smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1-c1nn(-c2ncccc2C(F)(F)F)c(=O)o1 77988 PRSUPHGZEYNEDZ-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC O=C(Cc1ccccc1)NC1CCN(C(=O)Cc2ccccc2)CC1 162874 UAGDWEQCCQTZAS-UHFFFAOYSA-N 336.435 2.579 0 30 EFAC Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1ccc(Cl)cc1 2157953 NTBZGVZNWCTMAX-UHFFFAOYSA-N 340.710 2.860 0 30 EFAC COc1ccc(CC[C@H](O)c2cccc(OCC(=O)O)c2)cc1OC 143478191 GYXQNDKPMJSIDG-INIZCTEOSA-N 346.379 2.833 0 30 EFAC C(=Cc1ccccc1)CN1CCN(Cn2nnc3ccccc32)CC1 2265279714 YUFBJFHNKTXIRY-UHFFFAOYSA-N 333.439 2.720 0 30 EFAC Cc1cc(C)c(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c(C)c1 97271974 QXOSUDFCRZTZGW-DLBZAZTESA-N 331.437 2.548 0 30 EFAC Cc1cnc(NS(=O)(=O)c2ccccc2)c(Br)c1 117850 VBRKQISDMGDNLR-UHFFFAOYSA-N 327.203 2.953 0 30 EFAC O=CNc1oc2ccccc2c(=O)c1Oc1ccccc1C(=O)O 3623834 NVQPVIIVSQPOAW-UHFFFAOYSA-N 325.276 2.852 0 30 EFAC Cc1cn(CC(=O)N2CC[C@@H](C(F)(F)F)[C@@H](N)C2)c2ccccc12 1646793212 ZMCLQVVYTFXQJL-KGLIPLIRSA-N 339.361 2.688 0 30 EFAC Cc1oncc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 95938267 IZMPOXRKZSTUER-UHFFFAOYSA-N 339.317 2.964 0 30 EFAC CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1cccs1 1025262 LFFMTPATFLXRGG-SKDRFNHKSA-N 336.438 2.960 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@]2(CCNC2=O)[C@H](c2ccccc2)C1 503853219 UPKUXSMKUJHWGP-HNAYVOBHSA-N 330.428 2.917 0 30 EFAC COc1ccc(OC[C@H](O)CNC(=O)Nc2cc(F)ccc2C)cc1 151769 YEIAMYCXYJDHMY-CQSZACIVSA-N 348.374 2.704 0 30 EFAC CC(C)(C)OC(=O)NC[C@H](N)Cc1cccc(Br)c1 406692305 IKPHLOALKUUDIC-GFCCVEGCSA-N 329.238 2.844 0 30 EFAC COc1ccc(OC)c(NC(=O)C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1 4344540 RHFCMLPRELMISA-QWHCGFSZSA-N 348.443 2.973 0 30 EFAC Cc1cc(-c2cc(F)ccc2I)nc(N)n1 95935633 SCMMMFJBUGMQRH-UHFFFAOYSA-N 329.116 2.778 0 30 EFAC Nc1ccc(Br)cc1CS(=O)(=O)Oc1ccccc1 607717040 HEEBCWULKAEEJB-UHFFFAOYSA-N 342.214 2.940 0 30 EFAC CCCCOCCOc1ccccc1C(=O)NCCN1CCCC1 5514199 RKTRSOLMSAHDEC-UHFFFAOYSA-N 334.460 2.708 0 30 EFAC Cn1cnnc1-c1ccc(NC(=O)c2cccc3nsnc23)cc1 12340993 WQCJRKCDJZKPDK-UHFFFAOYSA-N 336.380 2.739 0 30 EFAC NC[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 95642108 KFTIWTZNUIHWOG-AWEZNQCLSA-N 338.407 2.595 0 30 EFAC CC(C)(C)NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1 117408 MZECNBQXBCFDJN-UHFFFAOYSA-N 345.472 2.835 0 30 EFAC COc1cc2nc(NC(=O)c3ccccc3)sc(=O)c2cc1OC 119536 KTABESZSOYKGKF-UHFFFAOYSA-N 342.376 2.926 0 30 EFAC FC(F)(F)c1cccc(N2CCN(c3ncc4[nH]cnc4n3)CC2)c1 3603887 MYUCWOSLZYLYQE-UHFFFAOYSA-N 348.332 2.698 0 30 EFAC COCCCN1CCC[C@]2(CCc3cc(C(=O)OC)ccc3C2)C1=O 585164102 DYHRUWCMFDRIQB-HXUWFJFHSA-N 345.439 2.607 0 30 EFAC CCOC(=O)[C@@H](C)N1N=C(C=Cc2ccc(OC)cc2)CCC1=O 33372210 IQTOMXVPMHFJJP-CYBMUJFWSA-N 330.384 2.638 0 30 EFAC COc1cc(-c2coc3cc4c(c(O)c3c2=O)OCO4)ccc1O 14646047 XSPWJJMLMZGHNF-UHFFFAOYSA-N 328.276 2.609 0 30 EFAC biogenic,in-vitro CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)O 13522004 NZXLYBZSLDXCGM-HUUCEWRRSA-N 327.361 2.921 0 30 EFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 40164529 CTTOFMJLOGMZRN-BBWLNIHDSA-N 348.483 2.747 0 30 EFAC endogenous,in-man N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 221384076 SPXFAUXQZWJGCJ-MSOLQXFVSA-N 339.439 2.515 0 30 EFAC CC1(C)CC2(CC(C)(C)N1)OC1(CCCCC1)N(C[C@H]1CO1)C2=O 238790385 PRISSEUKIBVZEU-AWEZNQCLSA-N 336.476 2.584 0 30 EFAC C[C@H]1CN(CCCNC(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1 20421097 YPNJXEKZYRFUPV-BETUJISGSA-N 325.840 2.961 0 30 EFAC O=C(O)c1c(C(F)(F)F)nnn1-c1ccc(Br)cc1 2265378686 YESDNWXAIUNVKP-UHFFFAOYSA-N 336.067 2.747 0 30 EFAC OCCN1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1 19835334 YFMUWKOEAAMXST-UHFFFAOYSA-N 343.324 2.507 0 30 EFAC O=C1C=C2CCCC[C@@H]2N1c1ccc(OCCN2CCOCC2)cc1 38171428 BWPOSTCZAIFGAV-IBGZPJMESA-N 342.439 2.613 0 30 EFAC O=C(c1ccc(F)cc1)[C@@H](O)CCN1CCN(c2ccccc2)CC1 2005581 DTQPKKCVUDORIM-IBGZPJMESA-N 342.414 2.582 0 30 EFAC CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)O)C1 20200226 AWXNKWZNKBHLLO-NSHDSACASA-N 325.792 2.821 0 30 EFAC Cc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 2144897 FOGFRGBXWCIQPW-UHFFFAOYSA-N 329.377 2.615 0 30 EFAC Cc1nc(N2CCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1 95461 CVWZNDITNNPKRA-UHFFFAOYSA-N 337.832 2.871 0 30 EFAC CN(C)S(=O)(=O)c1ccc(NC=C2OC(=O)c3ccccc32)cc1 2265271894 BIQJGCQYHUKJLH-UHFFFAOYSA-N 344.392 2.518 0 30 EFAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 141801697 UIMNEUMKZCLQFJ-KFEVXASFSA-N 348.483 2.889 0 30 EFAC COP(=O)(OC)O/C(C)=C\C(=O)OCc1cccc([N+](=O)[O-])c1 2038453 QHMCMUZANLPSPL-YFHOEESVSA-N 345.244 2.959 0 30 EFAC CCn1ccnc1C(=O)c1ccc(I)cc1 41048400 XTQNJPMCKSAAAQ-UHFFFAOYSA-N 326.137 2.739 0 30 EFAC CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@@H]1C)OCO3 2121 JACAAXNEHGBPOQ-NSHDSACASA-N 337.379 2.543 0 30 EFAC CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1cccs1 1025267 LFFMTPATFLXRGG-JOYOIKCWSA-N 336.438 2.960 0 30 EFAC CC1=C[C@H](N)Cn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12 2048484301 GYBYHQNFFACLLM-AWEZNQCLSA-N 342.406 2.973 0 30 EFAC CCOC(=O)CN1N=C(C=Cc2ccc(OCC)cc2)CCC1=O 2265276332 WCGDBLOADOWLAC-UHFFFAOYSA-N 330.384 2.640 0 30 EFAC Cc1ccccc1N1CCN(C(=O)c2cccc3nsnc23)CC1 12366642 DZMBNDNHZXUYOA-UHFFFAOYSA-N 338.436 2.962 0 30 EFAC Cc1cc(OCC(=O)c2ccc(C(F)(F)F)cc2)n2cnnc2n1 131994 HVJDCWKUGVOYOF-UHFFFAOYSA-N 336.273 2.713 0 30 EFAC O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)c1ccccn1 95386 JFPBGQOUSGIFEJ-UHFFFAOYSA-N 335.772 2.759 0 30 EFAC C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C(=O)CO)CC[C@H]12 2265351315 CTTOFMJLOGMZRN-BLCJXRMKSA-N 348.483 2.747 0 30 EFAC COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1ccc(C)cc1 122830 AZTYZDRZZKPVAJ-UHFFFAOYSA-N 325.324 2.630 0 30 EFAC Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CCC(=O)O 110752 ZTSFBQQFICEKLR-UHFFFAOYSA-N 341.289 2.909 0 30 EFAC O=C(O)C1=C(C(=O)N[C@@H]2CCCc3ccccc32)SCCS1 152240 LHFQCAHMGPGVSS-GFCCVEGCSA-N 335.450 2.956 0 30 EFAC O=C(O)COC1CSCCSCCCSCCSC1 66338740 FIDHVLBJRGCOAB-UHFFFAOYSA-N 342.573 2.793 0 30 EFAC CN1[C@H]2CC[C@H]1CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2 100244202 WRRSTKHOYMZWPU-STQMWFEESA-N 348.390 2.609 0 30 EFAC CC(C)(C)OC(=O)N1C[C@H](c2ccc(F)cc2F)[C@@H](C(=O)O)C1 144621050 NCUUKHSFJJXMGC-NEPJUHHUSA-N 327.327 3.000 0 30 EFAC CCOC(=O)[C@H](C)N1N=C(C=Cc2ccc(OC)cc2)CCC1=O 2265276270 IQTOMXVPMHFJJP-ZDUSSCGKSA-N 330.384 2.638 0 30 EFAC O=S(=O)(N[C@@H]1CCCc2ccccc21)c1cccc2nonc12 152648 QXWYVYXPSCMLBN-CYBMUJFWSA-N 329.381 2.579 0 30 EFAC COc1ccc([C@@H]2CC(=O)C(=CN(C)C)C(=O)N2C(C)(C)C)cc1 1384685 DYWAMRSTRVGYGG-INIZCTEOSA-N 330.428 2.782 0 30 EFAC CN1CCCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1 2506017 YKIFQNHBSLKZEO-LJQANCHMSA-N 339.435 2.950 0 30 EFAC in-vitro CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)/c(=N/C#N)s1 983984 JIJFDKNDYYTTKA-VBKFSLOCSA-N 343.195 2.799 0 30 EFAC c1ccc([C@H]2OC[C@@H]3N[C@H]4CO[C@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1 65740130 TZZNORDFNLLOEI-GTYQWKCWSA-N 339.391 2.555 0 30 EFAC in-vitro O=S(=O)(Cc1ccc(Br)cc1F)c1ccccn1 168988 RHKDIPNABMVFNO-UHFFFAOYSA-N 330.178 2.957 0 30 EFAC COc1c2ccoc2nc2c(OC)c(C[C@@H](O)C(C)(C)O)ccc12 98214402 PUAXJJTXWBKBQA-CYBMUJFWSA-N 331.368 2.673 0 30 EFAC CCOC(=O)C(=CNc1nc2ccc(F)cc2s1)C(=O)OCC 2161613 VYSMBMRYQMPLBD-UHFFFAOYSA-N 338.360 2.857 0 30 EFAC CN(C)CCNc1[nH]c2cc(=O)ccc-2c2c1C(=O)c1ccccc1-2 5957891 YXKRRCXCDMNRAU-UHFFFAOYSA-N 333.391 2.665 0 30 EFAC Cn1nc(C2CC2)cc1NC(=O)C[C@@H](CC(=O)O)c1ccccc1 152785 FTOSQWOFUTXEBS-AWEZNQCLSA-N 327.384 2.885 0 30 EFAC C[C@@H](O)c1ccc(CCNS(=O)(=O)c2ccc(F)c(F)c2)s1 225688693 GUHQEEDFXDJZLN-SECBINFHSA-N 347.408 2.601 0 30 EFAC CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 43062611 BJEMSIVBBUBXMZ-JTQLQIEISA-N 334.725 2.596 0 30 EFAC CC(C)(O)C(C)(C)OB(O)c1cccc(CNc2ccccc2)c1 200332463 YGPDETYCRJUWDS-UHFFFAOYSA-N 327.233 2.552 0 30 EFAC CN(Cc1cnc(Cl)cn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 799126152 YXDFOAYYQPDJPN-LBPRGKRZSA-N 326.828 2.571 0 30 EFAC Cn1cc(Br)c(-c2cccc(N3C(=O)CCCC3=O)c2)n1 4324789 CCJPBTDSOSCAKM-UHFFFAOYSA-N 348.200 2.893 0 30 EFAC Cn1c(I)nc2cc(C(F)(F)F)cnc21 725378390 NMEUDZVYRQZJLM-UHFFFAOYSA-N 327.047 2.592 0 30 EFAC O=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(Br)cc1 213653139 CGOZVRYXMLVHCE-NSHDSACASA-N 328.162 2.635 0 30 EFAC in-vitro COc1ccccc1/C=C1/N=C(c2ccc(NC(C)=O)cc2)OC1=O 99363 BNYRCZKJPKLNGZ-LFIBNONCSA-N 336.347 2.998 0 30 EFAC CC(C)(C)OC(=O)NC[C@@H](N)Cc1cccc(Br)c1 406692306 IKPHLOALKUUDIC-LBPRGKRZSA-N 329.238 2.844 0 30 EFAC CSc1sc(C(=O)O)c2c1S(=O)(=O)N(C)c1ccccc1-2 125930 NEQKRKNPCKXADR-UHFFFAOYSA-N 341.435 2.974 0 30 EFAC CCOC(=O)C(Cc1ccccn1)(C(=O)OCC)c1ccccc1 2004016 BTSHMBVLCCJQGF-UHFFFAOYSA-N 327.380 2.688 0 30 EFAC O=C1NCN(c2ccc(F)cc2)C12CCN(Cc1ccccc1)CC2 140590051 DQJJXRJZSBSZIX-UHFFFAOYSA-N 339.414 2.754 0 30 EFAC O=C(O)c1ccc(NC=C([C@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1 8781457 FJGXFAYORPUQHS-HNNXBMFYSA-N 340.291 2.827 0 30 EFAC O=S(=O)(NCCc1ccccn1)c1ccc(-c2ccccn2)s1 1034816 GRDCNNZFVACBBF-UHFFFAOYSA-N 345.449 2.726 0 30 EFAC COc1ccc(-n2ncc(NC(=O)NCc3ccccn3)c2C)cc1 159413 WEHFFSDXRDYFOI-UHFFFAOYSA-N 337.383 2.906 0 30 EFAC CCOC(=O)c1c(SC)sc(SC)c(C(=O)OCC)c1=O 15444000 GLHPGDBPBXGJTA-UHFFFAOYSA-N 348.467 2.906 0 30 EFAC CN(C)CCCOc1c2ccccc2n(Cc2ccccc2)[n+]1[O-] 2583354 LVUIXXLTTHAHIP-UHFFFAOYSA-N 325.412 2.654 0 30 EFAC CC(C)(O)C(C)(C)OB(O)c1cccc(COc2ccccc2)c1 2265362082 DAUUDIMCTRBBCG-UHFFFAOYSA-N 328.217 2.519 0 30 EFAC CCN1c2ncc(Br)cc2C(=O)N(C)c2cccnc21 5842201 BJEIQNJCEZCSQI-UHFFFAOYSA-N 333.189 2.987 0 30 EFAC FC(F)(F)c1cc(I)n(-c2cccnc2)n1 142684992 SSLVNGQFLIUHBV-UHFFFAOYSA-N 339.058 2.891 0 30 EFAC CCOC(=O)CC(=O)c1ccc(OC)c(OC)c1Br 2265352223 WTGDWPPISBLXDH-UHFFFAOYSA-N 331.162 2.602 0 30 EFAC O=[S@](Cc1ccc2nonc2c1)c1ccc(C(F)(F)F)cn1 4640694 UXFQUJDMMQLJAI-QFIPXVFZSA-N 327.287 2.944 0 30 EFAC O=C(OCc1ccccc1)N1CC[C@H](c2ccc(O)cc2)[C@H](O)C1 90715691 WRWYZNWALCDECC-QZTJIDSGSA-N 327.380 2.879 0 30 EFAC Cc1csc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1 82162549 AEVLNSYJKMQNMI-UHFFFAOYSA-N 345.270 2.915 0 30 EFAC C[C@H](ONC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 709067898 LLTVQTCVRBPRME-NSHDSACASA-N 327.336 2.930 0 30 EFAC COc1cccc(-c2nn(-c3ncccc3C(F)(F)F)c(=O)o2)c1 77991 PCFHNRCKBFUHJB-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC COC(=O)c1sccc1OS(=O)(=O)c1ccc(Cl)cc1 2162805 VMAVKWAMBZEUSJ-UHFFFAOYSA-N 332.786 2.956 0 30 EFAC COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 137254 QLTKNYLSFXYOPE-UHFFFAOYSA-N 344.480 2.953 0 30 EFAC C[C@H]1CCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)CCC(=O)O1 144141369 DMJJBRBTLBZJOL-LHHMISFZSA-N 330.465 2.696 0 30 EFAC CNC(=O)c1ccccc1[S@@](=O)c1ccc(Cl)cc1C(=O)O 4300998 NSWZJOYOMIMWGY-QFIPXVFZSA-N 337.784 2.565 0 30 EFAC CCOC(=O)[C@@H](C)n1nc(C=Cc2ccc(OC)cc2)ccc1=O 2265276291 NOAIJJCZZYRZPJ-CYBMUJFWSA-N 328.368 2.546 0 30 EFAC Nc1nc2c(c(-c3ccccc3)n1)CN(c1cccc(C(=O)O)c1)C2 536559848 KUHIHEQLANDXNG-UHFFFAOYSA-N 332.363 2.944 0 30 EFAC C[C@@H](CCOC(=O)c1ccccc1O)OC(=O)c1ccccc1O 38633745 OMFBXHAUAOPTIE-LBPRGKRZSA-N 330.336 2.890 0 30 EFAC O=C(OCC1c2ccccc2-c2ccccc21)N1CCO[C@@H](CO)C1 1435910 RHLNPNGKORBWJY-CQSZACIVSA-N 339.391 2.629 0 30 EFAC Cc1cc(NC(=O)c2ccccc2C(=O)Nc2cc(C)on2)no1 151646 AFJCPHUGEHXQRQ-UHFFFAOYSA-N 326.312 