smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O[C@H](c1ccccc1)c1ccc(I)cc1 40244055 VSTOEUNOIPKREZ-CYBMUJFWSA-N 310.134 3.373 0 30 DGAC COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(C)=O)cc1 118067 RSTUJXDWEXYPED-UHFFFAOYSA-N 313.279 3.073 0 30 DGAC CCCOc1cc(N)ccc1C(=O)SCCN(CC)CC 2020856 BBEFYGKCAQWKCI-UHFFFAOYSA-N 310.463 3.273 0 30 DGAC CN1N=C2C3CCN(CC3)[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1 33289554 UICRCIOMVDHUTQ-CABCVRRESA-N 310.228 3.430 0 30 DGAC CC(C)(C)c1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1 123187 ALKLOLFPIDAQSZ-UHFFFAOYSA-N 324.359 3.126 0 30 DGAC Cc1nn(-c2ccccc2C(F)(F)F)c(=O)c2noc(C)c12 123469 HQFBHRIPFFFPEQ-UHFFFAOYSA-N 309.247 3.009 0 30 DGAC O=c1[nH]c2ccc3nnc(C(F)F)n3c2cc1-c1ccccc1 116652453 UYKOLVDXLJYJJP-UHFFFAOYSA-N 312.279 3.175 0 30 DGAC O=c1onc(-c2c(F)cccc2F)n1-c1ccccc1Cl 78167 GCUUGZRNCHONRZ-UHFFFAOYSA-N 308.671 3.424 0 30 DGAC CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]21 252428723 XJDKOJOQGJURFT-GSVCSZOMSA-N 321.298 3.407 0 30 DGAC CC(C)(C)OC(=O)[C@@H]1[C@@H]2C=CC[C@@H]2CN1C(=O)OC(C)(C)C 263584082 JMYRVXNMBXDBHQ-UPJWGTAASA-N 309.406 3.140 0 30 DGAC CCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC 4367546 CHJSFQILEDTUAW-INIZCTEOSA-N 320.433 3.040 0 30 DGAC CN(C)C(=S)SCc1nc(-c2ccc(Cl)cc2)no1 139421 FDHDPYNCVNOXQY-UHFFFAOYSA-N 313.835 3.470 0 30 DGAC C=C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2583199 WKYFUFWCJIKRCS-QGZVFWFLSA-N 323.348 3.164 0 30 DGAC c1ccc(CN2CCOC[C@H]2C[C@H]2CNc3ccccc32)cc1 675050857 UXGILJOHZZUHQD-ZWKOTPCHSA-N 308.425 3.487 0 30 DGAC COc1ccc(N(N)Cc2ccc(Br)cc2)cc1 34627199 VNMAXLTXXYCFHZ-UHFFFAOYSA-N 307.191 3.338 0 30 DGAC Cc1ccc(NC(=O)CS[C@@H](C)CC(=O)O)c(Cl)c1 90096933 HKAOEFRVHFUQRU-VIFPVBQESA-N 301.795 3.183 0 30 DGAC COc1ccccc1NC(=O)c1ccc(-c2csnn2)cc1 107107 LEWHSSZCBUUWHJ-UHFFFAOYSA-N 311.366 3.466 0 30 DGAC CCOC(=O)C1=C(O)[C@@H]2CCCC[C@H]2C(Br)=C1 2265378684 UWDCVSOFNKPXDI-RKDXNWHRSA-N 301.180 3.460 0 30 DGAC C[C@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)OCc1ccccc1 113976694 USPAXEIEXNCGOJ-XJKSGUPXSA-N 311.337 3.269 0 30 DGAC CCN(CC)C(=O)c1ccc([C@@H](O)c2cccc(OC)c2)cc1 22062302 OLCRRCZCYBBWQA-GOSISDBHSA-N 313.397 3.259 0 30 DGAC in-vitro COC(=O)/N=c1\[nH]c2ccc(Sc3ccc(O)cc3)cc2[nH]1 5115570 KFNQNAKZKBFJAZ-UHFFFAOYSA-N 315.354 3.020 0 30 DGAC biogenic CNC(=O)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1 36047525 SGZZKKUCGKAPFF-UHFFFAOYSA-N 303.268 3.276 0 30 DGAC CNC(=O)N1CCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 142050 GXQLKKQCNNLQRU-UHFFFAOYSA-N 316.445 3.463 0 30 DGAC Nc1cc(Cl)ccc1S(=O)(=O)n1ccc2ccccc21 6584253 XOBHXKZNUDOUNR-UHFFFAOYSA-N 306.774 3.114 0 30 DGAC COC(=O)c1cc(Cl)c2ccc(Br)cc2n1 380641120 KDCSGHHZDYCDHV-UHFFFAOYSA-N 300.539 3.437 0 30 DGAC O=C(Nc1ccc(F)cc1)Oc1ccccc1N1CCOCC1 153222 WQFBHKMAYYSDPL-UHFFFAOYSA-N 316.332 3.273 0 30 DGAC CCCCCCCCCCCC[C@@H](O)C[S@@](=O)CC(=O)O 111897044 QEPDPIFEHYSLMP-VFNWGFHPSA-N 320.495 3.492 0 30 DGAC Brc1cc(Br)n(Cc2ccco2)n1 129251136 JRRXIICNDCQCOE-UHFFFAOYSA-N 305.957 3.049 0 30 DGAC CN1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1 155025 VWCAIJQGZBDSRB-UHFFFAOYSA-N 306.818 3.203 0 30 DGAC CN(C)CCOC[C@H](O)c1cccc(Oc2ccccc2)c1 33898784 GYZMCSGSNDMCTD-SFHVURJKSA-N 301.386 3.091 0 30 DGAC COc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1OC 99388 BOGPSKNKGPSSQO-PKNBQFBNSA-N 315.350 3.110 0 30 DGAC Brc1cccc(-n2ccnc2Br)c1 57630332 RVPBYQDOPMOTQP-UHFFFAOYSA-N 301.969 3.397 0 30 DGAC COc1cc(C(C)(C)C(=O)O)ccc1NC(=O)OC(C)(C)C 1536004669 JDJJOWRWPAQZFL-UHFFFAOYSA-N 309.362 3.404 0 30 DGAC c1ccc(-c2ccc([C@@H]3NN=C4C5CCN(CC5)[C@H]43)cc2)cc1 20421349 CUZHDJQEYPOZRS-ICSRJNTNSA-N 303.409 3.448 0 30 DGAC Cc1ccc(C(=O)CSc2nnc(C(F)(F)F)n2C)cc1 115145 ZVAOETIYJOSVKO-UHFFFAOYSA-N 315.320 3.117 0 30 DGAC COc1ccc(OCCNC(=O)c2c(F)cccc2Cl)cc1 4394985 QZSZEFPVAXTIRD-UHFFFAOYSA-N 323.751 3.297 0 30 DGAC CCOC(=O)c1cn2c(C)c(Cl)cc(Br)c2n1 2265362071 ARXZUAVYVRDQFB-UHFFFAOYSA-N 317.570 3.235 0 30 DGAC O=C1CS[C@@H](c2cccnc2)N1c1c(F)cc(F)cc1F 1045912 DJQIEQUTZFHJHJ-AWEZNQCLSA-N 310.300 3.278 0 30 DGAC CCOC(=O)c1cc2ccc(CC)cc2nc1C(=O)OCC 32099624 RZEMZGLZRSWPOU-UHFFFAOYSA-N 301.342 3.151 0 30 DGAC O=C(O)CSCC(=O)Nc1ccccc1Oc1ccccc1 152872 OFSDCPSOLBAFOU-UHFFFAOYSA-N 317.366 3.235 0 30 DGAC O=C(O)/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21 140104083 HYYMVIMUHHNZEV-BJMVGYQFSA-N 323.348 3.166 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@H]1CC[C@H]2C(=O)O 253634314 MJXIPHMGYJXKLJ-TYNPMHHRSA-N 319.445 3.208 0 30 DGAC CC(=O)Nc1c(C(C)(C)C)nn2c(C)cc(C(F)(F)F)nc12 171245 XIQHNJGWIJAKCS-UHFFFAOYSA-N 314.311 3.312 0 30 DGAC CCN(CC)CC#Cc1ccc(C#CC2(O)CCCCC2)cc1 3641740 OLZUTLBHIYGXLO-UHFFFAOYSA-N 309.453 3.427 0 30 DGAC Cc1ccc(S(=O)(=O)n2cc(F)c3c(Cl)ccnc32)cc1 79034022 HBKJJZGSUKNDSI-UHFFFAOYSA-N 324.764 3.374 0 30 DGAC O[C@H](CSc1cccc(Br)c1)C(F)(F)F 39325908 AQHNSGZNPYWVNX-MRVPVSSYSA-N 301.127 3.464 0 30 DGAC CC(C)(C)OC(=O)N1CCc2c(Br)cncc2C1 306966270 OGYWVPPKWOROPY-UHFFFAOYSA-N 313.195 3.137 0 30 DGAC COc1ccc(-n2c(-c3ccccc3)noc2=O)cc1Cl 78196 ZDCYNWCVJFABBL-UHFFFAOYSA-N 302.717 3.155 0 30 DGAC CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cn2)n1 124453 KLXVERUXKJTHOH-UHFFFAOYSA-N 302.277 3.401 0 30 DGAC COC(=O)c1sccc1NC(=O)c1ccc2ncccc2c1 171284 JNURWGKHMIBYKU-UHFFFAOYSA-N 312.350 3.335 0 30 DGAC CCCCCCOC[C@@H](O)COc1ccccc1C(=O)OCC 33609153 DRTODOJMOBSZCA-OAHLLOKOSA-N 324.417 3.200 0 30 DGAC COc1ccc2c(c1)N(CCN(C(C)C)C(C)C)C(=O)CCC2 2002961 WUUPKSODGWXAMQ-UHFFFAOYSA-N 318.461 3.483 0 30 DGAC CCOC(=O)C1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 154272 PRDVCAKECJNUAG-UHFFFAOYSA-N 324.808 3.455 0 30 DGAC Cc1cc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc(Cl)n1 96034668 YDHZOIMMIVQYSM-SNVBAGLBSA-N 314.769 3.084 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](CN)C1 238853272 IWJGXWXLGKKCJJ-UKRRQHHQSA-N 308.397 3.125 0 30 DGAC N[C@@H](CNC(=O)c1cc2c(s1)CCCCC2)c1ccccc1 238036876 JVSLEZJYPVFYLP-HNNXBMFYSA-N 314.454 3.447 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1 35571175 KHCTXOGRWQLHBK-KGLIPLIRSA-N 305.374 3.112 0 30 DGAC in-vitro COC(=O)c1c(F)cc(Br)cc1C(F)(F)F 575712271 GMLLXERRZPMGOG-UHFFFAOYSA-N 301.033 3.394 0 30 DGAC O=C(CSc1ccc(F)cc1)NC1Cc2ccccc2C1 171462 LNDLDNUHHMJVKL-UHFFFAOYSA-N 301.386 3.201 0 30 DGAC CCOC(=O)c1cn(C2CC2)c2c(C)c(Cl)ccc2c1=O 145034355 MUQYAFBHOLSOCY-UHFFFAOYSA-N 305.761 3.475 0 30 DGAC COc1c(C(=O)Nc2nnc(C3CC3)s2)csc1Cl 4333963 PNDTYUXKRXUUIH-UHFFFAOYSA-N 315.807 3.391 0 30 DGAC COc1c(C)c(O)c(C=O)c2c1[C@H](O)C[C@@H](c1ccccc1)O2 6068788 DAAVAQORZATFQC-KGLIPLIRSA-N 314.337 3.079 0 30 DGAC biogenic CCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO 32840887 ARCRKLOZHGPFFJ-OGZRUICASA-N 300.439 3.360 0 30 DGAC Cc1cccc(Cl)c1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100242239 ZKGWODPESLBULZ-DJIHRAIXSA-N 305.761 3.110 0 30 DGAC CSc1ncccc1C(=O)N=[S@@](C)(=O)c1ccccc1 100218568 HMAPMWDQKLWHMJ-FQEVSTJZSA-N 306.412 3.101 0 30 DGAC COc1ccc(Br)cc1C=Cc1cccc[n+]1C 2265279671 PZLMXFUUITWLJF-UHFFFAOYSA-N 305.195 3.453 0 30 DGAC C[C@H]1Cc2c3c(c4c(c2S(=O)(=O)O)[C@@]12C[C@@H](C)[C@@]42C)C[C@H]3C 267330377 VXUKUAXDNSBCPJ-IUZSJHPPSA-N 318.438 3.334 0 30 DGAC NC(=S)c1sccc1C[S@](=O)c1ccc(Cl)cc1 107631 RYIBWHIJCPLNTJ-GOSISDBHSA-N 315.872 3.344 0 30 DGAC CCOC(=O)CCS[C@H](C(=O)OCC)c1ccc(C)cc1 256168950 IDDJVPVVTHTLER-HNNXBMFYSA-N 310.415 3.286 0 30 DGAC CCN(CC)C(=S)P(=O)(N(CC)CC)N(CC)CC 1733365 VZXNORSTGWDCRN-UHFFFAOYSA-N 307.444 3.490 0 30 DGAC C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O 2116002 XGUHPTGEXRHMQQ-BEIYGRMHSA-N 302.414 3.060 0 30 DGAC biogenic Cc1ccccc1OC(=O)c1cc(Cl)ccc1OC(N)=O 33609946 TWXVOXHOUYVOKS-UHFFFAOYSA-N 305.717 3.325 0 30 DGAC COc1ccc2cc(CO)c(Cl)nc2c1Br 32099768 KLMVAHTWHFLXEM-UHFFFAOYSA-N 302.555 3.152 0 30 DGAC O=C(OCCOc1ccccc1)OCCOc1ccccc1 1695330 CGNVHKVTWSUAJF-UHFFFAOYSA-N 302.326 3.298 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 162059 UMUXWHIFRRFFIF-KMFMINBZSA-N 307.459 3.488 0 30 DGAC O=S(=O)(Cc1ccc(Cl)cc1Cl)[C@@H]1CCCC[C@H]1O 74661 YQRXKLYEOGZSBY-CHWSQXEVSA-N 323.241 3.212 0 30 DGAC C[C@H](CN1CCCCC1)C(=O)Nc1cc(-c2ccccc2)no1 33890625 NXGYNBZXCSLVDW-CQSZACIVSA-N 313.401 3.402 0 30 DGAC CCOC(=S)Nc1ccc(I)cc1 172822 NUCAVEHZZFEYPB-UHFFFAOYSA-N 307.156 3.025 0 30 DGAC CC[C@]12CCN(CC3(O)CC3)[C@@H](Cc3ccc(O)cc31)C2(C)C 101351511 ZDXGFIXMPOUDFF-PXNSSMCTSA-N 315.457 3.222 0 30 DGAC in-man O=C1OCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21 146639 CZENSNVEQFANGR-UHFFFAOYSA-N 305.692 3.402 0 30 DGAC CCCCNc1ccc(C(=O)OC2CCN(CC)CC2)c(O)c1 33875519 XTTXUFVKBRLTCR-UHFFFAOYSA-N 320.433 3.245 0 30 DGAC CC1=C(Oc2ccc(Cl)cc2)[C@](C)(O)N=C(C(F)(F)F)N1 124240 MBGDTLJQXBZZDI-LBPRGKRZSA-N 320.698 3.223 0 30 DGAC CC(C)c1cccc2c1O[C@H](C(C)C)C(=S)N2CC(=O)O 168475 CLDJCRWXLDLJLO-CQSZACIVSA-N 307.415 3.445 0 30 DGAC biogenic,investigational Cc1ccc(C(=O)O)c(Oc2ccccc2CC(=O)O)c1C 44137977 QVNLAQHWWITQLH-UHFFFAOYSA-N 300.310 3.421 0 30 DGAC O=C(O)c1nnc(-c2ccc(Cl)cc2Br)s1 685989827 ZFLMPVZOMGZLLR-UHFFFAOYSA-N 319.567 3.319 0 30 DGAC CC(C)(C)c1ccc(C(=O)NC(=O)Nc2cccnc2)s1 171706 KOJDSXGYLGRBRF-UHFFFAOYSA-N 303.387 3.403 0 30 DGAC COc1ccc(CN2C(=O)[C@@H](C)S[C@H]2c2cccnc2)cc1 101543 PTYKLCMHNIEMDM-PXAZEXFGSA-N 314.410 3.253 0 30 DGAC CC(=NNc1ccc(F)cc1)C(=NO)C(=O)Nc1ccccc1 256080946 REXYTEOQIUBJNM-UHFFFAOYSA-N 314.320 3.082 0 30 DGAC Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2[nH]ccc2c1 155942 HQDXPMZHUWUMTA-UHFFFAOYSA-N 317.352 3.309 0 30 DGAC CNC(=O)c1ccccc1Sc1ccccc1COC(C)=O 173202 GKSLOIVNZICJRP-UHFFFAOYSA-N 315.394 3.261 0 30 DGAC C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C 142764 HQVZZXAFMOJLRE-VIFPVBQESA-N 309.353 3.418 0 30 DGAC O=C(ON=Cc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 254443551 ROIKEDVTVFNESN-UHFFFAOYSA-N 304.689 3.439 0 30 DGAC CC(C)(C)OC(=O)[C@@H]1[C@H]2C=CC[C@@H]2CN1C(=O)OC(C)(C)C 263584080 JMYRVXNMBXDBHQ-AGIUHOORSA-N 309.406 3.140 0 30 DGAC C[C@@H]1CCCN(C(=O)Cc2ccc3ccccc3c2)[C@H]1CCN 404284633 RLBJJKKPTMPBNI-BEFAXECRSA-N 310.441 3.358 0 30 DGAC CCOC(=O)Cc1nc2cc(Br)ccc2s1 84194124 MPCZHESOFLZYKJ-UHFFFAOYSA-N 300.177 3.164 0 30 DGAC CSc1ncccc1C1=N/C(=C\c2ccc(C)cc2)C(=O)O1 131987 UAPKOFGWEIZHQT-UVTDQMKNSA-N 310.378 3.456 0 30 DGAC CN(C)C=Nc1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1 254566920 JZCSTCBRZNHBNI-UHFFFAOYSA-N 308.172 3.272 0 30 DGAC Cn1cc[n+](C(F)(F)[C@H](O)c2ccccc2)c1-c1ccccc1 43879527 JVYSDHHTIAQKMD-MRXNPFEDSA-N 315.343 3.263 0 30 DGAC CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 4344330 SJOCKYYJKSNVRA-DZGCQCFKSA-N 320.433 3.242 0 30 DGAC Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(F)cnc32)cc1 79034006 BGWJCIQKWKCECB-UHFFFAOYSA-N 324.764 3.374 0 30 DGAC Cc1cc(OC[C@H]2CO2)c(Br)cc1Br 6069799 ZBJLKYJROIWGKA-SSDOTTSWSA-N 321.996 3.298 0 30 DGAC CC(C)(C)C(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1 90009 YACKSTGPEUUXFY-UHFFFAOYSA-N 313.188 3.262 0 30 DGAC CNC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 112477 KWBZYVBRJHINRL-LBPRGKRZSA-N 313.348 3.134 0 30 DGAC NN=CC(=NNc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 254815065 AZBMNJKNLTZGMO-UHFFFAOYSA-N 318.739 3.074 0 30 DGAC O=S1(=O)N=C(C2CC=CC2)Nc2cc(Cl)c(Cl)cc21 1846472 NXRJFNBTRPERHV-UHFFFAOYSA-N 317.197 3.472 0 30 DGAC in-man CC[C@@]1(CCC(C)C)C(=O)NC(=O)N(Cc2ccccc2)C1=O 1855451 JNFAJTHZJGSFSA-GOSISDBHSA-N 316.401 3.098 0 30 DGAC CCCCNC(=O)OCCOc1cc(C(F)(F)F)ccn1 3119142 CNDXRVNEESNKNH-UHFFFAOYSA-N 306.284 3.006 0 30 DGAC O=C(ON=C1C(=O)N(c2ccccc2)c2ccccc21)C1CC1 254583028 KQJYRGUCGGJASS-UHFFFAOYSA-N 306.321 3.022 0 30 DGAC C[C@@H]1CCc2sc(C(=O)NC3(CN)CCCCC3)cc2C1 1576759347 RZZKLWBGLXRSAN-GFCCVEGCSA-N 306.475 3.264 0 30 DGAC C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45CC(=O)CC[C@]35C)[C@@H]1CCC2=O 79033703 FUHVKFYLYKQWLT-FYZKFKKZSA-N 302.414 3.299 0 30 DGAC CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 4344328 SJOCKYYJKSNVRA-ZFWWWQNUSA-N 320.433 3.242 0 30 DGAC C[C@H](C(=O)O)c1ccc(O)c(NC(=O)c2ccc(Cl)cc2)c1 33507032 CVXCGRGLUOUZIE-VIFPVBQESA-N 319.744 3.486 0 30 DGAC O=S(=O)(Oc1ncccc1C(F)(F)F)c1cccc(F)c1 4366742 NLJQJGZOWAHDGH-UHFFFAOYSA-N 321.251 3.007 0 30 DGAC C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](Cc2ccccc2)C1=O 2265381430 SKSGVDHJXHJZMM-UKRRQHHQSA-N 303.402 3.301 0 30 DGAC NC[C@H]1CC[C@H](NC(=O)C[C@@H]2CCCc3ccccc32)CC1 638949211 XWCAESHPFBVIAE-XIRDDKMYSA-N 300.446 3.130 0 30 DGAC COc1ccc(Cc2nc(-c3ccccc3)nnc2S)cc1 174113 SIHPUZFCVQGDDM-UHFFFAOYSA-N 309.394 3.427 0 30 DGAC COC(=O)c1sccc1NC(=S)Nc1cccc(F)c1 13658041 CZKMUBPLJBMKHE-UHFFFAOYSA-N 310.375 3.483 0 30 DGAC CC(C)C(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21 254814143 ZYWFUAFDKPPRMB-UHFFFAOYSA-N 308.337 3.268 0 30 DGAC COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1OC 156524 LQYOFOVBQFWMQS-UHFFFAOYSA-N 321.373 3.068 0 30 DGAC CN(C)C(CC=NOCc1ccc(Cl)cc1)=C(C#N)C#N 263629211 SBAVAVSUIGIVGH-UHFFFAOYSA-N 302.765 3.095 0 30 DGAC O=C1CCC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 80242 VGYJDQULIDMYFT-UHFFFAOYSA-N 311.181 3.378 0 30 DGAC Cc1cc(OC[C@@H]2CO2)c(Br)cc1Br 6069798 ZBJLKYJROIWGKA-ZETCQYMHSA-N 321.996 3.298 0 30 DGAC O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc[nH]n1 78783168 HXFJOKSAEOAION-UHFFFAOYSA-N 303.325 3.205 0 30 DGAC Cc1ccc(OS(=O)(=O)c2cccc3cccc(N)c23)cc1 142067538 JULFGFUYKONKMF-UHFFFAOYSA-N 313.378 3.498 0 30 DGAC O=C(CSc1nc(C(F)(F)F)n[nH]1)c1ccc(Cl)cc1 3119919 OCINOGGSXJAVNU-UHFFFAOYSA-N 321.711 3.452 0 30 DGAC CCN(CCO)[C@H]1C=CC(/C=C/c2ccc([N+](=O)[O-])cc2)=CC1 2389328 JBXMOMCJZXCJFP-IDOMTICXSA-N 314.385 3.177 0 30 DGAC COc1ccccc1[C@H]1CCc2c(OC)cc(O)c(OC)c2O1 263584501 VDDIVIHDFZKZAB-OAHLLOKOSA-N 316.353 3.484 0 30 DGAC c1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)CC21CCNCC1 607716658 INXJGTOTDRZFHQ-UHFFFAOYSA-N 322.408 3.057 0 30 DGAC COc1ccc(Cl)cc1NC(=O)NCc1ccc(C)n1C 158000 VOYZGJJSGQZQSM-UHFFFAOYSA-N 307.781 3.317 0 30 DGAC CC(C)(C)OC(=O)N1CC=C(c2ccc(O)c(C(=O)O)c2)CC1 953089912 LRVXMNDCUZZVEV-UHFFFAOYSA-N 319.357 3.115 0 30 DGAC Nc1cc(C(F)(F)F)c(F)cc1I 19615508 PAONBSMMZWBYAW-UHFFFAOYSA-N 305.012 3.031 0 30 DGAC CCOC(=O)CCS[C@@H](C(=O)OCC)c1ccc(C)cc1 256168954 IDDJVPVVTHTLER-OAHLLOKOSA-N 310.415 3.286 0 30 DGAC COC(=O)c1ccc(CSC(C)=O)c(Br)c1 231427980 BOAXCYULLBSDSB-UHFFFAOYSA-N 303.177 3.015 0 30 DGAC COc1ccc(C(=O)NC(=N)COc2ccccc2Cl)cc1 20230213 ZGWOFDCPHKLAFJ-UHFFFAOYSA-N 318.760 3.135 0 30 DGAC CC(C)CCOC(=O)[C@@H](NCCN1CCCC1)c1ccccc1 19368427 HKVGEMSALZULPM-SFHVURJKSA-N 318.461 3.002 0 30 DGAC in-man NC(=O)c1sc(-c2ccsc2)cc1NC(=O)C(F)(F)F 81910 BSXAYBIXDPNEAC-UHFFFAOYSA-N 320.317 3.076 0 30 DGAC O[C@H](c1ccccc1)c1cccc(I)c1 40244051 LELRVRPZEDZSFJ-CYBMUJFWSA-N 310.134 3.373 0 30 DGAC CCCCCc1nn(-c2ccc(Br)cc2)c(=O)o1 32208773 WJNJTNARAJURHF-UHFFFAOYSA-N 311.179 3.321 0 30 DGAC Cc1cc(O)nc(SCc2c(Cl)cncc2Cl)n1 114695181 CQXYMSOIEPDHNO-UHFFFAOYSA-N 302.186 3.485 0 30 DGAC CN(C)C(=O)Oc1cccc(NC(=O)c2c(F)cccc2F)c1 105882 KCOIHBAAJSXSRX-UHFFFAOYSA-N 320.295 3.278 0 30 DGAC O=C(Nc1cccc(-c2cnco2)c1)[C@@H]1COc2ccccc2O1 145998 LQUVUIUXGDPKQB-KRWDZBQOSA-N 322.320 3.120 0 30 DGAC CCOC(=O)c1cc2c(C)cc(C)cc2nc1C(=O)OCC 32099484 BHBOOGKHOSMXKV-UHFFFAOYSA-N 301.342 3.205 0 30 DGAC O=C(CCN1CCOCC1)c1ccc(Oc2ccccc2)cc1 20412981 RRKBXWMEHNUGNQ-UHFFFAOYSA-N 311.381 3.384 0 30 DGAC C[C@@H](N)c1ccc(CNC(=O)Cc2ccc3c(c2)CCCC3)cc1 429483307 KWXCSPGSCDWMLS-OAHLLOKOSA-N 322.452 3.444 0 30 DGAC NC[C@@H](NC(=O)C[C@H]1CCCc2ccccc21)C1CCCC1 423971654 YTLZLZHZVJYOQD-SJLPKXTDSA-N 300.446 3.130 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 136551144 UMUXWHIFRRFFIF-UKPHBRMFSA-N 307.459 3.488 0 30 DGAC CN[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1 15620 DXQXUBODPOIWLJ-OLZOCXBDSA-N 301.217 3.254 0 30 DGAC C[C@H](CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1 33874434 ICGRWRFQVRVQIH-GOSISDBHSA-N 309.457 3.305 0 30 DGAC C[C@@H](Nc1ncnc2sccc12)c1ccc(-n2cncn2)cc1 9536792 RDLDVWSBADMCBH-LLVKDONJSA-N 322.397 3.445 0 30 DGAC O[C@H](CSc1ccc(Br)cc1)C(F)(F)F 33407134 GGPGUJKIMVOAEX-MRVPVSSYSA-N 301.127 3.464 0 30 DGAC Cc1ccc(CN2CCC(NC(=O)c3ccccc3)CC2)cc1 87257 WBTWQWLXEBZOEO-UHFFFAOYSA-N 308.425 3.389 0 30 DGAC CC(C)COc1ccc(C(=S)NCCN2CCCCC2)cc1 1843355 IMWDOFPCUYJVPE-UHFFFAOYSA-N 320.502 3.472 0 30 DGAC Cc1noc(C)c1-c1nc(CSc2ccccc2N)no1 112688 PHUXNCXULHXLJF-UHFFFAOYSA-N 302.359 3.216 0 30 DGAC C[C@@H]1Nc2cc(C(=O)O)ccc2N(C(=O)OC(C)(C)C)[C@@H]1C 12357162 XHGHOGSAJRLVJA-VHSXEESVSA-N 306.362 3.329 0 30 DGAC