1 3998967 IBVDOHOCXGUIHF-UHFFFAOYSA-N 305.462 5.088 0 40 DKAB biogenic C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 4023206 ZVAWIXZNDBDOPI-MQJSTHQHSA-N 317.477 5.069 0 40 DKAB biogenic Cc1cccc2c1N[C@]1(c3ccccc3)CCC[C@H]3CCCC[C@]231 4114294 NWONNNQBPGVKJU-YSZBQJHXSA-N 317.476 5.928 0 40 DKAB CCc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1 4886795 WUMLMAGWYHYYKR-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB Cc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1 5559213 UOXKZRJAUUWCNG-WEVVVXLNSA-N 321.401 5.018 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2ccc(-c3ccccc3)o2)c1 8180643 MVCQLZQWQAPDHP-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB CCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@@H](C)[C@H]1CC 13509955 MMRIUQBLKOGVAH-RRMPHLOHSA-N 322.452 5.011 0 40 DKAB O[C@@H](c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 38882047 ARBHZWPCQBMLCW-QHCPKHFHSA-N 310.396 5.589 0 40 DKAB Cc1cc(CN(Cc2cccc3ccccc23)C2CCCC2)no1 60789334 APLQOXWLNZFUGE-UHFFFAOYSA-N 320.436 5.081 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@H]32)C1 2049238414 QJHPWKSKVITBLP-UJPCIWJBSA-N 302.502 5.624 0 40 DKAB CC(=O)c1cc(Cl)ccc1Sc1ccc(C(C)C)cc1 346183 NULCEELOKIFALL-UHFFFAOYSA-N 304.842 5.817 0 40 DKAB CCCOc1ccc(CNc2cccc(Cl)c2)cc1OCC 33701629 KXZIJYHGAXWTOQ-UHFFFAOYSA-N 319.832 5.140 0 40 DKAB c1ccc(C2O[C@H](c3ccccc3)C[C@@H](c3ccccc3)O2)cc1 59370899 JISOWUQFKXKMNL-SFTDATJTSA-N 316.400 5.605 0 40 DKAB Cc1ccsc1C[C@H]1C(=O)N(c2ccccc2)c2ccccc21 101014417 FKCFIWZKBSOVOP-QGZVFWFLSA-N 319.429 5.061 0 40 DKAB Cc1ccc2c(c1)N[C@@H](c1ccco1)C1=C(O)CC(C)(C)CC1=N2 102932188 YAQFHAKUOHEWBP-IBGZPJMESA-N 322.408 5.459 0 40 DKAB CCCCC[C@H](O)/C=C/C=C/C/C=C\C/C=C/CCCC(=O)O 150373545 JSFATNQSLKRBCI-OEGFTWOSSA-N 320.473 5.188 0 40 DKAB in-vitro COc1cc(Cl)c2[nH]c(-c3ccc(C(C)(C)C)cc3)nc2c1 216912726 ZECAXYUCQQZACK-UHFFFAOYSA-N 314.816 5.189 0 40 DKAB CC[C@@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccccc1C 225755874 BXESZOHAYSTZHE-GOSISDBHSA-N 312.482 5.050 0 40 DKAB Fc1ccc([C@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1 134677 KRMRPXXGFMAIAX-LJQANCHMSA-N 323.392 5.777 0 40 DKAB Clc1ccc(SCSc2nc3ccccc3s2)cc1 1672047 FYBOGMGFAACCBF-UHFFFAOYSA-N 323.895 5.792 0 40 DKAB CCC(C)(C)[C@@H](OC(=O)Nc1cccc2ccccc12)C(C)C 2045521 NWYMRPIQCHMILS-SFHVURJKSA-N 313.441 5.849 0 40 DKAB Cc1ccc(C(C)C)c(OCCCCn2cnc3ccccc32)c1 7542311 SDMDKFSRZLSIMB-UHFFFAOYSA-N 322.452 5.327 0 40 DKAB Clc1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1 11612122 KTADEPVBYLFMBE-UHFFFAOYSA-N 304.780 5.322 0 40 DKAB O=C(CSc1ccccc1)N(c1ccccc1)c1ccccc1 19929526 MLUOYQPPCJQARQ-UHFFFAOYSA-N 319.429 5.144 0 40 DKAB CCCCc1ccc(NC(=S)Nc2cccc(F)c2C)cc1 71760519 NYFGTZLYUQMFFH-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB CCOCCCCCCCCCP(=O)(OCC)OCC 95080475 BBSXVAKXJRIZTA-UHFFFAOYSA-N 308.399 5.020 0 40 DKAB CCC(C)(C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357645 PXXYITQVOKWMAY-UHFFFAOYSA-N 300.373 5.024 0 40 DKAB Cc1cc(Nc2cccc(Cl)c2)c2cc(Cl)ccc2n1 143873 DXZIUYBOFJIGRQ-UHFFFAOYSA-N 303.192 5.594 0 40 DKAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1 6890331 LSNRBTRHLBYQOM-UHFFFAOYSA-N 321.807 5.188 0 40 DKAB C[C@H](NCc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2 8497368 DWDWKVIYZWCBAN-GOBPUOAWSA-N 303.877 5.035 0 40 DKAB Clc1cccc(-c2ccc(CNC3CCCCC3)o2)c1Cl 20158517 LQEMDCQRWLULAQ-UHFFFAOYSA-N 324.251 5.676 0 40 DKAB CC(C)c1ccc2oc(-c3cccc(Br)c3)nc2c1 73639081 CCIGLZUOYCDKNS-UHFFFAOYSA-N 316.198 5.381 0 40 DKAB Clc1cnc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 78406953 BBSQZPWJUOJXMF-UHFFFAOYSA-N 306.752 5.210 0 40 DKAB CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)O 95912644 NLVMTSRTOGOFQD-OBEVQLELSA-N 304.474 5.596 0 40 DKAB biogenic,in-vitro COc1cccc(-c2ccc(-c3ccc(OC)c(C)c3)s2)c1 95918287 JLZQUHZSYFHTOL-UHFFFAOYSA-N 310.418 5.408 0 40 DKAB O=C(O)/C=C1\c2ccccc2CC[C@@H]1c1ccc2ccccc2c1 104259379 FARBOUJLCMQQSN-DOAWATSRSA-N 314.384 5.038 0 40 DKAB CCN1c2ccccc2S[C@@]12C=Cc1cc(Cl)ccc1O2 226864153 PUILWCQGKMBHGD-KRWDZBQOSA-N 315.825 5.032 0 40 DKAB CCCCC/C=C/C/C=C\C/C=C/CCCCC(=O)OCC 256088355 MJLYTDAIYLGSRZ-CRRSEHCQSA-N 306.490 6.139 0 40 DKAB O=C(SCc1cccc2ccccc12)c1ccc(Cl)cc1 1668531 OTXRCGNMRLBGID-UHFFFAOYSA-N 312.821 5.567 0 40 DKAB in-vitro O=C(Sc1nc2ccccc2s1)c1cccc2ccccc12 6237988 IPTKMOLRANLMJL-UHFFFAOYSA-N 321.426 5.382 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1C 10433811 ZXSJKXDCXAPNTL-UHFFFAOYSA-N 309.453 5.172 0 40 DKAB c1csc(-c2nc(COc3cccc4ccccc34)co2)c1 14738425 GKZGRPOXLNYRFB-UHFFFAOYSA-N 307.374 5.135 0 40 DKAB CCCCCCOc1ccc(C=O)cc1OCCCCCC 19075609 FGIGDNKLOWBLKJ-UHFFFAOYSA-N 306.446 5.417 0 40 DKAB c1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21 100807984 BXHAFHPICZYVDS-RDRKRMAOSA-N 322.407 5.336 0 40 DKAB S=c1sc2c(s1)S[C@@H]1c3ccccc3C[C@H]1S2 32521 LSWOMCSQNWUWRK-RKDXNWHRSA-N 312.531 5.403 0 40 DKAB Cc1ccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)cc1 205730 XPRXCYQJZWAFGL-UHFFFAOYSA-N 317.498 5.007 0 40 DKAB Cn1c2ccccc2n2cc(-c3ccc(Cl)c(Cl)c3)cc12 408182 SLWFSVMPBDDGOD-UHFFFAOYSA-N 315.203 5.405 0 40 DKAB biogenic c1ccc(CN2Cc3c(n(-c4ccccc4)c4ccccc34)C2)cc1 1564986 QWQWXDRTKPXTSX-UHFFFAOYSA-N 324.427 5.146 0 40 DKAB CCCCCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4426816 RSUCUSUQVJUACK-UHFFFAOYSA-N 302.801 5.292 0 40 DKAB biogenic CCOC1(c2ccccc2)c2ccccc2Sc2ccccc21 5734689 WFTPCFZEONWCNE-UHFFFAOYSA-N 318.441 5.480 0 40 DKAB C[C@H](NC(=O)CCCc1cccs1)c1ccc2ccccc2c1 36037500 RBAQUYQXYMLSNQ-HNNXBMFYSA-N 323.461 5.101 0 40 DKAB Cc1ccc(NC(=O)Nc2c(C)cccc2Cl)cc1Cl 44845215 GXJPGPJQKURWAC-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB Cc1c(Cl)cccc1NC(=O)C1(c2ccccc2)CCCC1 96653893 BBBQYWMLEXDLTN-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB CCCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223224547 CQMQKUALVLLRQM-LRDDRELGSA-N 323.864 5.076 0 40 DKAB CCCc1ccc(-c2ccc(C(=O)C3CCCCC3)cc2)cc1 575359134 VFPKWVVPBUHZQD-UHFFFAOYSA-N 306.449 6.069 0 40 DKAB Cc1ccc2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2n1 181801 FSILCYSDABHYPR-UHFFFAOYSA-N 319.404 5.060 0 40 DKAB COc1ccc(OC)c2nc(-c3ccc4ccccc4c3)ccc12 1395324 SIQALAOLEGJQQR-UHFFFAOYSA-N 315.372 5.072 0 40 DKAB CCCCC[C@@H](C)NC(=O)c1oc2c(ccc3ccccc32)c1C 3409688 UCXBGNFFGVNBCZ-CQSZACIVSA-N 323.436 5.593 0 40 DKAB CCc1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1 10338938 YLLBUPHMFWCPHG-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CC1(C)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc21 16605537 UCAPEQBJBMYCNV-UHFFFAOYSA-N 321.423 6.208 0 40 DKAB Clc1ccc(CNc2ccc(Cl)cc2Cl)c(Cl)c1 20001782 HJWYDVJKSDHDSL-UHFFFAOYSA-N 321.034 5.912 0 40 DKAB CC(C)c1ccc(NC(=S)N(C)c2cccc(Cl)c2)cc1 72332238 IJDIXTXMNRPJCD-UHFFFAOYSA-N 318.873 5.297 0 40 DKAB CCc1cc(Br)c2oc(-c3cccc(C)c3)nc2c1 73639710 UHBGNHZWCHPDRH-UHFFFAOYSA-N 316.198 5.128 0 40 DKAB CC(C)c1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1 226246467 QMZQDGQYJWCHHR-UHFFFAOYSA-N 302.377 5.409 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(OC(C)C)cc1 569078 FNSVVOWHOIYOAE-HNNXBMFYSA-N 311.425 5.240 0 40 DKAB Cc1ccc(C)c(NC(=O)c2ccccc2-c2ccccc2)c1 1016232 VARFZUYWWXBGFF-UHFFFAOYSA-N 301.389 5.223 0 40 DKAB CCCCOc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 1799811 AXGPQNXKWZGGST-UHFFFAOYSA-N 324.376 5.073 0 40 DKAB Cc1cccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1C 3328563 GGYWMUKDUZZFPD-SFHVURJKSA-N 315.844 5.335 0 40 DKAB CN(C)c1ccc([C@@H]2O[C@H]3CCCC[C@H]3C3=CCCC[C@H]32)cc1 3999073 FMGWLRGHPXVIMS-WOZUAGRISA-N 311.469 5.109 0 40 DKAB CCOC1(OCC)CCC2(CC1)c1ccccc1-c1ccccc12 5105229 RRLWQWBBHMPKFX-UHFFFAOYSA-N 322.448 5.296 0 40 DKAB Cc1ccc(C)c(NC(=O)c2cccc3c(Cl)cccc23)c1 9141484 NUFBOFCWSYDGSW-UHFFFAOYSA-N 309.796 5.362 0 40 DKAB Cc1c(Cl)cccc1NC(=S)Nc1ccc(C(C)C)cc1 13789314 BSCJHQXUVSLAED-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB Cc1nc2cc(C(=O)Nc3ccc4ccccc4c3)ccc2s1 408977626 JGAHEEKIFFITQF-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC[C@H](C(=O)c1cc(OC)c(Cl)cc1Cl)c1ccccc1 575361532 PJQMHZUXEDJGKI-LBPRGKRZSA-N 323.219 5.379 0 40 DKAB CC12Oc3ccc4ccccc4c3C1c1c(ccc3ccccc13)O2 1617248 YOBIOKRHPCFJNE-UHFFFAOYSA-N 324.379 5.626 0 40 DKAB Clc1ccc(CSc2ncnc3ccccc23)cc1Cl 3260445 GTUFLAJZOZSQLB-UHFFFAOYSA-N 321.232 5.229 0 40 DKAB Clc1ccc(Oc2ccc(-c3cc[nH]n3)c(Cl)c2)cc1 4002434 CWQXSUCLFGTQRC-UHFFFAOYSA-N 305.164 5.176 0 40 DKAB O=C(Nc1cccc2ccccc12)c1ccccc1C(F)(F)F 5560360 SRMJCZMUQBISDC-UHFFFAOYSA-N 315.294 5.111 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl 37377510 NYKAKYOHBZSERX-UHFFFAOYSA-N 320.002 5.531 0 40 DKAB CC(C)(C)Oc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 95916080 MSQBVAFWDWXLRO-UHFFFAOYSA-N 323.219 5.402 0 40 DKAB Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 383568 WUZCLYATAHMTDB-UHFFFAOYSA-N 303.361 5.040 0 40 DKAB Cc1ccc2c(-c3oc4ccccc4c3C)cc(=O)oc2c1C 491326 YXSGPNIXQMMZMW-UHFFFAOYSA-N 304.345 5.131 0 40 DKAB biogenic Cc1nc2ccc(Nc3nc4cc(Cl)ccc4o3)cc2s1 2645061 ZHJSWZUEKIABDH-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB CC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccc(C)cc1 7559127 XGMMHZAYZMEIJX-KRWDZBQOSA-N 312.482 5.050 0 40 DKAB CCc1cccc(NC(=S)Nc2ccccc2C(F)(F)F)c1 17066400 OAQFNKICLUHMAX-UHFFFAOYSA-N 324.371 5.077 0 40 DKAB Clc1ccc(NCc2c(Cl)cccc2Cl)c(Cl)c1 21502620 CZMOEJWIOFANDH-UHFFFAOYSA-N 321.034 5.912 0 40 DKAB C[C@H](c1cccs1)N(C)Cn1c(=S)sc2ccccc21 24602623 LUFJYBMSSNOLNZ-LLVKDONJSA-N 320.508 5.144 0 40 DKAB O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccc(Cl)cc1 44781683 AHMUWJLYQSWGAY-UHFFFAOYSA-N 320.779 5.227 0 40 DKAB C[Si](C)(C)C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C 195763172 WFGTTYMWWMWERB-UHFFFAOYSA-N 304.775 5.697 0 40 DKAB Cc1ccc(CCC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C 224824301 JOABVVSKHVWNKJ-NRFANRHFSA-N 323.480 5.140 0 40 DKAB CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1 253617533 TXYFUEPNZQAHME-VBANPHMBSA-N 318.501 5.351 0 40 DKAB C[C@@H](CC(=O)c1cc(C(F)(F)F)ccc1Cl)CC(C)(C)C 382637516 HICGPNNEITUUCH-JTQLQIEISA-N 320.782 6.004 0 40 DKAB O=C(O)/C=C/c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1 4294428 QLJXLWLWEVTNCW-DUXPYHPUSA-N 317.555 5.005 0 40 DKAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccc1 12020415 LDDXRNJXGXWUQJ-UHFFFAOYSA-N 321.807 5.187 0 40 DKAB O=C(Nc1cccc(C(F)(F)F)c1)OC1CCCCCCC1 16399385 RMIDXSIDOJAFQT-UHFFFAOYSA-N 315.335 5.367 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)N[C@H](C)c1ccc(F)cc1 40098060 JMSQBYOQGWABGO-CQSZACIVSA-N 314.404 5.140 0 40 DKAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1Cl 41306154 UKSGKOUTGVSFOD-UHFFFAOYSA-N 320.175 5.300 0 40 DKAB O=Cc1ccc2nc(-c3cc(Cl)ccc3Cl)sc2c1 73635375 ZEJQAQNQDWZYIM-UHFFFAOYSA-N 308.189 5.083 0 40 DKAB Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1C1CCCCC1 575004 DSMRRNZTZINRMG-CPNJWEJPSA-N 320.436 5.103 0 40 DKAB CC(=O)N1c2ccc(C)cc2Sc2c1ccc1ccccc21 1671862 QTJGRYLNVZGRRY-UHFFFAOYSA-N 305.402 5.297 0 40 DKAB CCCCc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 4666505 LLAIOMGMKJUPJT-UHFFFAOYSA-N 317.432 5.364 0 40 DKAB CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2Cl)cc1 28539891 QHNXXMVUKSHXFL-GFCCVEGCSA-N 311.816 5.540 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(Br)cc1Cl 575362172 KYMDQAZDORISCG-JTQLQIEISA-N 317.654 5.502 0 40 DKAB CC1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 392417 AHNATWHVCQOASM-UHFFFAOYSA-N 323.436 5.030 0 40 DKAB c1ccc(-c2nc(-c3ccccc3)n(CC3CCCCC3)n2)cc1 411226 KLOZJBIRYPODTK-UHFFFAOYSA-N 317.436 5.192 0 40 DKAB CC(C)c1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1 569677 UZNPATAFQMAMCF-UHFFFAOYSA-N 322.452 5.053 0 40 DKAB CCn1cc(-c2ccc3ccccc3n2)c(=S)c2ccccc21 3097980 GBVHICDCRXZHIQ-UHFFFAOYSA-N 316.429 5.606 0 40 DKAB CC(C)C1=CC[C@@H]2C(=C1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C 4027027 RWWVEQKPFPXLGL-HNBVOPMISA-N 302.458 5.206 0 40 DKAB