2.784 0 30 EFAC Cc1ccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1C 157992 AJGWLCVEGFBWII-UHFFFAOYSA-N 332.347 2.831 0 30 EFAC O=S(=O)(c1cccc(Cl)c1)N1C=CC(C(F)(F)F)=NCC1 117935 NTYINLKXTMFMAY-UHFFFAOYSA-N 338.738 2.861 0 30 EFAC COC(=O)[C@@H]1CCN(Cc2ccccc2)CCN1Cc1ccccc1 21992951 JKGMIJHTNLUOGZ-FQEVSTJZSA-N 338.451 2.936 0 30 EFAC Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(F)c(F)c2F)cc1 131708 MXUYMVVWHPFLAM-UHFFFAOYSA-N 343.326 2.825 0 30 EFAC COC(=O)c1sc(I)cc1Br 113560161 MFCJWEBFVJZNRT-UHFFFAOYSA-N 346.971 2.902 0 30 EFAC Cc1cc(C(=O)Nc2cccc(COC(=O)c3cc(C)on3)c2)no1 154134 HUHFZQYUPXKYEZ-UHFFFAOYSA-N 341.323 2.889 0 30 EFAC Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1=O 100396343 SFRYZHWKWITZLS-AWEZNQCLSA-N 334.347 2.971 0 30 EFAC C[C@H]1CN(C(=S)NN[C@@H](C)c2cc3ccccc3cn2)C[C@@H](C)O1 17140900 WIHTUWFYTPLNFX-MJBXVCDLSA-N 344.484 2.784 0 30 EFAC CCOC(=O)[C@]1(CC(F)F)CN(Cc2ccccc2)CCC1=O 15042458 BTTAIUJHCWZCRA-QGZVFWFLSA-N 325.355 2.666 0 30 EFAC CN(c1cncc(Cl)n1)C1CCN(C(=O)OC(C)(C)C)CC1 200490615 QZPDPAHGPUUNSG-UHFFFAOYSA-N 326.828 2.966 0 30 EFAC COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 83583 YCSIDFGIJYGHKF-AWEZNQCLSA-N 328.393 2.744 0 30 EFAC O=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(-c2ccccc2)no1 156146 AMYYADZUYFYMIC-UHFFFAOYSA-N 342.380 2.536 0 30 EFAC CCc1nc2ccccc2nc1N1CCN(C(=O)C(C)(C)C)CC1 116943 OQCVYQGOZOFZEQ-UHFFFAOYSA-N 326.444 2.887 0 30 EFAC CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccnc(Cl)n1 95075409 NHWCXDDAVJMRRR-LLVKDONJSA-N 326.828 2.823 0 30 EFAC CC1(C)Cc2cccc(C(=O)NC[C@@H]3COc4ccccc4O3)c2O1 130008 SXOBWVJCMODLJX-CQSZACIVSA-N 339.391 2.970 0 30 EFAC Cc1nnsc1-c1onc(C)c1C(=O)NC(=O)Nc1ccccc1 122489 FAZAPAZQEQAPSV-UHFFFAOYSA-N 343.368 2.772 0 30 EFAC CNC(=O)c1ccccc1[S@@](=O)c1cccc2cccc(CO)c12 133987 WQJZQVKLIPWOFW-DEOSSOPVSA-N 339.416 2.858 0 30 EFAC N=C1C=C(Br)C(=O)c2c(N)cc(Br)c(O)c21 5420488 VSUFHHMQOAFXIU-UHFFFAOYSA-N 345.978 2.580 0 30 EFAC C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@H]2C(=O)CO 2265351316 CTTOFMJLOGMZRN-KNPIGPTRSA-N 348.483 2.747 0 30 EFAC COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 1598894 WHFUDAOCYRYAKQ-GFCCVEGCSA-N 327.380 2.867 0 30 EFAC biogenic,in-vitro Cc1ncc(CSCC(=O)Nc2ccccc2F)c(CO)c1O 94361 QAPPYQKJOXCUQB-UHFFFAOYSA-N 336.388 2.599 0 30 EFAC CCOC(=O)c1cc(Cc2ccc(N)c(C(=O)OCC)c2)ccc1N 5316796 HQNXNKDEVVRPSA-UHFFFAOYSA-N 342.395 2.795 0 30 EFAC Cc1cc(C)c(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 97271977 QXOSUDFCRZTZGW-SJORKVTESA-N 331.437 2.548 0 30 EFAC C[C@@H]1CN(C)CC[C@@H]1OC(=O)[C@@](O)(c1ccccc1)C1CCCC1 5735786 HMOYVGUDXRQRJL-MOXGXCLJSA-N 331.456 2.948 0 30 EFAC CC(C)(C)OC(=O)NC1CN([C@@H](C(=O)O)c2cccc(Cl)c2)C1 299803388 NFFNZWQNVZUOPB-CYBMUJFWSA-N 340.807 2.675 0 30 EFAC CC(C)(C)C(=O)Oc1c(O)ccc([C@H](O)CN)c1C(=O)C(C)(C)C 200919181 NJXLTCBAYQTSHH-GFCCVEGCSA-N 337.416 2.565 0 30 EFAC C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@H]1C[C@@H]1C2=O 2265360017 GWUFXQIQXPASJU-OJFUFANBSA-N 330.468 2.786 0 30 EFAC COc1ccccc1-c1nn(-c2ccc(C(F)(F)F)cn2)c(=O)o1 77967 MTIXEBQFEYMKDM-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC C[C@H]1CN(Cc2ccc(CC(=O)O)cc2)CCN1C(=O)OC(C)(C)C 59128767 FVQORRADVAYZAV-AWEZNQCLSA-N 348.443 2.755 0 30 EFAC C[C@@H]1CN(C)CC[C@@H]1OC(=O)[C@](O)(c1ccccc1)C1CCCC1 31283666 HMOYVGUDXRQRJL-BPAFIMBUSA-N 331.456 2.948 0 30 EFAC NC[C@@H]1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 50248856 CBTYMDOWTHQGRH-QMMMGPOBSA-N 336.650 2.866 0 30 EFAC CC(=O)c1c(O)c(Br)c(O)c(Br)c1O 1998756 LBLJLTFUJGPYID-UHFFFAOYSA-N 325.940 2.531 0 30 EFAC CCc1ccc(NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1 72536 UMVUJBZKHKIMPJ-UHFFFAOYSA-N 349.481 2.737 0 30 EFAC COC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O 117540 IKOKWEUCTMEFRI-UHFFFAOYSA-N 329.249 2.841 0 30 EFAC O=C(NCP(=O)(O)O)OCC1c2ccccc2-c2ccccc21 2526763 RBBDDRURGRYWKC-UHFFFAOYSA-N 333.280 2.660 0 30 EFAC CCOC(=O)c1ccc2[nH]c(C(=O)OCC)c(CCC(=O)O)c2c1 113098 RHCUGKZBQXHVAL-UHFFFAOYSA-N 333.340 2.539 0 30 EFAC COC(=O)c1cc(=O)n2c(c1C(=O)c1ccc(Cl)cc1)SCC2 68885 MLIJYECWYDRTHH-UHFFFAOYSA-N 349.795 2.625 0 30 EFAC Cc1cn(CC(=O)N2CC[C@@H](C(F)(F)F)[C@H](N)C2)c2ccccc12 1646793217 ZMCLQVVYTFXQJL-ZIAGYGMSSA-N 339.361 2.688 0 30 EFAC O=c1c(-c2nc(-c3ccc(Cl)cc3)no2)cnc2n1CCS2 107412 SJBAOJRZAOWTRY-UHFFFAOYSA-N 332.772 2.719 0 30 EFAC Cc1ccc(S(=O)(=O)NNc2ncnc3c(C)csc23)cc1 82199 DJQFYVQYJNEGRL-UHFFFAOYSA-N 334.426 2.614 0 30 EFAC O=C(Cc1ccccc1)NC1CCN(C(=O)C2CCCCC2)CC1 162852 HIGAUGFNBNVVRT-UHFFFAOYSA-N 328.456 2.917 0 30 EFAC OCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1 96347063 MYOBKEQKFYTQJD-UHFFFAOYSA-N 340.467 2.732 0 30 EFAC CCOC(=O)c1ccc(NC(=O)C(=S)NCc2ccccc2)cc1 172924 AAHSDKAQAJIJJE-UHFFFAOYSA-N 342.420 2.919 0 30 EFAC O=C(NC(=O)c1ccc(C(F)(F)F)cc1)NN1CCCCCC1 119972 CZWVZZNGCAHEKP-UHFFFAOYSA-N 329.322 2.936 0 30 EFAC O=c1c(F)cn([C@@H]2CCCO2)c(=O)n1Cc1cccc2ccccc12 158643 HTYPBNLGAUGIHA-KRWDZBQOSA-N 340.354 2.660 0 30 EFAC CO/N=C/Nc1nc2nccc(C=Cc3ccc(Cl)cc3)n2n1 4041472 JMXPBLQIVVVVLV-UHFFFAOYSA-N 328.763 2.950 0 30 EFAC CN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1 20421693 LMFAWZIMMOKPIM-UHFFFAOYSA-N 335.757 2.545 0 30 EFAC COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1OC 6018685 TWMBFWDMMIGYEO-UHFFFAOYSA-N 344.319 2.897 0 30 EFAC biogenic CCOC(=O)N[C@@](Nc1ccccc1C)(C(=O)OCC)C(F)(F)F 3138663 VYZZCUODMVXWRR-AWEZNQCLSA-N 348.321 2.975 0 30 EFAC CCOC(=O)[C@@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(C)=O 124222 KIQOAHJOPIOFQK-NSHDSACASA-N 339.804 2.738 0 30 EFAC O=C1Oc2ccc(Br)cc2C[C@@H]1C(=O)N1CCCCC1 83912 GZXGESHIZMRFQA-GFCCVEGCSA-N 338.201 2.539 0 30 EFAC N#C[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1 221384016 SPXFAUXQZWJGCJ-QZTJIDSGSA-N 339.439 2.515 0 30 EFAC O=C1C=C2CCCC[C@H]2N1c1ccc(OCCN2CCOCC2)cc1 38171427 BWPOSTCZAIFGAV-LJQANCHMSA-N 342.439 2.613 0 30 EFAC COc1ccc(S(=O)(=O)N=[S@](C)(=O)c2ccc(C)cc2)cc1 100218608 AUWGGIQNPSTEAC-OAQYLSRUSA-N 339.438 2.849 0 30 EFAC O=S(=O)(c1cc(Br)c(Cl)s1)N1CCCC1 110854 XNZWJMPTHNRBTE-UHFFFAOYSA-N 330.656 2.949 0 30 EFAC NC(=S)NN=Cc1cn(Cc2cnc(Cl)s2)c2ccccc12 254700437 DZHGUJMNRAGOTE-UHFFFAOYSA-N 349.872 2.967 0 30 EFAC CCc1ccnc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 152214 MPKDWXCRBVKOER-UHFFFAOYSA-N 334.397 2.606 0 30 EFAC CC(C)(C)OC(=O)N[C@H]1CC(=O)CO[C@H]1c1cc(F)ccc1F 114658269 OTCULXVRRSCLLI-KBPBESRZSA-N 327.327 2.889 0 30 EFAC CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O 1036663 ZZVVQKJZWIDHCT-UHFFFAOYSA-N 335.363 2.535 0 30 EFAC O=C1CC2(CCCC2)C(=O)N1CCNc1ncccc1C(F)(F)F 19834485 AMEZXNAWGFMZDY-UHFFFAOYSA-N 341.333 2.832 0 30 EFAC Nc1ccccc1S[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1=O 100394905 KMWSTZQBHSGYFG-CQSZACIVSA-N 334.347 2.971 0 30 EFAC NS(=O)(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1 21989615 FEJCSYUIRWSKNZ-UHFFFAOYSA-N 330.331 2.965 0 30 EFAC C[C@H](CCOC(=O)c1ccccc1O)OC(=O)c1ccccc1O 38633748 OMFBXHAUAOPTIE-GFCCVEGCSA-N 330.336 2.890 0 30 EFAC O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(-c2csnn2)cc1 100382631 AWLRBTDNJSFRDF-AZHAFVHUSA-N 341.392 2.667 0 30 EFAC CC(C)(C)OC(=O)NC1CN([C@H](C(=O)O)c2ccccc2Cl)C1 2546296 XXNVDJVBRUPCBO-ZDUSSCGKSA-N 340.807 2.675 0 30 EFAC O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(-n2cccc2)c1 1034439 ISEXFXOXOTVYIV-UHFFFAOYSA-N 345.358 2.712 0 30 EFAC CCOC(=O)CCOc1ccc(C(=O)Nc2ccccc2N)cc1 2265385314 HKLDXJGLFADDTB-UHFFFAOYSA-N 328.368 2.853 0 30 EFAC COc1cccc(CNS(=O)(=O)C=Cc2ccc3c(c2)OCO3)c1 2265271911 FFLHANPOTKFFKB-UHFFFAOYSA-N 347.392 2.514 0 30 EFAC COc1ccc(OC[C@@H](O)CNC(=O)Nc2cc(F)ccc2C)cc1 151763 YEIAMYCXYJDHMY-AWEZNQCLSA-N 348.374 2.704 0 30 EFAC CC1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)O[C@](C)([C@@H](O)CO)CC[C@@H]12 257725047 YWTBYYFVZRIQQE-KJSSNBPFSA-N 340.504 2.881 0 30 EFAC O=C(O)c1cc2c(Cl)ccnc2n1S(=O)(=O)c1ccccc1 67176064 CQKJCGIYIVLOBA-UHFFFAOYSA-N 336.756 2.625 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@@]2(CCCCN2C(=O)C(F)(F)F)C1 95937458 BFKZZPCIJCYQDM-AWEZNQCLSA-N 336.354 2.941 0 30 EFAC C[C@]12C[C@]3(C)C[C@](C)(C1)C[C@](C(=O)Oc1[nH]cnc1C(N)=O)(C2)C3 2265381541 NGEIRZOWUFHJIN-VPLLLXJESA-N 331.416 2.801 0 30 EFAC CC(C)(C)OC(=O)N1CC(Cc2ncc(Br)cn2)C1 2265384556 SAIOXLLLHDUGLP-UHFFFAOYSA-N 328.210 2.649 0 30 EFAC CC(C)(C)OC(=O)NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 219159093 YFYIYQVUQNRKIP-NSHDSACASA-N 346.424 2.659 0 30 EFAC COC(=O)c1sccc1OC(=O)c1nn(-c2ccccc2)nc1C 91285 PPVZYMKWZHCWRD-UHFFFAOYSA-N 343.364 2.643 0 30 EFAC CCOC(=O)CSc1sc(C(=O)OCC)c2c1[C@@H](O)CCC2 125503 GSZRACNHZFOBOF-JTQLQIEISA-N 344.454 2.950 0 30 EFAC Fc1cc(Br)cc(F)c1NC(=S)N1CCOCC1 138796 REENMOMQIUHJBT-UHFFFAOYSA-N 337.189 2.756 0 30 EFAC O=C(NC1CCN(C(=O)Cc2ccccc2)CC1)C1CCCCC1 162827 CQWDZBWTBDIVGQ-UHFFFAOYSA-N 328.456 2.917 0 30 EFAC Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1 162857 GNJFKIAAPRRTEC-UHFFFAOYSA-N 336.435 2.959 0 30 EFAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccccc1 4325290 IIWIRZFJNUKGRO-UHFFFAOYSA-N 346.452 2.817 0 30 EFAC COc1ccc(-n2ncc(C(=O)NCCc3ccccn3)c2C)cc1 131528 LQDCHAYAWMVCRF-UHFFFAOYSA-N 336.395 2.557 0 30 EFAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@@H](O)CC[C@]21C 257427783 GPLHUXZBDZJHPV-ZJRNTOKUSA-N 334.456 2.855 0 30 EFAC Cc1noc(C)c1S(=O)(=O)NCc1c(-c2ccccc2)noc1C 105519 YJYKDULHKYUNCV-UHFFFAOYSA-N 347.396 2.733 0 30 EFAC COC(=O)Nc1cnc(N2CCN(C)CC2)cc1-c1ccccc1C 150091761 OFFFZCKCOKNRNE-UHFFFAOYSA-N 340.427 2.987 0 30 EFAC CC(C)(C)OC(=O)N1CCN(c2c(F)cc(C=O)cc2F)CC1 202724197 QKFJVWJPEXLXPS-UHFFFAOYSA-N 326.343 2.834 0 30 EFAC COC(=O)c1cccc(CSc2nnc(C(F)(F)F)n2C)c1 149444 VDQGTAAQZOYWSY-UHFFFAOYSA-N 331.319 2.913 0 30 EFAC CC(C)(C)OC(=O)N1CCC[C@H](CCCCN2CCNCC2)C1 1535988961 DVTWTMGADGKXTJ-INIZCTEOSA-N 325.497 2.709 0 30 EFAC CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1cccs1 1025264 LFFMTPATFLXRGG-BXKDBHETSA-N 336.438 2.960 0 30 EFAC CC1=C(Br)N2NC(Cl)=CC=C2N1Br 100096089 AKBXLEGARWENOM-UHFFFAOYSA-N 327.407 2.938 0 30 EFAC COc1cccc(OC)c1C(=O)NC(=O)Oc1c(F)cccc1F 92498 HVRLBGXRJSJKOV-UHFFFAOYSA-N 337.278 2.911 0 30 EFAC CCCCCCCC/C=C/C(=O)NCCC[N+](C)(C)CC(=O)O 118872707 PRPCTDUSCUCUDX-ACCUITESSA-O 327.489 2.961 0 30 EFAC Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(Cl)cc1 146188 DNYNSYBKTMCOAB-UHFFFAOYSA-N 342.804 2.744 0 30 EFAC Fc1ccc(-c2n[nH]cc2CN2CCN(c3ccccn3)CC2)cc1 151945 XMFGCEMMXSMRKM-UHFFFAOYSA-N 337.402 2.933 0 30 EFAC CC1(C)Cc2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2O1 130006 SXOBWVJCMODLJX-AWEZNQCLSA-N 339.391 2.970 0 30 EFAC C[C@@H]1CN(CCCNC(=O)Nc2ccc(Cl)cc2)C[C@@H](C)O1 20421096 YPNJXEKZYRFUPV-CHWSQXEVSA-N 325.840 2.961 0 30 EFAC O=c1c(F)cn([C@H]2CCCO2)c(=O)n1Cc1cccc2ccccc12 158609 HTYPBNLGAUGIHA-QGZVFWFLSA-N 340.354 2.660 0 30 EFAC CCCc1c(C(=O)NCCCn2ccnc2)cnn1-c1ccccc1 4302405 PMGBTUYEKZNWNJ-UHFFFAOYSA-N 337.427 2.841 0 30 EFAC O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1 82162695 HUNMTSONVAJCQW-UHFFFAOYSA-N 325.214 2.545 0 30 EFAC NC(=O)c1cc2ccc(Cl)cc2n1S(=O)(=O)c1ccccc1 3654312 KGGYZNNQQFJAOO-UHFFFAOYSA-N 334.784 2.631 0 30 EFAC Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1 584641329 PGHXMBCGYSJDAA-ULSRQLJBSA-N 349.337 2.530 0 30 EFAC CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc[n+](C)cc1 1995416 GQRYUCHTCYUWCH-UHFFFAOYSA-N 343.403 2.543 0 30 EFAC Cc1nn2c(C(F)(F)F)ccnc2c1I 712018636 AMTBVGSCSGYJII-UHFFFAOYSA-N 327.047 2.661 