CC(C)NC[C@@H](O)COc1ccccc1[C@@H]1C[C@H]2CC[C@H]1C2 255989154 NACJSVRGPPMZRS-LISAXSMJSA-N 303.446 3.328 0 30 DGAC COc1c(C)c(O)c(C=O)c2c1[C@@H](O)C[C@H](c1ccccc1)O2 3581762 DAAVAQORZATFQC-UONOGXRCSA-N 314.337 3.079 0 30 DGAC biogenic,in-vitro COc1ccc(-c2csc3nc(C(=O)O)cn23)c(Cl)c1 3749061 TXBHLOLJORXDAO-UHFFFAOYSA-N 308.746 3.423 0 30 DGAC CON=C1CC(C)(C)Cc2c1c(-c1ccc(OC)cc1)nn2C 5190982 GQILGDPOHGMEDC-UHFFFAOYSA-N 313.401 3.419 0 30 DGAC Cc1cc(Br)ccc1[C@@H](C)NC(=O)C(F)(F)F 2265362247 SMEKZNJIRWVYAT-SSDOTTSWSA-N 310.113 3.497 0 30 DGAC Cc1cccc(Cl)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 235789799 ZKGWODPESLBULZ-XRRVDJEJSA-N 305.761 3.110 0 30 DGAC CC(C)NC[C@@H](O)COc1ccccc1[C@H]1C[C@H]2CC[C@H]1C2 255989153 NACJSVRGPPMZRS-CUSZFKRNSA-N 303.446 3.328 0 30 DGAC C[C@@H]1CCCN(C(=O)Cc2ccc3ccccc3c2)[C@@H]1CCN 404284637 RLBJJKKPTMPBNI-DNVCBOLYSA-N 310.441 3.358 0 30 DGAC Cc1cc(Br)c(OC[C@@H]2CO2)c(Br)c1 1849771 XWEPFVUYXGEZOY-ZETCQYMHSA-N 321.996 3.298 0 30 DGAC O=C(N[C@H]1CCCc2ccccc21)c1cccc2nsnc12 12340937 BHIXBPZSIJCBIN-AWEZNQCLSA-N 309.394 3.499 0 30 DGAC CCCCOC(=O)C1=C(NC(=O)NC2CCCCC2)CCC1 197432318 LGORSSOOWMQQOY-UHFFFAOYSA-N 308.422 3.400 0 30 DGAC Cc1noc(C)c1C(=O)Nc1ccccc1OC(F)(F)F 111942 IHZYRSNVWGLRGD-UHFFFAOYSA-N 300.236 3.442 0 30 DGAC COC(=O)c1cc(OC)c(Br)cc1Br 575713110 PEPOTDFPFMQLFJ-UHFFFAOYSA-N 323.968 3.007 0 30 DGAC O=C(O)CC1(CC(=O)N2CCC(n3cccc3)CC2)CCCC1 118256 KZBFEDIBYNYLIB-UHFFFAOYSA-N 318.417 3.077 0 30 DGAC CC(C)(C)OC(=O)N1CCc2ccc(Br)nc2C1 95774273 BOYMFJZNBYBJCU-UHFFFAOYSA-N 313.195 3.137 0 30 DGAC Cc1ccc(N2C(=O)C[C@H](Sc3cccs3)C2=O)cc1 100393273 JNCNKQYZGADALX-LBPRGKRZSA-N 303.408 3.481 0 30 DGAC COc1ccc(CNC(=O)CC2(CC(=O)O)CCCCC2)cc1 105660 LUJHUOHOIMEDCE-UHFFFAOYSA-N 319.401 3.127 0 30 DGAC O=C(COc1ccccc1)Nc1ccc2c(c1)OC[C@@H]1CCCN21 131167 YWDVLGJLOAVMDY-HNNXBMFYSA-N 324.380 3.065 0 30 DGAC C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@H](O)[C@]2(C)O 96030868 BFCTXQRHIFIDPO-DVDCFJEISA-N 322.489 3.112 0 30 DGAC NCCc1nc2ccc(-c3ccccc3-c3ncco3)cc2[nH]1 2265385033 QZRIXROPLKJLHO-UHFFFAOYSA-N 304.353 3.386 0 30 DGAC N=C(NCc1ccc(Cl)cc1)SCCCc1ncc[nH]1 25757585 MEOJUCPAMSMKFT-UHFFFAOYSA-N 308.838 3.453 0 30 DGAC O=C1CS[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(F)cc1 67217 RUSFAZNIPZEUSM-INIZCTEOSA-N 317.341 3.333 0 30 DGAC CN1N=C2C3CCN(CC3)[C@@H]2[C@@H]1c1ccc(Cl)c(Cl)c1 20421369 UICRCIOMVDHUTQ-GJZGRUSLSA-N 310.228 3.430 0 30 DGAC CCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 34204790 ZDHAVCNXGMRMFZ-UHFFFAOYSA-N 320.458 3.374 0 30 DGAC NCc1ccc(CNC(=O)C2[C@@H]3CCCCCC[C@@H]23)c(F)c1 662830828 VQRNHZWAKMLVKG-HUUCEWRRSA-N 304.409 3.117 0 30 DGAC CC(C)(C)OC(=O)N[C@@H]1COc2c(Br)cccc21 218827877 OKMQJPNDYZKGNF-SNVBAGLBSA-N 314.179 3.407 0 30 DGAC Cc1nnsc1C(=O)Oc1ccccc1N1CCCCC1 152272 WCCPCPGYIHTTCD-UHFFFAOYSA-N 303.387 3.056 0 30 DGAC O[C@@H](COC1=NCNc2cc(Cl)ccc21)c1ccc(F)cc1 155211 XGEGWECHVLQKQI-HNNXBMFYSA-N 320.751 3.359 0 30 DGAC CN(C)C(=S)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 88874 QGGYRTFGXFGSGZ-UHFFFAOYSA-N 317.288 3.037 0 30 DGAC C[C@@H]1C[C@H](NCCOC(=O)c2ccc(N)cc2)CC(C)(C)C1 1995981 GBTMQEMARXAIJP-CJNGLKHVSA-N 304.434 3.230 0 30 DGAC CC1(C)[C@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C2 100098394 MIUIMWWUHROYHQ-PEYYIBSZSA-N 311.422 3.319 0 30 DGAC C[C@@H]1Cc2c1c1c(S(=O)(=O)O)c3c2[C@]2(C)[C@H](C)C[C@]32[C@H](C)C1 267330380 VXUKUAXDNSBCPJ-QVVRXFJPSA-N 318.438 3.334 0 30 DGAC Cn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1 171089 ALMVGFLNSWYCAK-UHFFFAOYSA-N 323.381 3.311 0 30 DGAC COc1cc2c(cc1OC)[C@@H]1[C@@H](CC(C)C)C(=O)CCN1CC2 95829964 QHKOTJDXBVOEMS-HNAYVOBHSA-N 317.429 3.238 0 30 DGAC COc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 14775203 LOQQSHSYGZJEPL-CQSZACIVSA-N 311.381 3.162 0 30 DGAC biogenic COc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1 173195 RCXSKSVGSLTCQS-UHFFFAOYSA-N 304.323 3.243 0 30 DGAC COC(=O)c1cc(Br)c2nc(Cl)sc2c1 396133166 PHFCEUOOJPKEGR-UHFFFAOYSA-N 306.568 3.499 0 30 DGAC Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@@H](C)N)cc2C)c1 237467455 GLFOFXKMALJTCZ-OAHLLOKOSA-N 312.413 3.368 0 30 DGAC NC(=O)C1=CN(Cc2ccc(Cl)cc2)CC[C@H]1C(F)(F)F 127030 FOFMLTXUTJJHJN-GFCCVEGCSA-N 318.726 3.093 0 30 DGAC CCOC(=O)c1sc([C@@H]2COc3ccccc3O2)nc1C 168723 MOSJTQZOIWTIRU-LBPRGKRZSA-N 305.355 3.141 0 30 DGAC O=C(Nc1ccc(-n2cccn2)cc1)c1cccc2nsnc12 12340963 OSRCCJJVFIXWDA-UHFFFAOYSA-N 321.365 3.129 0 30 DGAC O=C(c1cccc(I)c1)C(F)(F)F 2579832 SRNKHCYJNSITRM-UHFFFAOYSA-N 300.017 3.036 0 30 DGAC CCOC(=O)c1cnc(Nc2nc(C(C)(C)C)cs2)nc1C 141670 KRXPKGKQQLMKJS-UHFFFAOYSA-N 320.418 3.459 0 30 DGAC Fc1ccc2nc(C(F)(F)F)cc(N3CCOCC3)c2c1 171500 YKLFMOMVAFNGQX-UHFFFAOYSA-N 300.255 3.229 0 30 DGAC O=C(NCc1ccccc1)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 158573 IXGHFFIUANXKNX-INIZCTEOSA-N 314.772 3.149 0 30 DGAC CCOC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O 22008704 WFOACHMUKAYSPW-UHFFFAOYSA-N 309.724 3.306 0 30 DGAC O=C(Nc1cccnc1Cl)c1cc(Cl)nnc1Cl 137700072 KHOUBIFOKOGWHS-UHFFFAOYSA-N 303.536 3.084 0 30 DGAC CCOC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C 44138340 ASOVJULXRZCTEI-UHFFFAOYSA-N 318.167 3.211 0 30 DGAC CC[C@H](C)[C@@H]1C=C([C@H](O)CC(=O)CC(=O)O)[C@@H]([C@H](C)CC)C1 257485925 MQETZQLZTJUQHR-BFTSITSZSA-N 310.434 3.436 0 30 DGAC endogenous,in-man O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@H]1c1cccnc1 105683 SIKAKERNILXQAG-HNNXBMFYSA-N 322.817 3.261 0 30 DGAC Cc1c(C2=NN[C@@](O)(C(F)(F)F)C2)sc2ccccc12 114823 GNNHTLAQHQQVGJ-LBPRGKRZSA-N 300.305 3.158 0 30 DGAC CCCSc1ncccc1C(=O)Nc1cccc2nonc12 4334894 IFIJKWGUGCTPBY-UHFFFAOYSA-N 314.370 3.372 0 30 DGAC C[C@@H]1Cc2c1c1c(S(=O)(=O)O)c3c2[C@]2(C)[C@H](C)C[C@@]32[C@H](C)C1 267330374 VXUKUAXDNSBCPJ-BYZPTLHOSA-N 318.438 3.334 0 30 DGAC CN(Cc1ccc(F)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 745943748 JFQOXARYSSEQLX-HNNXBMFYSA-N 308.397 3.267 0 30 DGAC COc1nc(-c2cc(C)c(Cl)nn2)ccc1-n1cnc(C)c1 1776031956 GQCGNCGLIIBMTR-UHFFFAOYSA-N 315.764 3.003 0 30 DGAC CC(C)(C)NC[C@@H](O)COc1ccc(O)cc1C1CCCC1 111452708 PYXBIIXXYVBVLU-OAHLLOKOSA-N 307.434 3.178 0 30 DGAC COc1ccc(-c2csc3nc(C(=O)O)cn23)cc1Cl 3749017 OUZOPDNMGSMULC-UHFFFAOYSA-N 308.746 3.423 0 30 DGAC O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccccc1 143536 SRPXOSLKGTZMHP-UHFFFAOYSA-N 300.339 3.142 0 30 DGAC Cc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1 123022 BXWMNKKXEWVDKU-UHFFFAOYSA-N 315.316 3.383 0 30 DGAC Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1 1911570972 AFOVOYRODSYDMK-UHFFFAOYSA-N 323.318 3.220 0 30 DGAC Cc1cc(C)c(-n2nnnc2SCC(=O)C(C)(C)C)c(C)c1 102962 NLERGVLAVIYTCA-UHFFFAOYSA-N 318.446 3.295 0 30 DGAC Sc1nn(Cc2ccccc2)c(=NCc2ccccc2)s1 254824016 NNBYRVSNZJVKNF-UHFFFAOYSA-N 313.451 3.383 0 30 DGAC CSc1ncccc1C(=O)N=[S@](C)(=O)c1ccccc1 13466091 HMAPMWDQKLWHMJ-HXUWFJFHSA-N 306.412 3.101 0 30 DGAC O=C(Nc1cccc(-c2cnco2)c1)[C@H]1COc2ccccc2O1 146004 LQUVUIUXGDPKQB-QGZVFWFLSA-N 322.320 3.120 0 30 DGAC Cc1noc(C)c1C(=O)Sc1nccc(C(F)(F)F)n1 117438 ITTOPOCCIZMSCS-UHFFFAOYSA-N 303.265 3.033 0 30 DGAC O=C(NN=Cc1ccc(Oc2ccccc2)cc1)c1csnn1 8781557 KNVSHXMZFIMSRT-UHFFFAOYSA-N 324.365 3.094 0 30 DGAC CC(=O)[C@H]1CNc2ccc(Cl)cc2[C@@]1(O)c1ccccc1 101970 FWEJPMWKOBSNCW-WBVHZDCISA-N 301.773 3.207 0 30 DGAC O=C1c2ccsc2CCC1(Br)Br 39711881 IQFUZHCHKQSSOE-UHFFFAOYSA-N 310.010 3.363 0 30 DGAC CCOC(=O)NC(N1CCCCC1)(C(F)(F)F)C(F)(F)F 20458899 PYTVZBHRDYQZHD-UHFFFAOYSA-N 322.249 3.039 0 30 DGAC COc1cccc(Cc2nnc(-c3ccc4c(c3)OCO4)o2)c1 158268 SGYMHSCXJAJFBN-UHFFFAOYSA-N 310.309 3.065 0 30 DGAC COc1ccc(C(=O)COc2cc(=O)oc3ccccc23)cc1 70276 YTLHWMIWWNREQQ-UHFFFAOYSA-N 310.305 3.063 0 30 DGAC CCOC(=O)c1cc2cc(C)cc(C)c2nc1C(=O)OCC 32099543 YKSIVSIBUZGWQC-UHFFFAOYSA-N 301.342 3.205 0 30 DGAC C[C@H](C(=O)NC1(CN)CCCCC1)c1ccc(Cl)s1 639000198 VYKHCKNLQRMUQV-JTQLQIEISA-N 300.855 3.283 0 30 DGAC CN1C(=O)CN(C2CCCCC2)C(=O)c2cc(Cl)ccc21 36047529 YJEUOCLNXOYAOG-UHFFFAOYSA-N 306.793 3.091 0 30 DGAC O=C(O)c1ccnc(-c2cccc(-c3cc(C(=O)O)ccn3)c2)c1 96336282 TVONAVVPQCMKFT-UHFFFAOYSA-N 320.304 3.207 0 30 DGAC CCCCOCN1C(=O)N=C(O)[C@](CC)(c2ccccc2)C1=O 2005620 SCVDLQPDZIQFRK-KRWDZBQOSA-N 318.373 3.027 0 30 DGAC O=C(Nc1ccc(C(F)(F)F)cc1)O[C@H]1CN2CCC1CC2 129812 GTZHUHCBWQDDDM-ZDUSSCGKSA-N 314.307 3.348 0 30 DGAC FC(F)(F)c1cnc2c(I)c[nH]c2c1 44713064 WRXIDCBLQGWXOC-UHFFFAOYSA-N 312.032 3.186 0 30 DGAC CNC(=S)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 112478 KWBZYVBRJHINRL-GFCCVEGCSA-N 313.348 3.134 0 30 DGAC COCc1cc(N2CCCCC2)nc(-c2csc(C)n2)n1 123744 WVIGLKVIDHIXNR-UHFFFAOYSA-N 304.419 3.045 0 30 DGAC CCCCCCCCCCCC[C@H](O)C[S@](=O)CC(=O)O 111897048 QEPDPIFEHYSLMP-YCRPNKLZSA-N 320.495 3.492 0 30 DGAC Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c(Cl)c1 235787847 PABBXIJXTAUCPC-GFCCVEGCSA-N 313.781 3.169 0 30 DGAC Nc1cccc2c(S(=O)(=O)NC3CCCCC3)cccc12 173240 SCDSQHUSQDFBLN-UHFFFAOYSA-N 304.415 3.033 0 30 DGAC CC(=O)[C@@H]1CNc2ccc(Cl)cc2[C@]1(O)c1ccccc1 101983 FWEJPMWKOBSNCW-DOTOQJQBSA-N 301.773 3.207 0 30 DGAC Nc1ncnc2c1[C@@H](c1cccc(OCc3ccccc3)c1)C=N2 95933277 WJIPVIAUQHRXMB-MRXNPFEDSA-N 316.364 3.486 0 30 DGAC O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1 157053 WZKABPQUASQOAG-UHFFFAOYSA-N 317.288 3.228 0 30 DGAC O=c1ss/c(=N/Cc2ccccc2)n1Cc1ccccc1 100053683 ICQNGKGHBDXEOT-BMRADRMJSA-N 314.435 3.121 0 30 DGAC O=C(Nc1cccc(-c2nnco2)c1)C(Cl)(Cl)Cl 106966 RAZPYLRDDUAPKS-UHFFFAOYSA-N 306.536 3.045 0 30 DGAC CCCc1cc(O)n2nc(-c3cc(OC)cc(OC)c3)cc2n1 100255206 RENATZLGAIAQDZ-UHFFFAOYSA-N 313.357 3.072 0 30 DGAC COC(=O)c1ccc(Br)cc1OCC(F)(F)F 725327978 AYWDNPZOXDUXJS-UHFFFAOYSA-N 313.069 3.177 0 30 DGAC N=c1nc(C=Cc2ncc(C(F)(F)F)cc2Cl)cc[nH]1 2265276299 OTAPCPYCAYGAFW-UHFFFAOYSA-N 300.671 3.127 0 30 DGAC S=c1nc2nc(N3CCc4ccccc43)ncc2c(S)[nH]1 160104 BZNGLAXXPOXPLH-UHFFFAOYSA-N 313.411 3.065 0 30 DGAC O=S1(=O)c2cc(Br)ccc2-c2cccc(F)c21 210588949 OZARHUGNRLXUTA-UHFFFAOYSA-N 313.147 3.401 0 30 DGAC COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(N)nc1 40435077 SXRGNIREDVQNBC-UHFFFAOYSA-N 308.263 3.030 0 30 DGAC CC(C)(C)OC(=O)N1CCC[C@@]2(Cc3ccccc3NC2=O)C1 40443091 UNDQJEFTFVAITA-GOSISDBHSA-N 316.401 3.199 0 30 DGAC COc1ccc(NC(=S)NC(=O)c2c(F)cccc2F)cc1 76390 VJVVCMYLDHEEBN-UHFFFAOYSA-N 322.336 3.100 0 30 DGAC Clc1nnc(-c2ccccc2)cc1I 35069197 OFICQSGJGFUWDS-UHFFFAOYSA-N 316.529 3.402 0 30 DGAC C=CCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@H](c1ccc(F)cc1)C2 263588995 BNBZBLRBYOEGLO-NXOAAHMSSA-N 303.377 3.121 0 30 DGAC CC[C@H](C)[C@@H]1C=C([C@H](O)CC(=O)CC(=O)O)[C@@H]([C@@H](C)CC)C1 5925403 MQETZQLZTJUQHR-QMHOLRBPSA-N 310.434 3.436 0 30 DGAC endogenous,in-man COC(=O)c1sc(OC)cc1OC(=O)c1ccccc1C 116139 SBMZMFWCVCNYAK-UHFFFAOYSA-N 306.339 3.071 0 30 DGAC O=C1C=CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1045222 JHZCAULQGITDAV-UHFFFAOYSA-N 309.165 3.154 0 30 DGAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)CCO 145687 NSXOIYLTWOXRTJ-UHFFFAOYSA-N 322.792 3.194 0 30 DGAC CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc2c1=O 5884201 OYOCMPYWVOGNFW-UHFFFAOYSA-N 323.348 3.380 0 30 DGAC C[C@H](N)c1ccc(CNC(=O)Cc2ccc3c(c2)CCCC3)cc1 429483306 KWXCSPGSCDWMLS-HNNXBMFYSA-N 322.452 3.444 0 30 DGAC O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CN2CCC1CC2 129792 ICRZZDIEZKUSAH-CYBMUJFWSA-N 314.307 3.348 0 30 DGAC CCCc1ccc(-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1 114265 YTQOOLFFYQSJAS-UHFFFAOYSA-N 322.430 3.402 0 30 DGAC O=C(c1cccs1)N1CCN(c2cccc3[nH]ccc23)CC1 135883 QLBCEVUYHAKMRP-UHFFFAOYSA-N 311.410 3.192 0 30 DGAC O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccn1 4347898 AGTMNWJQBPSYNZ-UHFFFAOYSA-N 302.333 3.074 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 141845321 GUEPQZPIDAMNPX-IAGOWNOFSA-N 316.445 3.375 0 30 DGAC O=C(O)CCSC(SCCC(=O)O)c1ccccc1 2004493 KSXRJLUOKLRLEN-UHFFFAOYSA-N 300.401 3.101 0 30 DGAC Cc1cc(NC(=O)C(Cl)(Cl)Cl)n(-c2ccccc2)n1 165281 YQHIHCXIPDTEDT-UHFFFAOYSA-N 318.591 3.489 0 30 DGAC CCOC(=O)Cc1csc(NC(=O)Nc2ccc(C)cc2)n1 160240 PBQXBROZPMVUQR-UHFFFAOYSA-N 319.386 3.201 0 30 DGAC Nc1nn(C(=O)c2ccccc2Br)c2ccccc12 74942551 FPVGPUPVGRMIOD-UHFFFAOYSA-N 316.158 3.070 0 30 DGAC in-vitro CCOC(=O)C1CCN(C(=S)Nc2ccc(C)cc2C)CC1 66996 QRWQRVDTPXXBHR-UHFFFAOYSA-N 320.458 3.275 0 30 DGAC CC(C)(C)OC(=O)N1Cc2c(F)c(Cl)nc(Cl)c2C1=O 117713189 HABPUQRAKKBZJJ-UHFFFAOYSA-N 321.135 3.418 0 30 DGAC FC(F)(F)c1nnnn1-c1ccc(OCc2ccccc2)cc1 138235708 PHMJZCMURONFOQ-UHFFFAOYSA-N 320.274 3.260 0 30 DGAC COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CCC[C@H]1C)C2=O 32267345 GRCGJNQSUAPUMF-VPTHRUTESA-N 324.760 3.060 0 30 DGAC COc1cc2c(cc1OC)[C@H]1[C@@H](CC(C)C)C(=O)CCN1CC2 95829962 QHKOTJDXBVOEMS-KXBFYZLASA-N 317.429 3.238 0 30 DGAC OCc1cccc(-c2cn3cc(Br)ccc3n2)c1 218168836 FJJUFFAFCOZXTM-UHFFFAOYSA-N 303.159 3.256 0 30 DGAC COc1cc2c(cc1OC)[C@@H]1[C@H](CC(C)C)C(=O)CCN1CC2 95829965 QHKOTJDXBVOEMS-DNVCBOLYSA-N 317.429 3.238 0 30 DGAC COC(CSc1ccc(I)cc1)OC 15042049 DSKKURRDQNPUKN-UHFFFAOYSA-N 324.183 3.002 0 30 DGAC c1ccc(-c2ccc([C@H]3NN=C4C5CCN(CC5)[C@H]43)cc2)cc1 20421350 CUZHDJQEYPOZRS-QUCCMNQESA-N 303.409 3.448 0 30 DGAC CN1c2ccccc2C(=O)N[C@@H]1c1cc(Br)cs1 90847 KKSQLABLZWFWKW-LBPRGKRZSA-N 323.215 3.389 0 30 DGAC CCOC(=O)Cn1c(-c2ccc(OC)cc2)nc2ccccc21 40249809 BALPIRBGZZMXQW-UHFFFAOYSA-N 310.353 3.275 0 30 DGAC Cc1cc(C(=O)NCc2csc(-c3cccs3)n2)no1 131587 HDDKWUKQLOBPBH-UHFFFAOYSA-N 305.384 3.098 0 30 DGAC CN(C)CCOC[C@@H](O)c1cccc(Oc2ccccc2)c1 33898785 GYZMCSGSNDMCTD-GOSISDBHSA-N 301.386 3.091 0 30 DGAC FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 78789 IRFDEDLBWHFGGS-UHFFFAOYSA-N 319.290 3.384 0 30 DGAC CC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1 39351798 DHJOLNKVLZRNGD-UHFFFAOYSA-N 308.422 3.484 0 30 DGAC COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccs2)cc1 141862 OUUQNRCQRBJSHC-CQSZACIVSA-N 323.439 3.283 0 30 DGAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@]13CC[C@]2(O)[C@H](O)C3 263584294 PAMNOUDFJQSYMD-CPPNMTBBSA-N 314.425 3.114 0 30 DGAC C[S@@](=O)c1sc(Br)c2c1C(=O)CC(C)(C)C2 4350316 LMGAKQVISWYDBE-INIZCTEOSA-N 321.261 3.403 0 30 DGAC Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12 119550 HHXGGNANPXOBHN-UHFFFAOYSA-N 308.409 3.340 0 30 DGAC O=C(O)c1ccc(Br)c(OC(F)(F)F)c1F 97758933 IXFAQDWACWVXRW-UHFFFAOYSA-N 303.005 3.185 0 30 DGAC COC(=O)c1c(CCc2ccc(OC)cc2)cccc1OC 136289042 BAWGEKOJJBYDKL-UHFFFAOYSA-N 300.354 3.276 0 30 DGAC CCOC(=O)c1cc2cc(CC)ccc2nc1C(=O)OCC 32099583 XVKQFGRPDNJKHN-UHFFFAOYSA-N 301.342 3.151 0 30 DGAC CC(C)NC[C@H](O)COc1ccccc1[C@H]1C[C@H]2CC[C@H]1C2 255989156 NACJSVRGPPMZRS-OVWQWFNUSA-N 303.446 3.328 0 30 DGAC CC(C)(CC(=O)O)CC(=O)Nc1ccc(OC(F)F)cc1 156460 BIDJVYBDGZDEOU-UHFFFAOYSA-N 301.289 3.118 0 30 DGAC NC[C@@H](NC(=O)Cc1ccc2ccccc2c1)C1CCCCC1 238070322 ZVIHMXOXPJNWDQ-LJQANCHMSA-N 310.441 3.406 0 30 DGAC O=C(CSc1nc2ccccc2o1)NC1Cc2ccccc2C1 171456 LWFGNOPBGVPBKR-UHFFFAOYSA-N 324.405 3.204 0 30 DGAC COc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1N 115764206 LOFCYCRPQLTJOE-UHFFFAOYSA-N 322.405 3.056 0 30 DGAC COC(=O)c1sccc1Oc1nccc(C(F)(F)F)n1 66459 UOVDRWDPOJVHFS-UHFFFAOYSA-N 304.249 3.136 0 30 DGAC Nc1c(Br)cnc2ccc(OC(F)(F)F)cc12 41702289 CMKJKYWKVOPSNR-UHFFFAOYSA-N 307.069 3.478 0 30 DGAC Cc1cccc(Cl)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100242241 ZKGWODPESLBULZ-UKJIMTQDSA-N 305.761 3.110 0 30 DGAC COc1ccccc1[C@@H]1CCc2c(OC)cc(O)c(OC)c2O1 263584500 VDDIVIHDFZKZAB-HNNXBMFYSA-N 316.353 3.484 0 30 DGAC O=C(Nc1ccccc1C(=O)Nc1nncs1)c1ccccc1 144063 WPONSKHNDAEGGR-UHFFFAOYSA-N 324.365 3.043 0 30 DGAC CN1[C@H]2CC[C@H]1CC(NC(=O)CSc1ccc(Cl)cc1)C2 100243769 XUJCMFOKNVUYGL-KBPBESRZSA-N 324.877 3.174 0 30 DGAC CCOC(=O)CC(C(=O)OCC)=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 2265340037 CERSLUYUTAKPSN-KPWCQOOUSA-N 306.402 3.255 0 30 DGAC COC(=O)Sc1nc2ccccc2nc1SC(=O)OC 2032937 GSGMRLJVCKMZIU-UHFFFAOYSA-N 310.356 3.347 0 30 DGAC Cc1ccc(-c2cc(Cc3ccc(N(C)C)cc3)c(=O)[nH]n2)cc1 13657776 KEHLVCOTYMFEGG-UHFFFAOYSA-N 319.408 3.402 0 30 DGAC CC(C)(C)OC(=O)N1CCc2nc(Br)ccc2C1 95761831 WFUYJEPDASLKLB-UHFFFAOYSA-N 313.195 3.137 0 30 DGAC CCN(CC)CCOC(=O)C1(c2cccc(OC)c2)CCCC1 33864587 VNWWXRWDWOUZHU-UHFFFAOYSA-N 319.445 3.392 0 30 DGAC Cc1cc2occ(C(=O)N3CCC(CCN)CC3)c2cc1C 653256297 OCXSNCZHRLXUGT-UHFFFAOYSA-N 300.402 3.251 0 30 DGAC CCOC(=O)C1CCN(C(=S)Nc2c(C)cccc2C)CC1 66970 XYWPHWMDNNWWPH-UHFFFAOYSA-N 320.458 3.275 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@](O)(Cc2cccc(Cl)c2)C1 88613680 OJCKLYBJYLDRFS-MRXNPFEDSA-N 311.809 3.254 0 30 DGAC in-vitro O=C(O)CSCC(=O)Nc1ccccc1-c1ccccc1 