biogenic Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)oc2ccccc12 6213796 ZIXRJSYZRGMABP-UHFFFAOYSA-N 307.393 5.291 0 40 DKAB Fc1ccc(C(Cl)(c2ccccc2)c2ccc(F)cc2)cc1 66348037 FYPNFOAHWMDUQH-UHFFFAOYSA-N 314.762 5.496 0 40 DKAB FC(F)(F)Oc1cccc(-c2cccc(Br)c2)c1 95739478 OKELHYYEZJZRCN-UHFFFAOYSA-N 317.104 5.015 0 40 DKAB CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)c(F)c3)cc2)CC1 100003332 VULXHDGYVHCLLN-IYBDPMFKSA-N 314.419 6.706 0 40 DKAB CC[C@@]1(C)CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 103937855 JKIXPDPPCUAGQZ-CARQVRACSA-N 304.474 5.105 0 40 DKAB CCCOc1ccc(CNc2ccc(C)c(C)c2)cc1Cl 106964980 MHIQSRVREPOPAL-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB CCCCc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2196099 GRTPGUBCZJEIKD-UHFFFAOYSA-N 310.393 5.069 0 40 DKAB CC(C)(C)c1ccc(C[C@@H]2CCCN(Cc3ccccc3)C2)cc1 4105065 YNKWUVLSHVENDA-NRFANRHFSA-N 321.508 5.439 0 40 DKAB Cc1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl 7751216 MZBCRNGREYIEEN-UHFFFAOYSA-N 319.788 5.255 0 40 DKAB Cc1cc(-c2nc3cc(-n4cccc4)cc(C)c3o2)ccc1Cl 226248093 GCRSBVSHJICIFK-UHFFFAOYSA-N 322.795 5.556 0 40 DKAB CC[C@H](C)c1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1 1003003 MYTNPKRBICYZTC-AWEZNQCLSA-N 319.404 5.202 0 40 DKAB Clc1ccccc1/C=C/C=C1c2ccccc2-c2ccccc21 1687566 VPBIMQYLYAKIAR-VQHVLOKHSA-N 314.815 6.466 0 40 DKAB c1cc(C2CCCCC2)ccc1-c1ccc(C2CCCCC2)cc1 1728123 OLUVNSGCKHZQJQ-UHFFFAOYSA-N 318.504 7.449 0 40 DKAB c1ccc(-c2nc(C34CC5C[C@@H](CC[C@H](C5)C3)C4)cs2)cc1 2027181 ZUOQJSAAALVSBB-SSWGIJEZSA-N 309.478 5.668 0 40 DKAB CC(C)c1ccc(CNC(=O)Nc2cccc3ccccc23)cc1 30836415 BMBHYHGEKBWPAK-UHFFFAOYSA-N 318.420 5.285 0 40 DKAB CC(C)c1cc(OCc2ccccc2)ccc1Br 117168259 WGFWXWLRSHVXAE-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB O[C@@H]1C[C@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1383524 WPFASJBYUNVMGP-RTBURBONSA-N 302.373 5.048 0 40 DKAB Clc1ccc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2c1 1387058 ZKBRHVDGZYDUNH-UHFFFAOYSA-N 324.598 5.334 0 40 DKAB CC(=O)c1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1 16321960 LSRWKYYPPBDFRR-UHFFFAOYSA-N 314.384 5.426 0 40 DKAB COc1cccc(/C=C/c2ccccc2OCc2ccccc2)c1 34424553 YMHAQZODPXEMNF-CCEZHUSRSA-N 316.400 5.445 0 40 DKAB Cc1cc(N)cc2nc(-c3ccc(-c4ccccc4)cc3)oc12 70461452 JYBXVUUKDRMHIE-UHFFFAOYSA-N 300.361 5.052 0 40 DKAB Cc1[nH]c(-c2nc(-c3ccccc3)cs2)nc1-c1ccccc1 95468287 CIYNUBCPEFMOKM-UHFFFAOYSA-N 317.417 5.176 0 40 DKAB O=C(CCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 2517306 XXIUWYJSHKEBNS-UHFFFAOYSA-N 313.611 5.462 0 40 DKAB c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21 13110686 DDYKVZJUUPVTTG-UHFFFAOYSA-N 303.409 5.136 0 40 DKAB CC[n+]1c(/C=C(/C)SC)sc2ccc3ccccc3c21 13477878 GQKPHEWFBYTRIN-QXMHVHEDSA-N 300.472 5.086 0 40 DKAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@@H](c2ccccc2C)C1 14607108 YKIAZFNCNYSXIB-LJQANCHMSA-N 315.420 5.252 0 40 DKAB Cc1ccc(-c2cc(Nc3ccccc3Cl)nc(C)n2)cc1 15859124 UPDKPHSBKYQRCW-UHFFFAOYSA-N 309.800 5.157 0 40 DKAB C/C(=C(\C)c1cccc2ccccc12)c1cccc2ccccc12 68571788 YWRZBSUAJUVXNP-ZCXUNETKSA-N 308.424 6.944 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccccc2Cl)c1 228967512 LYCPENJCZYAZAT-UHFFFAOYSA-N 318.804 5.117 0 40 DKAB CCCn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21 91792 SXVCIVZYXNRAQE-UHFFFAOYSA-N 322.452 5.323 0 40 DKAB CC[C@@]1(C)C[C@@](CCNCc2ccco2)(CCC(C)C)CCO1 2111525 VHLPQWRVCDNNDT-VQTJNVASSA-N 321.505 5.161 0 40 DKAB biogenic O=C(CCc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 2517246 WTKXROSLBZXRMP-UHFFFAOYSA-N 312.718 5.174 0 40 DKAB Clc1cc2c(cc1Cl)Oc1c(ccc(Cl)c1Cl)O2 2570850 YDZCLBKUTXYYKS-UHFFFAOYSA-N 321.974 6.198 0 40 DKAB CC(C)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 16575966 RHDUYLNVYOGOGK-UHFFFAOYSA-N 306.192 5.925 0 40 DKAB CCCC[C@@H](CC)CNC(=O)CCc1cccc2ccccc12 224939350 RYDSBLHKFBWXQZ-QGZVFWFLSA-N 311.469 5.105 0 40 DKAB Cc1ccc(-c2nc3ccc(NCc4cccs4)cc3o2)cc1 32661 CEQNVXYJUOXJLB-UHFFFAOYSA-N 320.417 5.477 0 40 DKAB CCCCCCc1ccc(-c2ccc(Br)cc2)nc1 2066338 XAXDXPBARMKVEL-UHFFFAOYSA-N 318.258 5.634 0 40 DKAB CC(C)c1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1 6650680 MNAABLQWHCFKCZ-UHFFFAOYSA-N 321.342 5.010 0 40 DKAB O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1-c1ccccc1 6788438 JYVAJZVXIJFHHV-NTCAYCPXSA-N 317.363 5.145 0 40 DKAB Cc1ccccc1NCc1ccc(OCc2ccccc2)cc1 26479442 RCTURGHGIQRBBS-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB CCCCCNc1cc(C(C)C)nc2c(-c3ccccc3)cnn12 27585298 WYHVCHGJJQFFSW-UHFFFAOYSA-N 322.456 5.122 0 40 DKAB C[C@@H](CC(=O)c1cc(Br)cs1)CC(C)(C)C 382711252 HGRHNBIDMYAZJS-VIFPVBQESA-N 303.265 5.156 0 40 DKAB CCC[C@H](C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358016 BQPMSVDPSQGYAL-ZDUSSCGKSA-N 318.363 5.163 0 40 DKAB C[C@H](CC(=O)c1c(F)c(F)c(F)c(F)c1F)CC(C)(C)C 575358496 BKOYADOOMOGCSM-SSDOTTSWSA-N 308.290 5.027 0 40 DKAB Cc1c(C=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 37790 DOTYQLXITVZIGW-UHFFFAOYSA-N 318.203 5.117 0 40 DKAB Oc1ccc(-c2c/c(=N\c3ccccc3)c3ccccc3o2)cc1 230326 MDYMCOOAGSOWNT-ZBJSNUHESA-N 313.356 5.038 0 40 DKAB biogenic Cc1ccc2c(-c3oc4ccc(Cl)cc4c3C)cc(=O)oc2c1 490832 PSIQBBXCMAZYSE-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic c1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 1474002 PIOPJJVCIAANDM-UHFFFAOYSA-N 321.383 5.217 0 40 DKAB Cc1cccc(C)c1NC(=O)/C=C/c1c(Cl)cccc1Cl 1939767 BKTMZFCADVTSSC-MDZDMXLPSA-N 320.219 5.262 0 40 DKAB CC1=CC(C)(C)Nc2ccc(OCc3ccc(Cl)cc3)cc21 4663344 BNPGGTSEKIINTF-UHFFFAOYSA-N 313.828 5.526 0 40 DKAB CC[C@@H](C)C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C 4794198 HEEKRNSCYDQQRX-JTDSTZFVSA-N 322.452 5.011 0 40 DKAB Cc1ccc(F)cc1NC(=S)Nc1ccc(C(C)C)cc1 5898482 JAEWBKNUORQXKH-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB COc1cccc2cc(/C=C/c3nc4ccccc4s3)oc12 6840246 SVHQWJATUUVXNA-MDZDMXLPSA-N 307.374 5.222 0 40 DKAB Cc1coc2cc3oc(=S)c(Cc4ccccc4)c(C)c3cc12 13690595 BTTQTZHEMOSWKT-UHFFFAOYSA-N 320.413 6.116 0 40 DKAB C[C@@H](c1cccs1)N(C)C(=O)c1ccc(-c2ccccc2)cc1 16273196 ZPBZAOMRHRIJJG-HNNXBMFYSA-N 321.445 5.248 0 40 DKAB Clc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1Cl 16383871 GKLFDOICAPDLMY-UHFFFAOYSA-N 310.268 5.052 0 40 DKAB O=C(Nc1cccc2ccccc12)c1cc2cc(Cl)ccc2o1 39897560 OWTCBXGUTSQLOH-UHFFFAOYSA-N 321.763 5.492 0 40 DKAB CN(Cc1cccc2ccccc12)C(=O)c1sccc1C1CC1 83864196 DYRQTHJHDWGFBP-UHFFFAOYSA-N 321.445 5.051 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)Nc1cccc3ccccc13)C2 221960644 YLWYNXPSKWYZEM-XERREHJYSA-N 323.436 5.603 0 40 DKAB CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)c(C)c1 225633610 IIKQBFASELPXFY-NRFANRHFSA-N 321.464 5.063 0 40 DKAB c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1C[C]2CCC1CC2 1560411690 UFCIWNSLRWQRBN-KRWDZBQOSA-N 320.481 6.074 0 40 DKAB Oc1ccc2ccccc2c1Sc1ccc2ccccc2c1 1651934 KHVFDMVQUMLJPQ-UHFFFAOYSA-N 302.398 5.850 0 40 DKAB c1ccc(CCC(CCc2ccccc2)c2ccccc2)cc1 1685176 YYLMGEBQHHVBAN-UHFFFAOYSA-N 300.445 6.036 0 40 DKAB Cc1cccc(Cl)c1NC(=O)C1(c2ccccc2)CCCC1 2512659 CZWFMRQHPSOMNI-UHFFFAOYSA-N 313.828 5.099 0 40 DKAB CCCCCC(=O)Nc1nc2ccc(CCCC)cc2s1 6397078 DXACSWLMXQSJSN-UHFFFAOYSA-N 304.459 5.158 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CN[C@@H](C)c1ccccc1 8253439 DQSOJRJINQYMQI-LBPRGKRZSA-N 324.251 5.243 0 40 DKAB Clc1ccc([C@@H]2SCc3nc4ccccc4n32)c(Cl)c1 12942546 HXSGDSWWWGAFBV-HNNXBMFYSA-N 321.232 5.137 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3cccc(C)c3)CC(O)=C12 18222263 MZUMCNSSCTWWKJ-MRXNPFEDSA-N 316.404 5.563 0 40 DKAB CC(C)c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 73639131 GVNQDORQFVANCM-UHFFFAOYSA-N 321.807 6.425 0 40 DKAB CCCCCc1ccc(C(=O)c2cc3cc(C=O)ccc3o2)cc1 2243853 GJTUOBWRJOLPGS-UHFFFAOYSA-N 320.388 5.209 0 40 DKAB Cc1ccc([C@]2(c3ccccc3)CC(=O)CC(C)(C)S2)cc1 2306607 HPGSFYGDJMTWDF-HXUWFJFHSA-N 310.462 5.113 0 40 DKAB CCCCCC[C@](C)(O)c1cccc(OCc2ccccc2)c1 2518277 GJOZFCGJRJJJSJ-NRFANRHFSA-N 312.453 5.444 0 40 DKAB COc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 5729804 QHDGUWSPSFTZHV-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB Cc1cc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc2[nH]1 32818533 NHCYFXBYRVYEIT-UHFFFAOYSA-N 319.191 5.035 0 40 DKAB Cc1ccc2nc(-c3cc(Br)ccc3Cl)oc2c1 73639919 AUQWBYKFUMSUIA-UHFFFAOYSA-N 322.589 5.219 0 40 DKAB O=C(c1ccc(-c2ccccc2)cc1)c1cccc(F)c1Cl 95916036 GYTHKRDOQNVAJX-UHFFFAOYSA-N 310.755 5.377 0 40 DKAB COc1cc(Cl)c2[nH]c(-c3cccc4ccccc34)nc2c1 216912528 BNOGLDBITGDQIT-UHFFFAOYSA-N 308.768 5.045 0 40 DKAB C[C@H]1CC[C@H]2[C@H](O1)c1cc(-c3ccccc3)ccc1OC2(C)C 257327255 XARMIMPJFJZYIC-ADLFWFRXSA-N 308.421 5.381 0 40 DKAB CC[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257346075 QFAZPEDTIVADJB-CRIJSPGESA-N 304.518 5.416 0 40 DKAB CC(C)=C1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1889130302 YMYYMYRWMQZHAW-SZRMMQHJSA-N 316.529 5.726 0 40 DKAB CCc1ccc(O[P@@](C)(=O)Nc2cccc(Cl)c2C)cc1 1256375 VKJLBMJVGBBBON-OAQYLSRUSA-N 323.760 5.525 0 40 DKAB Cn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl 3047442 VKIHESOYFXFLGP-UHFFFAOYSA-N 314.841 5.033 0 40 DKAB CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@H]2C[C@@]3(CC[C@@]21C)CS3 4025117 DIUZTQQXMLPAQB-JUYJLUJKSA-N 316.554 6.215 0 40 DKAB biogenic Cc1cccc(-c2nnc([C@@H](C)Nc3ccc(C(C)C)cc3)o2)c1 12533912 MUBFBJWZKQEQLK-OAHLLOKOSA-N 321.424 5.342 0 40 DKAB Nc1cccc(Cl)c1Oc1ccc(Cl)c2ccccc12 14629303 UOIXNPLMSZUSCK-UHFFFAOYSA-N 304.176 5.521 0 40 DKAB CCCCC/C(=C\c1ccccc1)C1OCC(CC)(CC)CO1 17303491 NMKGULKWAMFIGO-XDJHFCHBSA-N 316.485 5.830 0 40 DKAB C1=CC[C@H](c2nc(-c3cccs3)c(-c3cccs3)[nH]2)CC1 18194339 JEBJFETWOUNUDK-LBPRGKRZSA-N 312.463 5.690 0 40 DKAB Cc1ccc(-c2ccsc2C(=O)N[C@@H](C)c2ccccc2)cc1 23330754 BSSXRVOXPGQTKO-HNNXBMFYSA-N 321.445 5.215 0 40 DKAB C[C@@H](Oc1ccccc1Cl)c1nc2cc(Cl)ccc2[nH]1 33327206 DJLWLWQNDXANOI-SECBINFHSA-N 307.180 5.010 0 40 DKAB O=C1[C@]2(CCC[C@]13C[C@@H]3c1ccccc1)C[C@@H]2c1ccccc1 51330236 HERAKZWCCNYPAM-UGESXGAOSA-N 302.417 5.087 0 40 DKAB CCc1ccccc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 59294057 LMHRMAXWZYELEH-FYWRMAATSA-N 317.388 5.161 0 40 DKAB CC[C@H](C)Nc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72213552 JFGUDXOVPXAJJQ-FXAWDEMLSA-N 323.484 5.019 0 40 DKAB Clc1ccc2[nH]c(-c3cccc4c(Cl)cccc34)nc2c1 73639194 REHMDBSYOBJLST-UHFFFAOYSA-N 313.187 5.690 0 40 DKAB Fc1ccc(Nc2nc3ccccc3s2)cc1C(F)(F)F 110423804 OHZYZIXUEJGCFE-UHFFFAOYSA-N 312.291 5.198 0 40 DKAB COc1ccc2nc(Nc3ccc(C(C)(C)C)cc3)sc2c1 199720606 FJNHQSNAQOFKJR-UHFFFAOYSA-N 312.438 5.346 0 40 DKAB Cc1ccc(NC(=O)CCc2cccc3ccccc23)cc1C 222657512 HSBPQYDYHPWHME-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB Cc1ccc(SCCC(=O)Nc2ccc(C)c(Cl)c2)cc1 409177476 FQPRWDILLWWMDW-UHFFFAOYSA-N 319.857 5.078 0 40 DKAB Cc1cc(Cl)ccc1NC(=O)c1c(Cl)cccc1Cl 346808 RXACCGZYTBITPA-UHFFFAOYSA-N 314.599 5.208 0 40 DKAB CCCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12 2119196 GIWRMTQPGOCLNR-UHFFFAOYSA-N 318.372 5.549 0 40 DKAB biogenic CCC(C)(C)C1CCC2(CC1)NCCc1c2[nH]c2ccccc12 3300108 TVFUAUXNPUYSBN-UHFFFAOYSA-N 310.485 5.135 0 40 DKAB CC(C)CC[C@H](C)NC(=O)c1ccccc1Oc1ccccc1 3476493 UDLAXZKJOUJTRQ-INIZCTEOSA-N 311.425 5.033 0 40 DKAB Brc1ccc(C(c2ccccc2)c2ccccc2)o1 3850568 UNVJMIRSXATPFA-UHFFFAOYSA-N 313.194 5.222 0 40 DKAB biogenic Cc1ccc(C)c(/C=C/c2nc(-c3ccc(F)cc3)cs2)c1 6047543 HTDWLASKDNGFPD-JXMROGBWSA-N 309.409 5.736 0 40 DKAB Cc1cc(C)c(-c2nc(NC3CCCC3)sc2C)cc1C 6076883 CQCXJBPELWIMTP-UHFFFAOYSA-N 300.471 5.398 0 40 DKAB CC[C@H](C)c1ccc(NC(=S)Nc2cccc(C)c2C)cc1 6319491 LDSWVCRXWFDWEW-ZDUSSCGKSA-N 312.482 5.626 0 40 DKAB CCc1ccccc1NC(=S)Nc1ccc(C)c(Cl)c1 13789111 ULBMFXRPFFBCJS-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccn1)c1ccccc1 19879346 BTOXJXMUJGCFPB-NRFANRHFSA-N 313.404 5.073 0 40 DKAB CCCCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1OC 41005001 SBAXAUIFGCMSRD-UHFFFAOYSA-N 324.424 5.198 0 40 DKAB Clc1cccc(-c2nc3c(ccc4ccccc43)o2)c1Cl 216761852 WSFFRVQDYZVTKA-UHFFFAOYSA-N 