0 30 EFAC COc1ccc(=O)n(CC(=O)c2ccc(Oc3ccccc3)cc2)n1 188108175 BEBMNITVEIWUJH-UHFFFAOYSA-N 336.347 2.927 0 30 EFAC O=C(N[C@@H](CF)C(=O)O)OCC1c2ccccc2-c2ccccc21 43763947 KIPSDRHXCAHLLL-INIZCTEOSA-N 329.327 2.948 0 30 EFAC CN(C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O 141099 XEKZKLKRHMPCPM-UHFFFAOYSA-N 328.759 2.850 0 30 EFAC CN(C)C1CN(C2=c3ccccc3=CSc3ccc(Cl)cc32)C1 205073127 PLZSVWFHDUFNPH-UHFFFAOYSA-N 342.895 2.586 0 30 EFAC COc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccccc2)cc1 156506 GZUKWAMFLQUTFE-UHFFFAOYSA-N 341.392 2.544 0 30 EFAC CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2cc(C)nn2c1=O 169717 ASYYMBCHHIMJHL-UHFFFAOYSA-N 345.786 2.683 0 30 EFAC CC(C)NC(=O)CSc1nnc(-c2ccc3ncccc3c2)n1C 171385 LNXLSCHCTZJHDN-UHFFFAOYSA-N 341.440 2.647 0 30 EFAC CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)NC(C)C)c1C 110682 FQDNRWRCHXKGQX-UHFFFAOYSA-N 345.403 2.591 0 30 EFAC COc1ccc([C@@H]2CC(=O)c3c(cc(OC)c(OC)c3O)O2)cc1O 14643930 PSQNZFFDWLQECV-ZDUSSCGKSA-N 346.335 2.830 0 30 EFAC biogenic NS(=O)(=O)c1ccc(NCc2ccco2)cc1NCc1ccco1 725343669 OPQIQPDHRQCFRD-UHFFFAOYSA-N 347.396 2.744 0 30 EFAC COC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C 116393576 GHYSWEVKQJYCJQ-GFCCVEGCSA-N 333.306 2.713 0 30 EFAC COC(=O)c1cn(COCC[Si](C)(C)C)c(Br)n1 202601763 OAAOBFNLRLUBGP-UHFFFAOYSA-N 335.274 2.745 0 30 EFAC CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 2007980 JOAHPSVPXZTVEP-KYJSFNMBSA-N 340.471 2.932 0 30 EFAC biogenic,in-vitro CC(C)(C)OC(=O)NCCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C 219159165 YFYIYQVUQNRKIP-LLVKDONJSA-N 346.424 2.659 0 30 EFAC Cn1cnc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)c1 146175 GMHXJVVWBHMBRW-UHFFFAOYSA-N 347.465 2.873 0 30 EFAC Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12 82916 LTFFUMIEGIJWTG-UHFFFAOYSA-N 333.461 2.630 0 30 EFAC Cn1cnc(S(=O)(=O)NCc2csc3ccc(Cl)cc23)c1 147975 YTOLEGCNERKHRC-UHFFFAOYSA-N 341.845 2.767 0 30 EFAC COc1ncc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)s1 876719441 LROJRQFDKJBBDT-UHFFFAOYSA-N 341.477 2.983 0 30 EFAC COC(=O)[C@H]1CCN(Cc2ccccc2)CCN1Cc1ccccc1 21992954 JKGMIJHTNLUOGZ-HXUWFJFHSA-N 338.451 2.936 0 30 EFAC Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)O)cs1 37461792 SQGWOBDUXQBFJO-UHFFFAOYSA-N 346.817 2.533 0 30 EFAC O=C(O)c1cc(-c2ccc(F)cc2F)ccc1OP(=O)(O)O 2387157 PBINCWMWAIMYCR-UHFFFAOYSA-N 330.179 2.802 0 30 EFAC in-vitro Cn1nc(-c2ccccc2)cc1NC(=O)[C@@H]1COc2ccccc2O1 168371 GXFYSLBKXWXXLG-KRWDZBQOSA-N 335.363 2.866 0 30 EFAC Cc1ccccc1[C@@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1 4241771 KYHFHVGCLGBYNZ-HNNXBMFYSA-N 334.416 2.673 0 30 EFAC C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O 5832614 RVKFQAJIXCZXQY-CBZIJGRNSA-N 349.452 2.694 0 30 EFAC in-vivo CCC1(CC)C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 5509021 RMGTWDQPJXJMOE-UHFFFAOYSA-N 339.189 2.838 0 30 EFAC COC(=O)c1ccc(-c2cn3cc(Br)cnc3n2)cc1 39325746 IBYVUIAGPODBIT-UHFFFAOYSA-N 332.157 2.945 0 30 EFAC O=S(=O)(NNc1ncnc2ccsc12)c1ccc(Cl)cc1 117220 UOJFOHRTZHSZTI-UHFFFAOYSA-N 340.817 2.650 0 30 EFAC CC(=O)[C@@]1(O)CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 96332097 DTYQFBITLYZHTR-ZJKGHYPUSA-N 346.467 2.953 0 30 EFAC COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1 6018466 DWZAJFZEYZIHPO-UHFFFAOYSA-N 344.319 2.897 0 30 EFAC biogenic,in-vitro COC(=O)[C@@]1(N2C(=O)C3=C(CCCC3)C2=O)[C@@H](C=C(C)C)C1(C)C 205287065 GBQCLWHHWGQOTM-LIRRHRJNSA-N 331.412 2.760 0 30 EFAC COC(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1N 94988 OSWXRGHMXRQALH-UHFFFAOYSA-N 331.802 2.603 0 30 EFAC CN(c1c2c(nn1C)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 92464 KXOVAQVQDKJWMI-UHFFFAOYSA-N 339.848 2.777 0 30 EFAC CCOC(=O)NC(=S)Nc1ccc(Br)cc1C(=O)O 116063354 OZJLGIVNMFKHRW-UHFFFAOYSA-N 347.190 2.590 0 30 EFAC COCCCN1CCC[C@@]2(CCc3cc(C(=O)OC)ccc3C2)C1=O 585164101 DYHRUWCMFDRIQB-FQEVSTJZSA-N 345.439 2.607 0 30 EFAC Cc1ccc(CNS(=O)(=O)C=Cc2ccc3c(c2)OCO3)cc1 2265271908 DJYGYJZNSZPICF-UHFFFAOYSA-N 331.393 2.814 0 30 EFAC CCCCCCCCCC[C@@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O 71756187 DQIHPEKINXOMBM-BLLLJJGKSA-N 332.393 2.508 0 30 EFAC COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1cnccn1 2265279748 JWIKVLGOWJLORG-UHFFFAOYSA-N 329.337 2.601 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@]2(CCNC2=O)[C@@H](c2ccccc2)C1 503853218 UPKUXSMKUJHWGP-DNVCBOLYSA-N 330.428 2.917 0 30 EFAC CC(C)(C)OC(=O)N1CCC(c2nc(CC(=O)O)cs2)CC1 32233342 YCZNQXSVPPHJCS-UHFFFAOYSA-N 326.418 2.885 0 30 EFAC Cc1c(O)c(C(=O)C=CN(C)C)cc2c3c(c(=O)oc12)CCCC3 95904866 SNSAJBQOBGWGMW-UHFFFAOYSA-N 327.380 2.944 0 30 EFAC CC1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)O[C@](C)([C@H](O)CO)CC[C@@H]12 257725052 YWTBYYFVZRIQQE-QLVFJVLCSA-N 340.504 2.881 0 30 EFAC COC(=O)[C@@H]1SCCN1C(=O)c1cc(-c2ccccc2)oc1C 114513 NYLRZIFXAZYBGJ-INIZCTEOSA-N 331.393 2.943 0 30 EFAC COc1cc(OC)cc(C(C)(C)OC(=O)N2CCC[C@H]2C(=O)O)c1 4336685 XGGDULUZRWOILB-AWEZNQCLSA-N 337.372 2.625 0 30 EFAC O=C(O)CCCNC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21 250526363 GZCFGVXBUYHYKW-QGZVFWFLSA-N 340.379 2.989 0 30 EFAC CCOC(=O)[C@@]1(CC(F)F)CN(Cc2ccccc2)CCC1=O 15042454 BTTAIUJHCWZCRA-KRWDZBQOSA-N 325.355 2.666 0 30 EFAC O=C(N[C@H]1C[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 4334797 UJTXQIYINXAOAT-IRXDYDNUSA-N 340.379 2.980 0 30 EFAC CCOC(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 4991911 TXPAPGXWGNAYCX-AWEZNQCLSA-N 335.400 2.645 0 30 EFAC Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNC3)cc1 28526684 GBFYDRUIMVRLQL-UHFFFAOYSA-N 326.421 2.832 0 30 EFAC O=C(c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1 135864 YHEBZIWPXPYIAM-UHFFFAOYSA-N 337.210 2.746 0 30 EFAC O=C(Cc1ccc(CC(=O)N2CCCCC2)cc1)N1CCCCC1 32229156 JDZDMXKYWBCGRV-UHFFFAOYSA-N 328.456 2.797 0 30 EFAC COc1cc2ncnc(NCc3cccc4c3OCO4)c2cc1OC 117062 ODXPKULSXDFWFO-UHFFFAOYSA-N 339.351 2.988 0 30 EFAC CC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N 125048 JZASMZMEDRKHGU-UHFFFAOYSA-N 325.821 2.951 0 30 EFAC CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccs1 1025265 LFFMTPATFLXRGG-CABZTGNLSA-N 336.438 2.960 0 30 EFAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@@H](O)CC[C@@]21C 257427781 GPLHUXZBDZJHPV-OQUXPQPOSA-N 334.456 2.855 0 30 EFAC COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(C)C1CCCCC1 155302 BEJXLDDQXVJBPY-UHFFFAOYSA-N 329.418 2.636 0 30 EFAC CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 5159119 LQXCSIKDOISJTI-KSZLIROESA-N 349.434 2.933 0 30 EFAC endogenous,in-man O=C(c1ccco1)N1CCN(c2ncccc2C(F)(F)F)CC1 19880061 MEZXGBKSEYDLPD-UHFFFAOYSA-N 325.290 2.656 0 30 EFAC CNC(=O)N1CCN(C[C@H](C)c2ccc3cc(OC)ccc3c2)CC1 33866599 ZIMZBSOYMFJWEC-HNNXBMFYSA-N 341.455 2.909 0 30 EFAC C[C@H]1C[C@H](O)CC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1 111487167 GJFPDPNMJOCHCT-WDJAASKKSA-N 334.368 2.550 0 30 EFAC Nc1cc(Br)c(O)c2c(N)cc(Br)c(O)c12 5161612 HVZHDPROXKTWAQ-UHFFFAOYSA-N 347.994 2.940 0 30 EFAC COc1ccc([C@H]2NN=C3C4CCN(CC4)[C@@H]32)cc1Br 20421356 OXZCSRTTWNFVOQ-CABCVRRESA-N 336.233 2.552 0 30 EFAC Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2 147925 MCEIQQALINQHMV-UHFFFAOYSA-N 347.390 2.653 0 30 EFAC CN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@@H]1c1ccccc1 93520 LDUZEERSZDZCMD-NSHDSACASA-N 330.413 2.975 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2=O)[C@@H](c2ccccc2)C1 503853017 UPKUXSMKUJHWGP-BEFAXECRSA-N 330.428 2.917 0 30 EFAC CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]21 307034125 MMBTYHLAANACEW-CVEARBPZSA-N 330.428 2.697 0 30 EFAC Cn1nc(C2CC2)cc1NC(=O)C[C@H](CC(=O)O)c1ccccc1 152789 FTOSQWOFUTXEBS-CQSZACIVSA-N 327.384 2.885 0 30 EFAC CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H](C(=O)O)C1 309964466 CUWBJJWZOWXYHL-OLZOCXBDSA-N 327.327 3.000 0 30 EFAC COc1c(OC)c(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC 13130041 TYZXGIOTNSBKDB-UHFFFAOYSA-N 344.319 2.897 0 30 EFAC biogenic Cc1nn(-c2ccccc2)nc1C(=O)Nc1nnc(C2CC2)s1 90992 SPEKOEPHAAXXPG-UHFFFAOYSA-N 326.385 2.557 0 30 EFAC CC(C)(C)OC(=O)N1CCC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]21 307034126 MMBTYHLAANACEW-HOTGVXAUSA-N 330.428 2.697 0 30 EFAC O=C(O)CSCC(=O)NCc1csc2ccc(Cl)cc12 4324910 MRGLPTSKCNOOIH-UHFFFAOYSA-N 329.830 2.989 0 30 EFAC COc1ccc(C(=O)NCCCOc2cccc(NC(C)=O)c2)cc1 4324719 WNPKVCWSQGZTLY-UHFFFAOYSA-N 342.395 2.853 0 30 EFAC Cc1nn(-c2ccccc2)nc1CNC(=O)C1=Cc2ccccc2OC1 131698 UTUCSKGYSOVHCY-UHFFFAOYSA-N 346.390 2.668 0 30 EFAC CC(=O)c1ccccc1N1C(=O)C[C@H](Sc2ccccc2N)C1=O 100393996 ZBSOGRFJHPSMSY-INIZCTEOSA-N 340.404 2.896 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@]2(CCCCN2C(=O)C(F)(F)F)C1 95937457 BFKZZPCIJCYQDM-CQSZACIVSA-N 336.354 2.941 0 30 EFAC CN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@H]1c1ccccc1 93513 LDUZEERSZDZCMD-LLVKDONJSA-N 330.413 2.975 0 30 EFAC COC(=O)c1ccc(COC(=O)c2ccc(C(=O)OC)cc2)cc1 5997525 ITTJRGPCQAAFGL-UHFFFAOYSA-N 328.320 2.617 0 30 EFAC CCOC(=O)C(F)(F)Oc1cccc(I)c1 84193550 ZAFJIBCFMZIJGL-UHFFFAOYSA-N 342.079 2.826 0 30 EFAC Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)c2ccccc2)CC1 110174 ZOFQUIGMZQRXFY-UHFFFAOYSA-N 348.424 2.575 0 30 EFAC COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 149502504 YLKLDIVHRLJXGR-NQERJWCQSA-N 337.419 2.902 0 30 EFAC O=C(O)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 16697678 IMDSBCGXPMSCCM-MRXNPFEDSA-N 338.425 2.608 0 30 EFAC CCOC(=O)c1nn2cccc(C(F)(F)F)c2c1C(=O)OCC 953019503 KPDIRBOZLFMQHX-UHFFFAOYSA-N 330.262 2.707 0 30 EFAC COc1ccccc1-c1nn(-c2cccc(C(F)(F)F)n2)c(=O)o1 78277 OYWGGRGVKAVRDJ-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC O=C(Cc1ccc(I)cc1)N1CCCCC1 191983818 KVHMCPJBJRPHNQ-UHFFFAOYSA-N 329.181 2.846 0 30 EFAC CC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccccc3N)C2=O)cc1 100395419 XOLKESJIKNDBKA-INIZCTEOSA-N 340.404 2.896 0 30 EFAC Cc1nnsc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 158501 HQSCBWOIEVBPQW-UHFFFAOYSA-N 337.832 2.624 0 30 EFAC COC(=O)c1scc(C)c1S(=O)(=O)Nc1ccc(C)cc1 82101 ZZOLOCQBEIWIFU-UHFFFAOYSA-N 325.411 2.952 0 30 EFAC COc1cc2nc(NC(=O)c3cccs3)sc(=O)c2cc1OC 119554 YISQPWXNFCQTHQ-UHFFFAOYSA-N 348.405 2.988 0 30 EFAC O=C(O)CC1(CC(=O)Nc2ccccc2N2CCOCC2)CCCC1 153624 ZEDGWSVJZFFNJQ-UHFFFAOYSA-N 346.427 2.887 0 30 EFAC COc1ccc(OC[C@@H](O)CNC(=O)Nc2cc(C)cc(C)c2)cc1 151751 QRZPXOWQZGFRIK-INIZCTEOSA-N 344.411 2.873 0 30 EFAC CN1CCN(C(=O)c2cc3cc(Br)ccc3cc2O)CC1 33637829 OVZQBAGTOKVHFA-UHFFFAOYSA-N 349.228 2.696 0 30 EFAC C=CC(=O)OCC1(CC)COC2(CC(C)(C)NC(C)(C)C2)OC1 59451193 CPHVKUYLZDFLAT-UHFFFAOYSA-N 325.449 2.796 0 30 EFAC O=C(O)COCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 100803 HPEBGAMIDSNIGQ-UHFFFAOYSA-N 345.195 2.764 0 30 EFAC O=C(Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)c(Cl)c1 88945 YZZFHSTUZKUQEV-UHFFFAOYSA-N 340.214 2.853 0 30 EFAC O[C@H]1[C@H](n2cc(-c3ccc(F)cc3)nn2)CC[C@]12CC=CCOC2 725712301 YPMLHLRNGWJDSK-SQNIBIBYSA-N 329.375 2.743 0 30 EFAC COc1ccc(NN=C(C)C(=NO)C(=O)Nc2ccccc2)cc1 254739890 BPGGDJJSBCFUIK-UHFFFAOYSA-N 326.356 2.952 0 30 EFAC CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1 8212187 PVKZXRTUXLIDFM-UHFFFAOYSA-N 332.429 2.761 0 30 EFAC CCOC(=O)CN1C(=O)C(C)(C)c2cc(Br)ccc21 95616872 FHTHZLSHTMURBU-UHFFFAOYSA-N 326.190 2.636 0 30 EFAC CCOC(=O)CSc1sc(C(=O)OCC)c2c1[C@H](O)CCC2 125501 GSZRACNHZFOBOF-SNVBAGLBSA-N 344.454 2.950 0 30 EFAC