148189 WIYHEPGIYFLZLK-UHFFFAOYSA-N 301.367 3.110 0 30 DGAC O=C1Nc2c(Br)cc(Br)cc2CO1 38634245 RQJFMNQNCRVVFJ-UHFFFAOYSA-N 306.941 3.274 0 30 DGAC COc1ccc([C@@H]2C(=O)[C@@H](OC(C)=O)[C@H]2c2ccccc2)cc1 40435011 XJHZNBOVVXFPDW-LNLFQRSKSA-N 310.349 3.077 0 30 DGAC O=C(Nc1ccc(F)cc1F)C(=S)NCc1cccs1 3158505 DXSKFWAZDOPOTM-UHFFFAOYSA-N 312.366 3.082 0 30 DGAC C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(F)c1 731669068 CLPMELIACJJREM-CYBMUJFWSA-N 308.397 3.267 0 30 DGAC Cc1cc(C(N)=O)nn1-c1c(Cl)cc(Cl)cc1Cl 115208 YMESRCOQWUEEEP-UHFFFAOYSA-N 304.564 3.240 0 30 DGAC CCCCOCN1C(=O)N=C(O)[C@@](CC)(c2ccccc2)C1=O 2005619 SCVDLQPDZIQFRK-QGZVFWFLSA-N 318.373 3.027 0 30 DGAC Cc1noc(C)c1C(=O)NC(=N)C12CC3CC(CC(C3)C1)C2 20223811 GVOJYZBPJJDSMY-UHFFFAOYSA-N 301.390 3.215 0 30 DGAC CC(C)(C)OC(=O)N1CCC(O)(c2cccc(F)c2F)CC1 145489992 OZOVTNVWVJIKID-UHFFFAOYSA-N 313.344 3.183 0 30 DGAC COc1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1C 148418 PUIJCAAXZKXCNN-UHFFFAOYSA-N 302.378 3.370 0 30 DGAC C[C@@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)c1ccccc1 33910884 KGOFKCILZHZVDV-QAPCUYQASA-N 322.408 3.055 0 30 DGAC C/C=C/C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 171634 CBUVBSYMROWUFM-NSCUHMNNSA-N 315.804 3.113 0 30 DGAC CN(Cc1ccc([N+](=O)[O-])cc1)N=Nc1ccc(C(=O)O)cc1 17062161 WQUKDBHBKGMTDS-UHFFFAOYSA-N 314.301 3.424 0 30 DGAC CCOC(=O)[C@]1(Cc2ccccc2C(F)(F)F)CCCNC1 72233042 DVWXCQOQCHWXOL-HNNXBMFYSA-N 315.335 3.181 0 30 DGAC O=S(=O)(Cc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@@H]1O 74662 YQRXKLYEOGZSBY-STQMWFEESA-N 323.241 3.212 0 30 DGAC COc1cc2c(cc1Cl)C(=O)[C@@](F)(c1ccccc1)C(=O)N2 134259 LMERJRVGFBHEIQ-INIZCTEOSA-N 319.719 3.348 0 30 DGAC CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccc(Cl)cc1 71668869 ZDDFJXPOPQRIOR-AWEZNQCLSA-N 310.825 3.091 0 30 DGAC O=C(NCCc1ccc(Cl)cc1)c1ccc2nccnc2c1 156491 NLGINEQQBAUEQS-UHFFFAOYSA-N 311.772 3.256 0 30 DGAC Cc1c(-c2ccnn2C(=O)c2ccco2)cnn1-c1ccccc1 4390818 LZYHSKBBEATXKF-UHFFFAOYSA-N 318.336 3.326 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CC(=O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 33902842 ARAPFCZLRWLJAA-LZBOESDWSA-N 302.414 3.058 0 30 DGAC CC(=O)[C@H]1CC[C@H]2[C@@H]3CC#CCC(=O)CCC(=O)[C@H]3CC[C@@]12C 3649783 RITYYQSDASPQSY-GJNTUIEKSA-N 314.425 3.350 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@]12CCN(Cc1ccccc1)C2 85223551 BZXZGQDQJSTACC-SFHVURJKSA-N 302.418 3.272 0 30 DGAC NC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccco1 117138 WKUBAPNTBWINOY-UHFFFAOYSA-N 312.350 3.359 0 30 DGAC CCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1 123864 ODGMHORCOSICIA-UHFFFAOYSA-N 311.263 3.416 0 30 DGAC O[C@@H](CSc1nc(-c2ccccc2)ns1)C(F)(F)F 1025982 ZCQCVBZXZYXFTR-QMMMGPOBSA-N 306.334 3.220 0 30 DGAC CCCc1c(O)ccc2c1O[C@](C)(CCC(=O)OC)CC2=O 133075 CKLSQEOWANTQPY-QGZVFWFLSA-N 306.358 3.022 0 30 DGAC Cc1onc(-c2ccccc2)c1N1C(=O)CCN(C(C)C)C1=O 152892 GSCGSCCEJHFXGQ-UHFFFAOYSA-N 313.357 3.217 0 30 DGAC O=C(CSCCOc1ccccc1)NCc1cccs1 2158233 GTQKVTNTKQJOIX-UHFFFAOYSA-N 307.440 3.177 0 30 DGAC CN1c2ccccc2C(=O)N[C@H]1c1cc(Br)cs1 90842 KKSQLABLZWFWKW-GFCCVEGCSA-N 323.215 3.389 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 162061 UMUXWHIFRRFFIF-UNEWFSDZSA-N 307.459 3.488 0 30 DGAC O=C(Nc1cccs1)Nc1ccccc1N1CCOCC1 153974 OLPMYVVSZUBQRF-UHFFFAOYSA-N 303.387 3.229 0 30 DGAC CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)C2CC1(C(=O)O)C2 2265384896 FKWGJQCEINTURP-JZLYGMAVSA-N 303.358 3.212 0 30 DGAC CC(C)(C)OC(=O)[C@@H]1[C@H]2C=CC[C@H]2CN1C(=O)OC(C)(C)C 263584081 JMYRVXNMBXDBHQ-AVGNSLFASA-N 309.406 3.140 0 30 DGAC COc1ccc(NC[C@@H](O)CSc2ccc(OC)cc2)cc1 108924 WOZMFPSJTHTPBW-CQSZACIVSA-N 319.426 3.269 0 30 DGAC CSc1nc2nc(C)c(CC=Cc3ccccc3)c(O)n2n1 2265270006 QXTNZQXHZDHIJW-UHFFFAOYSA-N 312.398 3.116 0 30 DGAC Cc1cccc(Cl)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247901803 ZKGWODPESLBULZ-YRRQLQLVSA-N 305.761 3.110 0 30 DGAC CCOC(=O)c1[nH]c2c(c1Br)CCC(F)(F)C2 261508528 UGKLLACSYBRPAM-UHFFFAOYSA-N 308.122 3.078 0 30 DGAC Clc1nc(Br)c(I)s1 584642338 DQABICFDDLQMPK-UHFFFAOYSA-N 324.368 3.164 0 30 DGAC FC(F)(F)c1cc(Cl)c2nc(-c3nnc(S)o3)cn2c1 117501 AFDXOAHZFKRLGC-UHFFFAOYSA-N 320.683 3.345 0 30 DGAC COc1ccc(C=Cc2nc3ccccc3[nH]c2=O)cc1OC 2265279746 JBOAUSHJSLPSDC-UHFFFAOYSA-N 308.337 3.111 0 30 DGAC CN(C)C(C)(C)Cc1ccc(I)cc1 33902485 PZIVQNCOTRXRLT-UHFFFAOYSA-N 303.187 3.174 0 30 DGAC CCOC(=O)c1c[nH]c(SCC(=O)c2ccc(Cl)cc2)n1 150036 GMEVZWMIAJZDKE-UHFFFAOYSA-N 324.789 3.215 0 30 DGAC CCCCCCCCCCCC[C@@H](O)C[S@](=O)CC(=O)O 111897050 QEPDPIFEHYSLMP-QVKFZJNVSA-N 320.495 3.492 0 30 DGAC O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1 170994 IYDCDHBEHCCNFF-UHFFFAOYSA-N 307.231 3.494 0 30 DGAC O=C(CSc1nccc(-c2cccnc2)n1)Nc1ccccc1 172395 HNFYALCWFIEQCA-UHFFFAOYSA-N 322.393 3.269 0 30 DGAC COC(=O)c1ccccc1NC(=S)Nc1ccc(Cl)cn1 1045294 YLTWPKJSTGFGPD-UHFFFAOYSA-N 321.789 3.331 0 30 DGAC COC(=O)CC[P@@]1(=O)Oc2ccccc2-c2ccccc21 143989506 DYZCIFRVAXREBL-OAQYLSRUSA-N 302.266 3.213 0 30 DGAC CC(=O)Nc1ccc(OC(=O)c2cnoc2C(C)(C)C)cc1 12369132 DBMDMASRPVIGPZ-UHFFFAOYSA-N 302.330 3.150 0 30 DGAC Cc1nc(SCC(=O)C(C)(C)C)[nH]c(=O)c1CCC(C)C 18182042 QMGUTJQSTQAVHI-UHFFFAOYSA-N 310.463 3.374 0 30 DGAC O=C1NCC2(CCN(Cc3ccccc3)CC2)[C@@H]1c1ccccc1 196190816 HFACVTOTLWKAST-LJQANCHMSA-N 320.436 3.182 0 30 DGAC Brc1cncc2c1CCN(Cc1ccccc1)C2 219101627 UKLUNKWSPKHEIV-UHFFFAOYSA-N 303.203 3.402 0 30 DGAC CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]12 252428724 XJDKOJOQGJURFT-VKKKGTNTSA-N 321.298 3.407 0 30 DGAC COc1ccc(C=CS(=O)(=O)Nc2ccccc2)cc1OC 2265279345 CYEHRSHBEIDVII-UHFFFAOYSA-N 319.382 3.116 0 30 DGAC CC(C)(C)c1csc(CS(=O)(=O)c2cccs2)n1 125237 AKKHTBQLACNQBC-UHFFFAOYSA-N 301.458 3.476 0 30 DGAC COC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2)CSC1 125983 GZVNSVZTYXLXEU-UHFFFAOYSA-N 319.304 3.171 0 30 DGAC O=CC1=C(N2CCOCC2)C(=Cc2ccc(Cl)cc2)CC1 6414842 OQZDLJMXSLAJPF-UHFFFAOYSA-N 303.789 3.302 0 30 DGAC CCOC(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC 32285499 OJBVVJORRJKHMW-UHFFFAOYSA-N 320.341 3.051 0 30 DGAC O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1F 147548836 KRRCUHVOYUFTBK-CVEARBPZSA-N 317.335 3.265 0 30 DGAC CCOC(=O)CCS[C@@H](C(=O)OCC)c1ccccc1C 256169348 KZAQKZNNXJQDMI-OAHLLOKOSA-N 310.415 3.286 0 30 DGAC CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3=O 22065530 HNWLARFJUBQIQT-KRWDZBQOSA-N 301.342 3.023 0 30 DGAC in-vitro CC(=O)c1sc(-c2ccc(Br)cc2)nc1CO 139281816 AQVZTXOPVTUEPD-UHFFFAOYSA-N 312.188 3.268 0 30 DGAC CC(C)NC[C@H](O)COc1ccccc1[C@@H]1C[C@H]2CC[C@H]1C2 255989155 NACJSVRGPPMZRS-NBOOPKSLSA-N 303.446 3.328 0 30 DGAC Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 204218502 SURJKKNKPHRBHP-CQSZACIVSA-N 307.365 3.428 0 30 DGAC CC(C)c1cccc2c1O[C@@H](C(C)C)C(=S)N2CC(=O)O 3761 CLDJCRWXLDLJLO-AWEZNQCLSA-N 307.415 3.445 0 30 DGAC biogenic,investigational O=S(=O)(c1ccccc1F)N1CC=C(c2ccccc2)CC1 129886 BSDKESNAGBEQMP-UHFFFAOYSA-N 317.385 3.304 0 30 DGAC Cc1ccc(Oc2c(C)nc(C)nc2OC(=O)N(C)C)cc1 123243 DKLBDUZZOCXTPF-UHFFFAOYSA-N 301.346 3.255 0 30 DGAC c1ccc(Cn2cc(CNC[C@H]3Cc4ccccc43)cn2)cc1 378902042 XJNSEAXMHHUBRQ-LJQANCHMSA-N 303.409 3.361 0 30 DGAC Cc1ccc(Oc2ncccc2NS(C)(=O)=O)c2c1CCC2 146137 ZIHLYCARQHNWRQ-UHFFFAOYSA-N 318.398 3.043 0 30 DGAC CSc1ccc(OC[C@@H](O)CNC(C)C)c2ccccc12 3647642 BWLHQACTUPVMMP-ZDUSSCGKSA-N 305.443 3.299 0 30 DGAC C[C@]12CC(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 34316603 ULUCIWJVXFEWAS-OSJMQMFZSA-N 302.414 3.058 0 30 DGAC Cc1cc(S(=O)(=O)c2cc(C)c(O)cc2C)c(C)cc1O 34383473 QVKJTLXSMQPTEU-UHFFFAOYSA-N 306.383 3.164 0 30 DGAC O=c1[nH]c2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 160558 CETDQRDEQCLZJA-UHFFFAOYSA-N 320.373 3.408 0 30 DGAC CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O 34615397 GOIICNMUGIQACW-UHFFFAOYSA-N 309.321 3.269 0 30 DGAC CC(C)(C)OC(=O)N1CC2(C1)CC(C(=O)O)(c1ccccc1)C2 1535646056 PHPQGTAXSDHJKR-UHFFFAOYSA-N 317.385 3.040 0 30 DGAC COC(=O)C(NC(=O)OC(C)(C)C)=C1CCC(F)(F)CC1 698514717 NORXEDFYNYSASR-UHFFFAOYSA-N 305.321 3.148 0 30 DGAC COC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1 147490694 VYDBZSOTMANXOD-UHFFFAOYSA-N 317.385 3.497 0 30 DGAC COc1ccc([C@@H]2CCN2S(=O)(=O)c2ccc(C)cc2)cc1 90547456 RFYOLQWRUOYQGJ-KRWDZBQOSA-N 317.410 3.139 0 30 DGAC O=C(C1CCCCC1)N1CCN(c2cccc3[nH]ccc23)CC1 135888 VIOPRSRVDVIOSD-UHFFFAOYSA-N 311.429 3.397 0 30 DGAC CCOC(=O)c1nc(C(F)(F)F)sc1Br 261507467 IXDBFUPHDUXUPL-UHFFFAOYSA-N 304.087 3.101 0 30 DGAC O=C(/C=C/c1ccc(-c2cccs2)s1)N1CCOCC1 36047231 FUIGWBKYNMPTSA-GQCTYLIASA-N 305.424 3.349 0 30 DGAC CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 140586461 VDGLAELDDQFBLJ-RBUKOAKNSA-N 309.409 3.465 0 30 DGAC CC(C)CCOc1ccc(C(=S)NCCN2CCCC2)cc1 1841856 JNTPSKCIAPNPJR-UHFFFAOYSA-N 320.502 3.472 0 30 DGAC O=C(Nc1cccc(-c2ncon2)c1)C(Cl)(Cl)Cl 106979 ZIKSIAQVWSCLQS-UHFFFAOYSA-N 306.536 3.045 0 30 DGAC CSc1ccc(OC[C@H](O)CNC(C)C)c2ccccc12 3647644 BWLHQACTUPVMMP-CYBMUJFWSA-N 305.443 3.299 0 30 DGAC C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cn1 139734873 KPRNIARBGGDHDZ-MRVPVSSYSA-N 301.184 3.430 0 30 DGAC COC(=O)c1ccc(Br)c(OCC(F)(F)F)c1 117573682 KIUAWNHTCCQVBP-UHFFFAOYSA-N 313.069 3.177 0 30 DGAC CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H]1Cc1cc(N)ccc1C2 196534900 SKKBWURNQJUTGZ-WOSRLPQWSA-N 302.418 3.287 0 30 DGAC O[C@H](COC1=NCNc2cc(Cl)ccc21)c1ccc(F)cc1 155205 XGEGWECHVLQKQI-OAHLLOKOSA-N 320.751 3.359 0 30 DGAC O=C(Nc1ccc2c(c1)OCCO2)c1ncoc1-c1ccccc1 158457 GNMZXCJJNFEOCB-UHFFFAOYSA-N 322.320 3.365 0 30 DGAC C[C@H]1CCCN(C(=O)Cc2ccc3ccccc3c2)[C@H]1CCN 404284643 RLBJJKKPTMPBNI-KXBFYZLASA-N 310.441 3.358 0 30 DGAC COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1 116945 FMZCWRYXPHDICO-UHFFFAOYSA-N 311.341 3.399 0 30 DGAC CSC1=NCCCN1C(=O)c1c(-c2ccccc2)noc1C 166280 OEQUYPSTGFYREQ-UHFFFAOYSA-N 315.398 3.215 0 30 DGAC COC(=O)CCc1cccc2c1ccn2NC(=O)OC(C)(C)C 2265383461 BPLNORLGWOXCFM-UHFFFAOYSA-N 318.373 3.226 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12 60009095 JQDUYDRMSSWISY-OAHLLOKOSA-N 303.402 3.392 0 30 DGAC O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)C1CC1 254601123 MNNQMCGOEWWLKL-UHFFFAOYSA-N 311.366 3.350 0 30 DGAC C[Si](C)(C)n1ccc2c(I)ccnc21 198020428 DWAWRLFPOXHKNA-UHFFFAOYSA-N 316.218 3.324 0 30 DGAC c1ccc(-c2ccc([C@@H]3NN=C4C5CCN(CC5)[C@@H]43)cc2)cc1 20421346 CUZHDJQEYPOZRS-AZUAARDMSA-N 303.409 3.448 0 30 DGAC Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)ccc1Cl 167161 FSTYKCHVFGGJHT-UHFFFAOYSA-N 313.740 3.127 0 30 DGAC COc1cc(C)cc([C@@]2(O)C[C@H]3CC[C@H](C3)[C@@H]2CN(C)C)c1 143745682 DBZDSSMXWOFIJX-QXGSTGNESA-N 303.446 3.189 0 30 DGAC O=C(c1cccc(C(=O)N2CCCCC2)c1F)N1CCCCC1 141906 GQCHTSBXEJQUHQ-UHFFFAOYSA-N 318.392 3.078 0 30 DGAC CCOC(=O)c1nn(-c2ccccc2)c(-c2ccco2)c1C#N 39123618 ZRWAWHXTEWKDPF-UHFFFAOYSA-N 307.309 3.181 0 30 DGAC COC(=O)c1cc(I)cc2ccccc12 197449289 FCBPXMDNOLVKIC-UHFFFAOYSA-N 312.106 3.231 0 30 DGAC COc1ccc(/C=C\c2cc(O)c(OC)c(OC)c2)cc1O 24634 XLGIRKMVTSMTDU-PLNGDYQASA-N 302.326 3.294 0 30 DGAC CC(C)(C)OC(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 107951691 SHMULBMCYOAGOH-MRXNPFEDSA-N 304.434 3.423 0 30 DGAC COC(=O)c1cc2ccc(I)cc2s1 95935983 HTUQPKOAHNKBRA-UHFFFAOYSA-N 318.135 3.293 0 30 DGAC Brc1ccc(-c2c[nH]c(C3CCNCC3)n2)cc1 36874260 ZLTOWNBGCDROJM-UHFFFAOYSA-N 306.207 3.306 0 30 DGAC CCOC(=O)c1sc([C@H]2COc3ccccc3O2)nc1C 168720 MOSJTQZOIWTIRU-GFCCVEGCSA-N 305.355 3.141 0 30 DGAC Cc1cc(Br)ccc1[C@H](C)NC(=O)C(F)(F)F 2265362248 SMEKZNJIRWVYAT-ZETCQYMHSA-N 310.113 3.497 0 30 DGAC O=C(NC1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1 36187798 PXRKGMDZAKKKKW-OAHLLOKOSA-N 314.454 3.365 0 30 DGAC CCOC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1 123933 NLCFLMSRFORNAF-UHFFFAOYSA-N 312.247 3.464 0 30 DGAC CCOC(=O)OCCc1ccc(I)cc1 2001225 FJROMEZDHMWBKJ-UHFFFAOYSA-N 320.126 3.007 0 30 DGAC C[C@]12CC[C@@]3(O)[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 139121255 KNXDOCXJEBSUCI-CMKBOJANSA-N 304.430 3.282 0 30 DGAC O=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1 4307667 ICJUDOGULDOXOU-UHFFFAOYSA-N 317.410 3.445 0 30 DGAC O=C(O)c1cc2c(Br)ccc(Br)c2[nH]1 238637359 MKSGZFBPVWXKDA-UHFFFAOYSA-N 318.952 3.391 0 30 DGAC O=C(Nc1ccc(F)cc1F)C(=S)NCc1ccccc1 172873 KXNFELWCZATIKP-UHFFFAOYSA-N 306.337 3.021 0 30 DGAC O=C(NCc1ccccc1)[C@H]1CC(c2ccc(Cl)cc2)=NO1 158569 IXGHFFIUANXKNX-MRXNPFEDSA-N 314.772 3.149 0 30 DGAC COc1cccc(Cc2nnc(-c3ccc4nsnc4c3)o2)c1 158276 JCGBTPHESZYTFQ-UHFFFAOYSA-N 324.365 3.341 0 30 DGAC CCn1nc(C)cc1-c1nnc(S)n1-c1ccc(Cl)cc1 121113 ZXNDXFGYVMNVNL-UHFFFAOYSA-N 319.821 3.401 0 30 DGAC C[C@]12CC[C@@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CCC2=O 80523085 LIMBPOMDHZQBJH-PZQAFCHPSA-N 302.414 3.299 0 30 DGAC CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@]2(c2ccccc2)C1 1535514144 YDOKWFUYTZKEKK-KBXCAEBGSA-N 301.386 3.154 0 30 DGAC O=C(C=Cc1ccccc1)N1CCN(c2ccccc2F)CC1 2265239632 PDMJWRTVNYLVFW-UHFFFAOYSA-N 310.372 3.188 0 30 DGAC CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cn2)C1 91353100 AZFJZGLHQABJGW-UHFFFAOYSA-N 302.296 3.435 0 30 DGAC COc1c(C)c(O)c(C=O)c2c1[C@@H](O)C[C@@H](c1ccccc1)O2 6068790 DAAVAQORZATFQC-KBPBESRZSA-N 314.337 3.079 0 30 DGAC biogenic NCc1ccc(CNC(=O)[C@@H]2[C@H]3CCCCCC[C@H]32)c(F)c1 662830829 VQRNHZWAKMLVKG-QLPKVWCKSA-N 304.409 3.117 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@H](c2ccc3c(n2)NCCC3)C1 407986028 ZUOUKZCZLOGUCZ-CYBMUJFWSA-N 303.406 3.164 0 30 DGAC C[C@@](O)(c1cccc(I)c1)C(F)(F)F 238471268 ZUWHEDLLQRSOBS-MRVPVSSYSA-N 316.060 3.061 0 30 DGAC O=c1nc(-c2ccccc2)[nH]c2cc(Br)ccc12 200749928 FUANHHNELFMMAX-UHFFFAOYSA-N 301.143 3.353 0 30 DGAC O=S(=O)(C=Cc1ccccc1)NCc1ccccc1Cl 2265321740 IHMHSVFINKJHSI-UHFFFAOYSA-N 307.802 3.430 0 30 DGAC OC1(c2ccccc2)CCN(C(=S)Nc2ccccc2)CC1 33854444 YVNXYAIKAYYYBQ-UHFFFAOYSA-N 312.438 3.367 0 30 DGAC C=CC(=O)NCCCCCCCCCCCCS(=O)(=O)O 141748944 RNMMELLEIGPDFV-UHFFFAOYSA-N 319.467 3.077 0 30 DGAC Cc1cc([C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ccc1F 381078701 RZURUXSTOVMVEA-JSGCOSHPSA-N 323.364 3.312 0 30 DGAC O=c1[nH]c2ncccc2cc1-c1cccc(Br)c1 19732022 MXNZRRASJVERLH-UHFFFAOYSA-N 301.143 3.353 0 30 DGAC CSc1c(NC(=O)/C=C\C(=O)O)cccc1C(F)(F)F 33365071 KSBYPTHNIMAQQK-WAYWQWQTSA-N 305.277 3.007 0 30 DGAC CCc1ccccc1-n1nnnc1-c1cnccc1C(F)(F)F 77792 VQXFJGUXMPRXOH-UHFFFAOYSA-N 319.290 3.306 0 30 DGAC COC(=O)c1cnc(Cl)c2ccc(Br)cc12 2265383682 OWXKZGRHKFXKDX-UHFFFAOYSA-N 300.539 3.437 0 30 DGAC COc1cccc(Cc2n[nH]c(=S)n2Cc2ccco2)c1 15923238 NVOGKKGHHLWPPY-UHFFFAOYSA-N 301.371 3.181 0 30 DGAC CNC(=O)[C@H](OC)c1ccccc1COc1cc(C)ccc1C 113268251 PDPWCKVFIFAQIQ-GOSISDBHSA-N 313.397 3.316 0 30 DGAC in-vitro CCOC(=O)c1c[nH]c2cc(-c3cc(C)nc(C)c3)ccc2c1=O 33506529 YZZRTZDYWJVJCL-UHFFFAOYSA-N 322.364 3.384 0 30 DGAC Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1 2490706 ZAXKSLQZANTESC-UHFFFAOYSA-N 306.413 3.194 0 30 DGAC in-vitro C[C@H]1C[C@H](NCCOC(=O)c2ccc(N)cc2)CC(C)(C)C1 1995980 GBTMQEMARXAIJP-BBRMVZONSA-N 304.434 3.230 0 30 DGAC COc1ccc([C@@H]2C(=O)[C@H](OC(C)=O)[C@@H]2c2ccccc2)cc1 40435008 XJHZNBOVVXFPDW-YQVWRLOYSA-N 310.349 3.077 0 30 DGAC O=c1c(Br)c[nH]c2cc(OC(F)(F)F)ccc12 41702070 RNAIJPKDSQDOIM-UHFFFAOYSA-N 308.053 3.189 0 30 DGAC Nc1ccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 32134457 XOCMFQGNBIWFAK-UHFFFAOYSA-N 302.182 3.408 0 30 DGAC CS[C@@H](C)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 169638 IBHQCLDWHKQRKS-VIFPVBQESA-N 316.835 3.198 0 30 DGAC C=CCN1[C@H]2CC[C@@H]1[C@H](C(=O)OC)[C@H](c1ccc(F)cc1)C2 3645944 BNBZBLRBYOEGLO-MWDXBVQZSA-N 303.377 3.121 0 30 DGAC CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 21298402 VHCGSTKNYQISER-RYUDHWBXSA-N 314.426 3.347 0 30 DGAC CC(C)(C)N1CC[Si](c2ccccc2)(c2ccccc2)CC1 196673586 NOFAAXHKEGILTM-UHFFFAOYSA-N 309.529 3.364 0 30 DGAC COc1ccc([C@@H]2Oc3ccc(OC)cc3C=C2[N+](=O)[O-])cc1 21304651 PBEGPXFXUVHASF-KRWDZBQOSA-N 313.309 3.455 0 30 DGAC COC(=O)c1ccc(Br)c(C(F)(F)F)c1F 1554770603 KAPOFJDSLSSIEQ-UHFFFAOYSA-N 301.033 3.394 0 30 DGAC O=[N+]([O-])/C=C/N1CC[C@H](c2ccccc2)[C@@]1(CO)c1ccccc1 71257214 PEXQWTCSIYPIAC-WKWPXIAWSA-N 324.380 3.112 0 30 DGAC CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5369728 CXDIPZOEHIFPBF-ZBFHGGJFSA-N 317.429 3.382 0 30 DGAC c1ccc(Cn2cc(CNC[C@@H]3Cc4ccccc43)cn2)cc1 378902041 XJNSEAXMHHUBRQ-IBGZPJMESA-N 303.409 3.361 0 30 DGAC COc1ccc(NC(=O)c2cc(F)c(N(C)C)c(F)c2)cc1 138806 HCRDCTNRJRXYTE-UHFFFAOYSA-N 306.312 3.292 0 30 DGAC CCc1cc(C(=O)O)c(CC)cc1I 22002866 YQENDNXSQYKVOQ-UHFFFAOYSA-N 304.127 