314.171 5.955 0 40 DKAB CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257345631 DIRFKRKDYVZWDV-BXCFIBNVSA-N 302.502 5.624 0 40 DKAB O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1CCCC1 575360935 OXMKBPDJEPQHEL-UHFFFAOYSA-N 310.237 5.097 0 40 DKAB O[C@H]1C[C@@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1383527 WPFASJBYUNVMGP-OALUTQOASA-N 302.373 5.048 0 40 DKAB c1ccc(-c2nnc(SCc3cc4ccccc4s3)o2)cc1 95468089 WRWLFLZNLSEHFJ-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@H](c3cccs3)CC(O)=C12 95483495 QBHVGPKQWXFQQC-LBPRGKRZSA-N 308.406 5.316 0 40 DKAB CC[C@H](C(=O)c1c(OC)ccc2ccccc12)c1ccccc1 575358595 VCVDSWBJGQKTQM-KRWDZBQOSA-N 304.389 5.225 0 40 DKAB Cc1ccc(SCCC(=O)Nc2cc(Cl)ccc2C)cc1 4682207 RHGALGBVLONEGM-UHFFFAOYSA-N 319.857 5.078 0 40 DKAB CCCCC/C(=C/c1ccccc1)[C@H]1O[C@H](C)CC(C)(C)O1 4802048 AVYXZYICPIYCHB-USSWQLSGSA-N 302.458 5.580 0 40 DKAB c1ccc(-c2cc(-c3cc4ccccc4o3)nc3ccccc23)cc1 12970696 NBYXIBMNVHIHJI-UHFFFAOYSA-N 321.379 6.315 0 40 DKAB Cc1cccc(N(c2ccccc2)c2ccc(C(=O)O)s2)c1 16349438 YGFXPDAJCLCIFR-UHFFFAOYSA-N 309.390 5.225 0 40 DKAB Fc1ccc2c(c1)[C@H](Nc1nc3ccccc3s1)CCS2 21673949 WWHQLGRREAIKMV-GFCCVEGCSA-N 316.426 5.084 0 40 DKAB CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC 64220085 JFYUNKIMLSDRIQ-YSTUJMKBSA-N 306.490 6.139 0 40 DKAB CCC[C@@H](C)C(=O)c1ccc(Br)cc1C(F)(F)F 233272324 JZQLFGUPYLHFNH-MRVPVSSYSA-N 323.152 5.087 0 40 DKAB CC[C@H](C(=O)c1ccc2cc(OC)ccc2c1)c1ccccc1 320466058 LAKVZVLVWLRQEB-FQEVSTJZSA-N 304.389 5.225 0 40 DKAB CCc1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1 6398643 WSTNTJXZFXMECZ-BUHFOSPRSA-N 321.489 6.309 0 40 DKAB Cc1ccc(F)cc1NC(=S)Nc1cccc(C(C)C)c1 71326251 ATKXDZHSHWDTDP-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)O 80571018 YZXBAPSDXZZRGB-AVHBIOJASA-N 304.474 6.217 0 40 DKAB in-man CC(C)CC[C@H](C)Nc1ccc(N[C@H](C)CCC(C)C)cc1 95866620 ZJNLYGOUHDJHMG-HDICACEKSA-N 304.522 6.160 0 40 DKAB O=C1S/C(=C\Nc2cc(Cl)ccc2Cl)c2ccccc21 100394977 AGODHHVMQHNNOI-ZSOIEALJSA-N 322.216 5.291 0 40 DKAB CC(C)(C)c1cccc(OCOc2cccc(C(C)(C)C)c2)c1 2362803746 GEURAKNLVLBEIP-UHFFFAOYSA-N 312.453 5.697 0 40 DKAB Cc1c(-c2ccccc2Cl)c(=O)oc2ccc(Cl)cc12 57936 JIJSXEFUBGANSB-UHFFFAOYSA-N 305.160 5.075 0 40 DKAB biogenic Cc1ccc(C)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1 2632371 VLHRQWCPZMCMFF-UHFFFAOYSA-N 317.388 5.348 0 40 DKAB Fc1ccccc1Cn1c(C2CCCCC2)nc2ccccc21 5234780 WUFFOQAPHYFALS-UHFFFAOYSA-N 308.400 5.271 0 40 DKAB COc1cccc(NCC(C)(C)C=C=C(C)CCC=C(C)C)c1 5260711 KYCGBFCJCTZIDH-UHFFFAOYSA-N 313.485 5.981 0 40 DKAB biogenic C[C@H]1CCCCN1Cc1ccc2oc(-c3ccccc3F)nc2c1 216790099 FNQCDABRGGADAD-AWEZNQCLSA-N 324.399 5.008 0 40 DKAB CCCCCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 222918025 MXHKWBIYKQNZID-UHFFFAOYSA-N 314.472 7.143 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c(C)c1 225321286 GJHBTXCDIZFIMW-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1 1224584 VSMLMCXMCFNYQG-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB CN(C)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 1664117 HKGTVXFZIVFFNE-JOCHJYFZSA-N 301.433 5.121 0 40 DKAB Cc1cc(C)cc(CCC(=O)c2ccc(Cl)cc2Cl)c1 2517719 HJEMZXKTLAQLQE-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB Clc1ccccc1CSc1snnc1-c1ccccc1 3111156 SFRSVPDRVFQAAN-UHFFFAOYSA-N 318.854 5.151 0 40 DKAB c1ccc(-c2cc3c(NC4CCCCCC4)ncnc3s2)cc1 3379263 KSXQRIXNQNKSMG-UHFFFAOYSA-N 323.465 5.493 0 40 DKAB CC(C)(C)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 5577643 XQPIVEPRQCEXFN-UHFFFAOYSA-N 321.342 5.255 0 40 DKAB CC(C)=CCC/C(C)=C/COC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 5601453 QGSQJRGJFYLTDB-BVVDNCSCSA-N 304.474 5.461 0 40 DKAB Cc1cc(Cl)cc(C)c1NC(=O)Nc1cccc2ccccc12 6922088 RRYSPWZXKBHPBZ-UHFFFAOYSA-N 324.811 5.754 0 40 DKAB Cc1cc(SCc2cc(-c3ccco3)on2)nc2ccccc12 8710704 RUHPHKBLZXQWOF-UHFFFAOYSA-N 322.389 5.084 0 40 DKAB Clc1c(-c2nc(-c3ccccc3)no2)sc2ccccc12 26329945 IESUPUUXVTYUFW-UHFFFAOYSA-N 312.781 5.272 0 40 DKAB CCCCC[C@H](O)CCCCCCCCCCCC(=O)O 33820330 MRWKWISFCDSNQN-KRWDZBQOSA-N 300.483 5.303 0 40 DKAB biogenic CC(C)c1ccc(OCc2ccc(Br)cc2)cc1 70236383 ODUNHGSMWYDHFH-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB Clc1cccc(SCc2cccc(Br)c2)c1 71109873 OATLKALDHITNER-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB CC(C)c1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1 3107719 IFGOXIPIBSVKLZ-UHFFFAOYSA-N 322.433 5.186 0 40 DKAB CC(C)=CCC[C@@]1(C)Oc2ccccc2[C@@H]2OCC(C)(C)C[C@H]21 4027040 UHJVDICCROGYMW-SLYNCCJLSA-N 314.469 5.688 0 40 DKAB biogenic CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1 20492392 LTXGLDCIGSDFIS-MRXNPFEDSA-N 319.857 5.158 0 40 DKAB Cc1cccc2nc(Nc3nc4ccc(Cl)cc4s3)oc12 57352944 MMCPNOFLIPMAOS-UHFFFAOYSA-N 315.785 5.143 0 40 DKAB CC(C)=C1OC(=O)C(C)(C)[C@H]2c3ccccc3-c3ccccc3N12 71789343 WRMRLYCTFXTCIQ-GOSISDBHSA-N 319.404 5.049 0 40 DKAB CC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@]2(C)C1 118932366 UGNFTPHVUPDDBO-SPKZCENISA-N 302.502 5.336 0 40 DKAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1 223089435 PAUCOGZSNKDGKR-ZDUSSCGKSA-N 315.844 5.129 0 40 DKAB O=C(Nc1cccc2ccccc12)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 254652781 DMUHQWIVGSQKNV-BPQIPLTHSA-N 323.436 5.747 0 40 DKAB C[C@@H]1[C@H](C)[C@@H]([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](C)[C@@H](C)[C@H]2C)[C@H](C)[C@@H]1C 299888669 SRXWULQRZFUOJF-XSSRGEAFSA-N 308.626 6.551 0 40 DKAB Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1 119390 UMWJNQQMJJGINS-UHFFFAOYSA-N 311.388 5.349 0 40 DKAB c1ccc(C2=Nc3ccccc3S[C@H](c3cccs3)C2)cc1 481228 ZTEYFKCVKUXXFR-IBGZPJMESA-N 321.470 6.106 0 40 DKAB Fc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 1465760 NSMLPKMOJGYBDS-UHFFFAOYSA-N 315.351 5.180 0 40 DKAB C1=C(c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)CC1 1730344 GQRZFPGQKQZXCF-ZEQRLZLVSA-N 310.440 6.431 0 40 DKAB CC1(C)COP([C@H](Nc2ccccc2)c2ccccc2)OC1 4045871 NENDRJHZEJAYEQ-KRWDZBQOSA-N 315.353 5.182 0 40 DKAB CCc1ccccc1NC(=O)c1sccc1-c1ccc(C)cc1 5405382 VZNNYVIPJIFZDW-UHFFFAOYSA-N 321.445 5.538 0 40 DKAB Cc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1 8787297 OQLQIILKBCDLQT-UHFFFAOYSA-N 316.379 5.199 0 40 DKAB Cc1cc(C)c(NC(=O)C2(c3cccs3)CCCC2)c(C)c1 12157843 CZSLFACERVVBDP-UHFFFAOYSA-N 313.466 5.124 0 40 DKAB O=C(c1ccccc1)c1c(-c2ccccc2)ncc2ccccc12 22015382 IASFBDKKLQDIOF-UHFFFAOYSA-N 309.368 5.133 0 40 DKAB O=Cc1c(OCc2ccc(F)cc2Cl)ccc2ccccc12 95094957 QWAJYMXWWKONTP-UHFFFAOYSA-N 314.743 5.024 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(OCc2ccccc2)cc1 382689924 HTAFMJGIJWQUBL-SFHVURJKSA-N 310.437 5.665 0 40 DKAB O=C(c1cccs1)N1c2ccccc2Sc2ccccc21 87804 LMXPCTIBOZMTST-UHFFFAOYSA-N 309.415 5.191 0 40 DKAB CC(C)COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 262187 XIACIUMYIKBGMX-UHFFFAOYSA-N 319.404 5.127 0 40 DKAB CSc1ccc(CCC(=O)c2cc(F)cc(Cl)c2)cc1 2516678 IBTUIWKAJMVYOL-UHFFFAOYSA-N 308.805 5.017 0 40 DKAB CC(C)(C)P(CP(C(C)(C)C)C(C)(C)C)C(C)(C)C 2572416 WBMJFMFJCWPAIT-UHFFFAOYSA-N 304.439 7.102 0 40 DKAB FC(F)(F)c1ccc(OCc2cccc3ccccc23)cc1 2631290 HBAKXXNEYMYVQT-UHFFFAOYSA-N 302.295 5.438 0 40 DKAB Cc1ccc(Nc2c(-c3ccsc3)nc3cccc(C)n23)cc1 3911533 GVXJWKZXUORJQU-UHFFFAOYSA-N 319.433 5.423 0 40 DKAB CCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)[C@H](C)[C@H]1CC 9554148 MMRIUQBLKOGVAH-FQELHTAISA-N 322.452 5.011 0 40 DKAB Cc1ccccc1O[C@H](C)CNc1ccc(Cl)cc1Cl 19737859 KKPQQMZKHZHYHH-GFCCVEGCSA-N 310.224 5.181 0 40 DKAB Clc1cccc(NCCc2cccc3ccccc23)c1Cl 19737952 OVGKIHJMDYUVSD-UHFFFAOYSA-N 316.231 5.801 0 40 DKAB Clc1ccc(-c2nc3ccccc3n2C2CCCCC2)cc1 73740067 RYQWSQQZEDQXLG-UHFFFAOYSA-N 310.828 5.862 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1cc(C)ccc1C 409117914 PMNWSZURUXVTIM-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB CCc1nc(N[C@H](C)c2ccccc2)c2oc3ccccc3c2n1 539554 CVWUJCBTMGBHFZ-CYBMUJFWSA-N 317.392 5.112 0 40 DKAB c1ccc2c(c1)C[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]1C2 1673080 YGQJKXWPJHZTQU-SSPWFOHLSA-N 308.424 5.309 0 40 DKAB C[C@H](c1ccc(C(C)(C)C)cc1)[C@@H](C)c1ccc(C(C)(C)C)cc1 2187239 HRIAKASFGFHQCI-HDICACEKSA-N 322.536 7.189 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1Cl 10328225 AAMVDSUFVRIGLH-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB CC(C)c1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1 16318547 HZBSCWYFOKKAHG-UHFFFAOYSA-N 322.836 5.411 0 40 DKAB Cc1[nH]c(-c2ccc(-c3ccccc3F)o2)nc1-c1ccccc1 95468292 KYQRTWKUJCACAC-UHFFFAOYSA-N 318.351 5.451 0 40 DKAB CCN(c1cccc(C)c1)c1ccc(Br)cc1Cl 95915863 AAFDHPAXAKIWOA-UHFFFAOYSA-N 324.649 5.569 0 40 DKAB CC[Si](CC)(CC)N(c1ccccc1)[Si](CC)(CC)CC 196100118 ZYEXGSXKQJDPRN-UHFFFAOYSA-N 321.657 6.503 0 40 DKAB CC1=C(C)SC(=C2c3ccccc3C(=O)c3ccccc32)S1 2051146 AZEYENWNVWGNJQ-UHFFFAOYSA-N 322.454 5.679 0 40 DKAB CC(C)C[C@@H](NC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1 2374414 CTXNCEBKRVOXKB-NHCUHLMSSA-N 323.480 5.330 0 40 DKAB Cc1ccc(Oc2ccccc2NC(=O)C2CCCCC2)cc1 3339579 DGQDAPDTEYDHHM-UHFFFAOYSA-N 309.409 5.306 0 40 DKAB Cc1ccccc1C(=O)Nc1nc2ccc3ccccc3c2s1 5394609 FYWUWDHGNOFAHL-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB O=C(c1ccccc1)[C@@H](SC1CCCCC1)c1ccccc1 6927638 RTQVPQMEEZPEDH-FQEVSTJZSA-N 310.462 5.677 0 40 DKAB CC(=O)c1cccc(NC(=O)c2ccc(C(C)C)cc2C(C)C)c1 8210398 HRWZPFRTRMGXJD-UHFFFAOYSA-N 323.436 5.388 0 40 DKAB CCCC[C@@H](CC)CNC(=O)c1ccccc1SC(C)C 20612879 KUTNUMHOTFHSHA-OAHLLOKOSA-N 307.503 5.133 0 40 DKAB S=c1[nH]cc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1 26424383 NNUQFAPNFZDCGK-UHFFFAOYSA-N 321.232 5.509 0 40 DKAB Cc1cc(-c2csc(C3CC3)n2)c(C)n1Cc1cccs1 28334794 VRCHITWWFPTVET-UHFFFAOYSA-N 314.479 5.216 0 40 DKAB CCCCN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217247 YSTWDYYJOKEDRX-SFHVURJKSA-N 318.530 5.443 0 40 DKAB Cc1ccc(COc2ccc(CNc3ccccc3)cc2)cc1 106974829 SKUXZMURODRFPY-UHFFFAOYSA-N 303.405 5.186 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(OCc2ccccc2)cc1C 575357083 WURRNEZVOQNEBK-LJQANCHMSA-N 324.464 5.973 0 40 DKAB Nc1c(Cl)cc2oc(-c3ccccc3Cl)nc2c1Cl 570177 NTIYCVWWUSFIEW-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB S=C(Nc1ccc(Cl)cc1)Nc1cccc2ccccc12 5338627 YEYIPNGJPIOHQV-UHFFFAOYSA-N 312.825 5.302 0 40 DKAB Cc1nc(SC2CCCCC2)c2c3c(sc2n1)CCCC3 6941128 JOFUXYCRONWBLP-UHFFFAOYSA-N 318.511 5.303 0 40 DKAB Clc1ccc(-c2nc3ccccc3cc2N2CCCCC2)cc1 13283015 VNIIZBWWVMUMIE-UHFFFAOYSA-N 322.839 5.546 0 40 DKAB Cc1cccc(C)c1NC(=O)Cc1ccc(-c2ccccc2)cc1 15992653 BOWYLEQQCABJCJ-UHFFFAOYSA-N 315.416 5.152 0 40 DKAB CCCCC/C=C/C=C/[C@H](O)C/C=C/C/C=C/CCCC(=O)O 33838752 GCZRCCHPLVMMJE-UEFJMJDMSA-N 320.473 5.188 0 40 DKAB COc1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1 67192491 WMCRMMLOWYFMTD-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80344059 CKLOHSNFUURJHC-HUUCEWRRSA-N 320.219 5.044 0 40 DKAB CCCCCN(CCCCC)c1cccc(Br)c1 95915533 NGVVZACATCTALB-UHFFFAOYSA-N 312.295 5.636 0 40 DKAB COc1ccc(C(O)(C2CCCCC2)C2CCCCC2)cc1 96509967 AHMWLWVCQYEMLX-UHFFFAOYSA-N 302.458 5.043 0 40 DKAB CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 253617092 CIBOOPKLBBFHSW-LZZNHIFKSA-N 316.485 5.127 0 40 DKAB CCC[C@@H]1CC[C@@H](c2ccc(-c3ccc(CC)cn3)cc2)C[C@@H]1C 4560907 PTYQVHLQFUQIHE-LRXVAGHRSA-N 321.508 6.631 0 40 DKAB COc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1 7616192 LEWXTABLCGVRAM-UHFFFAOYSA-N 318.376 5.065 0 40 DKAB COc1nc2ccc(Cl)cc2cc1Cc1ccc(Cl)cc1 72221352 LSSPGRHFVVBPKQ-UHFFFAOYSA-N 318.203 5.141 0 40 DKAB C[C@@H](CC(=O)c1cccc(OC(F)(F)F)c1)CC(C)(C)C 165460071 HKSISQCAVOZJHU-NSHDSACASA-N 302.336 5.230 0 40 DKAB CC(C)c1ccc(NCC2CCCCCC2)c(C(F)(F)F)c1 199570914 JXENAECBHABSMR-UHFFFAOYSA-N 313.407 6.211 0 40 DKAB Clc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1Cl)N2 409189435 LFBVDWDWMGOEFK-OAUYIBNBSA-N 320.219 5.238 0 40 DKAB CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC)cc3)CC2)CC1 2171432778 YGBCZZWUEAKAFO-UBBSCCEASA-N 314.513 6.576 0 40 DKAB Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccc(C(C)C)cc1)N2 