CSC1=N/C(=C\N(C)C)C(=O)N1CCOc1ccc(Cl)cc1 77039 RRHWWUGIHFWYEG-RAXLEYEMSA-N 339.848 2.683 0 30 EFAC O=C1Oc2ccc(Br)cc2C[C@H]1C(=O)N1CCCCC1 83909 GZXGESHIZMRFQA-LBPRGKRZSA-N 338.201 2.539 0 30 EFAC O=C(c1cn[nH]c1)c1cc(Br)cc(Br)c1O 90470090 ZPZMRQHEHWZTER-UHFFFAOYSA-N 345.978 2.871 0 30 EFAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1snnc1C)CC2 151259 RCCPRWNFLDLOOB-SNVBAGLBSA-N 333.413 2.623 0 30 EFAC CNC(=O)c1ccccc1[S@](=O)c1ccc(Cl)cc1C(=O)O 134007 NSWZJOYOMIMWGY-JOCHJYFZSA-N 337.784 2.565 0 30 EFAC COc1cc2cc(c1O)-c1cc(ccc1O)C[C@H](O)[C@@H](O)CCCC2 40423145 ZABHYVQENRBSDL-ROUUACIJSA-N 344.407 2.764 0 30 EFAC biogenic CC(=O)Nc1cccc(-n2nnc(SCc3ccccc3)n2)c1 4324682 ANFRNGBKIUAZLH-UHFFFAOYSA-N 325.397 2.913 0 30 EFAC O=C(NCc1ccccc1-n1cccn1)c1cccc2nsnc12 12340966 VDBRAAAHVYAPIC-UHFFFAOYSA-N 335.392 2.807 0 30 EFAC c1ccc([C@H]2OC[C@@H]3N[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1 65740128 TZZNORDFNLLOEI-YDETXVTLSA-N 339.391 2.555 0 30 EFAC biogenic,in-vitro COc1ccc(Cl)cc1S(=O)(=O)CCCN1CCCCC1 33868460 WSGSDEIIQUJNFP-UHFFFAOYSA-N 331.865 2.998 0 30 EFAC COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1 10466 KRZXDTYOZAQOGL-UHFFFAOYSA-N 336.395 2.819 0 30 EFAC COC(=O)c1ccc(F)cc1N1CCN(C(=O)OC(C)(C)C)CC1 607716099 PHKTXRNDMSBZBI-UHFFFAOYSA-N 338.379 2.669 0 30 EFAC CC(C)(C)OC(=O)N1CCC=C(B(O)OC(C)(C)C(C)(C)O)CC1 605705746 XPWOMZRZZXDOJW-UHFFFAOYSA-N 341.257 2.530 0 30 EFAC COC(=O)CCCOc1cc(N)c(C=O)cc1OCc1ccccc1 1565503640 MIUFPDJAQIQEAA-UHFFFAOYSA-N 343.379 2.992 0 30 EFAC COc1ccc(-n2nnnc2-c2cnn(-c3ccccc3)c2C)cc1 68645 BMMRIVWZUSTUGU-UHFFFAOYSA-N 332.367 2.832 0 30 EFAC O=S(=O)(Cc1ccc2nonc2c1)c1ccc(C(F)(F)F)cn1 168953 YEGXTONEGCAZPR-UHFFFAOYSA-N 343.286 2.611 0 30 EFAC CCOC(=O)c1cc(F)c(F)c(I)c1F 2585502 MVLZYHDOLNPPNJ-UHFFFAOYSA-N 330.043 2.885 0 30 EFAC O=S(=O)(CCN1CCC(n2cccc2)CC1)c1ccc(F)cc1 63598820 PPYMYIFPJXFAIX-UHFFFAOYSA-N 336.432 2.738 0 30 EFAC NC(=O)N1c2ccccc2C=C(OS(=O)(=O)O)c2ccccc21 44136578 XZWZPMSCRUKWML-UHFFFAOYSA-N 332.337 2.534 0 30 EFAC in-vitro COC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C 44137562 AXXKODYHGLJTHX-CABCVRRESA-N 335.400 2.754 0 30 EFAC Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)CO2 1362062 OZXUEPNHIUGBDI-UHFFFAOYSA-N 336.391 2.700 0 30 EFAC COc1cc(N2C(=O)CC3(CCCC3)CC2=O)cc(OC)c1OC 3139104 XRVURHPVZSWLML-UHFFFAOYSA-N 333.384 2.926 0 30 EFAC COc1ccccc1N1CCN(C[C@@H](C)Nc2ccccn2)CC1 20458785 NXKQOUCHOUPANB-MRXNPFEDSA-N 326.444 2.713 0 30 EFAC O=C(O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12 2009614 OSBPZONQNBPENH-UHFFFAOYSA-N 337.257 2.903 0 30 EFAC CCOC(=O)CSc1nnc(-c2ccc3ncccc3c2)n1C 171492 YMFXOZXSNCHDSC-UHFFFAOYSA-N 328.397 2.686 0 30 EFAC O=C(Nc1ccc(N2CCOCC2=O)cc1)OCc1ccccc1 41378810 GNEOLGPJVCVBRF-UHFFFAOYSA-N 326.352 2.799 0 30 EFAC O[C@@H](CN1CCN(Cc2c(F)cccc2Cl)CC1)C(F)(F)F 20223668 DQACCCBQQCGFII-ZDUSSCGKSA-N 340.748 2.520 0 30 EFAC CCOC(=O)c1csc(Cn2nc(C)c(Br)c2C)n1 125978 GBDODZKSKIFBTC-UHFFFAOYSA-N 344.234 2.944 0 30 EFAC O=[S@@](Cc1ccc2nonc2c1)c1ccc(C(F)(F)F)cn1 4640695 UXFQUJDMMQLJAI-JOCHJYFZSA-N 327.287 2.944 0 30 EFAC O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1nccs1 82162552 VOFZDXGJLWXINF-UHFFFAOYSA-N 331.243 2.606 0 30 EFAC CC(=O)Nc1c(OC(C)=O)c(OC(C)=O)c(-c2ccccc2)n1C 198670527 TZDWIZCWLXXSLI-UHFFFAOYSA-N 330.340 2.501 0 30 EFAC CCOC(=O)CNC(=O)c1cccnc1Oc1ccc(Cl)cc1 2155519 VQENMPXIFJASQX-UHFFFAOYSA-N 334.759 2.820 0 30 EFAC Cc1nn(C)c2ncc3c(=O)n(Cc4ccccc4Cl)n(C)c3c12 170690 XVBFQRPZTBMNIX-UHFFFAOYSA-N 341.802 2.632 0 30 EFAC CSc1nsc(SC)c1C(=O)NC(=O)Nc1cc(C)on1 2147828 YKDYMUXTIXFSAV-UHFFFAOYSA-N 344.443 2.845 0 30 EFAC CCN(CC)C(=O)N[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 4245704 JOAHPSVPXZTVEP-UWWQBHOKSA-N 340.471 2.932 0 30 EFAC biogenic CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N21 15219800 LQXCSIKDOISJTI-KZNAEPCWSA-N 349.434 2.933 0 30 EFAC endogenous,in-man O=C(c1ccco1)N1CCN(c2c(Cl)cncc2Cl)CC1 20230331 CLRSGFHBLTXEFD-UHFFFAOYSA-N 326.183 2.944 0 30 EFAC O=C(OCc1ccccc1)N1CC[C@@H](c2ccc(O)cc2)[C@@H](O)C1 85473507 WRWYZNWALCDECC-ROUUACIJSA-N 327.380 2.879 0 30 EFAC CS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)=N[C@H]2CF)cc1 33997248 AMZCJDBNQOWJJF-JKSUJKDBSA-N 333.384 2.946 0 30 EFAC COc1ccc(OC[C@@H](O)CNC(=O)c2sccc2Cl)cc1 151564 IEMGQVODNRBIDV-JTQLQIEISA-N 341.816 2.580 0 30 EFAC O=C(Oc1cc(Cl)cc(Cl)c1)c1cnc2n(c1=O)CCS2 107299 SAYBIARKPHEHHG-UHFFFAOYSA-N 343.191 2.875 0 30 EFAC COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)Cl 14767861 JDYJPQNEOXWJQN-CYBMUJFWSA-N 326.776 2.731 0 30 EFAC biogenic COc1ccc(CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1 22050974 TZQSEGYIJAOXAW-INIZCTEOSA-N 325.364 2.828 0 30 EFAC in-vitro COc1ccc(S(=O)(=O)n2cc(C=O)c3cc(OC)ccc32)cc1 90547929 SDBROVTUPVJMEY-UHFFFAOYSA-N 345.376 2.708 0 30 EFAC COc1ccc(OC(=O)c2ccc(OC)c(OC)c2OC)cc1OC 139669126 LDCMFZIDVAWOPU-UHFFFAOYSA-N 348.351 2.949 0 30 EFAC COc1ccc(NN=C(C=NO)C(=O)c2ccc(OC)cc2)cc1 254415000 KYKMZUXBBDSRCP-UHFFFAOYSA-N 327.340 2.815 0 30 EFAC COC(=O)c1cnc(SCC(=O)Nc2cccc(Cl)c2)n1C 149844 RSPVODHZJQMJQC-UHFFFAOYSA-N 339.804 2.591 0 30 EFAC CCOC(=O)CN1C(=O)/C(=C\c2ccc(C)o2)N=C1c1ccccc1 4335463 URBNNUVCJIRBTN-LFIBNONCSA-N 338.363 2.781 0 30 EFAC CNc1ccc([C@@H]2CCn3c2nc2ccccc2c3=O)cc1C(=O)OC 900141 FZKRWTVMKFSFSG-ZDUSSCGKSA-N 349.390 2.760 0 30 EFAC biogenic,in-vitro COc1ccc(OCCNC(=O)c2cccc3nsnc23)cc1 12340947 FVBXOLKFJOTYGL-UHFFFAOYSA-N 329.381 2.509 0 30 EFAC O=C(CSCCS(=O)(=O)c1ccccc1)Nc1ccccc1 4344806 OZRABGWAIOWCGJ-UHFFFAOYSA-N 335.450 2.832 0 30 EFAC O=S(=O)(CCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 165213 HICQIUFRVIGODC-UHFFFAOYSA-N 344.841 2.588 0 30 EFAC Cc1nc(Br)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1 1535641982 WADTWUXPQMRIBO-UHFFFAOYSA-N 345.241 2.921 0 30 EFAC OCCN1CCN(CCCCc2c3c(cc4c2CCC4)CCC3)CC1 33884329 DQUCHUWRRKJLED-UHFFFAOYSA-N 342.527 2.597 0 30 EFAC CC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc1 99180 XOLKESJIKNDBKA-MRXNPFEDSA-N 340.404 2.896 0 30 EFAC CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(C)cc1 3078881 WYZXEBKBGLVBTK-UHFFFAOYSA-N 330.409 2.834 0 30 EFAC O=C(O)c1cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1 144753054 XVJSFQJMJQNVGO-UHFFFAOYSA-N 332.224 2.566 0 30 EFAC CC(=O)c1ccccc1N1C(=O)C[C@@H](Sc2ccccc2N)C1=O 102020 ZBSOGRFJHPSMSY-MRXNPFEDSA-N 340.404 2.896 0 30 EFAC COC(=O)[C@](C)(Cc1ccc(OC)cc1)NC(=O)c1ccccc1 44019259 LQQDNGJQNODLOJ-IBGZPJMESA-N 327.380 2.599 0 30 EFAC O=C(O)c1cc(I)ccc1N1CCCCC1 86684939 IEIDVXRDWPWNJP-UHFFFAOYSA-N 331.153 2.980 0 30 EFAC CCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1 4363799 LMYBKLQQMBEVLM-UHFFFAOYSA-N 339.413 2.898 0 30 EFAC CCO[C@H](C)C(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 5861072 ZNLDYXKYFZGUTQ-MRVPVSSYSA-N 345.182 2.714 0 30 EFAC CCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 71756188 DQIHPEKINXOMBM-LRDDRELGSA-N 332.393 2.508 0 30 EFAC CC(C)(C)S(=O)(=O)C(C#N)=NNc1ccc(Br)cc1 254507491 TWLPFTNJDKNMGC-UHFFFAOYSA-N 344.234 2.911 0 30 EFAC O=Cc1sc(-c2sc(C=O)c3c2OCCO3)c2c1OCCO2 39953776 URGHWHMUSCLDJO-UHFFFAOYSA-N 338.362 2.644 0 30 EFAC C=C1C(=O)[C@H]2C[C@H]1CCC(=O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]2O 223718482 PRVSADISKZRNNT-ZHXRYWABSA-N 334.456 2.665 0 30 EFAC CN(C)CCCNC(=O)c1c(F)cccc1NC(=O)c1cccs1 3128803 QXQWYKYMIRVKTG-UHFFFAOYSA-N 349.431 2.821 0 30 EFAC CCOC(=O)C(F)(F)Oc1ccc(I)cc1 84193551 RYVJOPUHWCJQRR-UHFFFAOYSA-N 342.079 2.826 0 30 EFAC O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc2c(c1)OCCO2 70300 RFYBRIMOFNHIRY-UHFFFAOYSA-N 338.315 2.695 0 30 EFAC CS(=O)(=O)c1ccc([C@H](C[C@@H]2CCCC2=O)C(=O)O)cc1Cl 16697440 PGXGGUSHFUXQHF-QWRGUYRKSA-N 344.816 2.671 0 30 EFAC COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 59585336 BDXRUKJNBZEKDB-UHFFFAOYSA-N 338.379 2.669 0 30 EFAC CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N 158219 VERYOEOUKLEWHD-UHFFFAOYSA-N 342.417 2.904 0 30 EFAC O=C(CCc1nc(-c2ccccn2)no1)NCc1ccc(F)cc1 155548 KRHCXCZFCSDHRX-UHFFFAOYSA-N 326.331 2.520 0 30 EFAC CN1CCC2(CC1)C[C@@H](N)c1cc(C(=O)OC(C)(C)C)ccc1O2 95616880 KEVGIJWHXVPNFN-OAHLLOKOSA-N 332.444 2.889 0 30 EFAC CSc1nnc(SC)n1CCNC(=O)c1cccc(Cl)c1 93107 ZDXAKOBMJCOHLH-UHFFFAOYSA-N 342.877 2.805 0 30 EFAC CCOC(=O)C(C#N)=CN1CCN(c2cc(Cl)ccc2C)CC1 5250265 BIENBBGGXZBZMV-UHFFFAOYSA-N 333.819 2.741 0 30 EFAC Cc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1 160072 WDMYGPHLBYGPRO-UHFFFAOYSA-N 339.790 2.726 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 307474888 XKKJCBQUOXEBOD-IAGOWNOFSA-N 332.444 2.897 0 30 EFAC O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(-c2csnn2)cc1 247343467 AWLRBTDNJSFRDF-UOVKNHIHSA-N 341.392 2.667 0 30 EFAC O=C(c1cccc2nsnc12)N1CCN(c2ccc(F)cc2)CC1 12366644 FCSPUROANCQSDY-UHFFFAOYSA-N 342.399 2.793 0 30 EFAC C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O 5412728 QPLSCFLMIOADPA-RQJZHBNNSA-N 344.363 2.875 0 30 EFAC biogenic,in-vitro COc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1 4968026 GIZMVAXPYBQOQR-UHFFFAOYSA-N 346.394 2.890 0 30 EFAC O=C(O)/C=C1\CN([C@@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1S 34560666 ZWUQVNSJSJHFPS-FMUPAYBXSA-N 349.427 2.861 0 30 EFAC COC(=O)c1cccc(OC)c1-c1c(OC)cccc1C(=O)OC 5064432 AWZIUZBNCBHQTI-UHFFFAOYSA-N 330.336 2.944 0 30 EFAC CC(C)(C)OC(=O)N[C@@H]1CC(=O)CO[C@H]1c1cc(F)ccc1F 207418896 OTCULXVRRSCLLI-KGLIPLIRSA-N 327.327 2.889 0 30 EFAC NC(=O)C1(C(=O)N(c2ccccc2F)c2cc(O)ccc2F)CC1 514265013 XPKHHCXRMMXIRM-UHFFFAOYSA-N 332.306 2.601 0 30 EFAC COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2 725238282 NJVHOJPQAYGVQU-UHFFFAOYSA-N 343.335 2.705 0 30 EFAC O=C(O)CC1(CC(=O)NC[C@H]2COc3ccccc3O2)CCCCC1 129712 LWLSPMSVSSZEBX-AWEZNQCLSA-N 347.411 2.758 0 30 EFAC O=C(OCc1ccc2c(c1)OCO2)OCc1ccc2c(c1)OCO2 75273 AFQXBCHMBKFFBZ-UHFFFAOYSA-N 330.292 2.997 0 30 EFAC CN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 6199116 SMDDYIGOBXBECR-UHFFFAOYSA-N 333.384 2.885 0 30 EFAC CCOC(=O)NC(=S)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1 172783 XFBJJTZKXGJJMI-VXGBXAGGSA-N 337.445 2.743 0 30 EFAC Cc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21 171185 OZIWLKCAAOXDLA-UHFFFAOYSA-N 346.390 2.541 0 30 EFAC COc1ccc2c(c1)N1CCN(C)C[C@H]1CN=C2c1cccs1 33891634 SFQDCUZFKUPZFC-CYBMUJFWSA-N 327.453 2.728 0 30 EFAC CC(C)(C)OC(=O)N1CCCN(C(=S)Nc2cccnc2)CC1 66480 ZOUZVMDSUDWJSC-UHFFFAOYSA-N 336.461 2.721 0 30 EFAC Cc1nc(C(F)(F)F)ccc1C(=O)NCCNC(=O)OC(C)(C)C 4299534 BRGHTSXZCPEVQX-UHFFFAOYSA-N 347.337 2.663 0 30 EFAC CCN1CCC[C@@H]1CNC(=O)c1sc2ccc(N)cc2c1OC 38652691 UHEUKUYSNYXGJO-GFCCVEGCSA-N 333.457 2.706 0 30 EFAC COc1ccc2c(c1)N1CCN(C)C[C@@H]1CN=C2c1cccs1 256444396 SFQDCUZFKUPZFC-ZDUSSCGKSA-N 327.453 2.728 0 30 EFAC COc1ccc(OC[C@H](O)CNC(=O)Nc2cc(C)cc(C)c2)cc1 151755 QRZPXOWQZGFRIK-MRXNPFEDSA-N 344.411 2.873 0 30 EFAC Cc1cc(-c2onc(C)c2C(=O)NC(=O)Nc2ccccc2)no1 122752 HFCXHUFEQQOIBQ-UHFFFAOYSA-N 326.312 2.908 0 30 EFAC CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2 146697 QVROUTAOYQELAM-UHFFFAOYSA-N 339.461 2.833 0 30 EFAC CCOC(=O)CSc1ccc(C(=O)O)c2c(C(=O)O)cccc12 70647 GRSZLZQSCUBIMG-UHFFFAOYSA-N 334.349 2.891 0 30 EFAC O=C(OCC1CC1)c1cnc(N2CCSCC2)nc1C(F)(F)F 82492 MEWIZEFWFWTIKY-UHFFFAOYSA-N 347.362 2.615 0 30 EFAC COC(=O)[C@@H](C)Sc1nc(C(=O)C(F)(F)F)c2ccccn12 2154512 NJHKOJMVLLSFNT-SSDOTTSWSA-N 332.303 2.733 0 30 EFAC Cn1nc(-c2ccccc2)cc1NC(=O)[C@H]1COc2ccccc2O1 168367 GXFYSLBKXWXXLG-QGZVFWFLSA-N 335.363 2.866 0 30 EFAC