3.114 0 30 DGAC COc1cc2c(cc1OC)[C@H]1[C@H](CC(C)C)C(=O)CCN1CC2 95829963 QHKOTJDXBVOEMS-BEFAXECRSA-N 317.429 3.238 0 30 DGAC O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCC1CC1 151287 VUPPEHIIKQISJY-UHFFFAOYSA-N 309.369 3.470 0 30 DGAC C[C@H]1[C@@H](C)Nc2cc(C(=O)O)ccc2N1C(=O)OC(C)(C)C 12357166 XHGHOGSAJRLVJA-ZJUUUORDSA-N 306.362 3.329 0 30 DGAC C[C@@H](O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 1857792982 RKLOQYJCHBPUJV-SNVBAGLBSA-N 300.745 3.092 0 30 DGAC NC[C@H](NC(=O)Cc1ccc2ccccc2c1)C1CCCCC1 237879262 ZVIHMXOXPJNWDQ-IBGZPJMESA-N 310.441 3.406 0 30 DGAC COc1ccc(C=Cc2ccnc3nc(-n4cccc4)nn23)cc1 2265276245 AEKDARFMZJBADI-UHFFFAOYSA-N 317.352 3.094 0 30 DGAC CCCCOc1ccc(C(=S)NCCN(CC)CC)cc1 3632626 UPUZCHPJXAIWEM-UHFFFAOYSA-N 308.491 3.472 0 30 DGAC Cc1nc2c(c(-c3ccccc3Cl)c1C(=O)O)C(=O)OC2 95932525 NCXNWIVLNOEFFU-UHFFFAOYSA-N 303.701 3.079 0 30 DGAC CC(C)(C)OC(=O)Cc1[nH]nc2ccc(Br)cc12 221283176 XEYWBJRVPOHUKD-UHFFFAOYSA-N 311.179 3.210 0 30 DGAC O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(F)cc1F 2265279827 UUZARPNCOAFDCT-UHFFFAOYSA-N 318.348 3.491 0 30 DGAC CN(C)C=CC(=O)c1nc2ccccc2n1Cc1ccc(F)cc1 12861368 OXWQBTLDHXAUQX-UHFFFAOYSA-N 323.371 3.482 0 30 DGAC COc1ccc([C@@H]2C(=O)[C@@H](OC(C)=O)[C@@H]2c2ccccc2)cc1 40435009 XJHZNBOVVXFPDW-SCTDSRPQSA-N 310.349 3.077 0 30 DGAC COC(=O)c1cc2cc(I)ccc2s1 95935720 HEGKKJCDOJECPN-UHFFFAOYSA-N 318.135 3.293 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)CCC(=O)C[C@]34C)[C@@H]1CCC2=O 96334637 ROQHSEGXDBGWHX-NLQHDTCZSA-N 304.430 3.282 0 30 DGAC CC(C)(C)c1coc(CNC[C@H]2OCCc3ccccc32)n1 921737874 LVYHUQJCJSADIH-OAHLLOKOSA-N 300.402 3.376 0 30 DGAC NC(=O)CCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 138489 POMDMUWAZBYIOX-UHFFFAOYSA-N 300.202 3.012 0 30 DGAC O[C@@H](c1ccccc1)c1ccccc1I 40244019 SAYJSWAWMMCGMD-ZDUSSCGKSA-N 310.134 3.373 0 30 DGAC C/C(N)=C/C(=O)OCCN(Cc1ccccc1)c1ccccc1 34372170 QUQRXEJGSOVLHO-PEZBUJJGSA-N 310.397 3.099 0 30 DGAC Fc1ccc(-c2nnnn2-c2ccccc2C(F)(F)F)cc1 77815 IPSMLYVTAHKQNG-UHFFFAOYSA-N 308.238 3.487 0 30 DGAC Cc1cc(F)ccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 204218488 SURJKKNKPHRBHP-AWEZNQCLSA-N 307.365 3.428 0 30 DGAC O=C1CS[C@H](c2ccc3c(c2)OCO3)N1c1ccc(F)cc1 67211 RUSFAZNIPZEUSM-MRXNPFEDSA-N 317.341 3.333 0 30 DGAC CSc1cccc(NC(=O)C(=S)NCc2ccccc2)c1 172879 CFMYBWSDWZLPDA-UHFFFAOYSA-N 316.451 3.464 0 30 DGAC c1ccc2c3c([nH]c2c1)[C@H]1[C@@H]2CC[C@@H]([C@@H]4CCCN[C@@H]42)N1CC3 2564863 SBGPASZOVGSOFJ-BOHLSTHVSA-N 307.441 3.228 0 30 DGAC COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CCC[C@@H]1C)C2=O 32267343 GRCGJNQSUAPUMF-ZKANADHPSA-N 324.760 3.060 0 30 DGAC O=S(=O)(Nc1cccnc1)c1cc(Cl)sc1Cl 141106 CRRPJQLYDSSXGC-UHFFFAOYSA-N 309.199 3.251 0 30 DGAC C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 16890026 WSCUHXPGYUMQEX-XJIZNKBASA-N 302.414 3.058 0 30 DGAC CCc1ccnc(NC(=O)CC2(CC(=O)O)CCCCC2)c1 129785 FWJWUOOIZFFXQC-UHFFFAOYSA-N 304.390 3.398 0 30 DGAC O=C(O)[C@H](CCCCCO)Cc1cccc(Br)c1 93111855 PAOOPFYJVONYLH-GFCCVEGCSA-N 315.207 3.245 0 30 DGAC NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 28711886 WWPFVDFIDSAULR-UHFFFAOYSA-N 301.289 3.020 0 30 DGAC in-vivo Cc1onc(-c2ccccc2)c1C(=O)N(C)CCc1ccccn1 156215 ABZDSWDSXMFCBS-UHFFFAOYSA-N 321.380 3.360 0 30 DGAC Cc1c(C)c2c3c(ccc2c2ccccc12)[C@@H](O)[C@H](O)[C@H]1O[C@@H]31 6068947 GTDVLOQPWWYRHL-FUMNGEBKSA-N 306.361 3.458 0 30 DGAC COc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1OC 101790 CVHKAHXOWDGCDC-UHFFFAOYSA-N 319.788 3.216 0 30 DGAC NC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12 110798 PZHRKFHBPRIYNS-UHFFFAOYSA-N 322.315 3.049 0 30 DGAC CC(=O)C[C@@H](c1ccccc1)c1c(O)oc2cc(O)ccc2c1=O 5159731 BQSUFDMOXLLKQK-HNNXBMFYSA-N 324.332 3.315 0 30 DGAC CC(=O)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 127701 VWYDNTSLWJBWGN-UHFFFAOYSA-N 302.277 3.349 0 30 DGAC COc1ccc(C=Cc2ccc(=O)n(Cc3ccccc3)n2)cc1 2265276259 DWUNKPPXSDKTGQ-UHFFFAOYSA-N 318.376 3.471 0 30 DGAC NC[C@H](NC(=O)C[C@@H]1CCCc2ccccc21)C1CCCC1 423971658 YTLZLZHZVJYOQD-WMZOPIPTSA-N 300.446 3.130 0 30 DGAC Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12 123453 CHEQNYIYXMVCTK-UHFFFAOYSA-N 309.247 3.009 0 30 DGAC Cc1nc(C(F)(F)F)ccc1C(=O)NCCc1cccs1 66386 SDDWZNLFLJQMJY-UHFFFAOYSA-N 314.332 3.443 0 30 DGAC O=C(NCc1ccccc1Cl)c1cccc2nsnc12 12341002 QVVHTHKPKZBLKA-UHFFFAOYSA-N 303.774 3.275 0 30 DGAC Cc1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 171345 SYVXSEVBMIFGCW-UHFFFAOYSA-N 321.258 3.452 0 30 DGAC Cc1ccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1 157034 BVIRJUAGBFTXQQ-UHFFFAOYSA-N 313.325 3.397 0 30 DGAC COC(=O)c1cc(F)cc(C(F)(F)F)c1Br 575712382 KKBYFERSMRAJSO-UHFFFAOYSA-N 301.033 3.394 0 30 DGAC Nc1nc(C(F)(F)F)cc(Br)c1C(F)(F)F 2265384987 NROMUVCIOARUHW-UHFFFAOYSA-N 309.007 3.464 0 30 DGAC CCN(CC)C(=O)c1ccc([C@H](O)c2cccc(OC)c2)cc1 22062305 OLCRRCZCYBBWQA-SFHVURJKSA-N 313.397 3.259 0 30 DGAC in-vitro FC(F)Oc1ccc(Br)nc1Br 307025037 GPALLAHXYNUUPJ-UHFFFAOYSA-N 302.900 3.208 0 30 DGAC O=C(O)c1cc(CBr)c(F)cc1Br 220397524 NSEGGQIJRVZYIX-UHFFFAOYSA-N 311.932 3.181 0 30 DGAC CCOC(=O)c1cc2ccc(C)c(C)c2nc1C(=O)OCC 32099597 YHQALXIBYBFOCI-UHFFFAOYSA-N 301.342 3.205 0 30 DGAC Cc1cc(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n1 84270 DAWDIPGGTKWCSN-UHFFFAOYSA-N 321.380 3.099 0 30 DGAC COc1ccc(-c2c(C(F)(F)F)nn3c(=O)cc(C)[nH]c23)cc1 119739 KZOLXFDILVOMOI-UHFFFAOYSA-N 323.274 3.025 0 30 DGAC CCOC(=O)c1nc(-c2ccccc2)sc1C(=O)OCC 129366 GTBUMYTXKVYWHL-UHFFFAOYSA-N 305.355 3.164 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2NCc1nccs1 216651978 YXFFHALNOHQMQY-LBPRGKRZSA-N 323.462 3.022 0 30 DGAC O=C1CS[C@H](c2cccnc2)N1c1c(F)cc(F)cc1F 1045913 DJQIEQUTZFHJHJ-CQSZACIVSA-N 310.300 3.278 0 30 DGAC COc1cc2c(cc1O)CCc1cc(OC)c(OC)c(OC)c1-2 14650785 SMTIGAXALFVTMH-UHFFFAOYSA-N 316.353 3.192 0 30 DGAC biogenic O=S(=O)(O)c1ccc(-c2ccc(Br)cc2)cc1 3659687 LCDFVKCZAKLTTD-UHFFFAOYSA-N 313.172 3.363 0 30 DGAC CCCCOc1ccccc1C(=O)NCCCN1CCCC1 1855576 UIAZAVYHAPEAAF-UHFFFAOYSA-N 304.434 3.081 0 30 DGAC CON=C(CNC(=O)c1cccs1)c1ccc(Cl)cc1 254420846 XHNLLPUETGJWPI-UHFFFAOYSA-N 308.790 3.182 0 30 DGAC CCc1ccccc1CSc1nnc(O)n1Cc1ccco1 156373 QPRUQGAIQQUPAP-UHFFFAOYSA-N 315.398 3.480 0 30 DGAC O=C(NCCSCc1ccccc1)C(Cl)(Cl)Cl 33867236 SGUVXMJFYJNEOA-UHFFFAOYSA-N 312.649 3.406 0 30 DGAC CSc1nn(-c2ccccc2)cc1C(=O)N1CCCCC1 170681 RAZAGRGDTRQRGH-UHFFFAOYSA-N 301.415 3.220 0 30 DGAC CC[C@@]12C[C@H]3CN(C1)[C@H](C2)[C@@H](c1ccnc2ccc(O)cc12)O3 504409005 DZHXBRDYIVRDPL-CJODITQLSA-N 310.397 3.255 0 30 DGAC O=C1C[C@@H](Sc2cccs2)C(=O)N1c1ccc(F)cc1 100393277 AMSRHKXXDNZVEF-LLVKDONJSA-N 307.371 3.311 0 30 DGAC CNC(=O)c1cccc2cccc([S@](=O)c3ccccc3)c12 8626821 BPWFROLTIZXCPO-QFIPXVFZSA-N 309.390 3.366 0 30 DGAC COc1ccc(C=CS(=O)(=O)NCc2ccc(C)cc2)cc1 2265271962 PYFKGOBGZLGUMT-UHFFFAOYSA-N 317.410 3.094 0 30 DGAC Cc1noc(C)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1 114107 NXVINBJUUPXXAC-UHFFFAOYSA-N 310.235 3.422 0 30 DGAC O=C1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21 171175 PCFXWSGTWGLEQJ-UHFFFAOYSA-N 302.330 3.305 0 30 DGAC O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)ccc1=O 123190 XGSGKYLECBBXEI-UHFFFAOYSA-N 310.740 3.117 0 30 DGAC CC(C)(C)OC(=O)N[C@H]1CC=C(I)CC1 238103168 RQCVCWSNBIUDHD-VIFPVBQESA-N 323.174 3.383 0 30 DGAC Cc1ccc2[nH]c(=O)c(CN(C(=O)C3CCC3)C3CC3)cc2c1 412799 XFGGVSPWBJDYRJ-UHFFFAOYSA-N 310.397 3.128 0 30 DGAC Cc1onc(-c2ccccc2)c1-c1ccnn1C(=O)NC(C)C 124006 ROPRAAOBBLEFNM-UHFFFAOYSA-N 310.357 3.480 0 30 DGAC COc1ccc2c(c1)[C@@H](C(=O)O)CCN2C(=O)OC(C)(C)C 84816960 KLHZJJFXWSNWFI-NSHDSACASA-N 307.346 3.009 0 30 DGAC O=C(O)c1cc(Cl)c(Cl)c(I)c1 97053966 YGUKCONYJCPJTI-UHFFFAOYSA-N 316.909 3.296 0 30 DGAC Cc1noc(C)c1C(=O)Oc1ccc(-c2csnn2)cc1 106816 HOODIBQPJZWCEY-UHFFFAOYSA-N 301.327 3.029 0 30 DGAC FC(F)(F)C(Br)(Br)Br 90557352 CALRXIQBQWFLRG-UHFFFAOYSA-N 320.728 3.387 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)CCC(=O)C[C@]34C)[C@@H]1CCC2=O 96334639 ROQHSEGXDBGWHX-PJLNZIFKSA-N 304.430 3.282 0 30 DGAC C[C@H]1c2ccsc2CCN1C(=S)NC(=O)c1cccs1 143553 VVIYKVKMKBYATL-VIFPVBQESA-N 322.480 3.444 0 30 DGAC O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1 119629 LQPMLUBTXKQRMG-UHFFFAOYSA-N 306.343 3.109 0 30 DGAC NC[C@H]1CC[C@H](NC(=O)C[C@H]2CCCc3ccccc32)CC1 638949210 XWCAESHPFBVIAE-DJIMGWMZSA-N 300.446 3.130 0 30 DGAC C[C@H]1CCc2sc(C(=O)NC3(CN)CCCCC3)cc2C1 1576759348 RZZKLWBGLXRSAN-LBPRGKRZSA-N 306.475 3.264 0 30 DGAC COc1ccc([C@H]2Oc3ccc(OC)cc3C=C2[N+](=O)[O-])cc1 21304655 PBEGPXFXUVHASF-QGZVFWFLSA-N 313.309 3.455 0 30 DGAC CC(C)(C)OC(=O)NC[C@H](c1ccccc1)C1CCNCC1 1536221915 UOYGZLTXSRLIBV-MRXNPFEDSA-N 304.434 3.295 0 30 DGAC C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CCC2=O 895681 XGUHPTGEXRHMQQ-HRAJDOBDSA-N 302.414 3.060 0 30 DGAC biogenic O=C(Nc1ccc(F)cc1)Nc1ccccc1N1CCOCC1 153981 IYBJXOXXNAQZEQ-UHFFFAOYSA-N 315.348 3.306 0 30 DGAC CCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1 205043080 VRHSRTQHWKDODS-OLZOCXBDSA-N 301.308 3.003 0 30 DGAC O=C(ON=Cc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 254398647 MWGPVNLCAQLRJO-UHFFFAOYSA-N 304.689 3.439 0 30 DGAC O=C1Nc2ccc(Br)cc2C12SCCCS2 15042530 ZMEQEBTVKOONPV-UHFFFAOYSA-N 316.245 3.424 0 30 DGAC Cc1cccc(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)O2)c1 70822 WOUXJAAXLJYQLC-RIYZIHGNSA-N 307.305 3.068 0 30 DGAC CCC[C@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC(C)(C)C 31597332 FYIUEUSBPGCPDI-ZDUSSCGKSA-N 323.433 3.459 0 30 DGAC C=Cc1c(S(C)(=O)=O)sc(C(=O)Oc2ccccc2)c1C 125912 LBCRBSQMFRADSA-UHFFFAOYSA-N 322.407 3.322 0 30 DGAC O=C(NC(=O)c1cnccc1C(F)(F)F)Nc1ccccc1 77772 LNGJSYKMPCOAOV-UHFFFAOYSA-N 309.247 3.062 0 30 DGAC CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1 158277 SYYLBPKUIJDLNC-UHFFFAOYSA-N 319.405 3.161 0 30 DGAC COC(=O)c1cc(Br)cc(OCC(F)(F)F)c1 584597700 FJWIMUIKKIUWHP-UHFFFAOYSA-N 313.069 3.177 0 30 DGAC CCO/C=C1\C(=O)N(c2ccccc2)C(=O)c2cc(OC)ccc21 3098936 FBARXCTUIIMFQM-ATVHPVEESA-N 323.348 3.260 0 30 DGAC CC(C)(C)OC(=O)N[C@@H]1CC=C(I)CC1 238178619 RQCVCWSNBIUDHD-SECBINFHSA-N 323.174 3.383 0 30 DGAC CCOC(=O)c1c(C)noc1-c1ccc(Br)o1 164505 OOIPEIUVTNFRBW-UHFFFAOYSA-N 300.108 3.182 0 30 DGAC CON=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 254838230 IKNJLNKZDJMVDY-UHFFFAOYSA-N 320.751 3.260 0 30 DGAC Cc1cc2c(cc(O)c1=O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2 82123135 LZLHHGFIKUAWST-LPHOPBHVSA-N 302.414 3.063 0 30 DGAC biogenic Cc1c(-c2cc[nH]c(=S)n2)sc2nc(C(F)(F)F)nn12 124341 LKAAAOLQVSKFGF-UHFFFAOYSA-N 317.321 3.238 0 30 DGAC C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 90647740 GFNJDRLFFJDJAC-CMJCVQFHSA-N 312.409 3.242 0 30 DGAC CCCCCCCCCCCCOC(=O)C[C@@H](O)C(=O)O 100134965 PAVWZPCGVIGIRA-CQSZACIVSA-N 302.411 3.286 0 30 DGAC Cc1ccc2oc(=O)n(CCc3noc(-c4ccccc4)n3)c2c1 154289 SZDGLQJSGIRTQF-UHFFFAOYSA-N 321.336 3.196 0 30 DGAC O=C(O)[C@@H](CCCCCO)Cc1cccc(Br)c1 93111856 PAOOPFYJVONYLH-LBPRGKRZSA-N 315.207 3.245 0 30 DGAC C[C@@H]1CNCC[C@]1(C(=O)OCc1ccccc1)c1ccccc1 33607457 JHAQCDVSKFELGB-OXQOHEQNSA-N 309.409 3.297 0 30 DGAC CC(=O)On1nnc2c(Cl)c(Cl)c(Cl)c(Cl)c21 100069745 GZKKKAKAESQJFF-UHFFFAOYSA-N 314.943 3.020 0 30 DGAC NC[C@@H](NC(=O)C[C@@H]1CCCc2ccccc21)C1CCCC1 423971651 YTLZLZHZVJYOQD-FUHWJXTLSA-N 300.446 3.130 0 30 DGAC COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccsc1 108017 DBELOFXNFQAFHY-UHFFFAOYSA-N 305.355 3.000 0 30 DGAC COc1c(NC(=O)N2C[C@H](C)O[C@H](C)C2)csc1Cl 13465986 HCPLHESETKEKEM-OCAPTIKFSA-N 304.799 3.051 0 30 DGAC O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H]1c1cccnc1 105677 SIKAKERNILXQAG-OAHLLOKOSA-N 322.817 3.261 0 30 DGAC CC(C)(CC(=O)O)CC(=O)NCc1csc2ccccc12 4377656 IMYOWHOUPRCGSD-UHFFFAOYSA-N 305.399 3.409 0 30 DGAC Nc1cc(F)c(C(F)(F)F)cc1I 113839631 AGQDEXWRUJOXTB-UHFFFAOYSA-N 305.012 3.031 0 30 DGAC O=C(O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1 2245253 JIXPXNUZJCCKGO-SFHVURJKSA-N 312.321 3.019 0 30 DGAC O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 123192 LVRFAKMMNNXMFI-UHFFFAOYSA-N 310.740 3.117 0 30 DGAC N#CCc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 148573 QDOZGADLUXKUOW-UHFFFAOYSA-N 300.358 3.116 0 30 DGAC Cc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)no1 1049017 FBOXXYKRQTYKSY-UHFFFAOYSA-N 313.187 3.152 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)C1CCC1)C2 367401878 IBHMULLIIXKXTH-UHFFFAOYSA-N 322.449 3.036 0 30 DGAC Cc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(C(F)(F)F)c1 18130343 QJIMSYAEVCDZTC-UHFFFAOYSA-N 300.305 3.351 0 30 DGAC Cc1nc(Cl)c2cc(I)ccc2n1 39026081 NGMWSRJHZYBEMT-UHFFFAOYSA-N 304.518 3.196 0 30 DGAC Cc1ccnc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)c1 160148 NYDQMBWQPMNQIZ-UHFFFAOYSA-N 303.412 3.430 0 30 DGAC in-vitro CCOC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C 43064844 IXNUTQCZWAHNPN-UHFFFAOYSA-N 312.278 3.336 0 30 DGAC O=C(O)c1cccc(-c2cccc(-c3cccc(C(=O)O)n3)c2)n1 96662722 UPFKERBYALJERJ-UHFFFAOYSA-N 320.304 3.207 0 30 DGAC CSc1nnc(C)c(C=CNOCc2ccc(Cl)cc2)n1 2265276482 JRRWZFKHAMARDU-UHFFFAOYSA-N 322.821 3.247 0 30 DGAC Cc1cc2c(=O)[nH]nc(N)c2c(Sc2ccc(Cl)cc2)n1 8648830 ABSHBMDESCKGTC-UHFFFAOYSA-N 318.789 3.013 0 30 DGAC NC1(CNC(=O)c2ccc(F)c3ccccc23)CCCCC1 319309496 LBDWNXFGWDIWSS-UHFFFAOYSA-N 300.377 3.370 0 30 DGAC CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C2 100098396 MIUIMWWUHROYHQ-PJODQICGSA-N 311.422 3.319 0 30 DGAC CC(=O)Nc1c(Br)cc(C)cc1Br 1570567 FOZOQNJHFAMVEU-UHFFFAOYSA-N 306.985 3.478 0 30 DGAC O=C(O)c1ccc2sc(Br)c([N+](=O)[O-])c2c1 396304502 OQHRVYBNFYAGFR-UHFFFAOYSA-N 302.105 3.270 0 30 DGAC Cc1ccc(F)cc1NC(=O)C(=S)NCc1ccccc1 172966 OLRAMLXVUMMUOC-UHFFFAOYSA-N 302.374 3.190 0 30 DGAC O=C1C[C@H](Sc2ccccc2)C(=O)N1c1ccc(F)cc1 100393333 GBTFNQUQMZTYMX-AWEZNQCLSA-N 301.342 3.250 0 30 DGAC COc1ccc([C@@H]2C(=O)[C@H](OC(C)=O)[C@H]2c2ccccc2)cc1 40435010 XJHZNBOVVXFPDW-JENIJYKNSA-N 310.349 3.077 0 30 DGAC CNC(=O)c1cccc2cccc([S@@](=O)c3ccccc3)c12 133996 BPWFROLTIZXCPO-JOCHJYFZSA-N 309.390 3.366 0 30 DGAC Cc1nnsc1C(=O)n1nc(C(C)(C)C)cc1C(C)(C)C 113153 ALLLAWGDKQDNBD-UHFFFAOYSA-N 306.435 3.327 0 30 DGAC CCN(CC)c1ccc(NS(=O)(=O)c2cccs2)cc1 147746 WUPNUDZOTFDFSQ-UHFFFAOYSA-N 310.444 3.395 0 30 DGAC CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc3ccccc3n12 159253 NNHNYFAVKBWBNQ-UHFFFAOYSA-N 320.352 3.158 0 30 DGAC CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 4344327 SJOCKYYJKSNVRA-HIFRSBDPSA-N 320.433 3.242 0 30 DGAC CC(C)(C)OC(=O)NC(=Cc1c[nH]c2ccccc12)C(=O)O 2265237588 CNXVARGTLHOFML-UHFFFAOYSA-N 302.330 3.118 0 30 DGAC COc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1 171159 ZMLXCGAZYCAXJC-UHFFFAOYSA-N 314.366 3.175 0 30 DGAC CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 3054353 GTFUITFQDGVJSK-YDETXVTLSA-N 316.441 3.448 0 30 DGAC biogenic CN1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc(Cl)c(Cl)c1 248060088 UICRCIOMVDHUTQ-HUUCEWRRSA-N 310.228 3.430 0 30 DGAC C[C@@H]1c2ccsc2CCN1C(=S)NC(=O)c1cccs1 143557 VVIYKVKMKBYATL-SECBINFHSA-N 322.480 3.444 0 30 DGAC CC(=O)ON=Cc1ccn(-c2ccc(Br)cc2)c1 254496570 BIGSZLLDXDKANB-UHFFFAOYSA-N 307.147 3.137 0 30 DGAC Oc1nc(O)c2cc(Cl)c(Br)c(Cl)c2n1 2265365061 XBUYLBHHUGBGBI-UHFFFAOYSA-N 309.934 3.110 0 30 DGAC CC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C 138829 HAIBEHWVDHBCOD-UHFFFAOYSA-N 303.671 3.451 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1 162225 KTLAHCVACUMZQU-YSVLISHTSA-N 307.459 3.488 0 30 DGAC C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(F)c1 731669069 CLPMELIACJJREM-ZDUSSCGKSA-N 308.397 3.267 0 30 DGAC NCC[C@@H]1CCCCN1C(=O)CC1CC(c2ccccc2)C1 423632212 IXAKSISAHBADDU-VJFUWPCTSA-N 300.446 3.300 0 30 DGAC CC(C)c1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(C)C)c1 2265362149 SDMYKZXFCAXLOJ-UHFFFAOYSA-N 306.255 3.187 0 30 DGAC CCOC(=O)C1=C(O)[C@H]2CCCC[C@H]2C(Br)=C1 2265378681 UWDCVSOFNKPXDI-BDAKNGLRSA-N 301.180 3.460 0 30 DGAC N[C@H](CNC(=O)c1cc2c(s1)CCCCC2)c1ccccc1 261933077 JVSLEZJYPVFYLP-OAHLLOKOSA-N 314.454 3.447 0 30 DGAC Cc1ccc(Sc2c(C(=O)O)cnc3c2c(C)nn3C)cc1 145963 SDNAZWGVXJEGRB-UHFFFAOYSA-N 313.382 3.435 0 30 DGAC Cc1cc(O)n2nc(-c3ccccc3)c(Br)c2n1 165729 JFGYLPMFDBHEDT-UHFFFAOYSA-N 304.147 3.173 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@]12CCN(Cc1ccccc1)C2 85223550 BZXZGQDQJSTACC-GOSISDBHSA-N 302.418 3.272 0 30 DGAC CC(C)NC(=S)NC(=N)Nc1ccc(Cl)c(Cl)c1 20458204 LMGPKHNYVJMYNX-UHFFFAOYSA-N 305.234 3.213 0 30 DGAC CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1CC 31597309 USGTYZQEEZQSHH-GFCCVEGCSA-N 309.406 3.069 