382418 ATDRSNYKVRZHHI-OAQYLSRUSA-N 317.436 5.263 0 40 DKAB CCCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 884880 YVTFHQIKXPWGQW-UHFFFAOYSA-N 310.422 5.010 0 40 DKAB Cc1ccccc1NC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 4016357 VHTRSSUERXQIII-UHFFFAOYSA-N 323.480 5.842 0 40 DKAB CCc1cccc(CC)c1NC(=O)c1cccc(C(F)(F)F)c1 6619957 UAHNIOOTBHIMDN-UHFFFAOYSA-N 321.342 5.083 0 40 DKAB O=C(Nc1ccc(SC2CCCC2)cc1)[C@H]1CC=CCC1 30183865 WAJGJNFUFYTMBD-AWEZNQCLSA-N 301.455 5.016 0 40 DKAB Clc1ccc(Cc2nc(Cl)cc(-c3ccccc3)n2)cc1 36755624 QRNSNRJUCKPAFC-UHFFFAOYSA-N 315.203 5.041 0 40 DKAB Clc1c(CN[C@@H]2CCc3ccccc32)sc2ccccc12 37979297 NBLXAUSVGOGPQN-OAHLLOKOSA-N 313.853 5.332 0 40 DKAB Cc1ccc(-c2nnc(-c3ccc(C)cc3Cl)o2)c(Cl)c1 73634415 SXOJBWGPRVLBAX-UHFFFAOYSA-N 319.191 5.327 0 40 DKAB COc1ccc(-c2nc(Nc3ccccc3F)sc2C)cc1 563182 ZRSLUPHXRJMVOB-UHFFFAOYSA-N 314.385 5.010 0 40 DKAB Cc1cc(C)c2nc(C)cc(Nc3cccc(Cl)c3C)c2c1 949074 VXCJLIJJTXJFFY-UHFFFAOYSA-N 310.828 5.865 0 40 DKAB C(=C/c1ccccc1)\C1=NN(c2ccccc2)C[C@@H]1c1ccccc1 3851143 OAIVOVNJCXXHCI-NBRGKURFSA-N 324.427 5.360 0 40 DKAB Fc1ccc(/C=C\c2ccc(/C=C\c3ccc(F)cc3)nn2)cc1 4758410 GRCLSBNWVDESSS-CBIKUMSCSA-N 320.342 5.096 0 40 DKAB C[C@H](c1ccccc1)c1ccc(O)c([C@H](C)c2ccccc2)c1 6037193 RCFAHSGZAAFQJH-IAGOWNOFSA-N 302.417 5.696 0 40 DKAB biogenic CCc1ccc(NC(=O)CSc2cccc3ccccc23)cc1 32691964 QDBUMVBSWWXHHP-UHFFFAOYSA-N 321.445 5.133 0 40 DKAB Cc1ccc(Nc2nc(-c3cc(C)c(C)cc3C)cs2)nc1 33170803 KCOAMXQZQFMLSB-UHFFFAOYSA-N 309.438 5.182 0 40 DKAB Cc1ccc2nc(-c3ccc(Br)cc3F)oc2c1C 73638223 IAFWJEHXHNYMCM-UHFFFAOYSA-N 320.161 5.013 0 40 DKAB CCCC(CCC)C(=O)c1cc(OC)c(Cl)cc1Cl 575361458 HHSUAHDMWPJGBJ-UHFFFAOYSA-N 303.229 5.401 0 40 DKAB Cc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1 1403543 VWUWSESNZORTFK-UHFFFAOYSA-N 309.221 5.216 0 40 DKAB CC(C)CC[C@H](CCNC/C=C/c1ccccc1)c1ccco1 4084571 DTNUQKLVXWBJHG-CLOLKSBNSA-N 311.469 5.493 0 40 DKAB biogenic Cc1ccc(NC(=S)NC2CCCCCCC2)cc1Cl 13818546 KDPGKGXZPHMONI-UHFFFAOYSA-N 310.894 5.048 0 40 DKAB OC1(c2ccc(Cl)cc2)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21 17355037 JURZIEQMPUPRTR-YMNIQUSHSA-N 304.861 5.154 0 40 DKAB Cc1ccccc1Nc1nc(-c2ccccc2Cl)cs1 67321730 YHWXTIZTOTXCRV-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB Fc1ccc(-c2cc3c(Cl)c(C(F)(F)F)cnc3[nH]2)cc1 95803697 YNUOOLDEBSLIDP-UHFFFAOYSA-N 314.669 5.041 0 40 DKAB CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118918406 XENJGIABFDWSKQ-DHGBTQKMSA-N 318.545 5.950 0 40 DKAB O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1Cl 117937 PICQCEDMAHLCPV-UHFFFAOYSA-N 308.764 5.226 0 40 DKAB Cc1cc2oc(=O)cc(-c3oc4ccc(F)cc4c3C)c2cc1C 490017 PCSPSKZAFFHJKR-UHFFFAOYSA-N 322.335 5.271 0 40 DKAB biogenic c1ccc([C@H]2Oc3ccccc3-c3nc4ccccc4cc32)cc1 2045276 IFFIOXJBKDTXPT-JOCHJYFZSA-N 309.368 5.384 0 40 DKAB COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@]4(C)CC[C@H]32)C1 3843925 QYIIHQRWAVLSPL-HUTLCRKWSA-N 320.517 5.408 0 40 DKAB CC(C)(O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 4428513 GIEHZYNCGGEONP-UHFFFAOYSA-N 316.444 5.182 0 40 DKAB CC1=C(C)[C@@]2(C)[C@H]3c4cccc5cccc(c45)[C@H]3[C@]1(C)C(=O)[C@@H]2C 4557410 MFYWBMCAVXRNIN-ARUKESRNSA-N 316.444 5.602 0 40 DKAB CC(C)(C)CC(C)(C)NCc1ccc(-c2ccc(F)cc2)o1 6857407 VTRZUOZWBQFAPT-UHFFFAOYSA-N 303.421 5.390 0 40 DKAB Cc1ccc(NC(=O)c2sc3cccc(F)c3c2C)c(C)c1 7666894 YCLACLRXLKZWLN-UHFFFAOYSA-N 313.397 5.218 0 40 DKAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(CN5CCCCC5)(C4)C2)C3)cc1 8465598 LNLUNHMRLCSDEC-QTBVYMFASA-N 323.524 5.319 0 40 DKAB O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1 4429459 YLEVRGODADSYBK-UHFFFAOYSA-N 305.402 5.393 0 40 DKAB CN(CCCN(C)CCC1CCCCC1)CCC1CCCCC1 5699200 ZZNJEMPUFRGQTM-UHFFFAOYSA-N 322.581 5.181 0 40 DKAB O=C(O)c1ccccc1Nc1ccc2c(c1)oc1ccccc12 55104265 NRKLRXFLKMZQCY-UHFFFAOYSA-N 303.317 5.028 0 40 DKAB CCC12C[C@@H]3C[C@@H](C1)CC(SC(=S)N1CCCCC1)(C3)C2 100692843 VEWCPIGDAYBVLF-QEFXCSQDSA-N 323.571 5.239 0 40 DKAB Cc1cc(C)c2oc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1 226291174 FPFNTSNKCSQMAE-UHFFFAOYSA-N 308.164 5.124 0 40 DKAB CCn1c(-c2ccccc2)csc1=Nc1ccc(Cl)cc1 254734683 IIMWCWIHAAURDI-UHFFFAOYSA-N 314.841 5.122 0 40 DKAB CC(C)N(CC[C@@H](Oc1ccccc1)c1ccccc1)C(C)C 504558057 ZSKAJFIGPTYWGR-OAQYLSRUSA-N 311.469 5.316 0 40 DKAB in-vitro Clc1ccc2[nH]c(-c3ccccc3)c(-c3ccccn3)c2c1 1728778 NRELXGDNDGBAHU-UHFFFAOYSA-N 304.780 5.550 0 40 DKAB CCCCSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 2128405 COUNKPCKQJMRTK-UHFFFAOYSA-N 323.465 5.135 0 40 DKAB Cc1cc(C)c(C(=O)CSc2ccc(Cl)cc2)c(C)c1 3277332 VILWDTXFHQWFSX-UHFFFAOYSA-N 304.842 5.240 0 40 DKAB CCCCCNCc1ccccc1OCc1ccc(Cl)cc1 7261353 ZWSRTFQKMPGABV-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB CCCCCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O 11691909 UMLXLHDDVRUZNY-UHFFFAOYSA-N 312.409 5.506 0 40 DKAB CCOc1ccc2oc(C)c(C(=O)Nc3ccc(C)cc3C)c2c1 11866478 IOTNBNFLAPVCIA-UHFFFAOYSA-N 323.392 5.009 0 40 DKAB biogenic Cc1cccc(C)c1O[C@H](C)CNc1cccc(Cl)c1Cl 19737958 MUDVXHJBTZFURC-CYBMUJFWSA-N 324.251 5.490 0 40 DKAB CCCCc1ccc(NC(=O)c2cc3cccc(OC)c3o2)cc1 19887888 QVUHWIIRWDOXCN-UHFFFAOYSA-N 323.392 5.036 0 40 DKAB CCCCn1c(NCc2ccc(CC)cc2)nc2ccccc21 20807550 SFQCGYUXHRWLDU-UHFFFAOYSA-N 307.441 5.011 0 40 DKAB CC[C@H](C(=O)c1cccc(C(F)(F)F)c1C)c1ccccc1 575361116 RFEMFRNJPLSORJ-AWEZNQCLSA-N 306.327 5.390 0 40 DKAB Cc1cc(N(C)C)ccc1N1c2ccccc2Oc2ccccc21 1857794386 VKDJORIZQUZXIX-UHFFFAOYSA-N 316.404 5.637 0 40 DKAB Clc1ccnc2cc(-c3ccnc4ccsc34)sc12 1857794599 CWSBQJMTQAFQRP-UHFFFAOYSA-N 302.811 5.226 0 40 DKAB CC1=CC(C)(C)N(C(=O)Nc2ccc(C)cc2)c2ccc(C)cc21 207430 GKAHVOKIBWFPGJ-UHFFFAOYSA-N 320.436 5.537 0 40 DKAB O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccccc1Cl 1574617 SSHWWXLYKNRZGV-UHFFFAOYSA-N 320.779 5.227 0 40 DKAB COc1ccccc1CNc1nc(-c2cc(C)ccc2C)cs1 3343070 NPFDTEMLKIRUGL-UHFFFAOYSA-N 324.449 5.048 0 40 DKAB CCC(CC)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 9251038 SYKURDNPOZMGLY-UHFFFAOYSA-N 324.449 5.338 0 40 DKAB Cc1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c(Cl)c1 12578321 GGFNMHOWJFPXPN-SNVBAGLBSA-N 319.857 5.087 0 40 DKAB Cc1ccc([C@H]2CC(C)(O)C[C@H](c3ccc(C)cc3)S2)cc1 219778846 VMJZEQOPTYXYLT-RTBURBONSA-N 312.478 5.364 0 40 DKAB CCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1577722 KYIQEQHXKAQJOA-UHFFFAOYSA-N 322.402 5.269 0 40 DKAB CN(C)c1ccc([C@H]2O[C@H]3CCCC[C@H]3C3=CCCC[C@@H]32)cc1 3999074 FMGWLRGHPXVIMS-XSDIEEQYSA-N 311.469 5.109 0 40 DKAB O=C(CCc1ccc(F)cc1)Nc1ccccc1-c1ccccc1 12792152 HAOXGFJMSNSJKK-UHFFFAOYSA-N 319.379 5.064 0 40 DKAB O=C(Nc1cccc2cccnc12)c1ccccc1-c1ccccc1 12847044 MYZFYNCIQKWMOC-UHFFFAOYSA-N 324.383 5.154 0 40 DKAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1 20492394 LTXGLDCIGSDFIS-INIZCTEOSA-N 319.857 5.158 0 40 DKAB CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2C1 34041813 RPWLGSCXSKWSCD-UHFFFAOYSA-N 321.851 6.058 0 40 DKAB CCCCc1ccc(NC(=S)Nc2ccc(C)cc2F)cc1 58711098 MVEQMGHIXBVGEB-UHFFFAOYSA-N 316.445 5.286 0 40 DKAB CCc1ccc(-c2nc3ccc(Br)cc3s2)cc1 73638542 KEMCETGXLLAHHZ-UHFFFAOYSA-N 318.239 5.288 0 40 DKAB CCCCCCCCCCCCCCCCC[C@@H](C)C(=O)O 100307395 JEDJVGRAYGJZIE-LJQANCHMSA-N 312.538 6.969 0 40 DKAB Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(Cl)c1 1284184 MLXMHYPALXLZHF-UHFFFAOYSA-N 301.817 5.333 0 40 DKAB CCc1c(C)ccc2c1CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846838 CUMSYFYSEMGAHO-OPXVNJCFSA-N 312.497 5.165 0 40 DKAB CC1(C)C[C@@H](c2nc(-c3ccc(Cl)cc3)cs2)CCS1 4697450 XLBNCEUQLFAOFQ-LBPRGKRZSA-N 323.914 5.853 0 40 DKAB CCCCCc1ccc(C(=O)CCCCCC(=O)OCC)cc1 43214335 ZZDUAJUKDMAYJM-UHFFFAOYSA-N 318.457 5.116 0 40 DKAB CCCN1CCCC[C@H]1c1cccnc1Sc1ccccc1 72217680 WBSLUBLAMZARFI-SFHVURJKSA-N 312.482 5.170 0 40 DKAB Cc1cccc(C)c1NC(=O)CCc1cccc2ccccc12 222657331 INFRZHMEFMVCAD-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB CCCc1sc(Nc2ccccc2OC)nc1-c1ccccc1 34703 PVVLFOPTSGUGJI-UHFFFAOYSA-N 324.449 5.515 0 40 DKAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccccc1 1401509 JCEYLJRWFLGOHO-UHFFFAOYSA-N 319.429 5.231 0 40 DKAB Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 2270937 PMBIPEVLFRAOBR-UHFFFAOYSA-N 310.400 5.719 0 40 DKAB CCCCC[C@@H]1CCc2nc(/C=C/c3ccccc3)ccc2C1 4321428 KRSUFFYAWWUPMG-FIIODCPWSA-N 305.465 5.937 0 40 DKAB O=C(CCc1ccccc1)NC1CCCCCCCCCCC1 6344159 VDQQKEIQIJHWMJ-UHFFFAOYSA-N 315.501 5.409 0 40 DKAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC(F)(F)[C@]2(C)CCC[C@@H]12 25544922 IRLNUQVVZYXTCD-BYGWRGPGSA-N 310.428 5.234 0 40 DKAB CCN(CC)C(=O)c1sc2cc(C(C)(C)C)ccc2c1Cl 27061719 ZNZLULJWTAFKPN-UHFFFAOYSA-N 323.889 5.334 0 40 DKAB CCCc1cc(=O)oc2cc3oc(C)c(-c4ccccc4)c3cc12 95181 GPUSEPCBQVISEM-UHFFFAOYSA-N 318.372 5.467 0 40 DKAB biogenic CC[C@H](c1ccc(C(C)=O)cc1)[C@H](CC)c1ccc(C(C)=O)cc1 4575297 NXTWZQIOOBCHMA-FGZHOGPDSA-N 322.448 5.779 0 40 DKAB O=C(Nc1ccc(F)cc1Cl)c1ccc(Cl)c(Cl)c1 6652772 KNGQOPYZYZBOMD-UHFFFAOYSA-N 318.562 5.038 0 40 DKAB Cc1c(C(=O)Nc2ccc(Cl)cc2F)sc2ccccc12 7404159 IPAYGYOYPBUZOS-UHFFFAOYSA-N 319.788 5.255 0 40 DKAB Cc1c2c(nc3ccccc13)-c1ccccc1O[C@@H]2c1ccccc1 12970467 ULZHJNIOZOBRLY-HSZRJFAPSA-N 323.395 5.692 0 40 DKAB Cc1cc(NC(=O)Nc2ccc(C)c(Cl)c2)ccc1Cl 44845250 UTHQBJPUAKNNDP-UHFFFAOYSA-N 309.196 5.254 0 40 DKAB C[C@H](NCc1cc(Cl)cs1)c1ccc(C(F)(F)F)cc1 93094194 HHFONDVHTJVNRY-VIFPVBQESA-N 319.779 5.271 0 40 DKAB Cc1ccc(/C=C/C(=O)Nc2ccccc2-c2ccccc2)cc1 408545803 OLJRRSRVTXWTEP-FOCLMDBBSA-N 313.400 5.314 0 40 DKAB Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 409188595 FGCFBOOOMZLNTP-FHLIZLRMSA-N 317.791 5.114 0 40 DKAB CC[C@@H](C(=O)c1cccc(-c2ccccc2)c1C)c1ccccc1 575358570 SDFNDFQEFUQSFI-HXUWFJFHSA-N 314.428 6.039 0 40 DKAB Cc1[nH]c2ccccc2c1[C@@H](Nc1ccccc1)c1ccccn1 1463212 VMXNFSIQQYRFDZ-NRFANRHFSA-N 313.404 5.073 0 40 DKAB CCc1ccc([C@]2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1 2285745 JQHXODSVEVNYNW-QFIPXVFZSA-N 321.464 5.090 0 40 DKAB Cc1ccc(CCC(=O)c2cccc(Cl)c2Cl)cc1C 2517666 QTOABSVSJSQTDF-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1 7524590 QAYIDHLDHOXCIP-CQSZACIVSA-N 311.812 5.451 0 40 DKAB Cc1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc2c1C 7847521 SAQFOKKLFKWPAO-UHFFFAOYSA-N 302.204 5.825 0 40 DKAB O=C(Nc1cccc(Cl)c1)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 16399011 CZPZXNQLAWYWLP-ZENOOKHLSA-N 307.821 5.247 0 40 DKAB Cc1ccc(C(=O)N(c2ccccc2)c2cccc(Cl)c2)cc1 35585778 RSWSXKRNXWEJTK-UHFFFAOYSA-N 321.807 5.627 0 40 DKAB CCCC/C=C\C(C)(C)c1cccc(OCc2ccccc2)c1 145974737 YCHVOSRRMUALAL-YBEGLDIGSA-N 308.465 6.290 0 40 DKAB in-vitro CC[C@@H](C)c1ccc(NC(=O)c2cc3cccc(OC)c3o2)cc1 408567336 CYOJSKILKCHFCC-CYBMUJFWSA-N 323.392 5.207 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1cccc(C)c1C 409115833 HQLTXWDSSZQBFF-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB Cc1csc(/C=C/c2sc(Cl)cc2Br)c1 480777 ODXOUISKMVBXTE-NSCUHMNNSA-N 319.676 5.704 0 40 DKAB O=C1CC2(CCCCCCCCCCC2)Oc2ccccc21 3073079 LLDXXNSWHOUCAK-UHFFFAOYSA-N 300.442 5.695 0 40 DKAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@]1(C)CC[C@H](C)C1(C)C 3845590 KUIUAKXGBZCXLV-ZTTBQOKTSA-N 308.506 5.453 0 40 DKAB O=C(CC1CCCCC1)Nc1ccc2[nH]c3ccccc3c2c1 44781864 TWWKPCHYUHZZPA-UHFFFAOYSA-N 306.409 5.230 0 40 DKAB Clc1ccc(SCc2ccccc2Br)cc1 70130588 GZJCJYWEBHFPCF-UHFFFAOYSA-N 313.647 5.395 0 40 DKAB CC(C)(C)c1ccc(OCc2ccc(Br)cc2)cc1 70236607 SZZCRQOTCNTTPM-UHFFFAOYSA-N 319.242 5.326 0 40 DKAB CC(C)(C)CC(=O)c1ccc(Br)cc1C(F)(F)F 575362484 PXTKAQAOSQTWKF-UHFFFAOYSA-N 323.152 5.087 0 40 DKAB Cc1ccc2nc(-c3ccc(NC(=O)CC(C)C)cc3)sc2c1 60360 HCRMCQBWLMWUTG-UHFFFAOYSA-N 324.449 5.256 0 40 DKAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 4834180 RSAWQPGFXWUFKL-UHFFFAOYSA-N 309.453 5.534 0 40 DKAB CC(C)(C)c1cccc(Oc2ccc(Br)cc2N)c1 14630993 SLQGONVGERFMQW-UHFFFAOYSA-N 320.230 5.121 0 40 DKAB Clc1ccc(CSc2cccc3cccnc23)c(Cl)c1 16448841 CWKZUUMLWVMURS-UHFFFAOYSA-N 320.244 5.834 0 40 DKAB Fc1cc(Cl)cc(SCc2ccc(F)c(Cl)c2)c1 95733386 LZVTUTVLAFAAFP-UHFFFAOYSA-N 305.176 