COc1nc(CCC(=O)O)c(Br)cc1Br 72233058 KXWAHQAAXLEUBL-UHFFFAOYSA-N 338.983 2.632 0 30 EFAC Cc1ccc(-c2nc3ccc(C(=O)O)cn3c2CC(=O)N(C)C)cc1 22067506 RFUGIBAONXDHRM-UHFFFAOYSA-N 337.379 2.639 0 30 EFAC in-vitro CCOC(=O)[C@@H](C)N(c1ccccc1)S(=O)(=O)c1ccccc1 33948748 PCLYWKOLADQROM-CQSZACIVSA-N 333.409 2.834 0 30 EFAC CN(C)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 171119 DRNRNFJROUHJOV-UHFFFAOYSA-N 326.321 2.672 0 30 EFAC CCCc1cnc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1 156241 XNNSUSCUNYRUBH-UHFFFAOYSA-N 343.406 2.922 0 30 EFAC COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1 96190 OGHYMDXMHRXLSZ-UHFFFAOYSA-N 327.427 2.898 0 30 EFAC [O-][n+]1c(Br)cc(Br)cc1Br 35653833 ZRJWVDPFQQNDSX-UHFFFAOYSA-N 331.789 2.608 0 30 EFAC CC(C)(C)OC(=O)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 309685605 GTDSAKXEUNWFCR-UHFFFAOYSA-N 331.409 2.563 0 30 EFAC CCOC(=O)NC(=S)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1 172784 XFBJJTZKXGJJMI-RYUDHWBXSA-N 337.445 2.743 0 30 EFAC CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 5821311 FBQIPWVDKIXRLF-SFHVURJKSA-N 340.423 2.650 0 30 EFAC O=C(O)CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 5161786 VSQYJUFDGJFASD-UHFFFAOYSA-N 339.273 2.658 0 30 EFAC CCN(CC)CCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 4322861 FKJXAMHPVJWMDB-UHFFFAOYSA-N 326.506 2.849 0 30 EFAC OC1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1 143657325 HDOVZHIPYJJRKE-UHFFFAOYSA-N 325.456 2.982 0 30 EFAC COc1ccc(OC)c(NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)c1 4344538 RHFCMLPRELMISA-STQMWFEESA-N 348.443 2.973 0 30 EFAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1cccs1 4325171 PQBFGYKQERZEKB-UHFFFAOYSA-N 339.442 2.951 0 30 EFAC C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO 96030301 BVAYTJBBDODANA-LLLQWQLGSA-N 344.451 2.587 0 30 EFAC in-vitro NC[C@@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 95642109 KFTIWTZNUIHWOG-CQSZACIVSA-N 338.407 2.595 0 30 EFAC Cc1cn(CC(=O)N2CC[C@H](C(F)(F)F)[C@@H](N)C2)c2ccccc12 1646793210 ZMCLQVVYTFXQJL-KBPBESRZSA-N 339.361 2.688 0 30 EFAC CCOC(=O)c1csc(CS(=O)(=O)Cc2ccc(F)cc2)n1 120723 OVJAILTVLGTBLT-UHFFFAOYSA-N 343.401 2.574 0 30 EFAC CC(C)(C)OC(=O)NCC1(C(=O)O)CCN(Cc2ccccc2)CC1 309688533 SDPCEEBHHWDXFL-UHFFFAOYSA-N 348.443 2.878 0 30 EFAC O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1OCCCO2 130150 DNJYJILQCIDAFV-UHFFFAOYSA-N 327.336 2.507 0 30 EFAC N=c1nc(OCc2cc(Br)cs2)c2cc[nH]c2[nH]1 607717275 PPBRJXMSTZRJGE-UHFFFAOYSA-N 325.191 2.773 0 30 EFAC Cc1nc(S(=O)(=O)NCc2ccc(-c3cccs3)cc2)cn1C 1034870 FACOKZHFCKQXOI-UHFFFAOYSA-N 347.465 2.936 0 30 EFAC CCn1c(C=C2C(=O)N(C)c3ccccc32)nc2ccccc2c1=O 13123069 SOBQACHTACGHKY-UHFFFAOYSA-N 331.375 2.933 0 30 EFAC COc1ccc(S(=O)(=O)N=[S@@](C)(=O)c2ccc(C)cc2)cc1 13466079 AUWGGIQNPSTEAC-NRFANRHFSA-N 339.438 2.849 0 30 EFAC COc1cc2nc(NC(=O)c3ccco3)sc(=O)c2cc1OC 119530 OHNPGTLZUDWTGC-UHFFFAOYSA-N 332.337 2.519 0 30 EFAC CCOC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 120667 UWFMXXKOILQSHF-UHFFFAOYSA-N 345.829 2.947 0 30 EFAC O=S(=O)(N[C@H]1CCCc2ccccc21)c1cccc2nonc12 152650 QXWYVYXPSCMLBN-ZDUSSCGKSA-N 329.381 2.579 0 30 EFAC CN(C)C=NC(=O)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 6605532 PXWMZQZRPPTOGP-DYVFJYSZSA-N 325.368 2.847 0 30 EFAC CCn1ccnc1CN[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 216710255 AZUFNNXQZLRMQF-AWEZNQCLSA-N 334.464 2.782 0 30 EFAC CCN1CCC[C@H]1CNC(=O)c1sc2ccc(N)cc2c1OC 38652694 UHEUKUYSNYXGJO-LBPRGKRZSA-N 333.457 2.706 0 30 EFAC CC(C)(C)OC(=O)NC1CN([C@H](C(=O)O)c2cccc(Cl)c2)C1 2546295 NFFNZWQNVZUOPB-ZDUSSCGKSA-N 340.807 2.675 0 30 EFAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1snnc1C)CC2 151264 RCCPRWNFLDLOOB-JTQLQIEISA-N 333.413 2.623 0 30 EFAC O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(-c3csnn3)cc2)[C@H]2C=C[C@H]1C2 100382635 AWLRBTDNJSFRDF-GVARAGBVSA-N 341.392 2.667 0 30 EFAC O=C1OC[C@H](O)[C@@H](COCc2ccccc2)[C@@H]1c1ccc(F)cc1 607716416 XCGNEINEXQBYMU-SQNIBIBYSA-N 330.355 2.660 0 30 EFAC O=C(O)C1=C(C(=O)N[C@H]2CCCc3ccccc32)SCCS1 152241 LHFQCAHMGPGVSS-LBPRGKRZSA-N 335.450 2.956 0 30 EFAC O=C(Cc1ccccc1)NC1CCN(C(=O)c2cccs2)CC1 162882 PWQGWLMNFRSELE-UHFFFAOYSA-N 328.437 2.712 0 30 EFAC CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 19924659 BQQXRPSVROFRFL-UHFFFAOYSA-N 330.354 2.731 0 30 EFAC O=C(OCC1c2ccccc2-c2ccccc21)N1CCO[C@H](CO)C1 1435911 RHLNPNGKORBWJY-AWEZNQCLSA-N 339.391 2.629 0 30 EFAC CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C 123573 FHRJFNXWOUSYCB-UHFFFAOYSA-N 342.428 2.654 0 30 EFAC COC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C 213211257 ZZKDHJHPFRZXSJ-LLVKDONJSA-N 344.408 2.711 0 30 EFAC O=C(CSC1=NCCN1)Nc1cc(C(F)(F)F)ccc1Cl 3250246 XJHNQMLTWSMBFA-UHFFFAOYSA-N 337.754 2.990 0 30 EFAC CC(C)(C)OC(=O)NC1CN([C@@H](C(=O)O)c2ccccc2Cl)C1 299803555 XXNVDJVBRUPCBO-CYBMUJFWSA-N 340.807 2.675 0 30 EFAC COc1ccc(CCNC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc1OC 100234663 ONDPIVJNCHDCBM-SOUVJXGZSA-N 332.469 2.675 0 30 EFAC NC[C@]1(c2ccccc2)C[C@@H](NC(=O)Cc2noc3ccccc23)C1 1342755324 BHFOSXQQHWQANW-GSXCWMCISA-N 335.407 2.546 0 30 EFAC O=C(OCc1ccccc1)N1CC[C@@H](c2ccc(O)cc2)[C@H](O)C1 90715692 WRWYZNWALCDECC-ZWKOTPCHSA-N 327.380 2.879 0 30 EFAC CCCOc1cc(B(O)OC(C)(C)C(C)(C)O)c(F)cc1Cl 604934426 VMOXCAHENKCQPT-UHFFFAOYSA-N 332.608 2.522 0 30 EFAC Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1NS(C)(=O)=O 147882 MCYHABXQCJWYLE-UHFFFAOYSA-N 340.351 2.897 0 30 EFAC CCOC(=O)C=CCOc1c(C=O)cc(Br)cc1OC 2265279281 CFIWUPFXVIADNZ-UHFFFAOYSA-N 343.173 2.768 0 30 EFAC CCOC(=O)[C@H](C)N(c1ccccc1)S(=O)(=O)c1ccccc1 33948749 PCLYWKOLADQROM-AWEZNQCLSA-N 333.409 2.834 0 30 EFAC COC(=O)c1cc(I)c(OC(F)F)cc1C 382677660 YYWUUZCRQUHODR-UHFFFAOYSA-N 342.079 2.988 0 30 EFAC in-vitro O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)cc2c1OCOC2 4334781 YONSEYNXEGQVNN-UHFFFAOYSA-N 331.299 2.716 0 30 EFAC Cn1cc(I)c2c(Br)ccnc21 206415629 GVTVWNMXASHKIZ-UHFFFAOYSA-N 336.958 2.940 0 30 EFAC CC(C)(C)OC(=O)N1CC(N)(c2ccc(Br)cc2)C1 584883059 JHFNSYOYDKQVNF-UHFFFAOYSA-N 327.222 2.854 0 30 EFAC NC(=O)C1(Nc2ccc(F)cc2)CCN(Cc2ccccc2)CC1 33605076 DICTXEPQAOBPNR-UHFFFAOYSA-N 327.403 2.758 0 30 EFAC CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@@H](O)CO)O[C@@]3(C)[C@@H](O)C[C@H]12 257725050 YWTBYYFVZRIQQE-MHAIDTMBSA-N 340.504 2.881 0 30 EFAC Cc1nc(-c2cnccn2)ncc1S(=O)(=O)c1ccc(Cl)cc1 149172 SOCOTUVDPQYOBY-UHFFFAOYSA-N 346.799 2.728 0 30 EFAC CC(C)(C)OC(=O)NCCNC(=O)c1ccc(OC(F)(F)F)cc1 3078784 OKLPYDRBBNRLAN-UHFFFAOYSA-N 348.321 2.840 0 30 EFAC COC(=O)c1cc(=O)n2c(nc3cc(C(F)(F)F)ccc32)s1 167529 UJHDWAPOCUNFDY-UHFFFAOYSA-N 328.271 2.715 0 30 EFAC CN(C[C@H](O)c1ccc(O)cc1)C(=O)Cc1cn(C)c2ccccc12 888105005 UJRLYMHLABVRAB-IBGZPJMESA-N 338.407 2.618 0 30 EFAC Cc1nn(C)c2ncc3c(=O)n(Cc4ccc(Cl)cc4)n(C)c3c12 170694 ZCKVPBBRKDKJPX-UHFFFAOYSA-N 341.802 2.632 0 30 EFAC O=S(=O)(c1cccc2nonc12)N1CCC[C@H]1c1ccc(F)cc1 105640 IDTNUZPGPRAHIY-AWEZNQCLSA-N 347.371 2.888 0 30 EFAC COC(=O)[C@H](C)Sc1nc(C(=O)C(F)(F)F)c2ccccn12 2154509 NJHKOJMVLLSFNT-ZETCQYMHSA-N 332.303 2.733 0 30 EFAC O=S(=O)(c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1 2265241346 YLEXJEPWVDBYLA-UHFFFAOYSA-N 342.464 2.706 0 30 EFAC O=C1NC(=O)/C(=C\c2ccc(OCCNc3ccccn3)cc2)S1 83324870 GFMJDJHGHVLTLE-SDNWHVSQSA-N 341.392 2.896 0 30 EFAC Cc1c(C(=O)O)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O 65735175 ALNIKEXQACPSPW-WQLSENKSSA-N 340.335 2.531 0 30 EFAC in-vitro CC(C)N(C(=O)c1cc(F)ccc1Oc1cnc[n+]([O-])c1)C(C)C 1775937650 PQXYQUDDYHTSOK-UHFFFAOYSA-N 333.363 2.905 0 30 EFAC O=C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 4382856 VLEVWKRTWXWDGW-UHFFFAOYSA-N 337.162 2.889 0 30 EFAC COC(=O)[C@H]1SCCN1C(=O)c1cc(-c2ccccc2)oc1C 114516 NYLRZIFXAZYBGJ-MRXNPFEDSA-N 331.393 2.943 0 30 EFAC O=S(=O)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1 130110 WMRASZZKCDJDLV-UHFFFAOYSA-N 339.420 2.868 0 30 EFAC Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(Cc2ccccc2)CC1 26851249 QOFXNCTZQHCZEJ-UHFFFAOYSA-N 343.427 2.659 0 30 EFAC COCc1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1 13465217 PTFUZIPDJQIGOW-UHFFFAOYSA-N 330.365 2.638 0 30 EFAC CN(C[C@@H](O)c1ccc(O)cc1)C(=O)Cc1cn(C)c2ccccc12 888105007 UJRLYMHLABVRAB-LJQANCHMSA-N 338.407 2.618 0 30 EFAC CCCCNC(=O)NS(=O)(=O)c1cc(Cl)sc1Cl 3171106 HKTOIQRXNZNKRS-UHFFFAOYSA-N 331.246 2.843 0 30 EFAC CCN1CCN(Cc2ccc(C(=O)OC)cc2C(F)(F)F)CC1 139869690 WUYNBCXKUJGCFU-UHFFFAOYSA-N 330.350 2.630 0 30 EFAC COc1cccc2c1OC[C@H](CO)[C@H]2N(C)C(=O)Nc1ccccc1 153389 MCXCZEOAQWKEHI-SUMWQHHRSA-N 342.395 2.901 0 30 EFAC CN(C)c1cccc(N(C)C)c1CNC(=O)C(Cl)(Cl)Cl 141255 PVUJTQRWXZLAQQ-UHFFFAOYSA-N 338.666 2.805 0 30 EFAC C[C@@]12C[C@@]3(C)C(=O)[C@@](C)(C[C@@](C)(C1=O)P3c1ccccc1)C2=O 2265362202 GBRRXKLKNHCNOA-VJANTYMQSA-N 328.348 2.852 0 30 EFAC Cc1cc(NC(=O)CSc2nccn2C)n(-c2ccccc2)n1 159021 YNORCNWYOVPLNU-UHFFFAOYSA-N 327.413 2.645 0 30 EFAC COC(=O)C(=CNc1ccc(OC)cc1)NC(=O)c1ccccc1 2265270104 WSXKQPJMNBRPDK-UHFFFAOYSA-N 326.352 2.552 0 30 EFAC CCOC(=O)c1c(NC(C)=O)nc(SC)n1Cc1cccs1 105769 KEBHZUMCTBDJDA-UHFFFAOYSA-N 339.442 2.850 0 30 EFAC O=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)N1 3120003 MICYDBKFFJUTBE-ZROIWOOFSA-N 342.738 2.740 0 30 EFAC C[C@@H]1CN(C)CC[C@H]1OC(=O)[C@](O)(c1ccccc1)C1CCCC1 255976772 HMOYVGUDXRQRJL-ZTNFWEORSA-N 331.456 2.948 0 30 EFAC O=C(OCc1cccc(COC(=O)c2cccnc2)n1)c1cccnc1 5162014 ILJAABCGIIKWLE-UHFFFAOYSA-N 349.346 2.586 0 30 EFAC C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O 141781349 GWUFXQIQXPASJU-KBAHPXFPSA-N 330.468 2.786 0 30 EFAC COC(=O)c1sccc1OC(=O)c1cc2ccccc2oc1=O 91282 NHJNDWVJROKFRK-UHFFFAOYSA-N 330.317 2.860 0 30 EFAC COc1ccc(C=CS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 2265271904 CUMCHZYDQXOPFT-UHFFFAOYSA-N 347.392 2.514 0 30 EFAC O=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1 151728 ZOCCRSJDSHXHOT-UHFFFAOYSA-N 327.262 2.694 0 30 EFAC CCOC(CNc1ccc2nnc(-c3ccccc3)n2n1)OCC 78859 UZBQIEKXJGAOPM-UHFFFAOYSA-N 327.388 2.602 0 30 EFAC CCN(CC)C[C@H](O)COc1c(C(C)C)ccc(C)c1C(=O)OC 2004704 YHRJYEJUZXLIEM-HNNXBMFYSA-N 337.460 2.987 0 30 EFAC COc1ccccc1N1CCN(C[C@H](C)Nc2ccccn2)CC1 20458787 NXKQOUCHOUPANB-INIZCTEOSA-N 326.444 2.713 0 30 EFAC CCC[C@@](C)(CCO)SC[C@H](NC(=O)OC(C)(C)C)C(=O)O 90416449 GHCKTWGQSRDZPF-NHYWBVRUSA-N 335.466 2.639 0 30 EFAC O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cccs1 19834517 MNOOCJMFDAWOSZ-UHFFFAOYSA-N 343.496 2.686 0 30 EFAC CCOC(CNC(=S)NC12CC3CC(CC(C3)C1)C2)OCC 4336373 YYINKLRHDGAFEB-UHFFFAOYSA-N 326.506 2.818 0 30 EFAC CCOC(=O)c1cc(I)c(N)cc1Cl 117204468 MEPSDXXBKWYBKK-UHFFFAOYSA-N 325.533 2.704 0 30 EFAC in-vitro COc1cc(C(=O)CC(=O)NC2CCCCC2)cc(OC)c1OC 3615230 DHOWHOSWMZQMPZ-UHFFFAOYSA-N 335.400 2.734 0 30 EFAC CCOC(=O)c1cnc2c(c(C)nn2C)c1NNc1ccccc1 170693 IMAGVHWLJAIFAO-UHFFFAOYSA-N 325.372 2.892 0 30 EFAC COc1c2ccoc2nc2c(OC)c(C[C@H](O)C(C)(C)O)ccc12 2564870 PUAXJJTXWBKBQA-ZDUSSCGKSA-N 331.368 2.673 0 30 EFAC biogenic CC(=O)NCCCN1CCN(c2cc(Cl)ccc2Cl)CC1 4214705 SGYVNBUUTWSSJC-UHFFFAOYSA-N 330.259 2.642 0 30 EFAC in-man Cc1nc(N2CCC2)c2c(I)csc2n1 950757530 PZACLOMKUASDDL-UHFFFAOYSA-N 331.182 2.814 0 30 EFAC CCOC(=O)N1CCC(O)(c2ccc(Br)cc2)CC1 33607014 ZHNGYEXRMKGVBY-UHFFFAOYSA-N 328.206 2.889 0 30 EFAC Nc1ccc2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1 36724634 KMFUEJHDIXKEPH-UHFFFAOYSA-N 330.391 2.877 0 30 EFAC Cc1noc(C)c1S(=O)(=O)N=[S@@](C)(=O)c1ccc(Cl)cc1 100218018 FOZJWOYPNVGHJF-FQEVSTJZSA-N 