0 30 DGAC Cc1nc2c(=O)n(-c3ccc(F)c(Cl)c3)nc(C)c2s1 123832 HRWQIOXGDIQWCV-UHFFFAOYSA-N 309.753 3.252 0 30 DGAC CN(C)C=NC(=S)Nc1ncc(C(F)(F)F)cc1Cl 3050150 PKITYZFUJSLINF-UHFFFAOYSA-N 310.732 3.041 0 30 DGAC O[C@]1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21 3614841 HIXQQSRYYLKPER-MRXNPFEDSA-N 319.191 3.263 0 30 DGAC COC(=O)/C=C(/Sc1cc(C)c(Cl)cc1C)C(=O)OC 4371403 LRCRBAJWPXUHBE-KPKJPENVSA-N 314.790 3.279 0 30 DGAC COC(CSc1ccccc1I)OC 15042046 SRAAOKBBSMNWOA-UHFFFAOYSA-N 324.183 3.002 0 30 DGAC CCCN(C(=O)OC(C)(C)C)[C@H]1CCc2nc(N)sc2C1 142639371 HWGPCRLJIBECHV-JTQLQIEISA-N 311.451 3.230 0 30 DGAC C[C@H](c1c[nH]c2ccc(F)cc12)[C@H](C(=O)O)C(=O)OC(C)(C)C 607716616 FRVKIVNRRVLHSL-YMTOWFKASA-N 321.348 3.453 0 30 DGAC O[C@H](CN1CCC(c2c[nH]c3ccccc23)CC1)C(F)(F)F 4389259 BWYVJHGQEPIAGL-OAHLLOKOSA-N 312.335 3.271 0 30 DGAC CC(C)n1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 13731353 IVFZIPBPUJKWHP-UHFFFAOYSA-N 304.353 3.316 0 30 DGAC NCCc1nc2ccc(-c3ccc(-c4ncco4)cc3)cc2[nH]1 2265384425 ABHXSXPJLKNHTR-UHFFFAOYSA-N 304.353 3.386 0 30 DGAC O=C(NC(=O)c1ccc(OC(F)F)cc1)Nc1ccccc1 124374 UQJROJPBKNSDBE-UHFFFAOYSA-N 306.268 3.250 0 30 DGAC CC(C)NC[C@H](O)COc1ccc(OCc2ccccc2)cc1 5760462 YUFPERPQVJMWEN-KRWDZBQOSA-N 315.413 3.003 0 30 DGAC CN(C)CC[C@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21 2009445 QFLFLHUZNOSDIR-FQEVSTJZSA-N 308.425 3.443 0 30 DGAC CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CC1=O 1766832 CXDIPZOEHIFPBF-GDBMZVCRSA-N 317.429 3.382 0 30 DGAC Cc1ccc(NC(=O)CCn2cccc(C(F)(F)F)c2=O)cc1 126670 FHIIVBSXSFIVDC-UHFFFAOYSA-N 324.302 3.204 0 30 DGAC Cc1onc(-c2ccccc2Cl)c1C(=O)N=S(C)(C)=O 125406 LACSCRICIOJYKL-UHFFFAOYSA-N 312.778 3.171 0 30 DGAC CCCCCCCCCCCCOC(=O)C[C@H](O)C(=O)O 100134961 PAVWZPCGVIGIRA-AWEZNQCLSA-N 302.411 3.286 0 30 DGAC CN(C)[C@H]1CCc2ccccc2[C@H]1OC(=O)c1ccc(N)cc1 5317832 KVSHZSBORGCZRT-ZWKOTPCHSA-N 310.397 3.043 0 30 DGAC CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1 39341086 VDGLAELDDQFBLJ-RTBURBONSA-N 309.409 3.465 0 30 DGAC NC1(CNC(=O)c2ccc3ncsc3c2)CCCCCC1 360621672 YJGUJUBFHFDLNW-UHFFFAOYSA-N 303.431 3.078 0 30 DGAC Nc1n[nH]c(NCc2c(Cl)cccc2Oc2ccccc2)n1 142806 KRCUOVZXEJFNAE-UHFFFAOYSA-N 315.764 3.445 0 30 DGAC O=C(Oc1ccc(CO)cc1Br)c1ccccc1 38229146 MSRBJLBMCNHNND-UHFFFAOYSA-N 307.143 3.161 0 30 DGAC Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O 121845 SSHFVWOULVUDFW-UHFFFAOYSA-N 313.357 3.301 0 30 DGAC CCN1CN=C(SCc2c(Cl)cccc2Cl)NC1 4323639 FFMYGZGUBPJGBD-UHFFFAOYSA-N 304.246 3.423 0 30 DGAC COc1ccc(Cl)cc1N1C(=O)C=C(c2ccccc2)C1=O 102355 LGJBEXBPKIYLBG-UHFFFAOYSA-N 313.740 3.305 0 30 DGAC CC(C)c1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O 44299392 LVJTVUXIZIIMLL-AWEZNQCLSA-N 307.390 3.330 0 30 DGAC C[C@@H](CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1 33874433 ICGRWRFQVRVQIH-SFHVURJKSA-N 309.457 3.305 0 30 DGAC O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 83465 NPFSWCMLZXAFGK-UHFFFAOYSA-N 312.388 3.220 0 30 DGAC COc1ccccc1C1CCN(C(=O)c2ccc(N)cc2)CC1 83589 YDIBKLOVSYSKGQ-UHFFFAOYSA-N 310.397 3.297 0 30 DGAC CNNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 98801 JMUCIVZNHOZXLZ-UHFFFAOYSA-N 317.258 3.145 0 30 DGAC COc1cc(Cl)c(NC(=O)c2c(C)noc2C)c(OC)c1 110234 PZEVKIUOGGATAQ-UHFFFAOYSA-N 310.737 3.214 0 30 DGAC O=C(c1ccccc1I)C(F)(F)F 2579831 VWSJWBOJVICIGJ-UHFFFAOYSA-N 300.017 3.036 0 30 DGAC COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)CCC[C@H]1C)C2=O 32267346 GRCGJNQSUAPUMF-BCTVWOGZSA-N 324.760 3.060 0 30 DGAC CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@H]21 100393313 XJDKOJOQGJURFT-KQURDKLPSA-N 321.298 3.407 0 30 DGAC COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)CCC[C@@H]1C)C2=O 32267344 GRCGJNQSUAPUMF-PWJLMRLQSA-N 324.760 3.060 0 30 DGAC O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(Cl)cc1 117298 LDDRUWWIHKKSHB-UHFFFAOYSA-N 303.671 3.194 0 30 DGAC Nc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 34978961 QMOVXDJOTOOROL-UHFFFAOYSA-N 323.226 3.438 0 30 DGAC c1ccc(CN2CCOC[C@@H]2C[C@H]2CNc3ccccc32)cc1 675050856 UXGILJOHZZUHQD-ROUUACIJSA-N 308.425 3.487 0 30 DGAC OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCNCC1 34161235 XCBRQKMHQPWSGQ-UHFFFAOYSA-N 303.352 3.200 0 30 DGAC C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](Cc2ccccc2)C1=O 2265381428 SKSGVDHJXHJZMM-DZGCQCFKSA-N 303.402 3.301 0 30 DGAC CC(C)CCOC(=O)[C@H](NCCN1CCCC1)c1ccccc1 19368425 HKVGEMSALZULPM-GOSISDBHSA-N 318.461 3.002 0 30 DGAC in-man CN(C)c1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1 4333263 SFISYYRRGHVQHV-UHFFFAOYSA-N 308.381 3.190 0 30 DGAC NCc1ccc(CNC(=O)Cc2cccc3ccccc23)c(F)c1 324622616 COHASZCQAZPVIM-UHFFFAOYSA-N 322.383 3.297 0 30 DGAC CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 67904 BZSOJNVDIFJMFP-UHFFFAOYSA-N 318.398 3.063 0 30 DGAC CC[C@@H](Sc1ccccc1)C(=O)N1CCC(N)(CC)CC1 1119375791 UTCBUAPNQAFORV-OAHLLOKOSA-N 306.475 3.287 0 30 DGAC O=S(=O)(c1cccs1)N1CC=C(c2ccccc2)CC1 129984 LCLHVVQWXOISCG-UHFFFAOYSA-N 305.424 3.226 0 30 DGAC NC(=O)c1ccccc1CC(O)(c1ccccc1)c1ccccc1 32173387 ORVSAPSWXKMOJX-UHFFFAOYSA-N 317.388 3.264 0 30 DGAC Nc1cc(Cl)c(F)c(Cl)c1I 232060298 NAJQNQZPSOCFMK-UHFFFAOYSA-N 305.905 3.319 0 30 DGAC FC1(F)COc2ccc(Br)cc2OCC1(F)F 2265384581 WKAYWHZFEAVGAA-UHFFFAOYSA-N 315.060 3.491 0 30 DGAC C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@H](O)[C@@]2(C)O 96030867 BFCTXQRHIFIDPO-DFAKVWJJSA-N 322.489 3.112 0 30 DGAC CCOC(=O)c1c(SC)[nH]c2c(C)ccc(Cl)c2c1=O 13466481 NUUDBEADURRSIW-UHFFFAOYSA-N 311.790 3.389 0 30 DGAC NCC[C@H]1CCCCN1C(=O)CC1CC(c2ccccc2)C1 423632213 IXAKSISAHBADDU-VMWRSERWSA-N 300.446 3.300 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1 162217 KTLAHCVACUMZQU-JLJPHGGASA-N 307.459 3.488 0 30 DGAC Cc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1 89792 VNUBIRQMUGTFCC-UHFFFAOYSA-N 305.765 3.474 0 30 DGAC O=C(c1cc2ccccc2s1)N1CCN(c2ccccn2)CC1 119809 RBGDFONSXZMYNS-UHFFFAOYSA-N 323.421 3.259 0 30 DGAC C[C@@H]1C[C@@H](NCCOC(=O)c2ccc(N)cc2)CC(C)(C)C1 1995979 GBTMQEMARXAIJP-CZUORRHYSA-N 304.434 3.230 0 30 DGAC C[C@H]1CCC[C@H](O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1 5258647 FPQFYIAXQDXNOR-DJAXHYAWSA-N 320.385 3.371 0 30 DGAC CC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 15924152 YIKSHDVCVAFFJR-UHFFFAOYSA-N 303.309 3.080 0 30 DGAC O=C(N[C@@H]1CCCc2ccccc21)c1cccc2nsnc12 12340938 BHIXBPZSIJCBIN-CQSZACIVSA-N 309.394 3.499 0 30 DGAC CCOCOc1cc(OCOCC)c(C(=O)O)c(C)c1Cl 200775852 XAQQHNMOXGLWFD-UHFFFAOYSA-N 318.753 3.092 0 30 DGAC O=CC(=NNc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 254568730 HKDRBBBOXNDUNX-UHFFFAOYSA-N 304.708 3.329 0 30 DGAC CC(C)(C)S(=O)(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F 2332241364 QWWOKXXMLCBBMT-GXFFZTMASA-N 321.364 3.178 0 30 DGAC O=C(NCc1cccs1)c1cc(Br)ccc1O 4322913 ZOJOQYBTPIUBMG-UHFFFAOYSA-N 312.188 3.146 0 30 DGAC CC1=CS[C@@H]2SC(C3=NN[C@](O)(C(F)(F)F)C3)=C(C)[C@H]12 4390825 VJLHVRCCUBNGJU-JMJZKYOTSA-N 322.377 3.200 0 30 DGAC C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 90647744 GFNJDRLFFJDJAC-GPKIVMKLSA-N 312.409 3.242 0 30 DGAC Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3)nc12 119631 BTKQVTWFCFGYHS-UHFFFAOYSA-N 320.370 3.418 0 30 DGAC Cc1ccc(C(=O)CSc2nc(C(F)(F)F)n[nH]2)cc1 120412 DGRZJUNWEGSUIF-UHFFFAOYSA-N 301.293 3.107 0 30 DGAC CCN(Cc1ccncc1)C1CCN(C(=O)OC(C)(C)C)CC1 15042404 WHRKJCRCDRLSFD-UHFFFAOYSA-N 319.449 3.303 0 30 DGAC CCCc1nn(C(=O)c2ccc(Cl)cc2)cc1C(=O)OCC 81665 HLFQDQMJYFUHGE-UHFFFAOYSA-N 320.776 3.354 0 30 DGAC NCc1ccc(CNC(=O)C2[C@H]3CCCCCC[C@H]23)c(F)c1 662830827 VQRNHZWAKMLVKG-GJZGRUSLSA-N 304.409 3.117 0 30 DGAC CC(C)(C)c1coc(CNC[C@@H]2OCCc3ccccc32)n1 921737873 LVYHUQJCJSADIH-HNNXBMFYSA-N 300.402 3.376 0 30 DGAC CC(C)(C)OC(=O)N1Cc2c(Br)n[nH]c2C1(C)C 1565504821 NTFNXESZSCGDTC-UHFFFAOYSA-N 316.199 3.158 0 30 DGAC CC(=O)C[C@H](c1ccccc1)c1c(O)oc2cc(O)ccc2c1=O 5159763 BQSUFDMOXLLKQK-OAHLLOKOSA-N 324.332 3.315 0 30 DGAC endogenous,world O=c1c(Br)c[nH]c2ccc(OC(F)(F)F)cc12 41702062 XSIHWAFZDYHXDG-UHFFFAOYSA-N 308.053 3.189 0 30 DGAC Cc1nn(-c2ccccc2)nc1C(=O)Oc1ccc(Cl)cc1 166242 OOZGFYTZZDSNIF-UHFFFAOYSA-N 313.744 3.448 0 30 DGAC O=c1c2ccccc2c(-c2ccccc2)nn1CN1CCCC1 104694 DCWUFYKOXDHLTC-UHFFFAOYSA-N 305.381 3.117 0 30 DGAC Nc1c(Br)cnc2c(OC(F)(F)F)cccc12 41702301 JGAIZKXZYKNCLY-UHFFFAOYSA-N 307.069 3.478 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@](O)(Cc2cccc(Cl)c2)C1 88613679 OJCKLYBJYLDRFS-INIZCTEOSA-N 311.809 3.254 0 30 DGAC in-vitro Cn1c(CN2CCCCC2)nc2c(=O)sc3ccccc3c21 2020303 XLHLSNWHPWPAOF-UHFFFAOYSA-N 313.426 3.134 0 30 DGAC Cc1nc(C)c(-c2ccn(C(=O)c3ccc(Cl)cc3)n2)o1 107503 SPBVTHOCQSJDDH-UHFFFAOYSA-N 301.733 3.497 0 30 DGAC C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F 156605 XVHBCWJDBWTWCQ-SNVBAGLBSA-N 316.307 3.342 0 30 DGAC COC(=O)[C@H]1CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1 96328354 FDMYPPNOVWWYBH-LBPRGKRZSA-N 324.332 3.227 0 30 DGAC O=S(=O)(Cc1ccc(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1O 74663 YQRXKLYEOGZSBY-QWHCGFSZSA-N 323.241 3.212 0 30 DGAC O=C(N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cnc2ccccc2n1 2265339951 ZKFVOZCCAXQXBU-KRFSREQESA-N 307.397 3.328 0 30 DGAC CCOC(=O)CCS[C@H](C(=O)OCC)c1ccccc1C 256169347 KZAQKZNNXJQDMI-HNNXBMFYSA-N 310.415 3.286 0 30 DGAC CNC(=O)c1cc(Oc2ccc(Br)cc2C)ccn1 63063210 WKUUAJNLPLEZKG-UHFFFAOYSA-N 321.174 3.304 0 30 DGAC in-vitro O=C1Nc2ccccc2/C1=C/c1ccccc1N1CCOCC1 13469146 LMDJRVITGVYYSV-SSZFMOIBSA-N 306.365 3.016 0 30 DGAC CC1(C)COP(=O)(OP2(=O)OCC(C)(C)CO2)OC1 5454618 ABOQUUWIIIVSEK-UHFFFAOYSA-N 314.211 3.365 0 30 DGAC CC(C)(C)OC(=O)N1[C@H](c2ccccc2)C2CC1(C(=O)O)C2 2265384897 FKWGJQCEINTURP-UIORMTCPSA-N 303.358 3.212 0 30 DGAC CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=S 39086846 VLDPGLLUMUWOQG-UHFFFAOYSA-N 316.423 3.149 0 30 DGAC CNC(=O)[C@@H](OC)c1ccccc1COc1cc(C)ccc1C 113268249 PDPWCKVFIFAQIQ-SFHVURJKSA-N 313.397 3.316 0 30 DGAC in-vitro COc1ccc(Br)cc1SCC1COCOC1 2265356135 OJSJIYWAXYPXRR-UHFFFAOYSA-N 319.220 3.170 0 30 DGAC COc1cc2c(cc1Cl)C(=O)[C@](F)(c1ccccc1)C(=O)N2 134260 LMERJRVGFBHEIQ-MRXNPFEDSA-N 319.719 3.348 0 30 DGAC FC(F)(F)Oc1ccccc1NCn1nnc2ccccc21 103843 VIIFSRLOSUGFHW-UHFFFAOYSA-N 308.263 3.400 0 30 DGAC c1ccc(-n2ncnc2-c2csc(-c3ccncc3)n2)cc1 172647 YEMWHENWTLSCJV-UHFFFAOYSA-N 305.366 3.453 0 30 DGAC O=C(O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1 4293802 JIXPXNUZJCCKGO-GOSISDBHSA-N 312.321 3.019 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3ccccc3)C[C@@H]2C1 141845544 GUEPQZPIDAMNPX-DLBZAZTESA-N 316.445 3.375 0 30 DGAC CCOc1cc(-n2cccc2)c(OCC)cc1N1CCOCC1 128593 UWMCYPOAVBWHRQ-UHFFFAOYSA-N 316.401 3.111 0 30 DGAC Nc1ccc(Nc2ccccc2)c2c(S(=O)(=O)O)cccc12 33606832 FYTSYYSQBOPRFL-UHFFFAOYSA-N 314.366 3.412 0 30 DGAC O=C(/C(=C\c1cccs1)c1ccsc1)N1CCOCC1 108091 LUCZNHPMRLFHDP-UVTDQMKNSA-N 305.424 3.209 0 30 DGAC O=C1C[C@@H](Sc2ccccc2)C(=O)N1c1ccc(F)cc1 103732 GBTFNQUQMZTYMX-CQSZACIVSA-N 301.342 3.250 0 30 DGAC COc1ccc2c(c1)C(=O)c1c(OC)c(OC)cc3ccnc-2c13 5141294 LHRMNRPHVHDOJH-UHFFFAOYSA-N 321.332 3.472 0 30 DGAC biogenic,in-vitro CCOC(=O)c1sc(Br)cc1Br 96190258 CYQHUIACPXDUIL-UHFFFAOYSA-N 313.998 3.450 0 30 DGAC CCOC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C 5855985 AGKFMUXEONTGAH-UHFFFAOYSA-N 319.788 3.324 0 30 DGAC C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C 142767 HQVZZXAFMOJLRE-SECBINFHSA-N 309.353 3.418 0 30 DGAC O=C(COc1cccc(Oc2ccccn2)c1)Nc1cccnc1 24430604 PYQNSQRRVRBRNY-UHFFFAOYSA-N 321.336 3.286 0 30 DGAC in-vitro CC(C)N1C[C@H](COc2ccc(Br)cc2)OC1=O 74107 ZWWHJSZDVHUDEE-GFCCVEGCSA-N 314.179 3.057 0 30 DGAC COc1ccc(Br)c(NC(=O)OC(C)(C)C)n1 95642453 MYRLOJIRDSJBRH-UHFFFAOYSA-N 303.156 3.200 0 30 DGAC O=C(O)c1c(Cl)cc(Cl)cc1I 98175166 DFKPCURHGHHJGR-UHFFFAOYSA-N 316.909 3.296 0 30 DGAC COC(=O)c1scc(C)c1NC(=O)C(Cl)(Cl)Cl 81976 NHYONGWGGBODOX-UHFFFAOYSA-N 316.593 3.152 0 30 DGAC O=C(Cn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1 126972 ZVEAPNIPURABTP-UHFFFAOYSA-N 315.678 3.403 0 30 DGAC O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccc(F)cc12 21299301 HOOKBINPTRTSKO-UHFFFAOYSA-N 300.241 3.033 0 30 DGAC CCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)OCC 4367548 CHJSFQILEDTUAW-MRXNPFEDSA-N 320.433 3.040 0 30 DGAC O=C(COc1ccc(Cl)cc1Cl)OC[C@@H]1CCCO1 5784652 SBXXZSKNQDULKP-JTQLQIEISA-N 305.157 3.094 0 30 DGAC COC(=O)c1cc(C)c2c(c1)CCN(C(=O)OC(C)(C)C)C2 223350505 XDWKIDCOOWZOSD-UHFFFAOYSA-N 305.374 3.075 0 30 DGAC COC(=O)c1ccc(-c2noc(C)c2C(=O)OC(C)(C)C)cc1 1565503647 WGYUHYFVZIEVCL-UHFFFAOYSA-N 317.341 3.392 0 30 DGAC CC(=O)[C@@H]1CNc2ccc(Cl)cc2[C@@]1(O)c1ccccc1 101974 FWEJPMWKOBSNCW-RDJZCZTQSA-N 301.773 3.207 0 30 DGAC COC(=O)c1cccc2cccc(I)c12 173178 ZGAWXLWANVSZKZ-UHFFFAOYSA-N 312.106 3.231 0 30 DGAC Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 141849117 UMUXWHIFRRFFIF-FRFSOERESA-N 307.459 3.488 0 30 DGAC COC(=O)c1ccc(Oc2cc(C(=O)OC)ccc2OC)cc1 1044382 DJUWZELLSVEECO-UHFFFAOYSA-N 316.309 3.061 0 30 DGAC biogenic O=C(NC1CCN(C(=O)c2cccs2)CC1)C1CCCCC1 162809 VRLBJRLUBZRUGX-UHFFFAOYSA-N 320.458 3.049 0 30 DGAC Cc1ccc(N)c(S(=O)(=O)NCc2ccccc2Cl)c1C 37063830 JKAVLEIXDQYXQM-UHFFFAOYSA-N 324.833 3.018 0 30 DGAC COc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1 141859 OUUQNRCQRBJSHC-AWEZNQCLSA-N 323.439 3.283 0 30 DGAC Nc1ccc2ccc(N(c3ccccn3)c3ccccn3)nc2n1 39123986 YQBODGCZQCWWMH-UHFFFAOYSA-N 314.352 3.472 0 30 DGAC CCOP(=O)(OCC)Oc1cc(C)nc(N(CC)CC)n1 5849823 WSPIMFPJZBRGMD-UHFFFAOYSA-N 317.326 3.191 0 30 DGAC CC(C)Sc1ccc(C(=O)N[C@H]2CC[C@H](CN)CC2)cc1 638946774 CRBPKHCWBOOCQI-CTYIDZIISA-N 306.475 3.434 0 30 DGAC COc1ccc2nc(Cl)c(C=O)cc2c1Br 32099499 SYZKHZMASSSNBJ-UHFFFAOYSA-N 300.539 3.472 0 30 DGAC CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1 39341087 VDGLAELDDQFBLJ-MOPGFXCFSA-N 309.409 3.465 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)c1ccccc1O2 91301751 JQECWLCCCODXAC-AWEZNQCLSA-N 319.401 3.272 0 30 DGAC OCCCNC(=S)Nc1cc(Cl)c(Cl)cc1Cl 3119283 IVGYAVMVJIHESQ-UHFFFAOYSA-N 313.637 3.316 0 30 DGAC Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccc(F)c1 26846262 TZFMKGLPQMWSAN-UHFFFAOYSA-N 306.337 3.112 0 30 DGAC CCOC(=O)c1cc2cc(C)c(C)cc2nc1C(=O)OCC 32099531 BPEIXGKCUBFBOT-UHFFFAOYSA-N 301.342 3.205 0 30 DGAC C[C@@H](CN1CCCCC1)C(=O)Nc1cc(-c2ccccc2)no1 33890623 NXGYNBZXCSLVDW-AWEZNQCLSA-N 313.401 3.402 0 30 DGAC O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc(C(F)(F)F)cc1 143277828 IMRLYMRNFSWPBL-UHFFFAOYSA-N 311.219 3.261 0 30 DGAC CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1 3131818 RBZPSGSBEOUIJM-UHFFFAOYSA-N 319.382 3.030 0 30 DGAC CN(C)c1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1 6025858 AAUVHFGZCIDXOE-UHFFFAOYSA-N 312.394 3.091 0 30 DGAC C[C@@H](C(=O)NC1(CN)CCCCC1)c1ccc(Cl)s1 639000200 VYKHCKNLQRMUQV-SNVBAGLBSA-N 300.855 3.283 0 30 DGAC CC(C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 7305925 GBKBIDBAMJWRTE-UHFFFAOYSA-N 301.717 3.046 0 30 DGAC in-vitro CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3=O 3814789 HNWLARFJUBQIQT-QGZVFWFLSA-N 301.342 3.023 0 30 DGAC in-vitro c1ccc(CN2CCOC[C@H]2C[C@@H]2CNc3ccccc32)cc1 675050855 UXGILJOHZZUHQD-QZTJIDSGSA-N 308.425 3.487 0 30 DGAC O[C@@H](c1ccccc1)c1cccc(I)c1 40244050 LELRVRPZEDZSFJ-ZDUSSCGKSA-N 310.134 3.373 0 30 DGAC CC1=CS[C@@H]2SC(C3=NN[C@](O)(C(F)(F)F)C3)=C(C)[C@@H]12 4390827 VJLHVRCCUBNGJU-FBIMIBRVSA-N 322.377 3.200 0 30 DGAC Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccc(C#N)cc2)cc1 16740013 JKASRMLOTZKYMA-UHFFFAOYSA-N 308.362 3.205 0 30 DGAC Cc1n[nH]c(=O)c2noc(/C=C/c3ccc(C(F)(F)F)cc3)c12 132181 XYBUNUNNYNHWBT-QPJJXVBHSA-N 321.258 3.409 0 30 DGAC Cc1ccc(C=CS(=O)(=O)NCc2ccc(F)cc2)cc1 2265239630 KHRGPKQUWMNWBU-UHFFFAOYSA-N 305.374 3.224 0 30 DGAC O=C(O)c1nccnc1C(=O)Nc1ccccc1-c1ccccc1 148185 AXLNADORRZQCOR-UHFFFAOYSA-N 319.320 3.094 0 30 DGAC Cn1nc(N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc21 82023397 CFFOQZHVAJMEIQ-UHFFFAOYSA-N 324.403 3.035 0 30 DGAC C[C@H]([C@H](O)c1ccc(O)cc1)N1CC[C@H](Cc2ccccc2)C1 2265351809 UEWDIRDLUAVCDP-MDYRTPRTSA-N 311.425 3.379 0 30 DGAC CN(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O 139803 BJBUZFQULPCUGH-UHFFFAOYSA-N 318.760 3.357 0 30 DGAC Cc1ccc(CN(C)C(=O)n2oc(=O)c(C(C)C)c2C)cc1 26850554 HWQDSUMYRLFRNU-UHFFFAOYSA-N 302.374 3.282 0 30 DGAC CCOC(=O)CSc1nnc(-c2ccc(C)cc2)cc1C 2265362031 AVVPNGUTHDNSNV-UHFFFAOYSA-N 302.399 3.416 0 30 DGAC CN(C)CCOC[C@H](O)c1ccc(Oc2ccc(F)cc2)cc1 33898793 LUXMZPNKUVPYBO-SFHVURJKSA-N 319.376 3.230 0 30 DGAC O=C(C=Cc1ccc(O)cc1)NCCc1c[nH]c2ccccc12 