5.564 0 40 DKAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2)c(C)c1 128670 FCSZDVOCOYYOQH-CYBMUJFWSA-N 318.873 5.004 0 40 DKAB COC1=C(c2ccccc2)[P@](=O)(Cc2ccccc2)[C@H](C)C1 1759490 YMHQGCBAOFPSNR-QRQCRPRQSA-N 312.349 5.357 0 40 DKAB Clc1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12 3852524 BFTJKNQWTHIGRB-UHFFFAOYSA-N 303.792 6.155 0 40 DKAB Cc1cc(/C=C\c2ccccc2Cl)nc2cc(Cl)ccc12 5105973 AKKMNAAJYHJYNL-VURMDHGXSA-N 314.215 6.020 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)CCc1c[nH]c2ccccc12 6882308 CRQAAORKQGSTCZ-HNNXBMFYSA-N 320.436 5.253 0 40 DKAB CCCCc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 6998830 QOXZIODMWNFNES-UHFFFAOYSA-N 303.405 5.435 0 40 DKAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(C(C)C)cc1 10357318 BGEFEHJBFIJGLI-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB Cc1ccc(-c2nc(=S)c3c4c(sc3[nH]2)CCCC4)cc1 13534518 FXLILGRPAVYNGZ-UHFFFAOYSA-N 312.463 5.208 0 40 DKAB CC1=C[C@@H](c2ccccc2)S[C@H]2[C@@H]1C(C)=NN2c1ccccc1 16607183 UQLYKMAHZIEUDT-UFYCRDLUSA-N 320.461 5.259 0 40 DKAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccc(Cl)cc2)cc1 26423009 NOMYRAOYOOXPGE-UHFFFAOYSA-N 300.814 5.164 0 40 DKAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl 73639096 USBKRDNGWKCTQP-UHFFFAOYSA-N 312.583 5.763 0 40 DKAB CC(C)(C)c1ccc(CC(=O)Nc2cccc3c2CCCC3)cc1 96171192 HLONGZGUBCYFRV-UHFFFAOYSA-N 321.464 5.044 0 40 DKAB Clc1ccccc1COc1ccccc1CNc1ccccc1 106957330 NBTGWDGFFICZRX-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Clc1ccccc1NCc1ccc(OCc2ccccc2)cc1 107665949 NABKMRFSCWNBJK-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB CCn1c2ccccc2c2cc(/C=C/c3cccs3)ccc21 991443 FSGDLFHYHKDBQE-PKNBQFBNSA-N 303.430 6.046 0 40 DKAB Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1Cl 1291052 GFYMOPUHDUHTEP-UHFFFAOYSA-N 303.818 5.014 0 40 DKAB CC(C)c1ccc(C2CC2)c(-c2ccc(C3CC3)cc2C(=O)O)c1 2250649 VKMQKFXXXFHGPN-UHFFFAOYSA-N 320.432 5.930 0 40 DKAB Cc1cc(=S)oc2cc3c(cc12)CCC1(CCCCC1)O3 13655822 XPXDWAKPWZUMQB-UHFFFAOYSA-N 300.423 5.499 0 40 DKAB Cc1ccc(C)c(-c2nc3cc(C)cc(Br)c3o2)c1 73639636 URBVZNNRDVZYGO-UHFFFAOYSA-N 316.198 5.183 0 40 DKAB CC(C)c1cccc(C(C)C)c1OCCN(C(C)C)C(C)C 1707037 DADJPUYXPUQLMV-UHFFFAOYSA-N 305.506 5.431 0 40 DKAB Clc1ccc([C@@]2(c3ccccc3)Nc3ccccc3S2)cc1 2048238 AZNPGZMUVPIBRY-IBGZPJMESA-N 323.848 5.759 0 40 DKAB CCCCCOc1ccc([C@H]2OC[C@@H](CC)[C@H](CCC)O2)cc1 4775041 RKFBGBVIOLICDW-UXPWSPDFSA-N 320.473 5.496 0 40 DKAB CCc1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10338714 TYCZXGLHPIWMGZ-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)C1 17324732 AQRCGRWLZDMDSZ-BGYRXZFFSA-N 318.416 5.115 0 40 DKAB CCCCOc1cccc(CNc2cc(Cl)ccc2C)c1 19738087 JQHSOTOTFLGFLW-UHFFFAOYSA-N 303.833 5.439 0 40 DKAB COc1ccc2nc(Nc3ccc(C)c(Cl)c3)sc2c1 105686210 BKFCVZPTYZZGKU-UHFFFAOYSA-N 304.802 5.010 0 40 DKAB CCCOc1c(Cl)cc(CNc2ccccc2)cc1Cl 106964911 GBLMLHQDWXRTKU-UHFFFAOYSA-N 310.224 5.394 0 40 DKAB CC[C@@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)cc1C 225713233 BLELBYXCYWDGTR-GOSISDBHSA-N 312.482 5.050 0 40 DKAB CCOc1c(Cl)cc(Cl)cc1CNc1cc(C)ccc1C 409111780 CDJGJMCLKFPBFZ-UHFFFAOYSA-N 324.251 5.621 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(Br)c(Cl)c1 575362314 UGXUGMXIBRMPMG-SNVBAGLBSA-N 317.654 5.502 0 40 DKAB CCCCP(=Nc1ccccc1)(N(CC)CC)N(CC)CC 5258237 YPAAGBVQVYRHSO-UHFFFAOYSA-N 323.465 5.833 0 40 DKAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(C(C)C)cc1 10434350 LFXOXHAGLIMYCY-UHFFFAOYSA-N 315.844 5.343 0 40 DKAB CCCCOc1ccccc1C(=O)Nc1cccc(Cl)c1C 14031993 HIDSABYYLJQJEO-UHFFFAOYSA-N 317.816 5.080 0 40 DKAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(c1ccccc1)c1ccccc1 225958032 AVDVYMLVSQDTMG-ROQCDXFCSA-N 320.476 5.252 0 40 DKAB CCCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260625005 XUUKUJWOAUTHBY-WBVHZDCISA-N 317.473 5.039 0 40 DKAB Cc1ccc2ccccc2c1CSc1nc2ccccc2[nH]1 291983 SFOYTQICIPCWAU-UHFFFAOYSA-N 304.418 5.317 0 40 DKAB CCCCCC[C@@H](CCCC)COC(=O)c1ccc(Cl)cc1 1586596 ZZUQMPIPBWUMQM-MRXNPFEDSA-N 324.892 6.274 0 40 DKAB CCCCCCNc1nc(-c2ccc(OC)cc2)c(C)s1 5711760 TUCQBSXFCYQGEX-UHFFFAOYSA-N 304.459 5.119 0 40 DKAB Cc1ccc(C(C)C)c(OCc2nc3c(C)cc(C)cc3[nH]2)c1 41146108 JFVSXKLFDMVLFO-UHFFFAOYSA-N 308.425 5.191 0 40 DKAB ClC(Cl)(c1ccccc1)c1ccc(-c2ccccc2)cc1 1661222 NDHIEFYUEDWUNS-UHFFFAOYSA-N 313.227 6.032 0 40 DKAB CCCCCNCc1cc(Cl)ccc1OCc1ccccc1 7261268 XBGWGKBUUNFIJZ-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB CC(C)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 51354204 WLJSITVFSBCCHL-UHFFFAOYSA-N 322.330 5.473 0 40 DKAB O=C(O)/C=C1\c2ccccc2CC[C@H]1c1ccc2ccccc2c1 104259372 FARBOUJLCMQQSN-LQOIVRHRSA-N 314.384 5.038 0 40 DKAB CC[C@@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)c(C)c1 225276366 CWQGBNDAHBACSG-OAQYLSRUSA-N 323.480 5.120 0 40 DKAB CC(C)=C1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253498502 YMYYMYRWMQZHAW-CTNIEBEDSA-N 316.529 5.726 0 40 DKAB biogenic CCc1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1 1016988 PHHXTZZSYYQZQZ-UHFFFAOYSA-N 302.373 5.135 0 40 DKAB Fc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CCC3)cc1 1029446 QHMIKESFROCKJC-QFIPXVFZSA-N 315.391 6.083 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2cc(Cl)cc(Cl)c2)c1 2517566 RTBGKCYCUGKWAJ-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB CC(C)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 4031589 NSSALTUKJCNNJH-UHFFFAOYSA-N 322.433 5.072 0 40 DKAB CCc1cccc(CC)c1NC(=O)N(Cc1ccccc1)C1CC1 40098944 RJHIPTFYFMKPRY-UHFFFAOYSA-N 322.452 5.008 0 40 DKAB CC(C)N1CCC[C@H]1c1cccnc1SC1CCCCC1 72217301 BPBFQNAVEZZHRS-KRWDZBQOSA-N 304.503 5.052 0 40 DKAB CCCOc1ccc(Cl)cc1CNc1ccc(C)c(C)c1 106975846 UFJUFUYXPOCOMF-UHFFFAOYSA-N 303.833 5.358 0 40 DKAB CN[C]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1560403816 KCSUKFHNYVYWPF-LBPRGKRZSA-N 305.228 5.019 0 40 DKAB O=C(C[C@@H](Sc1ccccc1)c1cccs1)c1ccco1 287566 RHLBDJJJWVVUOQ-QGZVFWFLSA-N 314.431 5.448 0 40 DKAB CC(C)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1 4691472 DSISOFIVPXMQQX-UHFFFAOYSA-N 312.800 5.197 0 40 DKAB O=C(C1CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1 5048858 OSSOSJMNYQIHKI-UHFFFAOYSA-N 312.412 5.000 0 40 DKAB CC1(C)CCc2cc3c4c(c(=S)oc3cc2O1)CCCC4 9305711 PUMVQZFCJUFLNE-UHFFFAOYSA-N 300.423 5.145 0 40 DKAB O=C(O)c1c2c(nc3ccccc13)CCCCCCCCCC2 19735265 SYYRWJCJTOMUDF-UHFFFAOYSA-N 311.425 5.152 0 40 DKAB Cc1[nH]c2ccccc2c1[C@H](Nc1ccccn1)c1ccccc1 19879348 BTOXJXMUJGCFPB-OAQYLSRUSA-N 313.404 5.073 0 40 DKAB C[C@H](NC(=O)CCCc1cccs1)c1cccc2ccccc12 22974514 KPYOVZUUKWDYMW-HNNXBMFYSA-N 323.461 5.101 0 40 DKAB F[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(-c2ccccc2)cc1 34515724 ZNGNEMNTMTZFTO-ZDUSSCGKSA-N 320.232 5.226 0 40 DKAB Fc1ccc([C@@](Cl)(c2ccccc2)c2ccccc2F)cc1 49588518 QMDUCVYRINJLBT-IBGZPJMESA-N 314.762 5.496 0 40 DKAB Clc1cc(C23CC4CC(CC(C4)C2)C3)cc(Cl)c1Cl 57646601 LSSQXOSYSQAREU-UHFFFAOYSA-N 315.671 6.115 0 40 DKAB 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@]12C 123185173 MWIKZSGBRAUPDB-XOWWTGBZSA-N 318.545 5.662 0 40 DKAB Cc1ccc(C)c(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225321330 NGTLQRMBBSOVPM-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1c(C)c(C)c(Cc2c(C)c(C)c(C)c(C)c2C)c(C)c1C 1710843 UPSHYZADNVYPQR-UHFFFAOYSA-N 308.509 6.362 0 40 DKAB CC(C)CC[C@@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1 4084607 WOFHQFKMPWNEBG-ZWKOTPCHSA-N 321.505 5.017 0 40 DKAB biogenic CCCCCC(=O)Nc1ccccc1-c1nc2ccccc2s1 6635104 FGCWPIGPYOVVJX-UHFFFAOYSA-N 324.449 5.482 0 40 DKAB Cc1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 71433351 LGXUOTORQJGHIM-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB c1ccc(-c2ccc(-c3ccccc3)p2-c2ccccc2)cc1 104069233 XJXRSBLLADLOGV-UHFFFAOYSA-N 312.352 6.996 0 40 DKAB CCSc1ccccc1NC(=O)Nc1ccc(Cl)cc1 222635341 VLSQJMZJFMCCMV-UHFFFAOYSA-N 306.818 5.096 0 40 DKAB O=C1CCCC[C@@H]1[C@H](Nc1ccc(Cl)cc1)c1ccccc1 386591 OIDUARCVRKPECP-PKOBYXMFSA-N 313.828 5.253 0 40 DKAB Cc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3ccccc32)cc1 2185089 BFGKTKYZVQPGOB-RBBKRZOGSA-N 300.401 5.651 0 40 DKAB Cc1cccc(C(=O)Oc2ccc3oc4ccccc4c3c2)c1 5937180 ODDWOYJGNHSPNA-UHFFFAOYSA-N 302.329 5.114 0 40 DKAB O=C(CCC1CCCC1)c1ccc(Br)c(Cl)c1 304113488 BZNKWTLYSIFBME-UHFFFAOYSA-N 315.638 5.256 0 40 DKAB CC(C)(C)c1ccc(CSCc2nc3ccccc3[nH]2)cc1 1473120 NTPDQNCVTCRXMF-UHFFFAOYSA-N 310.466 5.294 0 40 DKAB COC(=O)CCCCCCCC[C@H](C)c1ccc(C(C)=O)cc1 1668676 YFSXQBFADGXLJI-INIZCTEOSA-N 318.457 5.287 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1 2069563 BATCQGDFGHLNHF-INIZCTEOSA-N 323.436 5.073 0 40 DKAB CCOC(=O)CCCCCC(=O)c1ccc(-c2ccccc2)cc1 2243652 WHLHBZHWFPUPCJ-UHFFFAOYSA-N 324.420 5.050 0 40 DKAB O=C(OCc1ccccc1Cl)c1cc2c(s1)CCCCC2 3220126 FGBCHVMSFWOFFC-UHFFFAOYSA-N 320.841 5.027 0 40 DKAB O=C(CSc1ccccc1Cl)c1cc2ccccc2o1 3226415 LOXWCMTZKQIBPZ-UHFFFAOYSA-N 302.782 5.061 0 40 DKAB Cc1cccc(C)c1NC(=O)Cc1coc2ccc(C(C)C)cc12 6809873 QUFSNRQURYGPCA-UHFFFAOYSA-N 321.420 5.354 0 40 DKAB Cc1ccsc1C[C@@H]1C(=O)N(c2ccccc2)c2ccccc21 15018311 FKCFIWZKBSOVOP-KRWDZBQOSA-N 319.429 5.061 0 40 DKAB C[C@@]12CC[C@@H]([C@@]3(C)CC3(Cl)Cl)C[C@@H]1C2(Cl)Cl 49586618 XGSTZJHXRIKMCD-UTINFBMNSA-N 302.072 5.180 0 40 DKAB biogenic CCCCN1CCCC[C@H]1c1cccnc1SC(C)(C)C 72217446 SGELBNWRVCPTMU-INIZCTEOSA-N 306.519 5.299 0 40 DKAB Clc1ccccc1NCc1ccccc1OCc1ccccc1 409179204 NTSRQIKICWNFMR-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Fc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 587922069 JDYRUJCTAJZHOD-UHFFFAOYSA-N 323.314 5.635 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(OC(C)C)cc1 569077 FNSVVOWHOIYOAE-OAHLLOKOSA-N 311.425 5.240 0 40 DKAB C[C@@H](c1ccccc1)n1c(Cc2ccccc2)nc2ccccc21 1473069 VZMKXVPGPDYAKK-KRWDZBQOSA-N 312.416 5.236 0 40 DKAB CCCC[C@H](CC)CC[C@H](C)OC(=O)c1ccc(Cl)cc1 1586591 QCCQNTMNOKMXCE-GJZGRUSLSA-N 310.865 5.882 0 40 DKAB O=C(NC1CCCCCCCCCCC1)c1ccc(Cl)cc1 1808220 JORGMWMQHIUHIW-UHFFFAOYSA-N 321.892 5.743 0 40 DKAB Cc1cccc(C)c1CCC(=O)c1ccccc1C(F)(F)F 2517607 BNMIBZVCOSSAHR-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB c1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1 4335029 MDOHFFBWIZWWNU-GGAORHGYSA-N 324.427 5.215 0 40 DKAB Fc1ccccc1N1N=C(c2cccs2)C[C@H]1c1ccccc1 4578203 PZMXVHPBQRQBIJ-SFHVURJKSA-N 322.408 5.243 0 40 DKAB Cc1ccc(F)cc1NC(=O)c1oc2c(Cl)cccc2c1C 5688158 CYJMDCVVWNWFOH-UHFFFAOYSA-N 317.747 5.094 0 40 DKAB Cc1cc(-c2csc(-c3ccc(F)cc3)n2)c(C)n1C1CC1 7845386 CUYVGWDBNCDLRL-UHFFFAOYSA-N 312.413 5.369 0 40 DKAB CCc1nc(Nc2cccc(Cl)c2)c2oc3ccccc3c2n1 9357177 GDFSNCMZUMMHSZ-UHFFFAOYSA-N 323.783 5.335 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CCC[C@@H]2C3c2ccccc2)c(C)c1 13151940 KTYPVYNNNRCPAX-FWGXRIOKSA-N 319.448 5.072 0 40 DKAB CC(C)CCNC(=O)N1c2ccccc2Sc2ccccc21 13717210 YGZKXIJKOKPLCD-UHFFFAOYSA-N 312.438 5.045 0 40 DKAB Clc1ccc(-c2cc(-c3ccsc3)nc3ccccc23)cc1 58420647 YRZDQDMSKVNLDD-UHFFFAOYSA-N 321.832 6.284 0 40 DKAB O=C(c1ccc(F)c(Cl)c1)c1cc(Cl)ccc1Cl 95916176 FWHKKTNXRVUASL-UHFFFAOYSA-N 303.547 5.017 0 40 DKAB Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)c(Cl)c1 191453484 DBBXDXJTNJTCNZ-UHFFFAOYSA-N 301.817 5.333 0 40 DKAB CSc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 52932 SOFUPCJLLJVDMU-QGZVFWFLSA-N 319.429 5.036 0 40 DKAB CSc1ccccc1NC(=O)CCc1ccc(C(C)C)cc1 10365164 URONITKLAHZKEL-UHFFFAOYSA-N 313.466 5.103 0 40 DKAB Clc1ccc(Sc2nnc(-c3ccccc3)s2)cc1 24985425 MRQUCJHSVIVHTB-UHFFFAOYSA-N 304.827 5.010 0 40 DKAB CC[C@@](C)(NCc1cc2ccccc2s1)c1nc(C)cs1 97014430 YCENSHYVEPZSSC-QGZVFWFLSA-N 316.495 5.081 0 40 DKAB CC(C)c1ccc2oc(-c3cc(-n4cccc4)ccc3O)nc2c1 226281741 AFVGJMQBPWAPJJ-UHFFFAOYSA-N 318.376 5.115 0 40 DKAB CCCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 14257962 RBLPMFVDIVPMSL-UHFFFAOYSA-N 322.408 5.240 0 40 DKAB Cc1ccc(F)c(NC(=O)c2ccccc2Oc2ccccc2)c1 15965294 QBOYODJBWRWGIB-UHFFFAOYSA-N 321.351 5.179 0 40 DKAB CCc1ccc2c(c1)[C@H]1O[C@@H](c3ccccc3)CC[C@@H]1C(C)(C)O2 257268907 MNTHZXYIGVIQDF-QKNQBKEWSA-N 322.448 5.629 