348.833 2.790 0 30 EFAC O=C(Nc1ccc(-c2csnn2)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 215701559 AWLRBTDNJSFRDF-LWWSYDQCSA-N 341.392 2.667 0 30 EFAC COC(=O)[C@@]1(N2C(=O)C3=C(CCCC3)C2=O)[C@H](C=C(C)C)C1(C)C 205287044 GBQCLWHHWGQOTM-KUHUBIRLSA-N 331.412 2.760 0 30 EFAC CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 19835118 GKRKJKAVJFQUNM-UHFFFAOYSA-N 325.412 2.665 0 30 EFAC CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1 84653142 YJHAQNMEDLAMGO-UHFFFAOYSA-N 327.409 2.507 0 30 EFAC CCOC(=O)Cc1csc(NC(=O)C(Cl)(Cl)Cl)n1 91604 SHBZGHPSVLZVJM-UHFFFAOYSA-N 331.608 2.557 0 30 EFAC CNC(=O)Oc1ccccc1OCC(=O)NCc1ccccc1Cl 3119165 XXTAJSRIOWAFAZ-UHFFFAOYSA-N 348.786 2.753 0 30 EFAC CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N21 15219795 LQXCSIKDOISJTI-KURKYZTESA-N 349.434 2.933 0 30 EFAC endogenous,in-man CCOP(=O)(OCC)C1(N)CCN(C(=O)OC(C)(C)C)CC1 2265381433 YRSLWMXWAYUIPQ-UHFFFAOYSA-N 336.369 2.938 0 30 EFAC CCCCOCCOC(=O)CCCC(=O)OCCOCCCC 33606487 BTZQCSUZZWDBIU-UHFFFAOYSA-N 332.437 2.877 0 30 EFAC CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCCC2=O)C(=O)O)cc1Cl 16697442 PGXGGUSHFUXQHF-GHMZBOCLSA-N 344.816 2.671 0 30 EFAC CCOCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl 35359101 WUKWZPSPJRYGKE-UHFFFAOYSA-N 327.185 2.502 0 30 EFAC in-vitro COc1cccc2c1OC[C@H](CO)[C@@H]2N(C)C(=O)Nc1ccccc1 153390 MCXCZEOAQWKEHI-GUYCJALGSA-N 342.395 2.901 0 30 EFAC CSc1nc(N)nc2c(Br)c(-c3ccccc3)nn12 199480719 WAQUZZAKXOSLED-UHFFFAOYSA-N 336.218 2.858 0 30 EFAC NNC(=S)Nc1c(Br)cc(F)cc1Br 13658902 LGBPKSDJFDNWML-UHFFFAOYSA-N 343.019 2.511 0 30 EFAC CCOC(=O)c1nn2cc(C(F)(F)F)ccc2c1C(=O)OCC 953019489 GIRPKWWCXOSCEX-UHFFFAOYSA-N 330.262 2.707 0 30 EFAC CN1CCC2(CC1)C[C@H](N)c1cc(C(=O)OC(C)(C)C)ccc1O2 95616881 KEVGIJWHXVPNFN-HNNXBMFYSA-N 332.444 2.889 0 30 EFAC CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 4325276 UAJYCSUKECWQFQ-UHFFFAOYSA-N 332.425 2.884 0 30 EFAC Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)O 120714 QMKIBQPBINSHEP-UHFFFAOYSA-N 331.802 2.777 0 30 EFAC CCCOc1c(OC)cc([C@@H]2CCC(=O)O2)cc1SCCO 96347770 WUGMAGKEBSQQRF-LBPRGKRZSA-N 326.414 2.947 0 30 EFAC Cn1c(=O)c(-c2nc(C(C)(C)C)cs2)cn(-c2ccccc2)c1=O 170017 RJQBMBPNLYFNQF-UHFFFAOYSA-N 341.436 2.957 0 30 EFAC Nc1ccccc1S[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1=O 97790 SFRYZHWKWITZLS-CQSZACIVSA-N 334.347 2.971 0 30 EFAC Cc1ccc2c(c1)S[C@H](C(=O)N(CCN)Cc1ccccc1)C2 1649852234 PURATOSENGLSRP-SFHVURJKSA-N 326.465 2.999 0 30 EFAC O=C1NS(=O)(=O)c2ccc(Cl)cc2Sc2ccccc21 88104 NYZUKABFXNIEMJ-UHFFFAOYSA-N 325.798 2.923 0 30 EFAC O=C(OCc1ccccc1)N1CC[C@H](c2ccc(O)cc2)[C@@H](O)C1 50888632 WRWYZNWALCDECC-MSOLQXFVSA-N 327.380 2.879 0 30 EFAC Cc1nn(CCS(=O)(=O)c2ccccc2)c(C)c1Br 126328 FCILHPHDSJKTRT-UHFFFAOYSA-N 343.246 2.736 0 30 EFAC CC(C)(C)OC(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1 66493 LWVKYWWOXWCHBX-UHFFFAOYSA-N 346.353 2.989 0 30 EFAC COC(=O)c1cc(OC)cc(C=O)c1OCc1ccc(OC)cc1 2265356049 ZENZRAURGYLDOH-UHFFFAOYSA-N 330.336 2.882 0 30 EFAC CC(=O)NC(=O)c1cccc2cccc(I)c12 134014 RCQKLSVVCABRLZ-UHFFFAOYSA-N 339.132 2.721 0 30 EFAC COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)n1 111566 JIBDFVQKAXJSKZ-UHFFFAOYSA-N 328.777 2.553 0 30 EFAC CC[C@@H]1C(=O)N(Cc2ccccc2)CC(=O)N1C(=O)OC(C)(C)C 21983327 ILFWBHCYLHUDPE-CQSZACIVSA-N 332.400 2.571 0 30 EFAC Cc1nc([C@@H](c2ccccc2)N2CCOCC2)c2c(c1O)COC2 39343989 TUJGYSXBRPOLHD-GOSISDBHSA-N 326.396 2.547 0 30 EFAC O=C(N[C@@H](C(=O)O)C1Cc2ccccc2C1)OCc1ccccc1 35965236 IUOFFQYUMLJQPJ-QGZVFWFLSA-N 325.364 2.781 0 30 EFAC Cc1nc([C@H](c2ccccc2)N2CCOCC2)c2c(c1O)COC2 39343990 TUJGYSXBRPOLHD-SFHVURJKSA-N 326.396 2.547 0 30 EFAC COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1)CC2 131129 XWQLJTKBNHJCIX-UHFFFAOYSA-N 327.380 2.668 0 30 EFAC Ic1ccnc2c1cnn2[C@@H]1CCCCO1 953065805 JKAOWJJVSMAHGJ-JTQLQIEISA-N 329.141 2.735 0 30 EFAC CCN(CC)CCOC(=O)c1c(O)c(OC)c2occc2c1OC 31274347 BZBYNMPLGUCSDF-UHFFFAOYSA-N 337.372 2.654 0 30 EFAC CN(Cc1nc2ccccc2n1C)C(=O)c1cccc2nsnc12 12366648 FGLJFDSNQHORDU-UHFFFAOYSA-N 337.408 2.850 0 30 EFAC CCCn1c(=O)n2c(-c3ccccc3Cl)nnc2c2c1ncn2C 33900244 SFSZOZRCNBNBGL-UHFFFAOYSA-N 342.790 2.508 0 30 EFAC CNCC(=O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 59916123 NVYNPRSCUFBPKV-UHFFFAOYSA-N 349.427 2.992 0 30 EFAC Cc1ccc(S(=O)(=O)c2nc(C(F)(F)C(=O)O)cs2)c(C)c1 2265384428 AQASCCHFHFKOML-UHFFFAOYSA-N 347.364 2.769 0 30 EFAC O=C1CCCc2cc(Br)c(S(=O)(=O)Cl)cc2N1 118865376 YSSCRYLPRSYYND-UHFFFAOYSA-N 338.610 2.651 0 30 EFAC CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)O)C1)[C@@H]32 5924156 UXMCFEBDJVHVNH-HOJAQTOUSA-N 340.423 2.864 0 30 EFAC in-vitro CN(C)CCc1cn(S(=O)(=O)Cc2ccccc2)c2ncccc12 79034068 BSXJKTBYZUZCAK-UHFFFAOYSA-N 343.452 2.519 0 30 EFAC COc1ccc(OC)c(NC(=O)C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c1 4344537 RHFCMLPRELMISA-OLZOCXBDSA-N 348.443 2.973 0 30 EFAC CC(C)N1C[C@@H]2C[C@@H](CN(C(=O)c3ccc(-n4ccnc4)cc3)C2)C1 18451 BKXNECYZQMFRLG-CALCHBBNSA-N 338.455 2.675 0 30 EFAC Cc1noc(C)c1S(=O)(=O)N=[S@](C)(=O)c1ccc(Cl)cc1 13466162 FOZJWOYPNVGHJF-HXUWFJFHSA-N 348.833 2.790 0 30 EFAC C[C@@H]1CN(C)CC[C@H]1OC(=O)[C@@](O)(c1ccccc1)C1CCCC1 255976771 HMOYVGUDXRQRJL-XFQXTVEOSA-N 331.456 2.948 0 30 EFAC CN(C)C=C1CCC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc21 4013348 MXRJIWWSIBOVRV-UHFFFAOYSA-N 338.363 2.771 0 30 EFAC CC(C)(C)NC[C@@H](O)COc1ccccc1-c1ccc(Cl)nn1 33607066 CCDYHFOTHNDEDP-GFCCVEGCSA-N 335.835 2.925 0 30 EFAC CCOC(=O)c1cn2c(n1)sc1c(OC)c(OC)c(OC)cc12 36463156 YHWIDXJKMIRWCM-UHFFFAOYSA-N 336.369 2.752 0 30 EFAC NCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1 95748813 AKMIQWTXAIHKPK-UHFFFAOYSA-N 341.418 2.972 0 30 EFAC COc1ccc(CCNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 102945601 ISTHGNZSCFFREF-KKUMJFAQSA-N 334.485 2.899 0 30 EFAC O=C(C=Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 2265241340 JLYNFGCGJVUQLS-UHFFFAOYSA-N 336.391 2.777 0 30 EFAC O=C(O)c1csc(I)c1Br 616583141 XHFASLQEXCVAMY-UHFFFAOYSA-N 332.944 2.813 0 30 EFAC CC(C)(C)NC[C@H](O)COc1ccccc1-c1ccc(Cl)nn1 33607068 CCDYHFOTHNDEDP-LBPRGKRZSA-N 335.835 2.925 0 30 EFAC CC(C)(C)NC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 20223885 UDMKYOMCDIPCPG-UHFFFAOYSA-N 330.354 2.731 0 30 EFAC C[C@H](O)c1ccc(CCNS(=O)(=O)c2ccc(F)c(F)c2)s1 225688666 GUHQEEDFXDJZLN-VIFPVBQESA-N 347.408 2.601 0 30 EFAC COc1ccc(CCNC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc1OC 100234665 ONDPIVJNCHDCBM-KKUMJFAQSA-N 332.469 2.675 0 30 EFAC O=S(=O)(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1 3158465 ATWDMWKNLKEJPV-UHFFFAOYSA-N 332.406 2.784 0 30 EFAC Cc1cc(C)n(C(=O)C(C#N)=NNc2ccccc2Br)n1 254765752 MOSLIBQYRZZDES-UHFFFAOYSA-N 346.188 2.894 0 30 EFAC C=CC[C@@]1(S(=O)(=O)c2ccccc2)N=C(c2ccccc2)OC1=O 35241404 WAJGWTNTJNZMHA-SFHVURJKSA-N 341.388 2.736 0 30 EFAC CN(Cc1cnc(Cl)cn1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 799126150 YXDFOAYYQPDJPN-GFCCVEGCSA-N 326.828 2.571 0 30 EFAC CCOC(=O)c1nc2c(Br)cc(C(F)(F)F)cn2n1 953019320 PCLXNYYGJLSUFK-UHFFFAOYSA-N 338.083 2.687 0 30 EFAC COC(=O)c1cc(C(=O)OC)c2c([nH]c3ccccc32)c1C(=O)OC 32254235 NFBYZCGJZHWMRJ-UHFFFAOYSA-N 341.319 2.681 0 30 EFAC CN(C(=O)c1cc(C(C)(C)C)nn1C)c1nnc(C(F)(F)F)s1 155751 WRFLLAQSEAGTRG-UHFFFAOYSA-N 347.366 2.865 0 30 EFAC O=C(Cn1c(=O)oc2cccnc21)Nc1ccc(C(F)(F)F)cc1 127088 KBJKTDCEERWRPA-UHFFFAOYSA-N 337.257 2.647 0 30 EFAC COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1ccc(Cl)cc1 122828 YCFXYWCBEFQHER-UHFFFAOYSA-N 345.742 2.975 0 30 EFAC COc1cccc2c1OC[C@@H](CO)[C@@H]2N(C)C(=O)Nc1ccccc1 153387 MCXCZEOAQWKEHI-DYVFJYSZSA-N 342.395 2.901 0 30 EFAC Cn1c(SCc2cc(=O)[nH]c(C(C)(C)C)n2)nnc1C(F)(F)F 15924098 PRMPQUFIUJTHIZ-UHFFFAOYSA-N 347.366 2.507 0 30 EFAC COc1ccc([C@@H]2NN=C3C4CCN(CC4)[C@H]32)cc1Br 20421352 OXZCSRTTWNFVOQ-LSDHHAIUSA-N 336.233 2.552 0 30 EFAC CO[C@@H]1C[C@@H](O)[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)O1 200854596 CSLRIDAGGSABHP-KURKYZTESA-N 328.364 2.633 0 30 EFAC CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)c1ccno1 4394959 CYVJMTFEEKPGJK-MJBXVCDLSA-N 333.432 2.610 0 30 EFAC CC(C)S(=O)(=O)c1cscc1N1C(=O)c2ccccc2C1=O 149479 NSVDKBZKRFBLSZ-UHFFFAOYSA-N 335.406 2.731 0 30 EFAC O=C1C(=NO)c2cc([N+](=O)[O-])ccc2N1Cc1ccc(Cl)cc1 254697585 YZYRXLVCFXIUJR-UHFFFAOYSA-N 331.715 2.973 0 30 EFAC CC(C)(C)OC(=O)N1CCN(c2cncc(Cl)n2)CC1(C)C 829542492 QEKUTQDGUXKCPU-UHFFFAOYSA-N 326.828 2.966 0 30 EFAC Cc1cc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)c2ccccc2n1 4389261 XOWPOGWURHLQBU-MRXNPFEDSA-N 339.361 2.588 0 30 EFAC CC(=O)NC1CCN(C(=S)Nc2ccc(Cl)cc2C)CC1 67372 RWJKNUTXQBCSOE-UHFFFAOYSA-N 325.865 2.946 0 30 EFAC Cc1cc(Br)c(N2C(=O)C=CC2=O)c(Br)c1 82458 OTLWTIJKTKPHDG-UHFFFAOYSA-N 344.990 2.949 0 30 EFAC CN1CCCC[C@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1 4655650 YKIFQNHBSLKZEO-IBGZPJMESA-N 339.435 2.950 0 30 EFAC in-vitro CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccnc(Cl)n1 95075410 NHWCXDDAVJMRRR-NSHDSACASA-N 326.828 2.823 0 30 EFAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@H](O)CC[C@]21C 257427780 GPLHUXZBDZJHPV-DWQWYSBTSA-N 334.456 2.855 0 30 EFAC CCOC(=O)[C@H](C)n1nc(C=Cc2ccc(OC)cc2)ccc1=O 2265276292 NOAIJJCZZYRZPJ-ZDUSSCGKSA-N 328.368 2.546 0 30 EFAC C[C@H](NNC(=S)N1C[C@@H](C)O[C@H](C)C1)c1cc2ccccc2cn1 5487077 WIHTUWFYTPLNFX-MCIONIFRSA-N 344.484 2.784 0 30 EFAC COc1ccc(CC(=O)Oc2ccc(OC)c(OC)c2)cc1OC 32220933 SAUJBECWWBFUKO-UHFFFAOYSA-N 332.352 2.869 0 30 EFAC COc1cc(Br)c(O)c(C=NNC(=O)c2ccco2)c1 254383221 FMYOTJVOKHQZMG-UHFFFAOYSA-N 339.145 2.520 0 30 EFAC O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccccc1Cl 77476 JRSKMQZNJYFZIB-UHFFFAOYSA-N 343.692 2.829 0 30 EFAC Cc1c(NC(=S)Nc2ccccn2)c(=O)n(-c2ccccc2)n1C 33867851 HXGUGCZMEZMQDD-UHFFFAOYSA-N 339.424 2.688 0 30 EFAC CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N3CCC[C@H]3C(=O)N21 34206562 LQXCSIKDOISJTI-RCCFBDPRSA-N 349.434 2.933 0 30 EFAC endogenous,in-man CCCc1cnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1 152577 FZCNVNUYCRKMEF-UHFFFAOYSA-N 328.391 2.531 0 30 EFAC Nc1nc(-c2cccnc2)c2cn(-c3cccc(C(=O)O)c3)cc2n1 536558953 HBYKTRSNFGQEHF-UHFFFAOYSA-N 331.335 2.763 0 30 EFAC CC(=O)OC[C@@H]1COc2ccc3ccccc3c2[C@@H]1N(C)C(C)=O 3133121 SBICTSLDTMUAGR-DNVCBOLYSA-N 327.380 2.931 0 30 EFAC CCOC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C 1615772673 LEUBBLGWVRYOLI-UHFFFAOYSA-N 347.293 2.810 0 30 EFAC CCCc1cc(O)nc(SCC(=O)Nc2ccccc2C(=O)O)n1 6783538 DJVJKTITEXBNRV-UHFFFAOYSA-N 347.396 2.564 0 30 EFAC CC(=O)OC[C@@H]1COc2ccc3ccccc3c2[C@H]1N(C)C(C)=O 98023515 SBICTSLDTMUAGR-BEFAXECRSA-N 327.380 2.931 0 30 EFAC CCC[C@](C)(CCO)SC[C@H](NC(=O)OC(C)(C)C)C(=O)O 90416450 GHCKTWGQSRDZPF-XHDPSFHLSA-N 335.466 2.639 0 30 EFAC CCc1ccc2c(c1)c1nnc(SCC(=O)NC(C)C)nc1n2C 1366175 VWKKXMVWXISUJB-UHFFFAOYSA-N 343.456 2.696 0 30 EFAC CCN(CC)C(=O)N[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 2136 JOAHPSVPXZTVEP-HFTRVMKXSA-N 340.471 2.932 0 30 EFAC biogenic CC(C)(C)c1cc2[nH]c3c(c(=O)n2n1)CN(C1CCCCC1)C3=O 100229493 RDHFUFCHUFQSSM-UHFFFAOYSA-N 328.416 2.609 0 30 EFAC CCOC(=O)NC(=S)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)cc1 17919531 XFBJJTZKXGJJMI-TXEJJXNPSA-N 337.445 2.743 0 30 EFAC O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 100017459 KSKRYQVHJQRUNC-UHFFFAOYSA-N 336.299 2.901 0 30 EFAC biogenic,in-vitro O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 154801 COXSLEPIMHUUMV-UHFFFAOYSA-N 344.364 2.845 0 