2265312926 CDMGLLBADMBULG-UHFFFAOYSA-N 306.365 3.246 0 30 DGAC Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2o1 172226 LGAYPWUARUXDES-UHFFFAOYSA-N 324.308 3.215 0 30 DGAC O=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1 146740 XUAFMVPGMGVKQL-UHFFFAOYSA-N 300.236 3.500 0 30 DGAC O=S(=O)(Oc1cncc(Cl)c1)c1ccc(Cl)cc1 2149250 MKRNCZVHDKCHQO-UHFFFAOYSA-N 304.154 3.156 0 30 DGAC CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 2273280 FZSASBVKQWKHKN-HNNXBMFYSA-N 320.433 3.242 0 30 DGAC O=C(O)CCCCCCCNC(=O)c1cc(Cl)ccc1O 33981250 XRTHAPZDZPADIL-UHFFFAOYSA-N 313.781 3.201 0 30 DGAC CCOC(=O)c1cc2cccc(CC)c2nc1C(=O)OCC 32099667 ZXXKLRHXZIZVKD-UHFFFAOYSA-N 301.342 3.151 0 30 DGAC Cn1ccnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 129112 HKYVUDJGAHDBLQ-UHFFFAOYSA-N 303.431 3.448 0 30 DGAC O=C(O)CC1(CC(=O)NCc2ccccc2F)CCCCC1 129655 DCTQKXDZIQDJCS-UHFFFAOYSA-N 307.365 3.257 0 30 DGAC CCOc1ccccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 19784065 AQWFWQUVUYQKRQ-GFCCVEGCSA-N 309.362 3.126 0 30 DGAC O=C(Oc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1 171005 PARJRRJCBNXCLT-UHFFFAOYSA-N 308.215 3.461 0 30 DGAC CC(C)(C)OC(=O)N1Cc2cc(C(=O)O)ccc2C2(CC2)C1 309994405 LWJIBRQJWPELCU-UHFFFAOYSA-N 303.358 3.167 0 30 DGAC C=C[C@@H]1CN2CC[C@H]1C[C@H]2C(=O)c1ccnc2ccc(OC)cc12 36020458 SRFCUPVBYYAMIL-TYILLQQXSA-N 322.408 3.323 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CN)[C@@H]1CCC2=O 6067843 WNNJNJHARHJMJK-BGJMDTOESA-N 301.430 3.026 0 30 DGAC COC(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1 76838 WISZZGKBXONFQN-UHFFFAOYSA-N 324.258 3.139 0 30 DGAC Nc1c(I)cc(F)cc1C(F)(F)F 306943182 UZYBOGDKUQAEBA-UHFFFAOYSA-N 305.012 3.031 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H](c2ccc3c(n2)NCCC3)C1 407986037 ZUOUKZCZLOGUCZ-ZDUSSCGKSA-N 303.406 3.164 0 30 DGAC O=S(=O)(c1ccc(F)cc1)N1CC=C(c2ccccc2)CC1 130018 DIPUODVHUCTHAA-UHFFFAOYSA-N 317.385 3.304 0 30 DGAC CC(C)(C)OC(=O)N1CCc2cc(Br)cc(N)c21 82587398 GCXLBWYFGFTLMS-UHFFFAOYSA-N 313.195 3.329 0 30 DGAC O=S(=O)(Nc1ccccc1)c1ccc(-c2csnn2)cc1 155639 UDPHMTKYLQXQSV-UHFFFAOYSA-N 317.395 3.006 0 30 DGAC NCCc1nc2ccc(-c3cccc(-c4ncco4)c3)cc2[nH]1 2265384524 PDAZZZHJGQKZOU-UHFFFAOYSA-N 304.353 3.386 0 30 DGAC O=C1N[C@H](c2cc(Br)cs2)Nc2ccccc21 90862 IJCBGNYQNBUBFR-LLVKDONJSA-N 309.188 3.365 0 30 DGAC CCN(CC)C(=O)c1cnc2c(c1)ncn2CCc1ccccc1 1841000 LAUIEAAYPPOILS-UHFFFAOYSA-N 322.412 3.156 0 30 DGAC COc1cccc(OC)c1CCOC(=O)c1c(F)cccc1F 162056 GXCFITASXPJIRC-UHFFFAOYSA-N 322.307 3.382 0 30 DGAC CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2C[C@@H]1C(=O)O 144437587 WLRMPJFGCMPINA-GFCCVEGCSA-N 311.765 3.086 0 30 DGAC CC[C@@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C 100309454 ZDXGFIXMPOUDFF-YLJYHZDGSA-N 315.457 3.222 0 30 DGAC in-man CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CC1=O 504011977 CXDIPZOEHIFPBF-GOEBONIOSA-N 317.429 3.382 0 30 DGAC CC1=Nn2c(nc3sc(-c4ccccc4)cc3c2=O)SC1 160169 KTSMNVQNZBTWKF-UHFFFAOYSA-N 313.407 3.455 0 30 DGAC C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)c1ccccc1 33910883 KGOFKCILZHZVDV-YJBOKZPZSA-N 322.408 3.055 0 30 DGAC CN(C)c1cccc(N(C)C)c1CNC(=O)Nc1ccccc1 141074 ISXALEVYCPHKAV-UHFFFAOYSA-N 312.417 3.140 0 30 DGAC N#CN[n+]1ccc2ccccc2c1C(=O)c1ccc(Cl)cc1 12340536 NUYSRCDNFFXKFB-UHFFFAOYSA-O 308.748 3.036 0 30 DGAC O=C(NC(=O)c1cccc(Br)c1)Nc1ccccc1 1719437 JRYJFWRTZYQSGT-UHFFFAOYSA-N 319.158 3.411 0 30 DGAC CCN(CC)CCOC(=O)[C@H](c1ccccc1)N1CCCCC1 1842752 JGTJANXYSNVLMQ-SFHVURJKSA-N 318.461 3.099 0 30 DGAC in-man Cc1ccc2sc(C3=NN[C@](O)(C(F)(F)F)C3)c(C)c2c1 114912 YQUKRZURVRTKNY-CYBMUJFWSA-N 314.332 3.466 0 30 DGAC Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12 119301 JUVLLUSYCAOUAI-UHFFFAOYSA-N 302.380 3.279 0 30 DGAC NCc1ccc(CNC(=O)c2csc3c2CCCC3)c(F)c1 404727219 YCAZGKHCYDHMFS-UHFFFAOYSA-N 318.417 3.155 0 30 DGAC CCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1N 105766 UFELVTPSOPCJCG-UHFFFAOYSA-N 301.129 3.407 0 30 DGAC COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N 113541100 IWKHHOSJKSVLCT-UHFFFAOYSA-N 306.406 3.392 0 30 DGAC Cc1ccc2c(c1)C(=NO)C(=O)N2Cc1ccc(Cl)cc1 254593205 RBHVZSZLURHBGN-UHFFFAOYSA-N 300.745 3.374 0 30 DGAC COc1ccc([C@H]2CCN2S(=O)(=O)c2ccc(C)cc2)cc1 90547455 RFYOLQWRUOYQGJ-QGZVFWFLSA-N 317.410 3.139 0 30 DGAC CCOC(=O)c1sc(N(C)C)nc1-c1ccc(OC)cc1 196151357 LFECJRKJIMCKDM-UHFFFAOYSA-N 306.387 3.061 0 30 DGAC Cc1nnsc1C(=O)Nc1ccccc1N1CCCCC1 155454 ORVPLNHJNZHUNJ-UHFFFAOYSA-N 302.403 3.089 0 30 DGAC CS(=O)(=O)Oc1ccc(C=Nc2ccc(Cl)cc2)cc1 263626880 AGCVHJHWPVFODF-UHFFFAOYSA-N 309.774 3.429 0 30 DGAC CS[C@H](C)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 169642 IBHQCLDWHKQRKS-SECBINFHSA-N 316.835 3.198 0 30 DGAC COc1ccc(C2=C([N+](=O)[O-])/C(=C/N3CCCCC3)N=C2)cc1 19924614 SIAJBTOXVWPDCJ-VBKFSLOCSA-N 313.357 3.095 0 30 DGAC CCOC(=O)CSc1nc2cc(C(F)(F)F)ccc2[nH]1 121142 JCMOBCCVBXLEMH-UHFFFAOYSA-N 304.293 3.237 0 30 DGAC CN(C)[C@H]1[C@@H]2Cc3cc(Cl)c(Cl)cc3[C@H]1CC[C@H]2O 38818150 DQFNXKXZFUZQJG-NZQZLILVSA-N 300.229 3.334 0 30 DGAC C[C@H]([C@@H](O)c1ccc(O)cc1)N1CC[C@H](Cc2ccccc2)C1 2265351812 UEWDIRDLUAVCDP-WRWLIDTKSA-N 311.425 3.379 0 30 DGAC O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1 155414 BMRUUIFPMPTPJL-UHFFFAOYSA-N 316.426 3.478 0 30 DGAC CC(C)(C)OC(=O)NCCCCC(=O)OCc1ccccc1 95347818 OPIRUKYFTHVMTN-UHFFFAOYSA-N 307.390 3.425 0 30 DGAC CC(C)(C)OC(=O)c1cc(Br)cnc1NC1CC1 885163366 LOONDIDORJXJFS-UHFFFAOYSA-N 313.195 3.374 0 30 DGAC COc1cc2c(cc1OC)C(=O)N(Cc1ccc(F)cc1)CC2 82462 PTXFGJQUYQBRKJ-UHFFFAOYSA-N 315.344 3.041 0 30 DGAC CN[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1 3805762 DXQXUBODPOIWLJ-QWHCGFSZSA-N 301.217 3.254 0 30 DGAC C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)nc1 585665909 HXGKAZWMOWMWKR-MRVPVSSYSA-N 301.184 3.430 0 30 DGAC CC(=O)Nc1c(Br)c(C2CC2)nn1-c1ccccc1 165397 QVWBOMXKBKCWTQ-UHFFFAOYSA-N 320.190 3.471 0 30 DGAC CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@H]12 215701314 XJDKOJOQGJURFT-VZLIPTOUSA-N 321.298 3.407 0 30 DGAC O=C(NCc1ccccc1Cl)c1ccc2nnsc2c1 76948 KGCKWFXBZTYDRA-UHFFFAOYSA-N 303.774 3.275 0 30 DGAC FC(F)(F)Oc1ccc(NCn2nnc3ccccc32)cc1 103852 IHMZGYLCPYKJPK-UHFFFAOYSA-N 308.263 3.400 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc1O2 91301752 JQECWLCCCODXAC-CQSZACIVSA-N 319.401 3.272 0 30 DGAC C[C@](O)(c1cccc(I)c1)C(F)(F)F 238452118 ZUWHEDLLQRSOBS-QMMMGPOBSA-N 316.060 3.061 0 30 DGAC Cc1nn(-c2ccccc2)nc1C(=O)N1CCCc2ccccc21 157250 BMWUEVPRTSJHTL-UHFFFAOYSA-N 318.380 3.169 0 30 DGAC CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccs2)CC1 146049 SBLGRDOGFHQFIB-UHFFFAOYSA-N 324.446 3.125 0 30 DGAC O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2 146205 RTMMNJSQGKLNGB-UHFFFAOYSA-N 309.774 3.076 0 30 DGAC CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 309838269 VDGLAELDDQFBLJ-OALUTQOASA-N 309.409 3.465 0 30 DGAC Cc1cnccc1CN1C[C@@H](c2cc(F)c(F)c(F)c2)CC1=O 221133044 RFSDYRVOGWHOFT-ZDUSSCGKSA-N 320.314 3.323 0 30 DGAC C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=C[C@H]1CC 263584606 XIHGDBYGUWEHCV-XPKJZAOZSA-N 324.461 3.499 0 30 DGAC CN(Cc1ccc(F)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 745943749 JFQOXARYSSEQLX-OAHLLOKOSA-N 308.397 3.267 0 30 DGAC COc1cc2c(cc1/C=C/C=C/C(=O)N1CCCCC1)OCO2 6017762 NCSVIEQJHMEYFR-FCXRPNKRSA-N 315.369 3.006 0 30 DGAC CCOc1ccccc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C 19784066 AQWFWQUVUYQKRQ-LBPRGKRZSA-N 309.362 3.126 0 30 DGAC CCOC(=O)N1CCN(Cc2cc(Cl)ccc2Cl)CC1 148948037 ZWZBFVZGJHJAHH-UHFFFAOYSA-N 317.216 3.268 0 30 DGAC CC(C)(C)OC(=O)c1c(Br)ccc2c1OCO2 1565503751 KVIMJCVOUXFDEV-UHFFFAOYSA-N 301.136 3.133 0 30 DGAC COC(=O)c1scc(C)c1NC(=O)C=Cc1ccccc1 2265239634 XZYSBCONRSICAE-UHFFFAOYSA-N 301.367 3.495 0 30 DGAC Cc1nc(NC(=O)OCC(F)(F)F)ccc1Br 91508218 XIRRNVVPCJILIM-UHFFFAOYSA-N 313.073 3.263 0 30 DGAC Cc1n[nH]c(C)c1CNC(=O)c1cc2cc(Cl)ccc2n1C 644149357 FJXSPZFOQZLJDO-UHFFFAOYSA-N 316.792 3.102 0 30 DGAC CC(C)(C)OC(=O)N1CCN(Cc2ccccc2Cl)CC1 44605588 VCJGIANHRXDAES-UHFFFAOYSA-N 310.825 3.393 0 30 DGAC CCOC(=O)[C@@H](C)Nc1ccccc1C(=O)N1CCCCCC1 230640726 FCLJYKFNGYXLTE-CQSZACIVSA-N 318.417 3.066 0 30 DGAC FC(F)(F)Oc1ccc(I)nc1Cl 238535518 JJFAQQMKXBDPRU-UHFFFAOYSA-N 323.439 3.238 0 30 DGAC Cc1ccc(CSc2n[nH]c(=O)n2[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 100372732 CGRQZILUWHNVJK-SOUVJXGZSA-N 313.426 3.309 0 30 DGAC COc1ccc(N2C(=O)CC3(CCCCC3)CC2=O)cc1OC 4381366 RJSOCWNCYRDAEX-UHFFFAOYSA-N 317.385 3.308 0 30 DGAC CC(C)(C)OC(=O)NCCc1nnc(-c2ccc(Cl)cc2)[nH]1 238854496 NZRDNRPNRUFYKJ-UHFFFAOYSA-N 322.796 3.192 0 30 DGAC Cc1ccc(/C(=C/OC(=O)C(C)C)COC(=O)C(C)C)c(O)c1 13334125 JHPNYTLPIGZXRG-NTEUORMPSA-N 320.385 3.440 0 30 DGAC CC1=C(Oc2ccc(Cl)cc2)[C@@](C)(O)N=C(C(F)(F)F)N1 124246 MBGDTLJQXBZZDI-GFCCVEGCSA-N 320.698 3.223 0 30 DGAC NC(=S)c1sccc1C[S@@](=O)c1ccc(Cl)cc1 12368907 RYIBWHIJCPLNTJ-SFHVURJKSA-N 315.872 3.344 0 30 DGAC CN1N=C2C3CCN(CC3)[C@H]2[C@@H]1c1ccc(Cl)c(Cl)c1 13464813 UICRCIOMVDHUTQ-LSDHHAIUSA-N 310.228 3.430 0 30 DGAC O=c1c(CC=Cc2ccccc2)c(O)ccn1Cc1cccnc1 2265270034 APYTTXDXSVHFNM-UHFFFAOYSA-N 318.376 3.253 0 30 DGAC C#CCN1C(=O)C(=NNc2ccc(Cl)cc2)c2ccccc21 263627080 MOLWKTSFCXTVSA-UHFFFAOYSA-N 309.756 3.136 0 30 DGAC Cc1cc(=O)oc2cc(NC(=O)c3ccccc3C(=O)O)ccc12 153909 JNTKEAMBUQPWJO-UHFFFAOYSA-N 323.304 3.052 0 30 DGAC CCC[C@@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC(C)(C)C 31597327 FYIUEUSBPGCPDI-CYBMUJFWSA-N 323.433 3.459 0 30 DGAC CCOC(=O)c1sc(COc2ccccc2OC)nc1C 128449 SENXWPUJIRTNCY-UHFFFAOYSA-N 307.371 3.216 0 30 DGAC CCOC(=O)CCS[C@@H](C(=O)OCC)c1cccc(C)c1 201152682 LQEDSVMSQVLRJP-OAHLLOKOSA-N 310.415 3.286 0 30 DGAC CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 73652568 JMEHZJIRQATBAD-LBPRGKRZSA-N 314.426 3.253 0 30 DGAC CCOc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1 16739920 JHEUXRRJTCZMNZ-UHFFFAOYSA-N 313.378 3.424 0 30 DGAC C[C@H]([C@H](O)c1ccc(O)cc1)N1CC[C@@H](Cc2ccccc2)C1 2265351811 UEWDIRDLUAVCDP-SYNHAJSKSA-N 311.425 3.379 0 30 DGAC O=c1onc(-c2ccc(Cl)cc2Cl)n1-c1cccnc1 78180 YKGRGLKBQWUUGM-UHFFFAOYSA-N 308.124 3.194 0 30 DGAC CCCN(CCC)S(=O)(=O)c1cccc2c(N)cccc12 173243 WVLZFPGWQHFZSE-UHFFFAOYSA-N 306.431 3.233 0 30 DGAC CCCCCCOC[C@H](O)COc1ccccc1C(=O)OCC 33609155 DRTODOJMOBSZCA-HNNXBMFYSA-N 324.417 3.200 0 30 DGAC CC(C)N1C[C@@H](COc2ccc(Br)cc2)OC1=O 74103 ZWWHJSZDVHUDEE-LBPRGKRZSA-N 314.179 3.057 0 30 DGAC Cc1cccc(C)c1-n1nnnc1-c1cnccc1C(F)(F)F 77825 WVBSSHYCYBMPKG-UHFFFAOYSA-N 319.290 3.360 0 30 DGAC O=S(=O)(CCSc1cccs1)c1ccc(F)cc1 170499 ZINDLQNJBJSDMR-UHFFFAOYSA-N 302.417 3.453 0 30 DGAC Nc1ncnc2c1[C@H](c1cccc(OCc3ccccc3)c1)C=N2 95933276 WJIPVIAUQHRXMB-INIZCTEOSA-N 316.364 3.486 0 30 DGAC COc1ccc([C@H]2C3=C(COC3=O)Cc3ccccc32)cc1OC 206331747 LBDRAHNRYIHOGH-GOSISDBHSA-N 322.360 3.245 0 30 DGAC O=C(O)CCc1c(Br)cccc1Br 59241235 OHRDAWAAIUZOGZ-UHFFFAOYSA-N 307.969 3.229 0 30 DGAC CN1CCC(CNC(=O)Nc2csc3ccccc23)CC1 159390 SCOIJCLXSWVPGF-UHFFFAOYSA-N 303.431 3.365 0 30 DGAC O=C1NCC2(CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1 196190812 HFACVTOTLWKAST-IBGZPJMESA-N 320.436 3.182 0 30 DGAC Cn1cc(CCNC(=O)c2cc(C(C)(C)C)n[nH]2)c2ccccc21 888090479 BUPBAJHQDGMXAM-UHFFFAOYSA-N 324.428 3.171 0 30 DGAC O=C1C[C@H](Sc2cccs2)C(=O)N1c1ccc(F)cc1 103838 AMSRHKXXDNZVEF-NSHDSACASA-N 307.371 3.311 0 30 DGAC O=C(NC1(C(=O)O)CCCCCCC1)OCc1ccccc1 1433292 MYSMBJYGVCNQQO-UHFFFAOYSA-N 305.374 3.481 0 30 DGAC COc1cccc(SCC(=O)NC2Cc3ccccc3C2)c1 171444 PMDURMZVUWMFIS-UHFFFAOYSA-N 313.422 3.071 0 30 DGAC Nc1nccc(-c2csc(COc3ccc(Cl)cc3)n2)n1 123029 OYTBVELMXRGSBN-UHFFFAOYSA-N 318.789 3.415 0 30 DGAC COc1ccc(CN2C(=O)[C@@H](C)S[C@@H]2c2cccnc2)cc1 101527 PTYKLCMHNIEMDM-SJKOYZFVSA-N 314.410 3.253 0 30 DGAC CCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 147749 YQWFZBFVUSMBAT-UHFFFAOYSA-N 322.405 3.473 0 30 DGAC CC[C@H](C)[C@@H]1C=C([C@H](O)CC(=O)CC(=O)O)[C@H]([C@H](C)CC)C1 257485926 MQETZQLZTJUQHR-VBWUIIQKSA-N 310.434 3.436 0 30 DGAC endogenous,in-man Cc1cc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)no1 91127 JJMBXWBXGAKGKP-UHFFFAOYSA-N 314.128 3.252 0 30 DGAC Cc1cc(NC(=O)NC(=O)c2ccc(C(C)(C)C)s2)no1 171708 IRTLBVRTIDSFLO-UHFFFAOYSA-N 307.375 3.304 0 30 DGAC COc1cc(C(=O)c2cccc(Br)n2)ccc1F 199570394 ZRRPFRKUNCEJCU-UHFFFAOYSA-N 310.122 3.223 0 30 DGAC Cc1ccc2sc(C3=NN[C@@](O)(C(F)(F)F)C3)c(C)c2c1 114907 YQUKRZURVRTKNY-ZDUSSCGKSA-N 314.332 3.466 0 30 DGAC CCN(CC)CCOc1c(C(N)=O)cccc1-c1ccccc1 2020746 SCVVJXUGCOSKCK-UHFFFAOYSA-N 312.413 3.173 0 30 DGAC O=C(NC1CCN(Cc2ccccc2)CC1)c1ccsc1 157767 KIZMZDYNZXXQND-UHFFFAOYSA-N 300.427 3.143 0 30 DGAC CCOc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1 2265239629 JTWABNLYJIZWOD-UHFFFAOYSA-N 311.337 3.466 0 30 DGAC Cc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1 2048541395 FBXCMFBJUZVBJS-OAHLLOKOSA-N 312.344 3.314 0 30 DGAC Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl 13469556 PAXWRKNFOCXVFX-UHFFFAOYSA-N 304.655 3.297 0 30 DGAC Cc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)no1 90938 SGLWTLWGOJOIGJ-UHFFFAOYSA-N 307.158 3.091 0 30 DGAC C[S@](=O)c1sc(Br)c2c1C(=O)CC(C)(C)C2 4350313 LMGAKQVISWYDBE-MRXNPFEDSA-N 321.261 3.403 0 30 DGAC O=C(O)CCCOc1ccc(N(CCCl)CCCl)cc1 2009331 TYQMDPHMWGNQLJ-UHFFFAOYSA-N 320.216 3.214 0 30 DGAC CN1CCN(C2=Nc3ccccc3N(C)c3cscc32)CC1 53275929 XIFAUZMRAGNDGG-UHFFFAOYSA-N 312.442 3.155 0 30 DGAC Cn1ccsc1=NC(=O)Nc1cccc(C(F)(F)F)c1 254463974 VJBMKJWKMYENFL-UHFFFAOYSA-N 301.293 3.238 0 30 DGAC CC(=O)[C@H]1CNc2ccc(Cl)cc2[C@]1(O)c1ccccc1 101979 FWEJPMWKOBSNCW-NVXWUHKLSA-N 301.773 3.207 0 30 DGAC Cn1cc[n+](C(F)(F)[C@@H](O)c2ccccc2)c1-c1ccccc1 43879530 JVYSDHHTIAQKMD-INIZCTEOSA-N 315.343 3.263 0 30 DGAC O=C(OCc1ccccc1)c1cnc(OCc2ccccc2)cn1 98095432 XWZWLYBVZPZMHB-UHFFFAOYSA-N 320.348 3.413 0 30 DGAC Cc1cnccc1CN1C[C@H](c2cc(F)c(F)c(F)c2)CC1=O 221132989 RFSDYRVOGWHOFT-CYBMUJFWSA-N 320.314 3.323 0 30 DGAC COc1ccc2nc(Cl)c(CO)cc2c1Br 32099747 AEXTZZKJQGQMOZ-UHFFFAOYSA-N 302.555 3.152 0 30 DGAC O=C(O)c1ccccc1C(=O)Nc1ccc(OC(F)F)cc1 156456 KIMLAQONBABUCP-UHFFFAOYSA-N 307.252 3.239 0 30 DGAC Cc1noc(C)c1C(=O)N1CCC(C(=O)c2ccccc2)CC1 110142 ZNIISEYBPJGDGV-UHFFFAOYSA-N 312.369 3.027 0 30 DGAC CC(=O)OCc1cccc(N(C)c2cn(C(C)(C)C)cn2)c1 1565503850 XMQHNUQTFXTTMS-UHFFFAOYSA-N 301.390 3.469 0 30 DGAC Clc1cccc(Cl)c1Cn1nnc(N2CCCCC2)n1 88997 ZSQSOJBJMRFENS-UHFFFAOYSA-N 312.204 3.019 0 30 DGAC CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2)CC1 146051 HFEUEQVHGLAMRN-UHFFFAOYSA-N 318.417 3.064 0 30 DGAC CN[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1 33639493 DXQXUBODPOIWLJ-STQMWFEESA-N 301.217 3.254 0 30 DGAC O=C(Oc1cc(=O)sc(-c2ccccc2)n1)c1ccccc1 33867244 VTRXFTSAUSZXLT-UHFFFAOYSA-N 309.346 3.390 0 30 DGAC COc1ncc(Br)cc1NC(=O)OC(C)(C)C 96032725 RFEJJDLKRXKTNH-UHFFFAOYSA-N 303.156 3.200 0 30 DGAC Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2[nH]nnc2c1 67767 KKKNOPXYVCKMOD-UHFFFAOYSA-N 319.324 3.174 0 30 DGAC O[C@@H](CSc1ccccc1Br)C(F)(F)F 39325910 BGJIUSWTGXFIOJ-QMMMGPOBSA-N 301.127 3.464 0 30 DGAC COC(Cc1cc(C(F)(F)F)n(-c2ccccc2)n1)OC 616582151 FOTIRQUPTGZZOG-UHFFFAOYSA-N 300.280 3.053 0 30 DGAC CCCCOc1ccccc1C(=O)NCCCN(CC)CC 1995381 XKWUMVCHURANQZ-UHFFFAOYSA-N 306.450 3.327 0 30 DGAC COc1ccccc1-c1c(C#N)c(C)nc(C=CN(C)C)c1C#N 83319363 HHVZEFLPQPFJFG-UHFFFAOYSA-N 318.380 3.341 0 30 DGAC CCCC[C@@]1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O 3958422 MNXZKAKZUUSXEQ-LJQANCHMSA-N 309.365 3.469 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12 60009093 JQDUYDRMSSWISY-HNNXBMFYSA-N 303.402 3.392 0 30 DGAC C[C@H]1CCCN(C(=O)Cc2ccc3ccccc3c2)[C@@H]1CCN 404284640 RLBJJKKPTMPBNI-HNAYVOBHSA-N 310.441 3.358 0 30 DGAC CN(C)S(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2 2383155 UTNUSSVWENUMCJ-UHFFFAOYSA-N 306.412 3.145 0 30 DGAC Sc1cc(I)ccc1Br 238664174 NVNLKQNJUSGBNM-UHFFFAOYSA-N 314.973 3.342 0 30 DGAC Cc1ccc(NC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 126923 LKTJGPCSVNMFML-UHFFFAOYSA-N 324.302 3.204 0 30 DGAC CCCc1c(C(=O)NCc2ccncc2)cnn1-c1ccccc1 147607 WHBSTAFTNCTENJ-UHFFFAOYSA-N 320.396 3.150 0 30 DGAC O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2nonc2c1 156306 IWBSFAVRNRVSDD-UHFFFAOYSA-N 322.368 3.465 0 30 DGAC CC(C)(C)OC(=O)N1CCC(CO)(Cc2ccc(F)cc2)CC1 145711706 JLJSLCJLESWFPT-UHFFFAOYSA-N 323.408 3.378 0 30 DGAC CCN(Cc1ccccc1S(=O)(=O)O)c1cccc(C)c1 5139643 KJGKGAPEKFTEIL-UHFFFAOYSA-N 305.399 3.268 0 30 DGAC CN(Cc1ccc(Br)cn1)C(=O)OC(C)(C)C 725327994 CRJKADHIBULVNX-UHFFFAOYSA-N 301.184 3.211 0 30 DGAC CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 