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1C 994664 JTIJBRJKYXSTRT-UKTHLTGXSA-N 307.437 5.253 0 40 DKAB O=C(c1ccc(Cl)c(Cl)c1)c1c[nH]cc1-c1ccccc1 4568150 LQHMWBKGSPJJCY-UHFFFAOYSA-N 316.187 5.220 0 40 DKAB Cc1cccc(Oc2ccccc2NC(=O)C[C@H]2C=CCC2)c1 12816768 AEUBORDAVBHTTD-INIZCTEOSA-N 307.393 5.082 0 40 DKAB CC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 14629514 WEAGWOKUXFQSGG-UHFFFAOYSA-N 309.331 5.377 0 40 DKAB CC(C)Oc1ccccc1CNc1ccc(Cl)c(Cl)c1 19737739 UTWQCGQTRQTSGU-UHFFFAOYSA-N 310.224 5.393 0 40 DKAB CCOc1ccc(NCc2c(OCC)ccc3ccccc23)cc1 409109408 DFEYHOSNGFNLEA-UHFFFAOYSA-N 321.420 5.249 0 40 DKAB CC[C@@H](C(=O)c1ccccc1-c1ccccc1)c1ccccc1 575357712 NCTPHERXQBDDMT-LJQANCHMSA-N 300.401 5.730 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1ccccc1 564493 XPCNNVRNPNBAEY-OAHLLOKOSA-N 313.466 5.238 0 40 DKAB O[C@H]1C[C@H](c2ccccc2)c2cccc(Oc3ccccc3)c21 1383526 WPFASJBYUNVMGP-MOPGFXCFSA-N 302.373 5.048 0 40 DKAB Cl/C(=C\c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1 5902840 SJMAWNZUOIEZKX-WQLSENKSSA-N 323.610 5.607 0 40 DKAB COc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 8210114 QRXNNVCKLFTGLP-UHFFFAOYSA-N 301.345 5.170 0 40 DKAB Clc1cc(Cl)c(C23CC4CC(CC(C4)C2)C3)cc1Cl 11024835 AVEBBHGIKWZQPL-UHFFFAOYSA-N 315.671 6.115 0 40 DKAB CC[C@@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 11913896 CHUVDJHMTHAVJB-OAHLLOKOSA-N 324.649 5.666 0 40 DKAB CCC(C)(C)c1ccc(OCc2nc3ccccc3s2)cc1 20352939 WDMDWMGQPHYTSE-UHFFFAOYSA-N 311.450 5.563 0 40 DKAB CCc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225322857 ZOPHCIJBNYWZFY-UHFFFAOYSA-N 322.235 5.127 0 40 DKAB CCCC[C@H](CC)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575360549 GECHOTLYTSDHSF-JTQLQIEISA-N 306.755 5.758 0 40 DKAB Cc1ccc2c(-c3c(O)ccc4cc(C)ccc34)c(O)ccc2c1 2525173 FLJCLCNZRZVNPP-UHFFFAOYSA-N 314.384 5.688 0 40 DKAB CC(C)Cc1nc2ccccc2n1Cc1c(F)cccc1Cl 5545695 WQIOWIIUDQYNKK-UHFFFAOYSA-N 316.807 5.076 0 40 DKAB Cc1ccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1 6204817 PVBXHUPHODJMIA-UHFFFAOYSA-N 305.377 5.124 0 40 DKAB COc1ccc(/C=C/c2nc3ccccc3o2)cc1OCC(C)C 12814549 GRQGMVKQKKPNLR-PKNBQFBNSA-N 323.392 5.042 0 40 DKAB Cc1cccc(Oc2ccccc2NC(=O)c2cc(C)oc2C)c1 12897911 UUOYSZIVRXAOOC-UHFFFAOYSA-N 321.376 5.249 0 40 DKAB CC(C)(C)[C@@H]1CCc2c(sc3[nH]c(C4CC4)nc(=S)c23)C1 13535043 YXBCODPSGYAUQL-SNVBAGLBSA-N 318.511 5.382 0 40 DKAB Cc1cc(Oc2ccc(N)c(C(F)(F)F)c2)cc(C)c1Cl 14630395 VPSWKTZBJOWLRO-UHFFFAOYSA-N 315.722 5.350 0 40 DKAB CCCCC/C=C\C/C=C/CCCCCCCCCC(=O)OC 31622511 GWJCFAOQCNNFAM-QEFCTBRHSA-N 322.533 6.753 0 40 DKAB CC(C)c1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1 73639668 FDCMULXQYWHORS-UHFFFAOYSA-N 313.400 6.285 0 40 DKAB CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 103937839 JKIXPDPPCUAGQZ-YSDUZXLGSA-N 304.474 5.105 0 40 DKAB CSC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 106693 HUWTXDRUPOBVOP-UHFFFAOYSA-N 309.843 5.192 0 40 DKAB COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(C)C)C[C@H]3CC[C@@H]12 5081051 FJHHBOWEISXQJX-WNWCJCMHSA-N 320.517 5.454 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(CC)cc1 8382793 UFLKXIGPMSPYNN-UHFFFAOYSA-N 319.404 5.053 0 40 DKAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3C)CC(O)=C12 95483463 PGACUIFPSHYIOE-OAHLLOKOSA-N 316.404 5.563 0 40 DKAB O=C(c1cc(OC(F)(F)F)ccc1Cl)C1CCCCC1 575361580 SYJWSDOTPRLKNV-UHFFFAOYSA-N 306.711 5.002 0 40 DKAB CC(=O)N[C@H]1CC[C@H](C2CCCCC2)C[C@@H]1C1CCCCC1 5663339 JBDZDVLYEAXETB-ZCNNSNEGSA-N 305.506 5.068 0 40 DKAB CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)C(=O)C(C)C 32180599 TYDFWJHDNHXBRF-OALUTQOASA-N 311.554 5.904 0 40 DKAB Fc1ccc(F)c(CNc2ccc(SC(F)(F)F)cc2)c1 37067741 CYNOZQBGQQHPDM-UHFFFAOYSA-N 319.298 5.189 0 40 DKAB Cc1cc(C)c(NC(=O)N[C@H](C)c2cccc(Cl)c2)c(C)c1 40095812 XDDUFXYROGYSSE-CQSZACIVSA-N 316.832 5.148 0 40 DKAB Clc1cc(Cl)c2ccccc2c1OCC[C@H]1CCCCN1 42770317 WSRCWVIUOYMSLG-GFCCVEGCSA-N 324.251 5.058 0 40 DKAB Cc1cc(N)c2oc(-c3cccc4c(Cl)cccc34)nc2c1 70461441 OVYVUUJWEJNKRZ-UHFFFAOYSA-N 308.768 5.192 0 40 DKAB Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)/C=C/c1ccccc1 1448280 BJLIPZTVMPGENJ-HVJHFUJKSA-N 319.448 5.327 0 40 DKAB c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2)cc1 1580980 YAVCXSHORWKJQQ-UHFFFAOYSA-N 306.408 6.688 0 40 DKAB in-vitro CCCCc1ccc(NC(=O)c2cc3cc(OC)ccc3o2)cc1 6654180 YPMRXUACDJHYDU-UHFFFAOYSA-N 323.392 5.036 0 40 DKAB Cc1cc(C)cc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 13788785 LGWHUGHWXIDZKN-UHFFFAOYSA-N 324.371 5.131 0 40 DKAB CCc1ccccc1NC(=S)Nc1cccc(Cl)c1C 13789110 VHLDHQVJBBZKBK-UHFFFAOYSA-N 304.846 5.020 0 40 DKAB C[C@@H](c1cccs1)N(C)Cn1c(=S)sc2ccccc21 24602625 LUFJYBMSSNOLNZ-NSHDSACASA-N 320.508 5.144 0 40 DKAB CCc1ccc2nc(-c3cc(Cl)cc(Cl)c3N)sc2c1 62720013 KIJFWJWLEKFANH-UHFFFAOYSA-N 323.248 5.415 0 40 DKAB Cc1cccc(NC(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)c1 80344035 MCGPCYDPBNHLAD-HZPDHXFCSA-N 320.219 5.044 0 40 DKAB O=C([C@H]1C[C@@H]2CC[C@@]13CC=CC[C@@H]23)[C@@H]1C[C@@H]2CC[C@]13CC=CC[C@H]23 103843280 RUYQPELUFWGKPT-INKSBJOGSA-N 322.492 5.321 0 40 DKAB CCC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927865 CTFZTEDAUHSZSC-QYLGYJGISA-N 316.529 5.726 0 40 DKAB O=C(Sc1nc2cc(Cl)ccc2o1)c1ccccc1Cl 1390814 KNISGDBZJQDIAJ-UHFFFAOYSA-N 324.188 5.067 0 40 DKAB O=C(NC1CCCCCCCCCCC1)c1ccccc1Cl 4694395 MNBWGXNMEKUUDI-UHFFFAOYSA-N 321.892 5.743 0 40 DKAB CCOc1ccc2ccccc2c1CNC(C)(C)CC(C)(C)C 7521381 PHKTYJZTANMENO-UHFFFAOYSA-N 313.485 5.543 0 40 DKAB Cc1c(Cl)cccc1NC(=S)Nc1cccc(C(C)C)c1 16243487 DKOGDMUIJUFBSY-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB CC[C@H]1CC[C@H](C2CCC(c3ccc(C)c(F)c3F)CC2)CC1 584578759 GDXLAJNVPUQWRF-MJYONLJCSA-N 320.467 6.763 0 40 DKAB Cc1ccc2oc(=O)cc(-c3oc4ccc(Cl)cc4c3C)c2c1 541803 FBIIXHREOKBCHX-UHFFFAOYSA-N 324.763 5.476 0 40 DKAB biogenic CCCCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1C 2138834 IMDLCUATNBRPTN-UHFFFAOYSA-N 321.424 5.057 0 40 DKAB Clc1ccc(-c2cc(CSCc3ccccc3)on2)cc1 5947165 PSPWXAMTFIPNAP-UHFFFAOYSA-N 315.825 5.428 0 40 DKAB COc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1Cl 7539529 XFMWQNWTXNGAED-UHFFFAOYSA-N 319.832 5.031 0 40 DKAB O=[S@](Cc1ccc(Cl)s1)Cc1cccc2ccccc12 78290492 DILLEHANCDQBHU-HXUWFJFHSA-N 320.866 5.004 0 40 DKAB CCc1ccccc1NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 1006462 ALQBIVCVIVBKSZ-INIZCTEOSA-N 309.453 5.190 0 40 DKAB Cc1ccc2c(c1C)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl 4912377 TVQVUPQXBLWWGH-AWEZNQCLSA-N 320.219 5.084 0 40 DKAB CCCCCCNC(=O)Nc1ccc(C(F)(F)F)cc1Cl 16637999 QXXKVYDDZLUUAY-UHFFFAOYSA-N 322.758 5.061 0 40 DKAB CCCCc1oc2ccccc2c1C(=O)c1ccc(OC)cc1 33607307 ZECBGDFBAKHQFF-UHFFFAOYSA-N 308.377 5.015 0 40 DKAB CCCCCN(/C=C\c1cc(Cl)ccc1OC)CCCCC 104321159 DZWPNAUIQMNDCZ-QINSGFPZSA-N 323.908 6.002 0 40 DKAB O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1 65249 NWPWGORXCFKYJH-UHFFFAOYSA-N 324.383 5.019 0 40 DKAB Cc1ccc2nc(-c3c(Cl)cc(C)c(N)c3Cl)oc2c1 569861 ZIBVIGGADINXLE-UHFFFAOYSA-N 307.180 5.001 0 40 DKAB C[C@H](c1ccccc1)n1c(Cc2ccccc2)nc2ccccc21 1473070 VZMKXVPGPDYAKK-QGZVFWFLSA-N 312.416 5.236 0 40 DKAB CCCc1ccc(-c2nnc(-c3ccc(Cl)cc3)s2)cc1 2280790 QMECRSATSGCJPT-UHFFFAOYSA-N 314.841 5.478 0 40 DKAB C[C@@H](c1ccccc1)[C@H](c1ccccc1)[S@@](=O)c1ccccc1 3132672 RMVOZLOQJXBSQX-AMHTUMDSSA-N 320.457 5.339 0 40 DKAB Cc1cc(C(C)(C)C)ccc1OC(=O)c1ccc(Cl)cc1 3332798 HWDFCRQYUNFJFN-UHFFFAOYSA-N 302.801 5.165 0 40 DKAB CC(=O)C[C@@H](c1ccccc1)C1c2ccccc2-c2ccccc21 4851969 LCGAZWAPCADLSW-QFIPXVFZSA-N 312.412 5.562 0 40 DKAB C[C@@H](SCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 7603262 MQZDLARCARUUTP-OAHLLOKOSA-N 321.445 5.100 0 40 DKAB CC(C)CC[C@]1(CCNc2cncs2)CCO[C@H](C(C)C)C1 9530819 DNZDRUHUVDQIBL-WMZOPIPTSA-N 324.534 5.203 0 40 DKAB Clc1ccc2oc(-c3ccc4c(c3)-c3ccccc3C4)nc2c1 216773683 KDZTTZASLADFTJ-UHFFFAOYSA-N 317.775 5.719 0 40 DKAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@H]1CC(F)(F)C2 257346134 RRNYLJMGACOQAW-BHJSCHTGSA-N 310.428 5.234 0 40 DKAB Cc1ccc(-c2nc3cccc(C)n3c2NC2CCCCC2)cc1 319871 DETBXMJBIUQUTA-UHFFFAOYSA-N 319.452 5.363 0 40 DKAB C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=C1 1664288 RMDLUIZGEHWDEJ-UPVQGACJSA-N 308.424 6.207 0 40 DKAB C[C@@H](CCCCCCCCCCC(=O)c1ccccc1)C(=O)O 5368216 DJNKLTGXHWPZKA-KRWDZBQOSA-N 318.457 5.491 0 40 DKAB CC(C)c1ccc(OCc2ccccc2Br)cc1 70238295 RFSJVKNHVHQKJL-UHFFFAOYSA-N 305.215 5.152 0 40 DKAB O=C(CCc1cccc2ccccc12)NC1CCCCCCC1 222670172 XLFUSEXKMFZCGV-UHFFFAOYSA-N 309.453 5.002 0 40 DKAB Cc1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1C 225870828 CPGLOHWKVFVLQE-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1ccc([C@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1 134996 CSJNSKKAVXQUEZ-HXUWFJFHSA-N 319.429 5.946 0 40 DKAB Clc1ccc2nc(-c3ccccc3)c(NC3CCCC3)n2c1 417116 CDGMGVGRYUGVFW-UHFFFAOYSA-N 311.816 5.009 0 40 DKAB c1ccc(Nc2cccc3c(Nc4ccccc4)cccc23)cc1 1608817 GEHFKQUFZVTGAM-UHFFFAOYSA-N 310.400 6.327 0 40 DKAB CCN(CC)C[C@H](C)N1c2ccccc2Sc2ccccc21 5333448 MIZXBSCGYUXXLJ-HNNXBMFYSA-N 312.482 5.020 0 40 DKAB CCOc1ccc2ccccc2c1C(=O)Nc1c(C)cccc1C 8382755 HYABGJCOXIHVOQ-UHFFFAOYSA-N 319.404 5.108 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=S)Nc1ccc(F)cc1 13793565 HYJXNAUYCFPTGM-GFCCVEGCSA-N 302.418 5.148 0 40 DKAB CNc1c(Cl)cc(/C=C2/C=Cc3ccccc32)cc1Cl 17430947 WTUYNYKXRZHNBX-JYRVWZFOSA-N 302.204 5.603 0 40 DKAB Clc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1Cl 20158547 OSIJGZKSDXNYEB-UHFFFAOYSA-N 324.251 5.676 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)Cc1ccc2c(c1)CCCC2 23224131 ITZRHYWFOOPUMJ-UHFFFAOYSA-N 321.464 5.178 0 40 DKAB COc1ccc(-c2csc(Nc3cc(C)ccc3C)n2)cc1 67192490 TUPIHXIHJGDQJQ-UHFFFAOYSA-N 310.422 5.179 0 40 DKAB Cc1ccc(CCC(=O)Nc2ccc3ccccc3c2)cc1C 224786887 FSMRNYRFLKUTTJ-UHFFFAOYSA-N 303.405 5.028 0 40 DKAB CCCC[C@@H](CC)C(=O)c1cc(OC)c(Cl)cc1Cl 575361528 OZEFHKPXCXDYRO-SNVBAGLBSA-N 303.229 5.401 0 40 DKAB OCc1cc(Cl)c(Cl)cc1Sc1ccc(Cl)cc1 346419 SBPFZXWQWDQTCC-UHFFFAOYSA-N 319.640 5.290 0 40 DKAB CC(C)C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 1004835 IPUUGYZRTVRGSD-JOCHJYFZSA-N 321.464 5.164 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1c(C(C)C)cccc1C(C)C 2069657 SJVVLBZQGOQLRI-INIZCTEOSA-N 303.490 6.088 0 40 DKAB CCc1ccc2c(c1)c1nc(C)sc1n2CCc1ccccc1 2221099 QNCWHBPCKRJJBQ-UHFFFAOYSA-N 320.461 5.365 0 40 DKAB O=C1c2ccccc2C2=C[C@H](c3ccccc3)C3=C(CCCC3)N12 4024535 PFOLYIMFQYLPQQ-LJQANCHMSA-N 313.400 5.109 0 40 DKAB biogenic Cc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1 4136444 RPKNACRNFMQMPD-OUKQBFOZSA-N 314.388 5.156 0 40 DKAB CCc1ccccc1Nc1nc(-c2ccc(C(C)C)cc2)cs1 4599504 RHKBUAOWYIUIAT-UHFFFAOYSA-N 322.477 6.240 0 40 DKAB COc1ccc(/C=C/c2nc3ccccc3n2CCC(C)C)cc1 5545425 RCTPFERKWGUGCJ-JLHYYAGUSA-N 320.436 5.261 0 40 DKAB Cc1cccc(C(C)C)c1NC(=S)Nc1ccc(F)cc1 6968500 DWUQJWSNCYXDNC-UHFFFAOYSA-N 302.418 5.066 0 40 DKAB C[C@@H](NC(=O)c1cc2ccccc2s1)c1cc2ccccc2o1 12930282 LUSHWSRJBRLPJF-GFCCVEGCSA-N 321.401 5.139 0 40 DKAB CC(C)(C)Oc1ccc(N([Si](C)(C)C)[Si](C)(C)C)cc1 219785003 VXAGBNZOXSOPPB-UHFFFAOYSA-N 309.602 5.340 0 40 DKAB Cc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)c(C)c1 225343924 RKVSQVUEOUQVQQ-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB S=c1sc2c(s1)S[C@H]1c3ccccc3C[C@@H]1S2 32524 LSWOMCSQNWUWRK-IUCAKERBSA-N 312.531 5.403 0 40 DKAB CCC(=O)Nc1ccc(-c2nc3cc([C@@H](C)CC)ccc3o2)cc1 514849 CQGCRXDXKSSZCY-ZDUSSCGKSA-N 322.408 5.357 0 40 DKAB Cc1ccc([C@@H]2N=C(O)c3c(-c4ccccc4)csc3N2)cc1 4571813 NLGZSTSAVJRLAA-QGZVFWFLSA-N 320.417 5.152 0 40 DKAB CC(C)CNC(=S)N(c1ccccc1)c1cccc(Cl)c1 16575288 MKWJATLHTDUQQI-UHFFFAOYSA-N 318.873 5.009 0 40 DKAB Cc1ccc2nc(C(c3ccccc3)c3ccccc3)sc2c1 73635062 ZICJQHQVNQWIMP-UHFFFAOYSA-N 315.441 5.785 0 40 DKAB CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)ccc1N2 204679812 HBSAXNFOMGOADF-UHFFFAOYSA-N 321.508 6.665 0 40 DKAB Clc1ccc(SCc2cc(-c3ccccc3)on2)cc1 1398576 HFOQXGJBWYILPQ-UHFFFAOYSA-N 301.798 5.287 0 40 DKAB