30 EFAC O=S(=O)(c1ccc(F)cc1)n1nc(C(F)(F)F)c2cnccc21 105652 ZYHASCFYYNKFHY-UHFFFAOYSA-N 345.277 2.826 0 30 EFAC O=C(c1ccc(F)cc1)[C@H](O)CCN1CCN(c2ccccc2)CC1 2005582 DTQPKKCVUDORIM-LJQANCHMSA-N 342.414 2.582 0 30 EFAC NC[C@H]1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1 50248854 CBTYMDOWTHQGRH-MRVPVSSYSA-N 336.650 2.866 0 30 EFAC CC1(C)O[C@H]2CCC(Br)=C(CCn3ccoc3=O)[C@H]2O1 34649507 NSMPGOKRXLOQDY-NWDGAFQWSA-N 344.205 2.794 0 30 EFAC CCOC(=O)NC(=O)C(=NNc1cc(Cl)cc(Cl)c1)C(C)=O 254488587 YDAXWXGJDZPDFS-UHFFFAOYSA-N 346.170 2.623 0 30 EFAC CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]21 307034127 MMBTYHLAANACEW-HZPDHXFCSA-N 330.428 2.697 0 30 EFAC CCOC(=O)COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 73319 IQQFJBCENUSLAH-UHFFFAOYSA-N 340.590 2.937 0 30 EFAC Cn1c(C(F)(F)F)c(Br)cc(Br)c1=O 72233008 GDRCGZHKZORNTC-UHFFFAOYSA-N 334.917 2.929 0 30 EFAC CCOC(=O)c1cc(NC(=O)CCC(=O)O)ccc1N1CCCCC1 146437 MDPQIEURFOJCMT-UHFFFAOYSA-N 348.399 2.657 0 30 EFAC CC(C)CCOc1ccc(C(=S)NCCN2CCOCC2)cc1 33649860 JVAAQLWIGLYQJQ-UHFFFAOYSA-N 336.501 2.709 0 30 EFAC CC(C)(C)c1csc(NC(=O)CSc2nnc3ncccn23)n1 1365418 YFRLFYKGHZKUJH-UHFFFAOYSA-N 348.457 2.609 0 30 EFAC COc1ccc(OC)c(NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1 4344539 RHFCMLPRELMISA-CHWSQXEVSA-N 348.443 2.973 0 30 EFAC COCCOc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1 846745623 KRIINCZBDFPNPE-UHFFFAOYSA-N 336.432 2.769 0 30 EFAC CN1C(=O)S/C(=C/c2cc(Br)c(N(C)C)o2)C1=O 39127294 CTCUCKODBWTJSP-VMPITWQZSA-N 331.191 2.774 0 30 EFAC CS(=O)(=O)c1ccc([C@H](C[C@H]2CCCC2=O)C(=O)O)cc1Cl 16697443 PGXGGUSHFUXQHF-MNOVXSKESA-N 344.816 2.671 0 30 EFAC CCOC(=O)[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(C)=O 124220 KIQOAHJOPIOFQK-LLVKDONJSA-N 339.804 2.738 0 30 EFAC COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(F)cc1 115806 YBHMOYIIGNRJPE-UHFFFAOYSA-N 329.374 2.783 0 30 EFAC Cc1cc(Br)c(NC(=S)NN)c(Br)c1 172780 QSAJEACJMDHPRZ-UHFFFAOYSA-N 339.056 2.680 0 30 EFAC CC(C)(C)C(=O)Oc1c(O)ccc([C@@H](O)CN)c1C(=O)C(C)(C)C 200919213 NJXLTCBAYQTSHH-LBPRGKRZSA-N 337.416 2.565 0 30 EFAC C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@H]1C[C@H]1C2=O 2265360015 GWUFXQIQXPASJU-ICNKEZDMSA-N 330.468 2.786 0 30 EFAC CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(F)cc2)c1 4324718 YLVWPSZQRATVDB-UHFFFAOYSA-N 330.359 2.983 0 30 EFAC Cc1ccc(NC(=S)NCc2ccccc2)cc1NS(C)(=O)=O 67863 XQQVKMAWGLAGHR-UHFFFAOYSA-N 349.481 2.853 0 30 EFAC O=C(O)CC1(CC(=O)NC[C@@H]2COc3ccccc3O2)CCCCC1 129709 LWLSPMSVSSZEBX-CQSZACIVSA-N 347.411 2.758 0 30 EFAC CC(=O)Nc1ccc([C@H]2NN=C(c3ccc(C(F)(F)F)cn3)N2)cc1 127279 LSVQYRWESIUFDM-CQSZACIVSA-N 349.316 2.612 0 30 EFAC COC(=O)[C@@](C)(Cc1ccc(OC)cc1)NC(=O)c1ccccc1 22049768 LQQDNGJQNODLOJ-LJQANCHMSA-N 327.380 2.599 0 30 EFAC in-vitro COc1ccc([C@H]2CC(=O)C(=CN(C)C)C(=O)N2C(C)(C)C)cc1 1384683 DYWAMRSTRVGYGG-MRXNPFEDSA-N 330.428 2.782 0 30 EFAC CC1(C)CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1 28221219 MXEAHCWVILOHDC-UHFFFAOYSA-N 329.791 2.674 0 30 EFAC in-man CCOC(C)(C)[C@H](O)Cc1c(OC)cc(OC)c2ccc(=O)oc12 14594024 VLSPUKODWJUOMJ-OAHLLOKOSA-N 336.384 2.529 0 30 EFAC biogenic CCOC(=O)C(C#N)(CC(OCC)OCC)CC(OCC)OCC 95642779 JWMQVMXDGRCGCR-UHFFFAOYSA-N 345.436 2.638 0 30 EFAC FC(F)(F)CN1CCC(NC2CCN(CC(F)(F)F)CC2)CC1 115978463 RHLKRSSVWJLEGJ-UHFFFAOYSA-N 347.347 2.629 0 30 EFAC Nc1oc2c(Br)cc(Br)cc2c(=O)c1C=O 90668697 GMBVUDXGLSXHIJ-UHFFFAOYSA-N 346.962 2.713 0 30 EFAC O=S(=O)(Nc1cccc(-c2ncon2)c1)c1ccc(F)cc1F 106980 DZOJFACSKZKKMX-UHFFFAOYSA-N 337.307 2.816 0 30 EFAC CSc1nc(=O)c(Br)nn1Cc1ccc(Cl)cc1 1535640395 CHCLUKLOKBBAMH-UHFFFAOYSA-N 346.637 2.824 0 30 EFAC COc1ccc(Cl)cc1S(=O)(=O)NC1Cc2ccccc2C1 171429 GHQWOLMONTZJED-UHFFFAOYSA-N 337.828 2.794 0 30 EFAC O=C(NC(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccccc1 4382830 LLTHFCZERSEDFA-UHFFFAOYSA-N 337.162 2.889 0 30 EFAC CSc1nsc(SC)c1C(=O)NC(=O)Nc1cccnc1 37866231 WUEMQGZUIMZWNY-UHFFFAOYSA-N 340.455 2.944 0 30 EFAC CSc1sc(C(=O)NCC2CC2)cc1S(=O)(=O)C(C)C 126128 DCMZANWTKDXAPK-UHFFFAOYSA-N 333.500 2.792 0 30 EFAC Cc1ccsc1C=CS(=O)(=O)NCc1ccc2c(c1)OCO2 2265271939 LVLSGAXIRFKQGM-UHFFFAOYSA-N 337.422 2.876 0 30 EFAC CC(C)n1c(=O)n(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc21 14556 AFOFVIBWSLOHFR-GOOCMWNKSA-N 342.443 2.567 0 30 EFAC in-vitro O=C(CSCCS(=O)(=O)c1ccccc1)NCc1ccccc1 4344809 CSURIQVQQGAGPW-UHFFFAOYSA-N 349.477 2.510 0 30 EFAC Cc1nc(-c2ccc(NC(=O)OCC(F)(F)F)cc2)cc(=O)[nH]1 71790910 CQNHYRBNSXQCOD-UHFFFAOYSA-N 327.262 2.856 0 30 EFAC in-vitro COC(=O)c1cc(Cl)c(I)cc1OC 73828763 DOXZFKGJAATNEJ-UHFFFAOYSA-N 326.517 2.740 0 30 EFAC CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1 44710394 WJIZVQNUJVMJAZ-UHFFFAOYSA-N 327.424 2.806 0 30 EFAC in-man CC(C)(C)OC(=O)NCc1ccc(N)c(I)c1 135997497 AJJZEOZVURSLHU-UHFFFAOYSA-N 348.184 2.898 0 30 EFAC Cc1ccccc1[C@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1 4241773 KYHFHVGCLGBYNZ-OAHLLOKOSA-N 334.416 2.673 0 30 EFAC Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)no1 126874 PLICWAMBDHYQJP-UHFFFAOYSA-N 329.385 2.509 0 30 EFAC CO[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 229154599 VGNKGCLTXGABKX-KRWDZBQOSA-N 341.363 2.625 0 30 EFAC CNC(=O)c1ccccc1[S@](=O)c1cccc2cccc(CO)c12 12339467 WQJZQVKLIPWOFW-XMMPIXPASA-N 339.416 2.858 0 30 EFAC COC(=O)c1cc(-c2cccc(I)c2)on1 38287287 UHXBOKFBICKPMC-UHFFFAOYSA-N 329.093 2.733 0 30 EFAC CC(C)(C)NC(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1 66466 UEMIRUAKTSZNGU-UHFFFAOYSA-N 345.369 2.880 0 30 EFAC O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-n2cccn2)cc1 154769 LEWRHVSZYIRMQG-UHFFFAOYSA-N 348.406 2.961 0 30 EFAC NC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12 3654247 WRDKXWKJPJIVLZ-UHFFFAOYSA-N 334.784 2.631 0 30 EFAC Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1 146194 CVNQADZCLVYPLE-UHFFFAOYSA-N 334.397 2.625 0 30 EFAC CC(C)(C)OC(=O)N1CCC[C@](Cc2cccc(N)c2)(C(=O)O)C1 35571505 WGXZYNXWBCKVCW-GOSISDBHSA-N 334.416 2.913 0 30 EFAC COc1ccc([C@H]2NN=C3C4CCN(CC4)[C@H]32)cc1Br 20421353 OXZCSRTTWNFVOQ-HUUCEWRRSA-N 336.233 2.552 0 30 EFAC NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 5691 KHJNUJLYIHQWQI-UHFFFAOYSA-N 334.784 2.753 0 30 EFAC O=S(=O)(c1cccc2nonc12)N1CCC[C@@H]1c1ccc(F)cc1 105645 IDTNUZPGPRAHIY-CQSZACIVSA-N 347.371 2.888 0 30 EFAC NS(=O)(=O)c1ccc(Cl)cc1Sc1ccccc1C(=O)O 162315 WBAZXZQLXXXJON-UHFFFAOYSA-N 343.813 2.837 0 30 EFAC COc1ccccc1CNS(=O)(=O)c1cccc2cccnc12 118389 PGWRAWIVDCHAIJ-UHFFFAOYSA-N 328.393 2.722 0 30 EFAC COc1ccccc1-c1nn(-c2cc(C(F)(F)F)ccn2)c(=O)o1 78018 YWZXQXUIFBGGFJ-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC O=C(O)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 254382491 WWJUIZMNOHIYHX-UHFFFAOYSA-N 328.168 2.689 0 30 EFAC C(#Cc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 33825350 PEJGBADGWFUFPK-UHFFFAOYSA-N 334.419 2.585 0 30 EFAC O=C(O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 170928 RYNXCVLRDZHRST-UHFFFAOYSA-N 343.788 2.599 0 30 EFAC Cc1nn(C)c2c1-c1cncn1[C@@H]1CCN(Cc3ccccc3)C[C@H]1O2 1616057512 XWCPUHAHBUWTEB-SJLPKXTDSA-N 349.438 2.800 0 30 EFAC C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C 32287796 WDPDGHCWVZXPFP-IREPMIDKSA-N 342.391 2.995 0 30 EFAC biogenic COc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2OC)cc1 5733207 ODEIFSHWKMXEGJ-UHFFFAOYSA-N 343.335 2.614 0 30 EFAC O=S(=O)(NNc1ncnc2sccc12)c1ccc(Cl)cc1 116032 WNIMPAOHQRYDJD-UHFFFAOYSA-N 340.817 2.650 0 30 EFAC CC(C)(C)OC(=O)N1CC(Oc2ccc(Br)cn2)C1 96304302 ARGDWTMABFWBNA-UHFFFAOYSA-N 329.194 2.842 0 30 EFAC COc1ccccc1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 66551 CIZYIHBNWQMFPM-UHFFFAOYSA-N 335.404 2.780 0 30 EFAC CCOC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1N 536554690 MXJBNYQUQKIFIW-UHFFFAOYSA-N 349.431 2.955 0 30 EFAC CC(C)COc1ccc(C(=S)NCCCN2CCOCC2)cc1 33754268 BEPNHGSQGANMPQ-UHFFFAOYSA-N 336.501 2.709 0 30 EFAC COc1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1OC 129462 ZTYBPZQDGBPFLK-UHFFFAOYSA-N 337.379 2.620 0 30 EFAC CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(C(=O)O)cn1 953089745 SZLPFVMTSCAHRJ-UHFFFAOYSA-N 339.348 2.851 0 30 EFAC COC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 78043 UHZYXDIYPIZTPU-UHFFFAOYSA-N 333.184 2.750 0 30 EFAC O=C(O)c1ccccc1N/C=C/c1nnnn1-c1ccc(F)cc1 100399869 GXUBOSUVGZMXGC-MDZDMXLPSA-N 325.303 2.582 0 30 EFAC O=C(NCCCNc1nc(Cl)ncc1Br)C1CCC1 115745952 UHFIANLFSZHHSH-UHFFFAOYSA-N 347.644 2.611 0 30 EFAC O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1C1CCCCC1 100229489 UEUPXNDPFNOWRG-UHFFFAOYSA-N 338.367 2.571 0 30 EFAC COc1ccc(CNC[C@H](O)CSc2ccc(OC)cc2)cc1 108906 OQTZACUGCIWRGA-HNNXBMFYSA-N 333.453 2.947 0 30 EFAC O=C(NC(=S)NNc1ncccc1-n1cccc1)c1ccccc1 110066 XPRCJJCNXHXPIN-UHFFFAOYSA-N 337.408 2.504 0 30 EFAC C[Si](c1ccccc1)(c1ccccc1)N1C(=O)c2ccccc2C1=O 195794588 RVXVZOPJRHSBTR-UHFFFAOYSA-N 343.458 2.672 0 30 EFAC COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CSC3)cc1 1039246 KJRSQNDXCHFAHW-UHFFFAOYSA-N 349.437 2.668 0 30 EFAC CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CCCC2=O)C(=O)O)cc1Cl 16697438 PGXGGUSHFUXQHF-WDEREUQCSA-N 344.816 2.671 0 30 EFAC C[C@@H]1CN(C(=S)NN[C@H](C)c2cc3ccccc3cn2)C[C@@H](C)O1 17140902 WIHTUWFYTPLNFX-MGPQQGTHSA-N 344.484 2.784 0 30 EFAC O=C(O)c1nccnc1C(=O)NCc1csc2ccc(Cl)cc12 147742 GWHFPYCHRDYMIN-UHFFFAOYSA-N 347.783 2.973 0 30 EFAC CC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)c(F)c1F)C(=O)O 44298371 UXVCDTGBXTTYRF-MRVPVSSYSA-N 337.269 2.763 0 30 EFAC C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@H]1C2=O 2265360016 GWUFXQIQXPASJU-IXCSRVEPSA-N 330.468 2.786 0 30 EFAC Cc1cnc(Cl)nc1N1CCCN(C(=O)OC(C)(C)C)CC1 226652344 UPYPLRHTYVOGHH-UHFFFAOYSA-N 326.828 2.886 0 30 EFAC C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]12 306121189 CTTOFMJLOGMZRN-ISLDZTMFSA-N 348.483 2.747 0 30 EFAC COc1ccc(CNC[C@@H](O)CSc2ccc(OC)cc2)cc1 108910 OQTZACUGCIWRGA-OAHLLOKOSA-N 333.453 2.947 0 30 EFAC C=CC[C@]1(S(=O)(=O)c2ccccc2)N=C(c2ccccc2)OC1=O 35241406 WAJGWTNTJNZMHA-GOSISDBHSA-N 341.388 2.736 0 30 EFAC O[C@H](CN1CCN(Cc2c(F)cccc2Cl)CC1)C(F)(F)F 20223670 DQACCCBQQCGFII-CYBMUJFWSA-N 340.748 2.520 0 30 EFAC CNc1ccc([C@H]2CCn3c2nc2ccccc2c3=O)cc1C(=O)OC 900139 FZKRWTVMKFSFSG-CYBMUJFWSA-N 349.390 2.760 0 30 EFAC biogenic,in-vitro COc1ccc(CSCC(=O)NC2C[C@@H]3CC[C@H](C2)N3C)cc1 136072 NSAHBGWJCSPXMU-MQVJKMGUSA-N 334.485 2.670 0 30 EFAC COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12 195987143 MELTXIGPKZIFLJ-UHFFFAOYSA-N 343.041 2.704 0 30 EFAC C[C@H]1CN(C(=S)NN[C@H](C)c2cc3ccccc3cn2)C[C@@H](C)O1 17140904 WIHTUWFYTPLNFX-HZSPNIEDSA-N 344.484 2.784 0 30 EFAC COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 83578 YCSIDFGIJYGHKF-CQSZACIVSA-N 328.393 2.744 0 30 EFAC CCOC(=O)Cc1csc(NC(=O)Nc2cccc(OC)c2)n1 154970 GATOXVPIXOIMAX-UHFFFAOYSA-N 335.385 2.901 0 30 EFAC CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1F)C(=O)O 44298367 UXVCDTGBXTTYRF-QMMMGPOBSA-N 337.269 2.763 0 30 EFAC CCOC(=O)N[C@](Nc1ccccc1C)(C(=O)OCC)C(F)(F)F 3138662 VYZZCUODMVXWRR-CQSZACIVSA-N 348.321 2.975 0 30 EFAC Cc1ccc2c(c1)S[C@@H](C(=O)N(CCN)Cc1ccccc1)C2 1649852233 PURATOSENGLSRP-GOSISDBHSA-N 326.465 2.999 0 30 EFAC COC(=O)c1sc(OC)cc1OS(=O)(=O)c1ccc(C)cc1 4324110 SLIKSMKWDWZYNK-UHFFFAOYSA-N 342.394 2.619 0 30 EFAC Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1 58980530 RGPQMRHAHORREI-UHFFFAOYSA-N 332.469 2.907 0 30 EFAC O=S(=O)(c1ccccc1)n1ccc(-c2ccc3c(c2)CCO3)n1 