2273281 FZSASBVKQWKHKN-OAHLLOKOSA-N 320.433 3.242 0 30 DGAC O=C1CCC(=O)N1CCSCc1cccc(C(F)(F)F)c1 4390657 TUGCNSFNICFTFD-UHFFFAOYSA-N 317.332 3.088 0 30 DGAC O=[N+]([O-])/C=C/N1CC[C@@H](c2ccccc2)[C@@]1(CO)c1ccccc1 71257213 PEXQWTCSIYPIAC-KOSVWKSTSA-N 324.380 3.112 0 30 DGAC Cn1c(-c2cc(Br)cs2)nc(=O)c2ccccc21 90901 AUAAQMWVOLGGQA-UHFFFAOYSA-N 321.199 3.425 0 30 DGAC C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN(Cc2ccccc2)C1 68593194 XCMHWWZDAXHISG-HOCLYGCPSA-N 304.434 3.422 0 30 DGAC CCCOc1ccc(C(=S)NCCN2CCCCC2)cc1 1843347 ZMENZHVMHHTQHY-UHFFFAOYSA-N 306.475 3.226 0 30 DGAC CCOC(=O)c1cnn2c(Cl)cc(-c3ccccc3)nc12 98179983 OOFOIQVTOIDZLB-UHFFFAOYSA-N 301.733 3.226 0 30 DGAC COc1cc(CCC(C)=O)ccc1OC(=O)c1cccs1 139881 DAERHBWETFTUSM-UHFFFAOYSA-N 304.367 3.498 0 30 DGAC NC1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1 91356269 IYYWEBWZYKRZEU-UHFFFAOYSA-N 324.403 3.151 0 30 DGAC CN(C(=O)OC(C)(C)C)c1ccc(Br)cc1N 228817916 HYEPUKMXGFOHEV-UHFFFAOYSA-N 301.184 3.403 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2NCc1nccs1 216652024 YXFFHALNOHQMQY-GFCCVEGCSA-N 323.462 3.022 0 30 DGAC CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1NC(=O)N(C)C 76123 VXRFEBHNXOLMBL-UHFFFAOYSA-N 306.410 3.171 0 30 DGAC Sc1nnc(CCCCCCCCc2nnc(S)o2)o1 3597228 JDQBDYRFPFBELI-UHFFFAOYSA-N 314.436 3.156 0 30 DGAC COc1ccc(C(=O)NCCSCc2ccc(F)cc2)cc1 4390652 DQHHCYWFLIGVTA-UHFFFAOYSA-N 319.401 3.498 0 30 DGAC CCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1 71790531 XNWGFNYVKSTZCX-HOTGVXAUSA-N 320.433 3.137 0 30 DGAC COc1ccc(C(=O)COc2ccc(C)cc2NC(C)=O)cc1 84458 RYHVNBONRRNNPB-UHFFFAOYSA-N 313.353 3.224 0 30 DGAC CCCc1c(C(=O)Nc2cc(C)on2)cnn1-c1ccccc1 147304 TZHDPOLKAWZQLF-UHFFFAOYSA-N 310.357 3.374 0 30 DGAC CC1=CS[C@@H]2SC(C3=NN[C@@](O)(C(F)(F)F)C3)=C(C)[C@@H]12 101085512 VJLHVRCCUBNGJU-IEBDPFPHSA-N 322.377 3.200 0 30 DGAC O=C1c2ccccc2[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]12 1565504650 BRIRMEVEYVPWFL-IRXDYDNUSA-N 307.349 3.235 0 30 DGAC C[C@@H]1Nc2cc(C(=O)O)ccc2N(C(=O)OC(C)(C)C)[C@H]1C 12357165 XHGHOGSAJRLVJA-UWVGGRQHSA-N 306.362 3.329 0 30 DGAC COC(=O)CC[P@]1(=O)Oc2ccccc2-c2ccccc21 143989735 DYZCIFRVAXREBL-NRFANRHFSA-N 302.266 3.213 0 30 DGAC Cc1nn(-c2ccc(F)cc2F)c(OCC(F)(F)F)c1C=O 536555944 DUEVQRGNSGUTHU-UHFFFAOYSA-N 320.217 3.213 0 30 DGAC FC(F)(F)c1cc2c(I)c[nH]c2cn1 669371580 IAMHORTUKDTUBJ-UHFFFAOYSA-N 312.032 3.186 0 30 DGAC C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](Cc2ccccc2)C1=O 2265381431 SKSGVDHJXHJZMM-ZFWWWQNUSA-N 303.402 3.301 0 30 DGAC CCN(CC)CCCNC(=S)c1ccc(OC(C)C)cc1 3632620 IICKGNMWOVKOMA-UHFFFAOYSA-N 308.491 3.471 0 30 DGAC O=C(O)c1ccc2c(c1)C(=O)c1c(Cl)ccc(Cl)c1C2=O 5344569 JYKRMBCKXZSUKV-UHFFFAOYSA-N 321.115 3.467 0 30 DGAC CN(C)C(CC=NOCc1cccc(Cl)c1)=C(C#N)C#N 254617430 PVKMTRMFEGNZKM-UHFFFAOYSA-N 302.765 3.095 0 30 DGAC O=C(Nc1ccc(C(F)(F)F)cc1)O[C@@H]1CN2CCC1CC2 129815 GTZHUHCBWQDDDM-CYBMUJFWSA-N 314.307 3.348 0 30 DGAC CCc1ccnc(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1 151894 MNZPUHJHUUYPAS-UHFFFAOYSA-N 310.806 3.407 0 30 DGAC CN1[C@H]2CC[C@H]1CC(NC(=O)c1cccc(C(F)(F)F)c1)C2 100248113 GLXPMUFQXRHRCJ-KBPBESRZSA-N 312.335 3.060 0 30 DGAC Cc1c(C2=NN[C@](O)(C(F)(F)F)C2)sc2ccccc12 114827 GNNHTLAQHQQVGJ-GFCCVEGCSA-N 300.305 3.158 0 30 DGAC COc1ccc([C@@H]2C3=C(COC3=O)Cc3ccccc32)cc1OC 206331775 LBDRAHNRYIHOGH-SFHVURJKSA-N 322.360 3.245 0 30 DGAC COCc1cc(OC(=O)N(C)C)nc(-c2ccc(Cl)cc2)n1 89806 CKKSIUZXKASFNZ-UHFFFAOYSA-N 321.764 3.004 0 30 DGAC CC(C)(C)OC(=O)N(CC(=O)O)C12CC3CC(CC(C3)C1)C2 66354582 NGKAZYXORXHKJJ-UHFFFAOYSA-N 309.406 3.277 0 30 DGAC COC(=O)c1ccc(Cl)c(Oc2ccncc2C(=O)O)c1 2265356024 LMOHZCGBGIPGNK-UHFFFAOYSA-N 307.689 3.012 0 30 DGAC O=C(NCCSCCO)c1sc2ccccc2c1Cl 2161138 MMRRSCDBTWEQRY-UHFFFAOYSA-N 315.847 3.010 0 30 DGAC COc1ccc2c(c1)[C@H](C(=O)O)CCN2C(=O)OC(C)(C)C 84816961 KLHZJJFXWSNWFI-LLVKDONJSA-N 307.346 3.009 0 30 DGAC CCOC(=O)C=C1CCC(NC(=O)OCc2ccccc2)CC1 888084718 GRIMNZJXMDSBKS-UHFFFAOYSA-N 317.385 3.345 0 30 DGAC Cc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1 116835 HGWOXWBDNJJLJM-UHFFFAOYSA-N 323.194 3.443 0 30 DGAC O=C(Nc1cccc(C(F)(F)F)c1)O[C@H]1CN2CCC1CC2 129790 ICRZZDIEZKUSAH-ZDUSSCGKSA-N 314.307 3.348 0 30 DGAC O[C@H](c1ccccc1)c1ccccc1I 40244020 SAYJSWAWMMCGMD-CYBMUJFWSA-N 310.134 3.373 0 30 DGAC NC(=O)C1=CN(Cc2ccc(Cl)cc2)CC[C@@H]1C(F)(F)F 127032 FOFMLTXUTJJHJN-LBPRGKRZSA-N 318.726 3.093 0 30 DGAC N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F 205710645 QVTGGWQXRNTNCT-NSHDSACASA-N 304.218 3.307 0 30 DGAC CCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1 4390450 KPCHVTRIDHYLKA-UHFFFAOYSA-N 304.459 3.174 0 30 DGAC COc1ccc(CN(CCCC(=O)O)C(=O)OC(C)(C)C)cc1 40443149 BBLKVDWFAOCNAD-UHFFFAOYSA-N 323.389 3.297 0 30 DGAC CN(C)CCOC[C@@H](O)c1ccc(Oc2ccc(F)cc2)cc1 33898795 LUXMZPNKUVPYBO-GOSISDBHSA-N 319.376 3.230 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3ccccc3)C[C@H]2C1 306191865 GUEPQZPIDAMNPX-IRXDYDNUSA-N 316.445 3.375 0 30 DGAC COc1c(NC(=O)N2C[C@@H](C)O[C@H](C)C2)csc1Cl 165914 HCPLHESETKEKEM-HTQZYQBOSA-N 304.799 3.051 0 30 DGAC O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1 170454 VKZPWZXMHGZWDZ-UHFFFAOYSA-N 324.833 3.167 0 30 DGAC CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)nc1 145529077 JHMPRBHRNWAIBF-VHSXEESVSA-N 313.195 3.225 0 30 DGAC Cc1nn(-c2ccccc2)nc1-c1nnc(-c2ccccc2)o1 91996 NXOCSCFGRXFRMH-UHFFFAOYSA-N 303.325 3.293 0 30 DGAC O=C(CSc1cccs1)NCCSCc1ccco1 4364866 QRQQXYWKPWBXLI-UHFFFAOYSA-N 313.469 3.483 0 30 DGAC COC(=O)[C@@H]1CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1 96328355 FDMYPPNOVWWYBH-GFCCVEGCSA-N 324.332 3.227 0 30 DGAC C[C@@H]1CNCC[C@@]1(C(=O)OCc1ccccc1)c1ccccc1 33607453 JHAQCDVSKFELGB-UZLBHIALSA-N 309.409 3.297 0 30 DGAC CC(C)(C)OC(=O)Nc1cccnc1I 687730471 IUHYMLYZZADNPC-UHFFFAOYSA-N 320.130 3.033 0 30 DGAC COc1cc2c(cc1OC)C(=O)N(Cc1ccc(C)cc1)CC2 82469 MQZZMIUEYQKOPF-UHFFFAOYSA-N 311.381 3.211 0 30 DGAC COc1ccc(CN2C(=O)[C@H](C)S[C@H]2c2cccnc2)cc1 101535 PTYKLCMHNIEMDM-SJCJKPOMSA-N 314.410 3.253 0 30 DGAC Cc1cc(Br)c(OC[C@H]2CO2)c(Br)c1 1849769 XWEPFVUYXGEZOY-SSDOTTSWSA-N 321.996 3.298 0 30 DGAC CCOC(=O)Cc1nc2ccc(Br)cc2s1 84194126 NRVKXPLEMJKYKS-UHFFFAOYSA-N 300.177 3.164 0 30 DGAC O[C@H](CSc1nc(-c2ccccc2)ns1)C(F)(F)F 1025984 ZCQCVBZXZYXFTR-MRVPVSSYSA-N 306.334 3.220 0 30 DGAC COc1cc2c(cc1OC)-c1c(cc(O)c(OC)c1OC)CC2 14650796 QDIDPQAOQDLMCP-UHFFFAOYSA-N 316.353 3.192 0 30 DGAC biogenic C[C@H]1CCC[C@@H](O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1 5258651 FPQFYIAXQDXNOR-NPHVUNIESA-N 320.385 3.371 0 30 DGAC CC(=O)Nc1ccc(OC(=O)c2cccc(C(F)(F)F)n2)cc1 126996 PQTAMVOECGHYBL-UHFFFAOYSA-N 324.258 3.278 0 30 DGAC CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)O 106534335 PECAWSDTQIFOPF-CYBMUJFWSA-N 303.468 3.450 0 30 DGAC CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccccc1 76889 MWFXTHSDPFAFRN-XNTDXEJSSA-N 309.394 3.184 0 30 DGAC CC(=O)c1ccc2c(N)c(C(=O)Nc3ccccc3)sc2n1 124256 FBXCTFWSYKBNRU-UHFFFAOYSA-N 311.366 3.333 0 30 DGAC CC[C@]1(CCC(C)C)C(=O)NC(=O)N(Cc2ccccc2)C1=O 1855455 JNFAJTHZJGSFSA-SFHVURJKSA-N 316.401 3.098 0 30 DGAC Nc1c(NCc2ccccc2)nc(Cl)nc1C(F)(F)F 1690989 MWUXVCKZEGVVIY-UHFFFAOYSA-N 302.687 3.343 0 30 DGAC CC(C)(C)OC(=O)N1CC(c2csc(Br)n2)C1 2265385275 ZVAJDPUQFXDXOA-UHFFFAOYSA-N 319.224 3.240 0 30 DGAC CC(C)CN1CCN(c2ccc(N)cc2C(F)(F)F)CC1 55085583 WVWPBRGDXGWGAI-UHFFFAOYSA-N 301.356 3.066 0 30 DGAC CCCCCCCCCCCC[C@H](O)C[S@@](=O)CC(=O)O 111897042 QEPDPIFEHYSLMP-BTYIYWSLSA-N 320.495 3.492 0 30 DGAC C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 3876103 SHJZUHWENQCCJH-YQAXKJAASA-N 320.404 3.150 0 30 DGAC N[C@H](C(=O)c1ccccc1C(=O)N1CCCCC1)c1ccccc1 39134952 WXRXQWBCBOBVHL-SFHVURJKSA-N 322.408 3.195 0 30 DGAC CCOc1ccccc1NC(=O)Nc1cccc(C(=O)O)c1 147800 SXNBWGDCLHZCCQ-UHFFFAOYSA-N 300.314 3.428 0 30 DGAC CC(C)(C)OC(=O)N1CCC(CNCc2ccccc2N)CC1 227606736 MBCJRPPZONZMML-UHFFFAOYSA-N 319.449 3.006 0 30 DGAC O=S(=O)(O)c1nc(-c2ccccc2)oc1-c1ccccc1 28631807 LRAKTNVYPCUNQF-UHFFFAOYSA-N 301.323 3.255 0 30 DGAC COc1c(NC(=O)N2C[C@H](C)O[C@@H](C)C2)csc1Cl 165916 HCPLHESETKEKEM-YUMQZZPRSA-N 304.799 3.051 0 30 DGAC C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 2122097 WSCUHXPGYUMQEX-OMEKBDSISA-N 302.414 3.058 0 30 DGAC COC(=O)CCCC[C@H](CCSC(C)=O)SC(C)=O 36407937 GMSLCVRGZQKWHE-GFCCVEGCSA-N 306.449 3.038 0 30 DGAC CC(C)c1ccccc1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O 44299396 LVJTVUXIZIIMLL-CQSZACIVSA-N 307.390 3.330 0 30 DGAC Cc1ccc(NN=C(C=O)C(=O)c2ccc(Cl)cc2)cc1 254711448 OYDUQZJWGLUISR-UHFFFAOYSA-N 300.745 3.498 0 30 DGAC CC(=O)Nc1cccc(OCCCNC(=O)C2CCCCC2)c1 4321584 NNRWOHHMEDQEPY-UHFFFAOYSA-N 318.417 3.110 0 30 DGAC CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 4344329 SJOCKYYJKSNVRA-UKRRQHHQSA-N 320.433 3.242 0 30 DGAC CCCOC(=O)c1ccc(OC(=O)c2ccc(C)c(N)c2)cc1 33605554 FCHWUWAOAMZMMT-UHFFFAOYSA-N 313.353 3.363 0 30 DGAC C[C@]12CC[C@@H]3[C@@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 77953132 LFWLQMQUJQUZBD-SQXVBZLISA-N 302.414 3.058 0 30 DGAC CCOC(=O)c1cnn(-c2ccccc2)c1C(OCC)OCC 328579709 XKJBBCVHRFRNBJ-UHFFFAOYSA-N 318.373 3.121 0 30 DGAC CC(=O)Nc1cc(C)ccc1OC(C)(C)C(=O)OC(C)(C)C 132367 ATXKKQJLIYGNBC-UHFFFAOYSA-N 307.390 3.453 0 30 DGAC COC(=O)CCCNc1cc(Cl)c(Cl)cc1NC(C)=O 5160570 ISHOUVWLWQRCDZ-UHFFFAOYSA-N 319.188 3.317 0 30 DGAC c1ccc(CN2CCOC[C@@H]2C[C@@H]2CNc3ccccc32)cc1 675050854 UXGILJOHZZUHQD-MSOLQXFVSA-N 308.425 3.487 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O 6067505 SSBCZTXGVMMZOT-HKQXQEGQSA-N 302.414 3.058 0 30 DGAC biogenic O=C(O)[C@@H]1c2ccsc2CCN1C(=O)OCc1ccccc1 70113559 ICMALNSCBVXOHG-AWEZNQCLSA-N 317.366 3.069 0 30 DGAC CC(C)(C)OC(=O)NCc1c(N)cccc1Br 950757374 XWYDKTVXCRLWLK-UHFFFAOYSA-N 301.184 3.056 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](c2ccccc2)C1 35571178 KHCTXOGRWQLHBK-ZIAGYGMSSA-N 305.374 3.112 0 30 DGAC COc1cc2c(c(OC)c1OC)-c1cc3c(cc1CC2)OCO3 196794382 HTYOENZXNZJBHQ-UHFFFAOYSA-N 314.337 3.207 0 30 DGAC CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccc(Cl)cc1 71668870 ZDDFJXPOPQRIOR-CQSZACIVSA-N 310.825 3.091 0 30 DGAC C[C@H]1CNCC[C@@]1(C(=O)OCc1ccccc1)c1ccccc1 33607455 JHAQCDVSKFELGB-JXFKEZNVSA-N 309.409 3.297 0 30 DGAC CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)O)(C2)[C@@H]13 100276896 QTHYWTOIDWEUIY-LIUKBUMOSA-N 322.408 3.087 0 30 DGAC in-vitro COC(=O)c1cc(I)cc(C(C)(C)C)c1 44699960 AKVWEKRGYNHWSW-UHFFFAOYSA-N 318.154 3.375 0 30 DGAC Cc1ccccc1C1(CNCc2cscn2)CCOCC1 123779867 DXMHJZMELYBMJJ-UHFFFAOYSA-N 302.443 3.290 0 30 DGAC Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12 132258 JXQJWJVSXBROGH-UHFFFAOYSA-N 303.321 3.349 0 30 DGAC CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1ccc(F)cc21 95938040 PGYOHCXTJCMRBC-UHFFFAOYSA-N 316.376 3.480 0 30 DGAC C[C@@H]1C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1 113976693 USPAXEIEXNCGOJ-CJNGLKHVSA-N 311.337 3.269 0 30 DGAC CC(C)(C)OC(=O)n1c(=O)[nH]c2c(Cl)cc(Cl)cc21 136631149 QRIQAOYDROZLJW-UHFFFAOYSA-N 303.145 3.420 0 30 DGAC C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](Cc2ccccc2)C1=O 2265381429 SKSGVDHJXHJZMM-HIFRSBDPSA-N 303.402 3.301 0 30 DGAC COc1ccc(CCNC(=S)c2ccccc2)cc1OC 97463 XEFSFWHLWSTLNU-UHFFFAOYSA-N 301.411 3.212 0 30 DGAC COC(=O)c1cc2ccc(Cl)cc2c(Br)n1 309213906 IWONUNNMPFOUFP-UHFFFAOYSA-N 300.539 3.437 0 30 DGAC CC(C)(C)OC(=O)N1CCC(NCc2ccc(F)cc2)CC1 34542537 GJZYYVTWCAFVOC-UHFFFAOYSA-N 308.397 3.315 0 30 DGAC C[C@]12CC[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 142344297 KNXDOCXJEBSUCI-XVGHKODSSA-N 304.430 3.282 0 30 DGAC CC(C)(Br)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265340030 IOKOGKRBNVSSDI-UAMPICCDSA-N 300.240 3.245 0 30 DGAC O=C1N[C@@H](c2cc(Br)cs2)Nc2ccccc21 90858 IJCBGNYQNBUBFR-NSHDSACASA-N 309.188 3.365 0 30 DGAC O=C(O)CC1(CC(=O)NCc2ccc(F)cc2)CCCCC1 105658 TWXLZZSRQQXYEM-UHFFFAOYSA-N 307.365 3.257 0 30 DGAC CNC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1 16697257 AAEVPDXWHPPQKW-UHFFFAOYSA-N 318.417 3.161 0 30 DGAC O=C1CC2(CCCC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 66224 CIUHBDJECXOEMA-UHFFFAOYSA-N 313.275 3.409 0 30 DGAC Cc1c(C)c(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1C 139530 ZPLUIVARSVCDNQ-UHFFFAOYSA-N 304.415 3.425 0 30 DGAC CCCC[C@]1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O 3958421 MNXZKAKZUUSXEQ-IBGZPJMESA-N 309.365 3.469 0 30 DGAC CCCS(=O)(=O)Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1 120526 VULHEWRTHFLDCI-UHFFFAOYSA-N 322.430 3.359 0 30 DGAC COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1 61963380 OJUQWLAXOIFADL-UHFFFAOYSA-N 321.424 3.499 0 30 DGAC FC(F)(F)c1ccc(Cl)c(NC(=S)N2CCOCC2)c1 72479 QKELMBWAFRJLMF-UHFFFAOYSA-N 324.755 3.388 0 30 DGAC CCOC(=O)c1cc2c(C)ccc(C)c2nc1C(=O)OCC 32099494 QLQJKXBWVDQNIG-UHFFFAOYSA-N 301.342 3.205 0 30 DGAC C[C@@H](C(=O)O)c1ccc(O)c(NC(=O)c2ccc(Cl)cc2)c1 33507029 CVXCGRGLUOUZIE-SECBINFHSA-N 319.744 3.486 0 30 DGAC CC(C)(C)OC(=O)N[C@H]1COc2cc(Br)ccc21 85210680 DFJAUBAWNZPINB-JTQLQIEISA-N 314.179 3.407 0 30 DGAC O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCO1 5784654 SBXXZSKNQDULKP-SNVBAGLBSA-N 305.157 3.094 0 30 DGAC CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5369729 CXDIPZOEHIFPBF-HOCLYGCPSA-N 317.429 3.382 0 30 DGAC CC[C@H](C)[C@@H]1C[C@H]([C@@H](C)CC)C=C1[C@H](O)CC(=O)CC(=O)O 257485927 MQETZQLZTJUQHR-VERFIZQUSA-N 310.434 3.436 0 30 DGAC endogenous,in-man CCOC(=O)C1=C(O)[C@H]2CCCC[C@@H]2C(Br)=C1 2265378683 UWDCVSOFNKPXDI-IUCAKERBSA-N 301.180 3.460 0 30 DGAC CN1C(=O)SC(=CNc2ccc(Br)cc2)C1=O 2265279385 NADZSSOKFQALQP-UHFFFAOYSA-N 313.176 3.028 0 30 DGAC CC(C)(C)C(=O)Nc1ncccc1C(=O)c1ccc(F)cc1 238856854 XKCLQEMZRJSPEN-UHFFFAOYSA-N 300.333 3.436 0 30 DGAC O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)n[nH]1 155674 VOGAXCJOOQXEOM-UHFFFAOYSA-N 307.309 3.027 0 30 DGAC CN(C)c1cccc2c1c(NC(=O)Nc1ccccc1)nn2C 152562 IXLBQQFFCVNEKR-UHFFFAOYSA-N 309.373 3.283 0 30 DGAC C[C@]12[C@H]3CN[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12)O3 6067823 XWTQFFNBWQHSFL-CBAUOSKTSA-N 303.446 3.133 0 30 DGAC CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O 103508093 PECAWSDTQIFOPF-ZDUSSCGKSA-N 303.468 3.450 0 30 DGAC CCOC(=O)CCS[C@@H](C(=O)OCC)c1ccc(F)cc1 201145730 YIMSVKXHLVVJSX-CQSZACIVSA-N 314.378 3.116 0 30 DGAC Nc1nccc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 172561 SOMQTLJOKUKVOF-UHFFFAOYSA-N 305.341 3.370 0 30 DGAC N#CCc1ccc(NC(=O)C[C@H](CC(=O)O)c2ccccc2)cc1 152833 NWDWVXVQMYTWFR-MRXNPFEDSA-N 322.364 3.340 0 30 DGAC NCc1ccc(CNC(=O)c2csc3ccccc23)c(F)c1 404579433 OTEWHVNKBYUPBJ-UHFFFAOYSA-N 314.385 3.429 0 30 DGAC O=C(c1cc(Cl)ccc1O)N(CCCO)c1ccccc1 3643786 ADGJNSAOJYGYDD-UHFFFAOYSA-N 305.761 3.075 0 30 DGAC CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)O)no2)c1 42921272 WZZBZIHTTQNVAO-UHFFFAOYSA-N 304.302 3.387 0 30 DGAC Cn1ccnc1Sc1cnc(S)nc1-c1ccccc1 123352 GMOLBKNASZHQEM-UHFFFAOYSA-N 300.412 3.317 0 30 DGAC CCCCc1c(O)n(-c2ccccc2)n(-c2ccc(O)cc2)c1=O 5554746 WNZMBSXOXDPLRO-UHFFFAOYSA-N 324.380 3.382 0 30 DGAC biogenic O=C(NC1CCCCC1)[C@@H]1Cc2c(sc3ccccc23)CN1 36187797 PXRKGMDZAKKKKW-HNNXBMFYSA-N 314.454 3.365 0 30 DGAC N=c1[nH]cc(C(F)(F)F)c(Br)c1C(F)(F)F 2265384426 AFEJZZZAOKJILW-UHFFFAOYSA-N 309.007 3.294 0 30 DGAC OCCN(COc1nsc2ccccc12)C1CCCCC1 38647007 ANWMSCHRMRJYNM-UHFFFAOYSA-N 306.431 3.260 0 30 DGAC CC[C@H](Sc1ccccc1)C(=O)N1CCC(N)(CC)CC1 1119375790 UTCBUAPNQAFORV-HNNXBMFYSA-N 306.475 3.287 0 30 DGAC Cc1ccc(NC(=O)c2c(C)noc2-c2snnc2C)cc1 122436 LLFDZSSKSFJLIV-UHFFFAOYSA-N 314.370 3.371 0 30 DGAC CC(C)(C)OC(=O)NC[C@@H](c1ccccc1)C1CCNCC1 1536221914 UOYGZLTXSRLIBV-INIZCTEOSA-N 304.434 3.295 0 30 DGAC CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Cl 90470953 HVKRJNYDONQJBP-UHFFFAOYSA-N 304.655 3.479 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 306191866 GUEPQZPIDAMNPX-SJORKVTESA-N 316.445 3.375 0 30 DGAC Cc1n[nH]c(C)c1CNC(=O)c1cc2cc(Cl)ccc2[nH]1 644149393 JSDBERSRKOROPA-UHFFFAOYSA-N 302.765 3.091 0 30 DGAC Cc1cccc(-n2nnnc2-c2cnccc2C(F)(F)F)c1C 77822 BNFORNHBGUGGLU-UHFFFAOYSA-N 319.290 3.360 0 30 DGAC CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1 1848520 QAHDKLRCWZENIP-UHFFFAOYSA-N 305.399 3.268 0 30 DGAC O=c1onc(-c2cccc(Cl)c2Cl)n1-c1cccnc1 78199 YFTBVNNUALUKSB-UHFFFAOYSA-N 308.124 3.194 0 30 DGAC ON=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl 254415167 REXRWQJYWXQKLG-UHFFFAOYSA-N 301.655 3.375 0 30 DGAC CCCCCCc1ccc(B(O)OC(C)(C)C(C)(C)O)s1 204531781 VYODUOOIZYBFBK-UHFFFAOYSA-N 312.284 3.125 0 30 DGAC O=C(Nc1ccc([N+](=O)[O-])cn1)c1cccc(C(F)(F)F)c1 