FC(F)=C(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F 1857362 LFSYQUUNMYJBLK-UHFFFAOYSA-N 318.672 6.177 0 40 DKAB CCOc1ccc(-c2ccc(-c3ccc(OC)cc3)c(F)c2)cc1 2049173 KHLDESLYZIDRTO-UHFFFAOYSA-N 322.379 5.567 0 40 DKAB CC[C@@H](C)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 6713231 OJIWHVGWEOZPGK-GFCCVEGCSA-N 318.873 5.662 0 40 DKAB Cc1cc(C)c(NC(=S)Nc2ccc(Cl)cc2)c(C)c1 13788876 CRRDYCSYIMTNLF-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB Cc1ccc(C)c(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 48544531 LGDRNWWEUXIQKC-ACCUITESSA-N 317.388 5.215 0 40 DKAB Cc1ccc(C23C[C@@H]4C[C@H](CC(CN5CCCCC5)(C4)C2)C3)cc1 100495777 LNLUNHMRLCSDEC-FDIHYXAFSA-N 323.524 5.319 0 40 DKAB CCCC(CCC)C(=O)c1ccc(Br)cc1Cl 575362168 KLFWKEDBPWKXGL-UHFFFAOYSA-N 317.654 5.502 0 40 DKAB Cc1cc(Oc2cccc(C(F)(F)F)c2)nc2ccccc12 1389620 CFHMWLLNVUUQNM-UHFFFAOYSA-N 303.283 5.354 0 40 DKAB Cc1ccc(N[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 1634232 OKDKHOBYMXHNMN-FQEVSTJZSA-N 301.389 5.031 0 40 DKAB C1=C(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)CC1 1730342 GQRZFPGQKQZXCF-BJKOFHAPSA-N 310.440 6.431 0 40 DKAB Cc1c([C@@H]2CCSc3ccccc3N2)sc2ccccc12 5552349 JDYSYXHOCWYBBL-HNNXBMFYSA-N 311.475 5.859 0 40 DKAB Clc1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1 6242556 XEPVJFXIGIIQCM-UHFFFAOYSA-N 322.751 5.336 0 40 DKAB CCN(CC)c1ccc(NC(=O)CCC2CCCCC2)c(C)c1 8382821 JGAJVNVJXMQNMW-UHFFFAOYSA-N 316.489 5.140 0 40 DKAB Cc1cc(C)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)c(C)c1 10335719 NNYKVVJLCSGERA-UHFFFAOYSA-N 323.480 5.481 0 40 DKAB Cc1ccc(O)c(-c2cc(-c3ccccc3)c3ccccc3n2)c1 12547112 LHYADCUMEVENRM-UHFFFAOYSA-N 311.384 5.583 0 40 DKAB Fc1ccc(NC(=S)Nc2ccccc2-c2ccccc2)cc1 13841465 JPKQKROLCFABCS-UHFFFAOYSA-N 322.408 5.302 0 40 DKAB Cc1ccc(-c2cc(-c3ccc(C)cc3)n(C3CCCC3)n2)cc1 17054026 STNQWMVOQZSQIJ-UHFFFAOYSA-N 316.448 5.949 0 40 DKAB CCCCC/C=C/C/C=C/C[C@@H](O)/C=C/C=C/CCCC(=O)O 33838804 KATOYYZUTNAWSA-QSZWASLHSA-N 320.473 5.188 0 40 DKAB Cc1cccc(C)c1/C=C/C1CCN(Cc2ccccc2)CC1 34151309 VVFXYNZQEHKQIT-VAWYXSNFSA-N 305.465 5.229 0 40 DKAB CCC[C@@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 3432719 NAFCRKQZYIPDST-MRXNPFEDSA-N 301.817 5.171 0 40 DKAB CCCC[C@@H](CC)CC[C@H](C)OC(=O)CCC1CCCCC1 4415974 OGZODWAOHSGYGP-ZWKOTPCHSA-N 310.522 6.275 0 40 DKAB O=C(Nc1ccccc1)O[C@H]1CCCC[C@H]1c1cccs1 4717138 DKLDAZVHMVWBFR-CABCVRRESA-N 301.411 5.023 0 40 DKAB CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)O 5962584 RLCKHJSFHOZMDR-QRVBRYPASA-N 312.538 6.536 0 40 DKAB endogenous,in-man CCCCn1c(NCc2ccccc2Cl)nc2ccccc21 20807555 FWRJMYULRFAEKZ-UHFFFAOYSA-N 313.832 5.102 0 40 DKAB CCSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1C 44086764 KGJNNOJNAFEYJS-UHFFFAOYSA-N 308.450 5.268 0 40 DKAB CCc1ccc2oc(Nc3nc4ccc(C)cc4s3)nc2c1 57352867 IDXPIEHDYFCYBE-UHFFFAOYSA-N 309.394 5.052 0 40 DKAB Clc1ccc2c(-c3ccccc3)cc(-c3ccccn3)nc2c1 79098406 HILNDWNTABYZAO-UHFFFAOYSA-N 316.791 5.617 0 40 DKAB Brc1ccc2oc(-c3cccc4ccccc34)cc2c1 216943946 GTLFLKJBOYXLET-UHFFFAOYSA-N 323.189 6.016 0 40 DKAB O[C@H](c1ccc(Cl)cc1)c1ccc2c(c1)oc1ccccc12 226296668 BTRZEYKURZSSCA-LJQANCHMSA-N 308.764 5.321 0 40 DKAB Cc1cccc(Nc2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)c1 3290706 HMRMAJWROMZVKB-GFCCVEGCSA-N 323.465 5.177 0 40 DKAB Cc1cccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1 3904626 YEAYPITWZYOGPF-CCEZHUSRSA-N 324.427 5.563 0 40 DKAB CCCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1 4951515 OTAPUQKTVORNMQ-VXPUYCOJSA-N 308.450 5.167 0 40 DKAB COc1ccc(Nc2nc(-c3ccc(Cl)s3)cs2)cc1 7736595 ZHCODKSWVNNPDS-UHFFFAOYSA-N 322.842 5.277 0 40 DKAB Cc1ccc(NC(=S)Nc2cccc(C)c2C)cc1Cl 13788664 NVLNIVKYEPNNEO-UHFFFAOYSA-N 304.846 5.074 0 40 DKAB CC(C)Oc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 14664062 HDBQMKWLPJAPMW-UHFFFAOYSA-N 324.207 5.033 0 40 DKAB CC[C@H](C)c1ccccc1O[C@H](CC)CNC1CCCCC1 19737928 LZOMMCGEERXUJD-FUHWJXTLSA-N 303.490 5.280 0 40 DKAB Clc1ccc(-c2cc(Cl)nc(-c3ccccc3)n2)cc1 78401154 AMIWORWNWXAMJA-UHFFFAOYSA-N 301.176 5.117 0 40 DKAB CC(C)CCC[C@]1(C)Oc2c(O)cccc2[C@@H]2O[C@H](C)CC[C@H]21 257325947 WVCJZCALADPXAE-BIJSTVTOSA-N 318.457 5.226 0 40 DKAB Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C 43054 SIVMGFPBZCEAIB-UHFFFAOYSA-N 315.825 5.424 0 40 DKAB O=C(Nc1ccc(Cl)cc1)Nc1ccc2c3c(cccc13)CC2 238315 NOUWMCXQHWKMTE-UHFFFAOYSA-N 322.795 5.236 0 40 DKAB CCCCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1 3894479 LKKIVOSMYMTVNC-UHFFFAOYSA-N 319.404 5.271 0 40 DKAB Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc1 3898221 GDBZFBSFHRVCHG-QFIPXVFZSA-N 312.416 5.351 0 40 DKAB Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2ccccc21 7343460 PGTWBMVJUQEMBA-UHFFFAOYSA-N 323.248 5.172 0 40 DKAB Cc1ccc([C@@H]2[C@@H](C)CCCN2C(=O)Nc2cccc(C)c2)cc1 84148738 VLHHVZIRTSSXEN-PXNSSMCTSA-N 322.452 5.309 0 40 DKAB C[C@H]1CCC[C@@H](C)N1Cc1ccc2oc(-c3ccccc3)nc2c1 216789174 IOMMUDRVBGGJGC-IYBDPMFKSA-N 320.436 5.258 0 40 DKAB Cc1cc(C)c2[nH]c(C(c3ccccc3)c3ccccc3)nc2c1 226236487 SHGNUTKMHJQUSN-UHFFFAOYSA-N 312.416 5.360 0 40 DKAB C[C@H]1CC[C@H]2[C@H](O1)c1cccc(-c3ccccc3)c1OC2(C)C 257278106 OAUOAQABSRGOMS-ADLFWFRXSA-N 308.421 5.381 0 40 DKAB N[C@@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1 1554770574 BLAZRDVQEKZTCJ-ZDUSSCGKSA-N 320.141 5.060 0 40 DKAB CCCCCC1CCC(c2nc(Cc3ccccc3)no2)CC1 3012097 KWGAOPWCDMOBFM-UHFFFAOYSA-N 312.457 5.515 0 40 DKAB CCCOc1cccc(C(=O)Nc2ccccc2[C@H](C)CC)c1 3388225 BIVKEXRCVCCXPS-OAHLLOKOSA-N 311.425 5.241 0 40 DKAB CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc(Cl)cc2)cc1 4659269 DOYBYBQAJTUZDN-AWEZNQCLSA-N 316.828 5.248 0 40 DKAB CCn1c(SCc2cccc3ccccc23)nc2ccccc21 6566901 WPBRPLGHIANDJY-UHFFFAOYSA-N 318.445 5.502 0 40 DKAB CC(C)C1=CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 6762148 DSDBOHXSFSNRFF-HNBVOPMISA-N 302.458 5.206 0 40 DKAB c1ccc2c(CCCCc3nccc4ccccc34)nccc2c1 13281567 AMOWKEXWAVSEQM-UHFFFAOYSA-N 312.416 5.348 0 40 DKAB CC[C@@H](NC(=S)Nc1ccccc1Cl)c1ccc(C)cc1 13931670 BHXTYPXZJAGMNN-OAHLLOKOSA-N 318.873 5.086 0 40 DKAB CCCCOc1ccccc1C(=O)Nc1cccc2ccccc12 14031939 HLGKSFAQBSHGJG-UHFFFAOYSA-N 319.404 5.271 0 40 DKAB CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1Cl 106979998 KDIJGGMYLUULSQ-UHFFFAOYSA-N 314.187 5.143 0 40 DKAB Cc1ccc(C)c(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c1 107942848 MDMMACJNSLGMNI-UHFFFAOYSA-N 319.404 5.433 0 40 DKAB O=C1CCCC[C@@H]1[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 386590 OIDUARCVRKPECP-HKUYNNGSSA-N 313.828 5.253 0 40 DKAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(C(C)(C)C)cc1 5756063 HEEUCRJSAVVQKR-UHFFFAOYSA-N 309.453 5.668 0 40 DKAB S=C(Nc1ccccc1)n1c2ccccc2c2ccccc21 16490120 GZQREJYWBPPERJ-UHFFFAOYSA-N 302.402 5.040 0 40 DKAB c1ccc(-c2nc(CSc3nc4ccccc4s3)co2)cc1 21369668 QXDSZTXAMYRYAG-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CC(C)(C)CC(C)(C)c1ccc(OCC[C@H]2CCCNC2)cc1 42773159 KMWRELVQDAYCQH-QGZVFWFLSA-N 317.517 5.169 0 40 DKAB CC(C)=C1OC(=O)C(C)(C)[C@@H]2c3ccccc3-c3ccccc3N12 71789344 WRMRLYCTFXTCIQ-SFHVURJKSA-N 319.404 5.049 0 40 DKAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118914999 QJHPWKSKVITBLP-BPSSIEEOSA-N 302.502 5.624 0 40 DKAB CC[C@H](C)c1ccc(NC(=O)c2cc3cccc(OC)c3o2)cc1 408567338 CYOJSKILKCHFCC-ZDUSSCGKSA-N 323.392 5.207 0 40 DKAB C[C@@H](CC(=O)c1ccc(C(F)(F)F)c(Cl)c1)CC(C)(C)C 575360818 OSAMXEZUXPVIRS-JTQLQIEISA-N 320.782 6.004 0 40 DKAB O=C(CCC1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl 376491 WNQKMEOZQFHXTL-UHFFFAOYSA-N 319.754 5.268 0 40 DKAB O=C(Nc1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 1006338 GCWIUFIWDMBRNO-UHFFFAOYSA-N 323.395 5.759 0 40 DKAB Nc1cc(N)c(/C=C/c2ccccc2)cc1/C=C/c1ccccc1 3845216 VDEYGRXYOZLGFR-PHEQNACWSA-N 312.416 5.192 0 40 DKAB Cc1ccc(-c2cnc3cc(-c4ccc(Cl)cc4)nn3c2)cc1 4038465 XTRRGRUQCZPSJS-UHFFFAOYSA-N 319.795 5.025 0 40 DKAB CC[C@@H](C)P(=O)(O[C@@H](C)CC(C)C)O[C@H](C)CC(C)C 4800444 GLJUDPKJNVSEFN-DQNOFRGOSA-N 306.427 5.880 0 40 DKAB COc1ccc(-c2nc(-c3sccc3C)sc2C)cc1 28334456 XVOIFWLHHAWRKY-UHFFFAOYSA-N 301.436 5.164 0 40 DKAB CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C(=O)O)[C@]2(C)CCc1ccoc1 28539634 KQFDQVMJLKUUDA-ZULIPRJHSA-N 316.441 5.076 0 40 DKAB biogenic,in-vitro CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(Cl)cc1)C2 35193786 SGWSIGFLUHZPJZ-ZLENFMNRSA-N 307.821 5.103 0 40 DKAB Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1C 223163154 XNYPPXFZDYHOLD-UHFFFAOYSA-N 322.235 5.182 0 40 DKAB Cc1ccc(CSCC(=O)Nc2ccc3ccccc3c2)cc1 354520 QQUSOYCCTVOOPK-UHFFFAOYSA-N 321.445 5.020 0 40 DKAB Cc1cccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1C 1006420 ZYFCTTPVDNKZSN-KRWDZBQOSA-N 309.453 5.244 0 40 DKAB Cc1cc2ccccc2n1-c1ncc(C(F)(F)F)cc1Cl 1397490 UDKQMOCCHHQQJN-UHFFFAOYSA-N 310.706 5.006 0 40 DKAB CCCCCn1c2ccc(C(C)=O)cc2c2cc(C(C)=O)ccc21 2290583 ONKOWYDIQMQTBF-UHFFFAOYSA-N 321.420 5.390 0 40 DKAB CCOC(=O)c1csc(-c2ccccc2)c1Cc1ccccc1 3010349 BQPCJYSIYWPUOB-UHFFFAOYSA-N 322.429 5.183 0 40 DKAB CC(=C/c1ccccc1)/C=C/c1nc(-c2ccc(F)cc2)cs1 3266487 SMECKKAYNPOLJQ-HMHGSNSKSA-N 321.420 6.066 0 40 DKAB Cc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)cc1 4713073 YEDXRMOFVABOBD-UHFFFAOYSA-N 310.400 5.719 0 40 DKAB C(CCCCCN1CCCCC1)CCCCN1CCCCC1 5566875 GDQWFWJIDPRNOD-UHFFFAOYSA-N 308.554 5.079 0 40 DKAB Cc1c(C(=O)Nc2ccc(Cl)cc2)sc2ccccc12 7402345 SIMFBEJVVCBWNV-UHFFFAOYSA-N 301.798 5.115 0 40 DKAB O=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1Cl 8377159 STSOJRGBIDOIKZ-UHFFFAOYSA-N 313.228 5.005 0 40 DKAB CC(C)=CCC/C(C)=C\CC/C(C)=C\CSc1ncn[nH]1 31261632 QFXNCKFWHATRCH-GNVOFHRKSA-N 305.491 5.316 0 40 DKAB Cc1ccc(C)c(NCc2ccc(OCc3ccccc3)cc2)c1 381618025 KHYWVQGRHVKKGX-UHFFFAOYSA-N 317.432 5.495 0 40 DKAB O=C(CCC1CCCC1)c1cc(C(F)(F)F)ccc1Cl 382642268 PVVANMQVKIWQKQ-UHFFFAOYSA-N 304.739 5.512 0 40 DKAB CC(C)(C)c1ccc(C(=S)NCc2ccccc2Cl)cc1 408576971 ZEZIENQZAYQLAE-UHFFFAOYSA-N 317.885 5.103 0 40 DKAB CCCC(CCC)C(=O)c1ccc(OC(F)(F)F)c(F)c1 575360909 RVEMEOTXXICBGR-UHFFFAOYSA-N 306.299 5.123 0 40 DKAB CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2ccc(Cl)cn12 320251 SGOXNTSNRZCJCJ-UHFFFAOYSA-N 317.795 5.004 0 40 DKAB Clc1ccc(Nc2ncnc3cc(Cl)ccc23)c(Cl)c1 1387046 WEBQHRVRQKXSBS-UHFFFAOYSA-N 324.598 5.334 0 40 DKAB FC(F)(F)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1607049 FJSRPVWDOJSWBX-UHFFFAOYSA-N 305.126 5.688 0 40 DKAB O=C(c1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 1712911 HLBCLHCYHSKNNR-UHFFFAOYSA-N 308.764 5.363 0 40 DKAB Clc1cccc(Cn2c(-c3cccs3)nc3ccccc32)c1 12360421 YDGXONOSXIOZKE-UHFFFAOYSA-N 324.836 5.467 0 40 DKAB c1ccc(Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 348402 VEIYBKXRSKDYON-UHFFFAOYSA-N 323.399 5.554 0 40 DKAB Nc1ccc(Cl)c(-c2nc3cc(Cl)cc(Cl)c3o2)c1 570062 YJTCSTZXJGDTOO-UHFFFAOYSA-N 313.571 5.037 0 40 DKAB CC(C)C1=CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 6762150 DSDBOHXSFSNRFF-PIKOESSRSA-N 302.458 5.206 0 40 DKAB CCc1ccc(CCC(=O)Nc2c(C)cccc2C(C)C)cc1 10338473 AQMOEIZYQZMVOR-UHFFFAOYSA-N 309.453 5.252 0 40 DKAB CC(C)(C)[C@H]1CCc2c(sc3[nH]c(C4CC4)nc(=S)c23)C1 13535047 YXBCODPSGYAUQL-JTQLQIEISA-N 318.511 5.382 0 40 DKAB O=C(NCCC1=CCCCC1)c1sccc1-c1ccccc1 32958760 XYRMPEHHUHBVSE-UHFFFAOYSA-N 311.450 5.035 0 40 DKAB Cc1ccc(Cl)cc1NC(=S)Nc1cccc(C(C)C)c1 71760754 QCSGMJKSSQZPIJ-UHFFFAOYSA-N 318.873 5.581 0 40 DKAB CC(C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118925972 DNZQBSNBDJVQIN-YRCTWBNTSA-N 316.529 5.582 0 40 DKAB O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1Cl 141112 WBTZCQPDWMPMTD-UHFFFAOYSA-N 323.779 5.385 0 40 DKAB FC(F)(F)c1ccc(-c2ccccc2Br)cc1 2529867 ISNRIDMBTQIKJT-UHFFFAOYSA-N 301.105 5.135 0 40 DKAB CCCCCNc1nc(-c2ccc(Cl)cc2Cl)cs1 3440539 JJIXEMSYNYPVRL-UHFFFAOYSA-N 315.269 5.719 0 40 DKAB CCc1c(C)ccc2c1CC[C@@H]1[C@@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846835 CUMSYFYSEMGAHO-UWEUENHESA-N 312.497 5.165 0 40 DKAB CCCC[C@@H](CC)C(=O)Nc1ccccc1Oc1ccccc1 4666256 DPLUFPPWDYGXNB-MRXNPFEDSA-N 311.425 