150020 YFSHEOBRTZRVFP-UHFFFAOYSA-N 326.377 2.722 0 30 EFAC Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(F)cc2F)C1=O 99842 KMWSTZQBHSGYFG-AWEZNQCLSA-N 334.347 2.971 0 30 EFAC CN1[C@H]2CC[C@H]1CC(NC(=O)CSc1ccc(F)cc1F)C2 100243907 NVVICTXMFUMHQZ-STQMWFEESA-N 326.412 2.798 0 30 EFAC O=C(O)c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1 504760185 XODQGSIBADHYDS-UHFFFAOYSA-N 346.339 2.873 0 30 EFAC CNC(=O)N1CCN(C[C@@H](C)c2ccc3cc(OC)ccc3c2)CC1 33866600 ZIMZBSOYMFJWEC-OAHLLOKOSA-N 341.455 2.909 0 30 EFAC Cc1cc(C)c(CSC2=NCCN2)c(C)c1CSC1=NCCN1 144930 NKKNIYNAZMIWJW-UHFFFAOYSA-N 348.541 2.997 0 30 EFAC Cc1nn(-c2ccccc2)nc1CNC(=O)c1ccc(N(C)C)cc1 1034887 FEYPUAUJHBULIC-UHFFFAOYSA-N 335.411 2.572 0 30 EFAC COC(=O)c1c(CCc2c(Cl)cc(C)n(C)c2=O)cccc1OC 35973593 QRMCVYGZKYXRJX-UHFFFAOYSA-N 349.814 2.928 0 30 EFAC Cc1onc(NC(=O)NC(=O)c2ccccc2F)c1Br 91134 VZTVIFXSQVUNSI-UHFFFAOYSA-N 342.124 2.847 0 30 EFAC COc1cc(N2C(=O)C=C(c3ccccc3)C2=O)cc(OC)c1OC 100145 SBVTXSHKGUKVNO-UHFFFAOYSA-N 339.347 2.669 0 30 EFAC CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3F)cc2)CC1 128573 NWZNXDCZGNZSOL-UHFFFAOYSA-N 331.366 2.969 0 30 EFAC Cc1ccc(C)c(Cn2c(=O)c3cnc4c(c(C)nn4C)c3n2C)c1 170696 YCRGRAWSUYJKHE-UHFFFAOYSA-N 335.411 2.595 0 30 EFAC CN(C)CCN1C(=O)NC(C2CCCCC2)(C2CCCCC2)C1=O 1854932 LUVHQAKVVHDRBB-UHFFFAOYSA-N 335.492 2.999 0 30 EFAC Cc1cc(N2CCN(C[C@H](O)C(F)(F)F)CC2)c2ccccc2n1 4389260 XOWPOGWURHLQBU-INIZCTEOSA-N 339.361 2.588 0 30 EFAC C[C@@H](ONC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 709067895 LLTVQTCVRBPRME-LLVKDONJSA-N 327.336 2.930 0 30 EFAC O=S(=O)(Nc1ccc2ccccc2n1)c1ccc2c(c1)CCO2 153454 GIMHYGACSLRKDE-UHFFFAOYSA-N 326.377 2.971 0 30 EFAC COCc1cc(OC(=O)N(C)C)nc2c1c(-c1cccs1)nn2C 94976 RJDGQSUMOBYASG-UHFFFAOYSA-N 346.412 2.904 0 30 EFAC CCOC(=O)c1cn2nc(Oc3ccc(NC(C)=O)cc3)ccc2n1 158110 DHEFOYFYUMQCMK-UHFFFAOYSA-N 340.339 2.657 0 30 EFAC Cn1c(Sc2c3c(nc4ncnn24)CCC3)nnc1-c1ccccc1 154589 GNSDUCCFQLEMRT-UHFFFAOYSA-N 349.423 2.560 0 30 EFAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@H](O)CC[C@@]21C 257427782 GPLHUXZBDZJHPV-YUFLOZCXSA-N 334.456 2.855 0 30 EFAC COc1cc(-c2nnn(-c3ccc(C)cc3)n2)cc(OC)c1OC 150787 FQVORQBUULWRRG-UHFFFAOYSA-N 326.356 2.664 0 30 EFAC COc1ccccc1N1CCN(Cc2nc(C)c(C(C)=O)s2)CC1 19924709 YXICNKHLKMMDHM-UHFFFAOYSA-N 345.468 2.985 0 30 EFAC CC(C)(C)OC(=O)N1CCC[C@@](Cc2cccc(N)c2)(C(=O)O)C1 35571503 WGXZYNXWBCKVCW-SFHVURJKSA-N 334.416 2.913 0 30 EFAC COc1ccc(-c2nnsc2NC(=O)c2ccccc2CO)cc1 158039 OAIUWKNFRMVAQQ-UHFFFAOYSA-N 341.392 2.958 0 30 EFAC CC(=O)OC[C@H]1COc2ccc3ccccc3c2[C@@H]1N(C)C(C)=O 98023514 SBICTSLDTMUAGR-HNAYVOBHSA-N 327.380 2.931 0 30 EFAC O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1F 93693 ADDKWOTXWLZGOW-UHFFFAOYSA-N 329.299 2.516 0 30 EFAC O=S(=O)(Nc1cccc(-c2nnco2)c1)c1ccc(F)cc1F 109697 VYSOHTRYWZKSGJ-UHFFFAOYSA-N 337.307 2.816 0 30 EFAC CNC(=O)c1cccc2cccc([S@](=O)c3ccccc3CO)c12 12339469 NIXCYLBSXZMXLE-DEOSSOPVSA-N 339.416 2.858 0 30 EFAC COc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 139668981 TXGSWSLEXUUZLK-UHFFFAOYSA-N 348.351 2.949 0 30 EFAC CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2=O)[C@H](c2ccccc2)C1 503853220 UPKUXSMKUJHWGP-KXBFYZLASA-N 330.428 2.917 0 30 EFAC Cn1cnc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)n1 172598 MBZNEAGGGLPFFT-UHFFFAOYSA-N 348.815 2.936 0 30 EFAC CCOC(=O)c1cc(C(C)(C)C)n(CCCN2CCOCC2)c1C 19924698 SSGDVJGMGUGOHP-UHFFFAOYSA-N 336.476 2.993 0 30 EFAC COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)cc1 33903675 ZNLSNAZJVYNXLN-UHFFFAOYSA-N 344.319 2.897 0 30 EFAC biogenic COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C 120196 YBQZYGYXKIKXKH-UHFFFAOYSA-N 348.409 2.555 0 30 EFAC COc1cccc(-c2c(C(N)=O)nnc3cc(-c4ccccc4)nn23)c1 165345 WPLBABSDSHXDML-UHFFFAOYSA-N 345.362 2.566 0 30 EFAC CC(=O)N1CCC(C(=O)NCc2c(-c3ccccc3)noc2C)CC1 105547 SAPQXAFAJNUYLZ-UHFFFAOYSA-N 341.411 2.525 0 30 EFAC O[C@@H]1CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C1 141738414 YYSORHWZSMKECA-SLFFLAALSA-N 328.408 2.938 0 30 EFAC CCO[C@@H](C)C(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 5860505 ZNLDYXKYFZGUTQ-QMMMGPOBSA-N 345.182 2.714 0 30 EFAC CN(C)c1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1 119751 NFKYJLJNKJYWHU-UHFFFAOYSA-N 339.424 2.703 0 30 EFAC Cc1ccc2c(c1)CCCN2CCn1c(=O)[nH]c2ccc(C)cc2c1=O 12367813 SZEJNHZARQCPAK-UHFFFAOYSA-N 349.434 2.759 0 30 EFAC Cc1c(C(=O)O)c(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 6068818 DPCBHULRLBCPAE-UHFFFAOYSA-N 335.743 2.543 0 30 EFAC Cc1cn(CC(=O)N2CC[C@H](C(F)(F)F)[C@H](N)C2)c2ccccc12 1646793215 ZMCLQVVYTFXQJL-UONOGXRCSA-N 339.361 2.688 0 30 EFAC CC1(C)c2cc(Cl)ccc2-n2c1cc1oc(=O)cc(O)c1c2=O 68469 VOHXNWXMPTXGGV-UHFFFAOYSA-N 329.739 2.942 0 30 EFAC CC(=O)Nc1ccc([C@@H]2NN=C(c3ccc(C(F)(F)F)cn3)N2)cc1 127276 LSVQYRWESIUFDM-AWEZNQCLSA-N 349.316 2.612 0 30 EFAC CC(=O)C(=CN(C)C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 12351431 IRBJIWATMFDCAV-UHFFFAOYSA-N 335.713 2.727 0 30 EFAC COc1ccc(CCNC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 102945599 ISTHGNZSCFFREF-SOUVJXGZSA-N 334.485 2.899 0 30 EFAC CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1 38844357 LGBJBNFDEVHLKN-UHFFFAOYSA-N 330.384 2.682 0 30 EFAC COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)o1 155760 ARFLOIROPLAUPA-UHFFFAOYSA-N 337.397 2.666 0 30 EFAC CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)/c(=N/C#N)s1 4290503 HREBJTOFMTZMEZ-SDXDJHTJSA-N 330.413 2.790 0 30 EFAC c1ccc([C@@H]2OC[C@@H]3N[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1 36452782 TZZNORDFNLLOEI-VTYCOLDWSA-N 339.391 2.555 0 30 EFAC in-vitro CCn1ccnc1CN[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 216710207 AZUFNNXQZLRMQF-CQSZACIVSA-N 334.464 2.782 0 30 EFAC COC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC 124044 SELJWDWFZLANKU-UHFFFAOYSA-N 347.371 2.658 0 30 EFAC C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(F)c1 156583 QQMREGZWBVHHSN-NSHDSACASA-N 334.372 2.752 0 30 EFAC O=C(c1ccco1)N1CCN(c2nc(-c3cccs3)ns2)CC1 128471 MDESRZRSSITAKK-UHFFFAOYSA-N 346.437 2.822 0 30 EFAC CS(=O)(=O)NCCNc1cc(-c2ccccc2)nc2ccccc12 4336327 PZOHSYSWTRXARF-UHFFFAOYSA-N 341.436 2.863 0 30 EFAC COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C\C(=O)O 33382291 GJODSFZNKNHKML-PLNGDYQASA-N 337.378 2.843 0 30 EFAC in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C 309715881 KSWAWCLGGIVDBA-HZPDHXFCSA-N 348.443 2.575 0 30 EFAC CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 4245703 JOAHPSVPXZTVEP-QGPMSJSTSA-N 340.471 2.932 0 30 EFAC biogenic,in-vitro COC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCc1ccccc1 91701184 QFTFVLPQULZWHY-CABCVRRESA-N 335.400 2.754 0 30 EFAC in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)N2 230548609 TYSQHBFCOZQJCJ-UHFFFAOYSA-N 345.443 2.982 0 30 EFAC O=C(c1c(F)cccc1F)N1CCN(CCOc2ccccc2)CC1 19924746 GBHDHHSLURDGHH-UHFFFAOYSA-N 346.377 2.802 0 30 EFAC COC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C 138805597 ZZKDHJHPFRZXSJ-NSHDSACASA-N 344.408 2.711 0 30 EFAC COc1cccc(-n2c(CCN)nc3cc(OC)c(OC)cc32)c1 2265385788 UPRZCMMRLKMYME-UHFFFAOYSA-N 327.384 2.553 0 30 EFAC CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1 152058 BWUDGJFWSVFUHY-UHFFFAOYSA-N 341.392 2.994 0 30 EFAC C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(F)c1 156585 QQMREGZWBVHHSN-LLVKDONJSA-N 334.372 2.752 0 30 EFAC O=C(O)CSCC(=O)NCc1ccc(-c2cccs2)s1 2154112 RXUHUFXDVBOBSF-UHFFFAOYSA-N 327.452 2.911 0 30 EFAC CC(=O)Nc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1 4336239 ZSIBJEPXULOXBH-UHFFFAOYSA-N 338.363 2.710 0 30 EFAC COc1ccc([C@@H]2NN=C3C4CCN(CC4)[C@@H]32)cc1Br 20421355 OXZCSRTTWNFVOQ-GJZGRUSLSA-N 336.233 2.552 0 30 EFAC Ic1ccnc2c1cnn2[C@H]1CCCCO1 953065806 JKAOWJJVSMAHGJ-SNVBAGLBSA-N 329.141 2.735 0 30 EFAC CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccncc2)c1 108646944 KYTKDUSOBVRYQN-UHFFFAOYSA-N 345.399 2.646 0 30 EFAC CCOC(C)(C)[C@@H](O)Cc1c(OC)cc(OC)c2ccc(=O)oc12 14594023 VLSPUKODWJUOMJ-HNNXBMFYSA-N 336.384 2.529 0 30 EFAC biogenic COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(O)cc1 1565503641 MWTSFJQVUXWRPV-GJZGRUSLSA-N 335.400 2.906 0 30 EFAC CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H](O)CO)O[C@@]3(C)[C@@H](O)C[C@H]12 257725044 YWTBYYFVZRIQQE-DNMCQFIDSA-N 340.504 2.881 0 30 EFAC CCOC(Cc1nnc(SCC(=O)c2ccccc2)n1C)OCC 124077 SILHXEXAGMRVHV-UHFFFAOYSA-N 349.456 2.732 0 30 EFAC O=C(O)/C=C1\CN([C@@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1S 146408224 ZWUQVNSJSJHFPS-BZYXRLQRSA-N 349.427 2.861 0 30 EFAC O=C(CN1C(=O)c2ccccc2C1=O)N1CC=C(c2ccccc2)CC1 1034425 MCJUOGBTAKOKKR-UHFFFAOYSA-N 346.386 2.599 0 30 EFAC O=C(CSc1nnc(-c2cnccn2)s1)Nc1ccccc1 127621 INAZBSSEDWKDAD-UHFFFAOYSA-N 329.410 2.726 0 30 EFAC CC(C)(C)OC(=O)N1CCC[C@@H](CCCCN2CCNCC2)C1 1535988965 DVTWTMGADGKXTJ-MRXNPFEDSA-N 325.497 2.709 0 30 EFAC CCOC(=O)c1cn2nc(Oc3ccc(CC(C)=O)cc3)ccc2n1 158114 QULAIGCWOZECRF-UHFFFAOYSA-N 339.351 2.830 0 30 EFAC COC(=O)c1cscc1OS(=O)(=O)c1ccc(Cl)cc1 3120450 OIKNRCUQANPFJJ-UHFFFAOYSA-N 332.786 2.956 0 30 EFAC Cc1cc(OCC(=O)c2cccc(C(F)(F)F)c2)n2cnnc2n1 131972 RETDNTNWBSPMGJ-UHFFFAOYSA-N 336.273 2.713 0 30 EFAC Ic1ccsc1I 32287268 BUXDZKJHNFMYJT-UHFFFAOYSA-N 335.935 2.957 0 30 EFAC COC(=O)c1ccc(-c2cc(C(=O)OC)ccc2C(=O)OC)cc1 5997527 ZLRSGCDCVGSPKI-UHFFFAOYSA-N 328.320 2.713 0 30 EFAC CCN(CC)C[C@@H](O)COc1c(C(C)C)ccc(C)c1C(=O)OC 2004705 YHRJYEJUZXLIEM-OAHLLOKOSA-N 337.460 2.987 0 30 EFAC O=C1OCc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc21 147128 AZFSNDGIEALTHI-UHFFFAOYSA-N 340.360 2.706 0 30 EFAC COCOC(COC(=O)c1ccccc1)COC(=O)c1ccccc1 22062313 HDARWWNWEOVXIR-UHFFFAOYSA-N 344.363 2.690 0 30 EFAC in-vitro CC1(C)CC2(CC(C)(C)N1)OC1(CCCCC1)N(C[C@@H]1CO1)C2=O 238790384 PRISSEUKIBVZEU-CQSZACIVSA-N 336.476 2.584 0 30 EFAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1 4325108 BGCFXPWRFLVIEJ-UHFFFAOYSA-N 333.413 2.889 0 30 EFAC CNC(=O)c1cccc2cccc([S@@](=O)c3ccccc3CO)c12 133992 NIXCYLBSXZMXLE-XMMPIXPASA-N 339.416 2.858 0 30 EFAC O=C(Nc1ccccc1N1CCOCC1)c1cccc2nsnc12 12340945 YONKVCZBUYEHPE-UHFFFAOYSA-N 340.408 2.780 0 30 EFAC O=C(O)C[C@@H](COCc1ccccc1)NC(=O)OCc1ccccc1 199772692 YGXRXAKVNZBLOC-KRWDZBQOSA-N 343.379 2.973 0 30 EFAC O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)c1cccs1 129602 UFNBXJUKTJQEOZ-UHFFFAOYSA-N 329.406 2.584 0 30 EFAC Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1 19834774 CKOJKUOVUDKDDH-UHFFFAOYSA-N 346.374 2.601 0 30 EFAC Cc1cc(=O)oc2cc(NC(=O)CNC(=O)OC(C)(C)C)ccc12 1081287899 CWJYPMDLGBRNKI-UHFFFAOYSA-N 332.356 2.565 0 30 EFAC COc1ccc(OC[C@H](O)CNC(=O)c2sccc2Cl)cc1 151563 IEMGQVODNRBIDV-SNVBAGLBSA-N 341.816 2.580 0 30 EFAC CN(C)CCNC(=O)COc1cc(-c2ccccc2)nc2ccccc12 4336330 KRJBRXGETVWLNX-UHFFFAOYSA-N 349.434 2.958 0 30 EFAC O=C(O)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 38493501 IMDSBCGXPMSCCM-INIZCTEOSA-N 338.425 2.608 0 30 EFAC CNC(=O)c1ccccc1Sc1ccc(OC)cc1C(=O)NC 86215 PSYGEMBETWNLAI-UHFFFAOYSA-N 330.409 2.566 0 30 EFAC COc1ccc(C=CS(=O)(=O)NCc2ccccc2)cc1OC 2265237900 LJPKCXHBCBOOHN-UHFFFAOYSA-N 333.409 2.794 0 30 EFAC COc1cccc(-c2nn(-c3cc(C(F)(F)F)ccn3)c(=O)o2)c1 78047 GRIOODDVLJBYQI-UHFFFAOYSA-N 337.257 2.915 0 30 EFAC COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1OC 209792030 CUDIZRGNYIHFFN-KGLIPLIRSA-N 335.400 2.819 0 30 EFAC C[C@H]1CN(CCCNC(=O)Nc2ccc(Cl)cc2)C[C@H](C)O1 20421099 YPNJXEKZYRFUPV-STQMWFEESA-N 325.840 2.961 0 30 EFAC