238790802 UZNPEGCYJYYFJX-UHFFFAOYSA-N 311.219 3.261 0 30 DGAC O=S(=O)(c1ccccc1)c1ccc(OC(F)(F)F)cc1 33609591 LQTPOHOWUNBYEE-UHFFFAOYSA-N 302.273 3.418 0 30 DGAC O=C(NC(=O)c1ccccc1)Nc1ccc(-c2cnco2)cc1 143380 LFESDGDYBREDGS-UHFFFAOYSA-N 307.309 3.304 0 30 DGAC Cc1ccc2nc(NC(=O)c3ccccc3Cl)[nH]c(=O)c2c1 94224 FGZJCDNLSCGDHP-UHFFFAOYSA-N 313.744 3.137 0 30 DGAC COc1ccc(CN2C(=O)[C@H](C)S[C@@H]2c2cccnc2)cc1 101521 PTYKLCMHNIEMDM-YVEFUNNKSA-N 314.410 3.253 0 30 DGAC C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@H]1CC[C@@H]2C(=O)O 205531005 MJXIPHMGYJXKLJ-KGGFRTGGSA-N 319.445 3.208 0 30 DGAC O=C(O)c1ccccc1C(=O)O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 605699575 DILXHIQZGJKWQB-BQJFBPGXSA-N 300.354 3.366 0 30 DGAC C[C@H]1Nc2cc(C(=O)O)ccc2N(C(=O)OC(C)(C)C)[C@@H]1C 12357164 XHGHOGSAJRLVJA-NXEZZACHSA-N 306.362 3.329 0 30 DGAC CC(=O)Nc1cc2cc(Cl)cc(Br)c2oc1=O 42779578 KDYQLMFJDBEXDC-UHFFFAOYSA-N 316.538 3.167 0 30 DGAC Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(Cl)c1 235793489 PABBXIJXTAUCPC-LBPRGKRZSA-N 313.781 3.169 0 30 DGAC COCc1nc(=S)[nH]c(O)c1Cc1c(F)cccc1Cl 17780585 QOVYFPYADDWIKC-UHFFFAOYSA-N 314.769 3.374 0 30 DGAC CCOC(COc1cccc(F)c1Br)OCC 101225242 SHRCTFCYSACFBD-UHFFFAOYSA-N 307.159 3.366 0 30 DGAC O=C(Oc1cc(=O)n2c3c(cccc13)CCC2)c1ccccc1 88618 PKCFWPPMWXRPOQ-UHFFFAOYSA-N 305.333 3.167 0 30 DGAC CN(C)C(=O)Nc1cccc(OC(=O)NCc2ccccc2)c1 33867859 QCIAAZVLAHKARA-UHFFFAOYSA-N 313.357 3.069 0 30 DGAC O=C(c1cc(Br)cc2c1OCC2)N1CCCCC1 169140 IPEANCKNUOZBIY-UHFFFAOYSA-N 310.191 3.010 0 30 DGAC CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(F)ccc21 95938037 LCBILDCOUYKCBK-UHFFFAOYSA-N 316.376 3.480 0 30 DGAC COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C 144675868 PZMSMPJWIZIDPM-KBPBESRZSA-N 305.374 3.300 0 30 DGAC C[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 34164801 LFWLQMQUJQUZBD-HQRJMKCBSA-N 302.414 3.058 0 30 DGAC CCOc1ccc(N(CCN(C)C)C(=O)c2ccccc2)cc1 2020285 JQQOIAABJSYWHD-UHFFFAOYSA-N 312.413 3.294 0 30 DGAC O[C@@]1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21 3614844 HIXQQSRYYLKPER-INIZCTEOSA-N 319.191 3.263 0 30 DGAC Cc1ccc(CSc2n[nH]c(=O)n2[C@H]2C[C@H]3C=C[C@H]2C3)cc1 100372737 CGRQZILUWHNVJK-KKUMJFAQSA-N 313.426 3.309 0 30 DGAC CC1=CS[C@@H]2SC(C3=NN[C@@](O)(C(F)(F)F)C3)=C(C)[C@H]12 114970 VJLHVRCCUBNGJU-GDPRMGEGSA-N 322.377 3.200 0 30 DGAC Cc1cc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc(Cl)n1 96034669 YDHZOIMMIVQYSM-JTQLQIEISA-N 314.769 3.084 0 30 DGAC FNc1nc(F)c(Br)c(F)c1Br 95942413 UOJSXYJYYVUCQV-UHFFFAOYSA-N 305.879 3.181 0 30 DGAC O=C1CCC(=O)N1CNc1cc(Cl)c(Cl)cc1Cl 138641 WLOHKKCUZGOBTJ-UHFFFAOYSA-N 307.564 3.165 0 30 DGAC O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCC(O)CC1 86280 RPICKAKAPQESKE-UHFFFAOYSA-N 313.353 3.434 0 30 DGAC O=C(COC(=O)c1ccccc1Br)c1ccccc1 61579101 DEHFSCDKIVXMJK-UHFFFAOYSA-N 319.154 3.489 0 30 DGAC O=C(COc1ccccc1)Nc1ccc2c(c1)OC[C@H]1CCCN21 131162 YWDVLGJLOAVMDY-OAHLLOKOSA-N 324.380 3.065 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1 2391720 KHCTXOGRWQLHBK-UONOGXRCSA-N 305.374 3.112 0 30 DGAC O=S(=O)(Cc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@H]1O 74658 YQRXKLYEOGZSBY-OLZOCXBDSA-N 323.241 3.212 0 30 DGAC C[C@H]([C@@H](O)c1ccc(O)cc1)N1CC[C@@H](Cc2ccccc2)C1 2265351810 UEWDIRDLUAVCDP-OXFYSEKESA-N 311.425 3.379 0 30 DGAC COC=C(Oc1ccc(Cl)cc1Br)C(=O)OC 2265272094 XUQFNUMGRLKIAQ-UHFFFAOYSA-N 321.554 3.142 0 30 DGAC CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1CC 31597313 USGTYZQEEZQSHH-LBPRGKRZSA-N 309.406 3.069 0 30 DGAC NC1(CNC(=O)c2cc(-c3ccccc3)no2)CCCCCC1 237771248 CUDABSIUGBSXOX-UHFFFAOYSA-N 313.401 3.123 0 30 DGAC O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(F)cc1 2265279788 VHLNWJDRBTVKSI-UHFFFAOYSA-N 300.358 3.352 0 30 DGAC CCOC(=O)c1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1 127799 WOHKQVBFTAOFBS-UHFFFAOYSA-N 312.291 3.435 0 30 DGAC Oc1c(Br)cc(Br)cc1-c1ccn[nH]1 988400 CYCLPEFHGPHWPS-UHFFFAOYSA-N 317.968 3.307 0 30 DGAC O=C(O)[C@H]1c2ccsc2CCN1C(=O)OCc1ccccc1 70113558 ICMALNSCBVXOHG-CQSZACIVSA-N 317.366 3.069 0 30 DGAC CCCCCC(=O)N1CCN(CC=Cc2ccccc2)CC1 2265239525 WQPVHDHJQNNMBW-UHFFFAOYSA-N 300.446 3.424 0 30 DGAC O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CSC2 169170 BOKCIUSGDXKWMH-UHFFFAOYSA-N 310.831 3.462 0 30 DGAC Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1 111903 IGPWUIOQJXROCG-UHFFFAOYSA-N 308.403 3.390 0 30 DGAC CCOC(=O)CCS[C@H](C(=O)OCC)c1cccc(C)c1 201152647 LQEDSVMSQVLRJP-HNNXBMFYSA-N 310.415 3.286 0 30 DGAC CC(C)(C)OC(=O)[C@@H]1[C@@H]2C=CC[C@H]2CN1C(=O)OC(C)(C)C 263584083 JMYRVXNMBXDBHQ-XQQFMLRXSA-N 309.406 3.140 0 30 DGAC CN(C)CC[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21 2009444 QFLFLHUZNOSDIR-HXUWFJFHSA-N 308.425 3.443 0 30 DGAC CCCCCOc1ccccc1C(=O)NCCN1CCCC1 3635963 GAQZLOQZHCLOQJ-UHFFFAOYSA-N 304.434 3.081 0 30 DGAC COC(=O)N(C=C1CCOCC1)C(=O)OCc1ccccc1 607717018 WGSBSBJETMYHFD-UHFFFAOYSA-N 305.330 3.086 0 30 DGAC CCCCNS(=O)(=O)c1cccc2c(CC)ccc(O)c12 33607587 JXYVAHQNXHGAHN-UHFFFAOYSA-N 307.415 3.186 0 30 DGAC CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1 13658378 WXPPGDOWCHYFSR-UHFFFAOYSA-N 324.793 3.049 0 30 DGAC NC1(CNC(=O)c2ccc3c(c2)CCCC3)CCCCCC1 514807159 NIJQNVBRJJXFEI-UHFFFAOYSA-N 300.446 3.347 0 30 DGAC COC(=O)c1cc(C(F)(F)F)c(Br)cc1F 575712326 IPXJBKDDRUDXKX-UHFFFAOYSA-N 301.033 3.394 0 30 DGAC COc1ccc(NC[C@H](O)CSc2ccc(OC)cc2)cc1 108921 WOZMFPSJTHTPBW-AWEZNQCLSA-N 319.426 3.269 0 30 DGAC O[C@H](CSc1ccccc1Br)C(F)(F)F 39325911 BGJIUSWTGXFIOJ-MRVPVSSYSA-N 301.127 3.464 0 30 DGAC Cc1ccc(NN=C(C=NN)C(=O)c2ccc(Cl)cc2)cc1 254761527 CIJTZPZEOVMALW-UHFFFAOYSA-N 314.776 3.244 0 30 DGAC Nc1ccc(C(=O)c2ccc(I)cc2)cc1 70651692 IIOSETFVJQUSRX-UHFFFAOYSA-N 323.133 3.104 0 30 DGAC CCOC(=O)C1=C(O)[C@@H]2CCCC[C@@H]2C(Br)=C1 2265378682 UWDCVSOFNKPXDI-DTWKUNHWSA-N 301.180 3.460 0 30 DGAC FC(F)(F)C1(c2cccc(I)c2)N=N1 6092423 GWDYFACLJZJKIB-UHFFFAOYSA-N 312.032 3.472 0 30 DGAC COc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1 13657756 GLUVBOSADSLOOQ-UHFFFAOYSA-N 310.328 3.175 0 30 DGAC N=c1nc(C=Cc2c(-c3ccccc3)nc3sccn23)cc[nH]1 2265279292 GOJZHNWOESVAEU-UHFFFAOYSA-N 319.393 3.436 0 30 DGAC CCOC(=O)CCS[C@H](C(=O)OCC)c1ccc(F)cc1 201145696 YIMSVKXHLVVJSX-AWEZNQCLSA-N 314.378 3.116 0 30 DGAC c1ccc(-c2ccc([C@H]3NN=C4C5CCN(CC5)[C@@H]43)cc2)cc1 20421348 CUZHDJQEYPOZRS-UYAOXDASSA-N 303.409 3.448 0 30 DGAC NCCc1c[nH]c2cc(Br)c(Br)cc12 1748716 QCSXERFQDJZYFJ-UHFFFAOYSA-N 318.012 3.194 0 30 DGAC biogenic COc1ccc2cc(C=O)c(Cl)nc2c1Br 32099652 IAVQKWOOKOSXQK-UHFFFAOYSA-N 300.539 3.472 0 30 DGAC COc1ccc2cc(C)n(S(=O)(=O)c3ccccc3)c2c1 137378260 HPJODQJJLWFDBG-UHFFFAOYSA-N 301.367 3.195 0 30 DGAC Cc1ccc(C(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1 162878 NMKCMLGGRZZIQX-UHFFFAOYSA-N 319.408 3.439 0 30 DGAC Cc1nc(-c2nnc(SCC(=O)c3ccccc3)o2)cs1 121032 ZQEJCWFGFCSMIC-UHFFFAOYSA-N 317.395 3.477 0 30 DGAC O[C@@H](CSc1cccc(Br)c1)C(F)(F)F 39325907 AQHNSGZNPYWVNX-QMMMGPOBSA-N 301.127 3.464 0 30 DGAC COc1cc(NC(=O)c2cc(C)oc2C)cc(OC)c1OC 110389 YUHRGJXDUWJTEM-UHFFFAOYSA-N 305.330 3.175 0 30 DGAC Cc1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)n1 120641 SVZXSWLDZFBANZ-UHFFFAOYSA-N 308.263 3.464 0 30 DGAC C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CCC2=O 2122098 WSCUHXPGYUMQEX-CDMOGMFXSA-N 302.414 3.058 0 30 DGAC CSC1=N/C(=C\c2ccccc2O)C(=O)N1Cc1ccco1 4698175 PJYXPSTULZCWNG-LCYFTJDESA-N 314.366 3.088 0 30 DGAC O[C@H]1CC[C@H](NC(=S)Nc2cccc(C(F)(F)F)c2)CC1 753672740 DVTIJWRURHDJDS-UMSPYCQHSA-N 318.364 3.295 0 30 DGAC COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1 114533 PJQYXRUEOJXMRG-UHFFFAOYSA-N 310.309 3.158 0 30 DGAC COc1ccc(O)c2c1CCC21CCc2c(OC)ccc(O)c21 95829976 ZNAUCOHQLKNXSF-UHFFFAOYSA-N 312.365 3.294 0 30 DGAC COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1N 575602114 GUVPDXOZKDIGIV-UHFFFAOYSA-N 302.284 3.242 0 30 DGAC CCOC(=O)Cc1csc(=NC)n1-c1c(C)cc(C)cc1C 390832536 NMACAWILULBBDK-UHFFFAOYSA-N 318.442 3.100 0 30 DGAC O=C1c2ccccc2C(=O)N1/C=C/c1ccc(-c2c[nH]cn2)cc1 306856807 XNYQWBMJRSXLCL-MDZDMXLPSA-N 315.332 3.344 0 30 DGAC CN[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1 33639494 DXQXUBODPOIWLJ-CHWSQXEVSA-N 301.217 3.254 0 30 DGAC O[C@@H](c1ccccc1)c1ccc(I)cc1 40244054 VSTOEUNOIPKREZ-ZDUSSCGKSA-N 310.134 3.373 0 30 DGAC N#Cc1cccnc1C1=CCN(C(=O)OCc2ccccc2)CC1 35075428 CSIGSWYDCNFWOO-UHFFFAOYSA-N 319.364 3.379 0 30 DGAC FC(F)(F)c1n[nH]c(Sc2ncccc2C(F)(F)F)n1 13657206 RFGUPRZCFQCNHS-UHFFFAOYSA-N 314.214 3.389 0 30 DGAC NS(=O)(=O)c1ccccc1Oc1ccc(Cl)cc1Cl 140525 PUNZKJOQZFWYSS-UHFFFAOYSA-N 318.181 3.433 0 30 DGAC CCOc1ccc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc1 2265279721 ZUHALOFZPAQTCO-UHFFFAOYSA-N 311.337 3.466 0 30 DGAC CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 73652569 JMEHZJIRQATBAD-GFCCVEGCSA-N 314.426 3.253 0 30 DGAC NC[C@H](NC(=O)C[C@H]1CCCc2ccccc21)C1CCCC1 423971646 YTLZLZHZVJYOQD-AEFFLSMTSA-N 300.446 3.130 0 30 DGAC COCc1cc(O)nc(SCc2ccc(F)c(Cl)c2)n1 36053292 DWEQLPNWQONDOX-UHFFFAOYSA-N 314.769 3.413 0 30 DGAC FC(F)(F)c1nc2cc(I)ccc2[nH]1 2038422 VWPQFAPZLPFZDE-UHFFFAOYSA-N 312.032 3.186 0 30 DGAC O=C(NCCc1ccc(Cl)cc1)c1cccc2nsnc12 12341000 IZMANEDZRXFOMV-UHFFFAOYSA-N 317.801 3.317 0 30 DGAC CCOC(=O)/C=C/[C@H]1CCCCN1C(=O)OCc1ccccc1 22058759 NVIYRNUTCODANF-LPQFERQCSA-N 317.385 3.297 0 30 DGAC in-vitro Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(=O)O)c1C 45821254 XDCGYGIVCWGIAZ-UHFFFAOYSA-N 308.341 3.036 0 30 DGAC C[C@H]1Cc2c3c(c4c(c2S(=O)(=O)O)[C@]12C[C@@H](C)[C@@]42C)C[C@H]3C 267330371 VXUKUAXDNSBCPJ-AWBFCFGDSA-N 318.438 3.334 0 30 DGAC CCCc1c(O)ccc2c1O[C@@](C)(CCC(=O)OC)CC2=O 133078 CKLSQEOWANTQPY-KRWDZBQOSA-N 306.358 3.022 0 30 DGAC N#CCc1ccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)cc1 152831 NWDWVXVQMYTWFR-INIZCTEOSA-N 322.364 3.340 0 30 DGAC CC(C)(C)OC(=O)N1CC[C@H](NCc2cccc(Cl)c2)C1 83552631 UQCGLUVFGXAHBA-AWEZNQCLSA-N 310.825 3.439 0 30 DGAC CC(C)(C)OC(=O)NCc1n[nH]c(=S)n1Cc1ccccc1 161667 IVIJUHNTCBCBEP-UHFFFAOYSA-N 320.418 3.014 0 30 DGAC O[C@@H](CN1CCC(c2c[nH]c3ccccc23)CC1)C(F)(F)F 4389258 BWYVJHGQEPIAGL-HNNXBMFYSA-N 312.335 3.271 0 30 DGAC C[C@H]1C[C@@H](NCCOC(=O)c2ccc(N)cc2)CC(C)(C)C1 1995978 GBTMQEMARXAIJP-XJKSGUPXSA-N 304.434 3.230 0 30 DGAC O=C1NC(=O)C(=Cc2ccc(Oc3ccc(F)cc3)nc2)S1 2265240980 HKDLPKFTRFIAAL-UHFFFAOYSA-N 316.313 3.337 0 30 DGAC CN1[C@@H]2CC[C@H](OC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[C@H]1CC2 2265340048 UIGHAFKYTZOCKS-HPTIQJPKSA-N 303.446 3.371 0 30 DGAC CC1(C)CCC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O 2151196 CWRNJNUFNVFODP-UHFFFAOYSA-N 301.264 3.265 0 30 DGAC CCOC(=O)c1c(N)nc(SC)n1-c1ccc(C(C)C)cc1 105743 RQTQERGUSOBGRB-UHFFFAOYSA-N 319.430 3.477 0 30 DGAC O=C(O)CCc1ccc(Br)cc1Br 238650361 JHPWVMZLRYKFJY-UHFFFAOYSA-N 307.969 3.229 0 30 DGAC Cc1ccc(N2C(=O)C[C@@H](Sc3cccs3)C2=O)cc1 103855 JNCNKQYZGADALX-GFCCVEGCSA-N 303.408 3.481 0 30 DGAC O=C(CCn1c(=O)oc2ccccc21)Oc1cccc(Cl)c1 121769 BTFCGFROPAENQX-UHFFFAOYSA-N 317.728 3.244 0 30 DGAC O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1 2038727 UUBMOUNXQFMBQF-UHFFFAOYSA-N 304.271 3.495 0 30 DGAC CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cc(Cl)ncc12 381775825 CQHWADQGYMFZQX-UHFFFAOYSA-N 323.824 3.429 0 30 DGAC O=S(=O)(Oc1cccc2[nH]ccc12)c1ccc(F)cc1F 2151265 MOOKLXDXRFXTLL-UHFFFAOYSA-N 309.293 3.214 0 30 DGAC C[C@H]1CNCC[C@]1(C(=O)OCc1ccccc1)c1ccccc1 33607459 JHAQCDVSKFELGB-OXJNMPFZSA-N 309.409 3.297 0 30 DGAC CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 63626718 SHMULBMCYOAGOH-INIZCTEOSA-N 304.434 3.423 0 30 DGAC CC(C)COC(=O)c1ccc(N(C)C)cc1C(=O)OCC(C)C 33608228 FKRSLRWHBAPVMF-UHFFFAOYSA-N 321.417 3.378 0 30 DGAC O=C(Nc1cc(F)c(F)cc1F)C(=S)NCc1ccccc1 172972 KRQVFDWNGMNBPE-UHFFFAOYSA-N 324.327 3.160 0 30 DGAC O=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2C1 154779 HDZIGDDZUGMXSB-UHFFFAOYSA-N 303.365 3.071 0 30 DGAC C[C@H](O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 1857792981 RKLOQYJCHBPUJV-JTQLQIEISA-N 300.745 3.092 0 30 DGAC Cc1c(C)c(C)c(S(=O)(=O)Oc2cccnc2)c(C)c1C 6500240 AXGTWCUMNGKICS-UHFFFAOYSA-N 305.399 3.391 0 30 DGAC Cc1cc2c(c(Sc3ccc(Cl)cc3)n1)C(=O)NC2=O 75834 OCHQRKISRFZNHI-UHFFFAOYSA-N 304.758 3.078 0 30 DGAC CCn1cc(Cl)cc1C(=O)Nc1cccc(F)c1C(=O)O 36856510 YJKHOJIYVXMKCC-UHFFFAOYSA-N 310.712 3.251 0 30 DGAC FC(F)(F)c1ccc(Sc2nc(C(F)(F)F)n[nH]2)nc1 13657202 KBAJBABISRBPCN-UHFFFAOYSA-N 314.214 3.389 0 30 DGAC c1ccc(-c2nc(N3CCNCC3)oc2-c2ccccc2)cc1 5934522 ZZMAMUSXLOFMFS-UHFFFAOYSA-N 305.381 3.418 0 30 DGAC COC(=O)c1ccccc1CSc1ccccc1C(=O)O 4336020 YINLFBYIPNXEEW-UHFFFAOYSA-N 302.351 3.464 0 30 DGAC CC(C)(C)OC(=O)N1CCC[C@]2(Cc3ccccc3NC2=O)C1 40443090 UNDQJEFTFVAITA-SFHVURJKSA-N 316.401 3.199 0 30 DGAC Cc1ccc(/N=N/C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-] 111895419 HZEHEXLYQVLMSV-WUKNDPDISA-N 303.318 3.314 0 30 DGAC C[C@H](Nc1ncnc2sccc12)c1ccc(-n2cncn2)cc1 9536788 RDLDVWSBADMCBH-NSHDSACASA-N 322.397 3.445 0 30 DGAC CC(C)(C)c1nn(-c2cc(O)c(Cl)cc2Cl)c(=O)o1 2521489 YQENSQLEOLRRBD-UHFFFAOYSA-N 303.145 3.135 0 30 DGAC O=C(O)c1cnc(Cc2ncc(C(F)(F)F)cc2Cl)s1 2265356097 VUTWNQKCYVZNEH-UHFFFAOYSA-N 322.695 3.499 0 30 DGAC O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1 149717 WUWLYJMLIMLNCX-UHFFFAOYSA-N 301.289 3.074 0 30 DGAC COC(=O)c1c(C)sc2c(C(F)(F)F)cc(OC)nc12 117215 VJDYREOFXWFMPY-UHFFFAOYSA-N 305.277 3.419 0 30 DGAC O=C(NCc1ccc(-c2csnn2)cc1)c1cccs1 106470 ZWGVKWPZYUUFSB-UHFFFAOYSA-N 301.396 3.197 0 30 DGAC COc1c(C)c(O)c(C=O)c2c1[C@H](O)C[C@H](c1ccccc1)O2 3581765 DAAVAQORZATFQC-ZIAGYGMSSA-N 314.337 3.079 0 30 DGAC biogenic COc1cc(Br)c(NC(C)=O)cc1Br 956440895 QXDIFYMDJKXUGI-UHFFFAOYSA-N 322.984 3.179 0 30 DGAC Cc1ccc(NC(=O)CS[C@H](C)CC(=O)O)c(Cl)c1 90096934 HKAOEFRVHFUQRU-SECBINFHSA-N 301.795 3.183 0 30 DGAC Fc1ccc(C=Cc2ccnc3nc(-n4cccc4)nn23)cc1 2265279132 LCSQPLHFZYFXBX-UHFFFAOYSA-N 305.316 3.225 0 30 DGAC CCN(CC)CCOC(=O)[C@@H](c1ccccc1)N1CCCCC1 1842750 JGTJANXYSNVLMQ-GOSISDBHSA-N 318.461 3.099 0 30 DGAC in-man O=C(NC1CCN(C(=O)C2CCCCC2)CC1)C1CCCCC1 162834 QHMYVANOQSXVDR-UHFFFAOYSA-N 320.477 3.254 0 30 DGAC CSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl 4306723 YLPXEPUKLLZFQG-UHFFFAOYSA-N 318.229 3.221 0 30 DGAC O=c1c(Nc2ccccc2Br)ccc2n1CCC2 34500365 JVDGRJFYWGGTDU-UHFFFAOYSA-N 305.175 3.301 0 30 DGAC COC(=O)CCCC[C@@H](CCSC(C)=O)SC(C)=O 205611980 GMSLCVRGZQKWHE-LBPRGKRZSA-N 306.449 3.038 0 30 DGAC FC(F)(F)c1cccc(Nc2ncnc(-n3cccc3)n2)c1 89653 FBSAXXYSWAESDK-UHFFFAOYSA-N 305.263 3.425 0 30 DGAC FC(F)(F)c1ccnc(Sc2nc(C(F)(F)F)n[nH]2)c1 13657204 HOWXCOQRONKAPH-UHFFFAOYSA-N 314.214 3.389 0 30 DGAC O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cn3)c2)nc1 113977812 XQWBCMOMUOHVIA-UHFFFAOYSA-N 320.304 3.207 0 30 DGAC CCOP(=O)(CNC(=O)OCc1ccccc1)OCC 96395011 GUVUPSJJDKODNM-UHFFFAOYSA-N 301.279 3.136 0 30 DGAC CCNC(=O)N(Cc1ccc(Cl)cc1)Cc1cccnc1 4348013 UTKUHUOWUGKBLJ-UHFFFAOYSA-N 303.793 3.467 0 30 DGAC OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1 1351 COWWILCLLRVLSC-UHFFFAOYSA-N 324.211 3.412 0 30 DGAC in-man CN(C)C(CC=NOCc1ccccc1Cl)=C(C#N)C#N 254484991 XCHGJBMVUUEZFX-UHFFFAOYSA-N 302.765 3.095 0 30 DGAC CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2C[C@H]1C(=O)O 144437791 WLRMPJFGCMPINA-LBPRGKRZSA-N 311.765 3.086 0 30 DGAC O=C(NCCSC(=O)c1ccc(F)cc1)c1ccc(F)cc1 3118382 RSBBGOCGRSQGEK-UHFFFAOYSA-N 321.348 3.268 0 30 DGAC C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F 156601 XVHBCWJDBWTWCQ-JTQLQIEISA-N 316.307 3.342 0 30 DGAC O=c1[nH]c(-c2cc(Br)cs2)nc2ccccc12 5177897 CPLBZQJVBVKNQL-UHFFFAOYSA-N 307.172 3.414 0 30 DGAC COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21 26575007 VMRHOEBUTQIEKP-UHFFFAOYSA-N 300.745 3.138 0 30 DGAC COc1ccc(C=NNC(=O)c2ccc(C)cc2)cc1Cl 254569114 MJOXGHGEGDITLV-UHFFFAOYSA-N 302.761 3.421 0 30 DGAC O=C(C=Cc1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1 2265240970 CRWHAWNMCHVQSU-UHFFFAOYSA-N 315.756 3.398 0 30 DGAC COc1cc2ncc(C(F)(F)F)cc2cc1N1CCCC1=O 2265385570 MGZBMHCPLQXVQR-UHFFFAOYSA-N 310.275 3.389 0 30 DGAC Nc1c(Br)cnc2cc(OC(F)(F)F)ccc12 41702295 GQQANKBAOPDOBC-UHFFFAOYSA-N 307.069 3.478 0 30 DGAC O=C(NC1CCC2(CCNCC2)CC1)OCc1ccccc1 719017846 FFCPMCPFMFSAQT-UHFFFAOYSA-N 302.418 3.225 0 30 DGAC CCOC(=O)c1ccc(N=c2ssnc2Cl)cc1 254823854 RTQKMSZUENTPQJ-UHFFFAOYSA-N 300.792 3.267 0 30 DGAC C/C=C/C=C/C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21 5132793 NCCWBQWHEKHYDN-DSXPNFDZSA-N 320.344 3.476 0 30 DGAC CSC1(SC)Nc2cc(Br)ccc2C1=O 13379428 XIXYQIQKYPKGKP-UHFFFAOYSA-N 304.234 3.437 0 30 DGAC biogenic