5.634 0 40 DKAB Clc1ccc2ccccc2c1/C=C\c1nc2ccccc2[nH]1 4880477 KEXUMMAICLUDNL-BENRWUELSA-N 304.780 5.540 0 40 DKAB Cc1ccc(NC(=S)N[C@@H](CC(C)C)c2ccccc2)cc1 8085043 MCMOCGJKMJGWND-SFHVURJKSA-N 312.482 5.069 0 40 DKAB CCc1cccc(CC)c1NC(=O)C1(c2ccccc2)CCCC1 96652216 JRPYHKNNMUOCID-UHFFFAOYSA-N 321.464 5.262 0 40 DKAB C[C@H]1C[C@]2(C)C=C3C[C@@H](C)CC4=C3[C@@](C1)(C2)Nc1ccccc14 102632032 IIDFHBKXXCSCAY-SNINSWTHSA-N 305.465 5.801 0 40 DKAB CCCC[C@@H](CC)C(=O)c1ccc(-c2ccc(CCC)cc2)cc1 575358917 JXGLXJGLSYPQLS-LJQANCHMSA-N 322.492 6.705 0 40 DKAB c1csc(-c2nnc(CSc3ccc4ccccc4c3)o2)c1 3355140 CDSHWSPOCLXQKW-UHFFFAOYSA-N 324.430 5.244 0 40 DKAB CCCC[C@H](CC)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 5793162 WCAPKGGLNRHZII-VIFPVBQESA-N 322.663 5.802 0 40 DKAB Cc1ccc(C)c(-c2cc(-c3ccccc3)c3ccccc3n2)c1 7847083 BGRLBTUILMRQLB-UHFFFAOYSA-N 309.412 6.186 0 40 DKAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccccc2Cl)c1 13931185 LRBQDQFQJQJXGU-ZDUSSCGKSA-N 318.873 5.004 0 40 DKAB CCc1ccc2oc(C(=O)Nc3c(C)cccc3C)c(C)c2c1 28403078 GXIIBXVMGUWPMT-UHFFFAOYSA-N 307.393 5.173 0 40 DKAB O=C(CC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 95630232 BSYFDFPTOXRGMP-UHFFFAOYSA-N 324.379 5.449 0 40 DKAB CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C 118927841 ZUNXDIXNYBODNR-GCOKGBOCSA-N 302.502 5.336 0 40 DKAB CC[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257346077 QFAZPEDTIVADJB-QZBQPBHFSA-N 304.518 5.416 0 40 DKAB CCC(CC)CNC(=O)c1cc2sc3ccccc3c2s1 3188600 UXERHHSVXKXUIH-UHFFFAOYSA-N 317.479 5.282 0 40 DKAB Clc1cccc(CSc2ncc(-c3ccccc3)[nH]2)c1 8770008 IIWVCDNGFWEOCF-UHFFFAOYSA-N 300.814 5.022 0 40 DKAB Cc1ccc(NC(=O)CCc2ccc(-c3ccc(C)cc3)o2)cc1 11690410 WKFJKXIUPWVZTK-UHFFFAOYSA-N 319.404 5.135 0 40 DKAB CC[C@@H](C)c1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 14630411 ZIQJOTKYPHGXJF-LLVKDONJSA-N 309.331 5.593 0 40 DKAB Cc1c(C(=O)Nc2ccc3ncccc3c2)sc2ccccc12 58329091 UQSAGMUWJWUSEQ-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CCCn1c(C)c(CNC(C)C)c2cc(O[C@@H](C)CC)ccc21 223770929 LBSBWAXNPRBAHE-HNNXBMFYSA-N 316.489 5.035 0 40 DKAB Cc1c(C(=O)CCc2ccccc2)cccc1-c1ccccc1 575358267 FDHBYLDQINMPJJ-UHFFFAOYSA-N 300.401 5.478 0 40 DKAB COc1ccc(Br)c(-c2ccc3ccccc3c2)c1 585656324 BMODPBBEJMZHOO-UHFFFAOYSA-N 313.194 5.278 0 40 DKAB CC1CCC(C(=O)[C@H]2CCCC[C@H]2CC2CCCCC2)CC1 1579186 ICYZFOKXGOIZSE-QUDVFMAMSA-N 304.518 6.159 0 40 DKAB Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@H]23)c(C)c1 3060870 VNWXMAQEDSQWPX-KFFBHGGXSA-N 323.480 5.571 0 40 DKAB Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1 5740659 DYVCOAWQHUXDNI-UHFFFAOYSA-N 321.423 6.391 0 40 DKAB Brc1cccc2nc(/C=C/c3ccccc3)ccc12 17021257 HTIQKTRJUNMVAX-MDZDMXLPSA-N 310.194 5.168 0 40 DKAB CCCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 551674 HMIJLLTYFWXTKC-UHFFFAOYSA-N 319.235 5.344 0 40 DKAB Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1C 1006287 PXVTXOQKXMXBLM-UHFFFAOYSA-N 301.389 5.223 0 40 DKAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2Cl)c(C)c1 2517511 QEQUBQLAHWRISW-UHFFFAOYSA-N 307.220 5.426 0 40 DKAB C[C@H]1CCCN(C2=Nc3c(Cl)cc(Cl)c4cccc2c34)C1 3244404 YYZSFDWQQFZPPQ-JTQLQIEISA-N 319.235 5.270 0 40 DKAB CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO 5195402 SUWYPNNPLSRNPS-NRLZUMFYSA-N 306.490 5.097 0 40 DKAB in-vitro CC1(C)Cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2O1 10299611 IXAUEVZCZRSTDM-UHFFFAOYSA-N 322.235 5.319 0 40 DKAB Clc1ccc(NCc2cccc3ccccc23)c(Cl)c1 21516448 GUJUKDOKWKBUJO-UHFFFAOYSA-N 302.204 5.759 0 40 DKAB Brc1cccc2c(-c3nc4ccccc4[nH]3)cccc12 73639191 PLLSIECTNOKISC-UHFFFAOYSA-N 323.193 5.146 0 40 DKAB CN(C)[C@@H]1CCC/C=C(\c2ccccc2)C[C@@H]1c1ccccc1 104111780 RKMHWHDVOCKUOW-SFVZKJETSA-N 305.465 5.358 0 40 DKAB O=C(CCc1ccc(Cl)cc1)Nc1ccc2ccccc2c1 225302142 KUHHDGMNHGLSJD-UHFFFAOYSA-N 309.796 5.065 0 40 DKAB Cc1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c(C)c1 146037 RWPYQILKUIZZII-VQHVLOKHSA-N 320.219 5.262 0 40 DKAB CCCCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1 2645060 MUHHUNJGWAFKOL-UHFFFAOYSA-N 300.789 5.567 0 40 DKAB COc1ccccc1Nc1nc(-c2c[nH]c3ccccc23)cs1 6830987 HEMGAFWAVPUQOD-UHFFFAOYSA-N 321.405 5.044 0 40 DKAB CCc1ccc(NC(=S)Nc2c(CC)cccc2CC)cc1 13789031 BQOVZGGTRDCFFT-UHFFFAOYSA-N 312.482 5.183 0 40 DKAB CC(C)c1cc(/C=C2\OC(=O)c3ccccc32)cc(C(C)C)c1O 17104801 ALLFLNROQAQEBN-ODLFYWEKSA-N 322.404 5.308 0 40 DKAB CC(C)CN1CCCC[C@@H]1c1cccnc1Oc1ccccc1 72212221 JPLFMMGABNRXKA-LJQANCHMSA-N 310.441 5.057 0 40 DKAB CCCC(CCC)C(=O)c1ccc(OCc2ccccc2)cc1C 575356970 PDOCWJQVMAMKNI-UHFFFAOYSA-N 324.464 5.973 0 40 DKAB CCSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1737385 JWLGBXBFXGWNSU-UHFFFAOYSA-N 310.460 6.066 0 40 DKAB CCOc1ccc2c(c1)NC(C)(C)c1ssc(=S)c1-2 2262064 PDHPHBNJYTYWEW-UHFFFAOYSA-N 309.481 5.265 0 40 DKAB CC(C)(C)c1ccc(-c2cc(=O)c3cc(Cl)ccc3o2)cc1 4309879 LITSIUKJTIOCNT-UHFFFAOYSA-N 312.796 5.411 0 40 DKAB CCCCC[C@@H]1CCCc2c1[nH]c1cc(Cl)ccc1c2=O 5633952 NDXQFDNBHFNZBC-GFCCVEGCSA-N 303.833 5.182 0 40 DKAB CCCCCNCc1ccc(OCc2ccc(Cl)cc2)cc1 7261307 IJYMBRRDNCFRSN-UHFFFAOYSA-N 317.860 5.199 0 40 DKAB Fc1ccc(/C=C\c2ccc(/C=C/c3ccc(F)cc3)nn2)cc1 17324637 GRCLSBNWVDESSS-JTAXDKCCSA-N 320.342 5.096 0 40 DKAB CC[C@H](C)Oc1ccc(NCCc2cccc3ccccc23)cc1 19737520 JIUFUTXZTFFQEU-KRWDZBQOSA-N 319.448 5.672 0 40 DKAB C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1 33823792 FQRWJLVMJCKSME-CQSZACIVSA-N 303.496 5.116 0 40 DKAB CC(C)c1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 39897563 IXMKQCCHIVGURJ-UHFFFAOYSA-N 313.784 5.462 0 40 DKAB C[C@@]1(Cc2ccccc2)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1C=C[C@@H]12 45070517 UCDRWGDSOBDMDD-CTWRKMMKSA-N 314.432 5.171 0 40 DKAB CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1 257346175 TXYFUEPNZQAHME-GMSFPVLESA-N 318.501 5.351 0 40 DKAB CCCC[C@H]([C@H](O)c1ccccc1)N(CCCC)CCCC 1693425 CYCMCHCNNVCAHO-WOJBJXKFSA-N 305.506 5.181 0 40 DKAB Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1 3266442 OKEZTKMCIMHKKO-UHFFFAOYSA-N 321.232 5.366 0 40 DKAB Cc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1 6814604 LCWKIVSMHCFPMV-UHFFFAOYSA-N 302.377 5.365 0 40 DKAB CC1=C(/C=C\C(C)=C\C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 9302201 SHGAZHPCJJPHSC-QXYMLJMRSA-N 300.442 5.603 0 40 DKAB fda Cc1cccc(C(C)C)c1NC(=O)N(C)CC1CCCCC1 43281867 RNYUQSMCFROMNF-UHFFFAOYSA-N 302.462 5.162 0 40 DKAB CC[C@](c1ccccc1)(C(C)C)[C@@](CC)(c1ccccc1)C(C)C 90413658 OUKXKBMBVJBFBN-DNQXCXABSA-N 322.536 6.994 0 40 DKAB Cc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 59680 WGEBZMNVUYNSIN-UHFFFAOYSA-N 310.180 5.221 0 40 DKAB Cc1ccc2c(c1)C(=O)C[C@H](c1ccc(Cl)cc1Cl)O2 11867922 WCCRNJHKHQRPJT-MRXNPFEDSA-N 307.176 5.008 0 40 DKAB biogenic CC(C)c1ccccc1NC[C@H](C)Oc1ccccc1Cl 19738325 CPWAFZDJTJMIQR-AWEZNQCLSA-N 303.833 5.343 0 40 DKAB COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1C(F)(F)F 575360780 MSGNGGBPPZQFRJ-LLVKDONJSA-N 316.363 5.359 0 40 DKAB Cc1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)cc1C 4113450 AGFYKADSSCFKAM-UHFFFAOYSA-N 323.417 5.410 0 40 DKAB COc1ccc([C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 4350209 XKOKHRGFYCHUJN-NRFANRHFSA-N 300.401 5.169 0 40 DKAB CCCCc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 5468013 XYYSPOQFIMRCGF-SDNWHVSQSA-N 313.828 5.335 0 40 DKAB CC(C)c1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1 7009322 NKXRGGWNTIKHSI-IZQOUKSCSA-N 311.513 5.649 0 40 DKAB Clc1cc2ncc(-c3cc4ccccc4o3)nc2cc1Cl 16525744 UHVHGVJKMQNUEU-UHFFFAOYSA-N 315.159 5.350 0 40 DKAB c1ccc(-c2ccnc(-c3ccccc3)c2-c2ccccc2)cc1 22014835 SGPZQRDTKWINJJ-UHFFFAOYSA-N 307.396 6.083 0 40 DKAB CC(C)c1ccc(NC(=O)Nc2cccc3cccnc23)cc1 71328757 CQSZHUTXWJVCBN-UHFFFAOYSA-N 305.381 5.002 0 40 DKAB CCCCn1c(C)c(C(C)=O)c2cc(O[C@@H](C)CC)ccc21 223773923 AXMLSORVPGTNSU-ZDUSSCGKSA-N 301.430 5.130 0 40 DKAB N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(Cl)c1 1554770940 QRTIIGRFNKRAGW-ZDUSSCGKSA-N 320.141 5.060 0 40 DKAB O=C(Nc1ccccc1)OC(c1ccccc1)c1ccccc1 1626961 JVFVACDRDMYTFM-UHFFFAOYSA-N 303.361 5.025 0 40 DKAB Cc1ccc(Cn2ccnc2/C=C/c2ccc(Cl)cc2)cc1 4025037 BZWLANQYTSVWJD-DHZHZOJOSA-N 308.812 5.064 0 40 DKAB CC[C@H](C)c1ccccc1NC(=O)Cc1c(F)cccc1Cl 5509951 RVBXXFDCOWDGMX-LBPRGKRZSA-N 319.807 5.174 0 40 DKAB C[C@H](NC(=S)Nc1ccccc1C(C)(C)C)c1ccccc1 13794041 XOMPJJZYAWFHDF-AWEZNQCLSA-N 312.482 5.032 0 40 DKAB Clc1ccc(Cl)c(CSc2nc3ccccc3[nH]2)c1 59497604 MVHZLCSKKVJQQJ-UHFFFAOYSA-N 309.221 5.162 0 40 DKAB CCCC(CCC)C(=O)Nc1ccccc1Oc1ccccc1 96318787 AIMGTHNKBRWXFJ-UHFFFAOYSA-N 311.425 5.634 0 40 DKAB Cc1ccccc1NC(=O)C1[C@H]2CC/C=C\CC/C=C/CC[C@@H]12 100307728 ZXYIWDOTGHMCAS-HZKJCBRUSA-N 309.453 5.262 0 40 DKAB Cc1cc(OCc2ccccc2)ccc1C(=O)Cc1cccs1 382680122 AIHDBQVTAUMHPQ-UHFFFAOYSA-N 322.429 5.061 0 40 DKAB Cc1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1 1754520 HWNIPAADGXCGJV-UHFFFAOYSA-N 310.400 5.515 0 40 DKAB Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(F)cc3)C2)o1 4314872 RMDQUIUVUKHTBO-IBGZPJMESA-N 320.367 5.083 0 40 DKAB Cc1sc(Nc2cccc3ccccc23)nc1-c1ccccc1 5739583 OXZBDNORUMEVBA-UHFFFAOYSA-N 316.429 6.015 0 40 DKAB COc1cccc2c1[C@H]1c3ccccc3Sc3cccc(c31)O2 6424756 VWVVGKLRZSAORA-GOSISDBHSA-N 318.397 5.446 0 40 DKAB FC(F)n1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 8708526 OIYXCMHKZXSYSE-JXMROGBWSA-N 304.727 5.255 0 40 DKAB Oc1ccc(/N=c2\cc(-c3ccccc3)oc3ccccc23)cc1 12201327 UVWONPKHNMADMO-ZBJSNUHESA-N 313.356 5.038 0 40 DKAB CC(C)COc1ccc(CNc2ccc(Cl)cc2Cl)cc1 19737883 LCEDTWMYQSKSLF-UHFFFAOYSA-N 324.251 5.640 0 40 DKAB COc1ccc2cc(CN[C@H]3CCCc4ccccc43)ccc2c1 25259650 NRFLOXVWBLBJOH-QFIPXVFZSA-N 317.432 5.016 0 40 DKAB CSc1ccc(Nc2cc(C)c3cc(C)cc(C)c3n2)cc1 41127820 XBZNAYPWHXXEDF-UHFFFAOYSA-N 308.450 5.626 0 40 DKAB CCCC/C=C\CCCCCCCC/C=C\CCCC(=O)O 167350179 WNCXYEKUZJPVOH-NCCHCWSYSA-N 308.506 6.665 0 40 DKAB COc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 1421778 HHUXWJLSXMWLKC-UHFFFAOYSA-N 316.813 5.216 0 40 DKAB Cc1ccc(C)c(CCC(=O)c2ccc(C(F)(F)F)cc2)c1 2517557 BQVLOZVBJIOGTN-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB Cc1ccccc1C(=O)Nc1nc2c(ccc3ccccc32)s1 7670816 XZODCFJGKJHODA-UHFFFAOYSA-N 318.401 5.010 0 40 DKAB CC1(C)Nc2ccccc2-c2c1ss/c2=N\c1ccccc1 18021719 HFUNXNKIVHJKHR-ZPHPHTNESA-N 324.474 5.370 0 40 DKAB Clc1ccc(COc2ccccc2CNc2ccccc2)cc1 59472322 SNGAVEHDVJXWQY-UHFFFAOYSA-N 323.823 5.531 0 40 DKAB Cc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 67321849 NITZQXJIZUNMPT-UHFFFAOYSA-N 300.814 5.516 0 40 DKAB FC(F)(F)c1ccc(NCc2csc(-c3ccco3)n2)cc1 89797989 CAWWTVXTCHNZIB-UHFFFAOYSA-N 324.327 5.034 0 40 DKAB Cc1ccc(-c2ccc(C(=O)Nc3ccccc3S)o2)cc1C 107581260 PXHIUCHAADGGGU-UHFFFAOYSA-N 323.417 5.104 0 40 DKAB Cc1ccc(C)c(NC(=S)NC2(c3ccccc3)CCCC2)c1 225842002 FWOONHZSRPTLSK-UHFFFAOYSA-N 324.493 5.059 0 40 DKAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2c(C)cccc2C)c1 228952031 RHIDPLDFFZHTIT-UHFFFAOYSA-N 312.413 5.080 0 40 DKAB Cc1ccc(NC(=O)[C@@H]2[C@H]3CC/C=C\CC/C=C/CC[C@H]32)c(C)c1 245380270 VNWXMAQEDSQWPX-RKOIICJPSA-N 323.480 5.571 0 40 DKAB COC(=O)/C=C(C)/C=C/C=C(C)/C=C\C1=C(C)CCCC1(C)C 256930370 SREQLAJQLXPNMC-LENBEGCASA-N 314.469 5.691 0 40 DKAB CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1 558158 SKSCPYJOLVDKPP-JTQLQIEISA-N 300.789 5.244 0 40 DKAB O=C(c1ccccc1)[C@](Cl)(Cc1ccccc1)c1ccccc1 2048383 XTBISQRLGOOVSP-NRFANRHFSA-N 320.819 5.246 0 40 DKAB Cc1cccc(CCC(=O)c2ccc(C(F)(F)F)cc2)c1C 2517453 QADFGZBHOONBML-UHFFFAOYSA-N 306.327 5.138 0 40 DKAB O=C(Nc1cccc2ccccc12)c1ccc(F)c2ccccc12 3131954 NTBUENQPXKSCJE-UHFFFAOYSA-N 315.347 5.384 0 40 DKAB COc1c(Cl)cc(Cl)cc1CNC1CCCCCCC1 7523534 ZXIXTBMUQDPKRV-UHFFFAOYSA-N 316.272 5.205 0 40 DKAB Cc1cc(C(=O)N[C@@H](C)c2cccc3ccccc23)c(C)s1 23912396 QLSQSJINDARRRC-ZDUSSCGKSA-N 309.434 5.009 0 40 DKAB O[C@H](c1ccc2c(c1)oc1ccccc12)c1cccc2ccccc12 226296479 PPKUDXKWWNBMHX-HSZRJFAPSA-N 324.379 5.821 0 40 DKAB CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12 257346325 YIPPZFZAOZATKK-KCTPXNJMSA-N 318.501 5.351 0 40 DKAB