smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)C(=O)C2=O 4727487 WDUBINIZIFFXQN-SJORKVTESA-N 303.333 2.729 10 50 DFCA O=C(CC[C@H]1CCCN(Cc2ccccc2O)C1)NC1CC1 11708165 HRBZMIXTFVMBOZ-CQSZACIVSA-N 302.418 2.663 10 50 DFCA CC1(C)OC(=O)C(=C/C(O)=C/C=C/N2CCCCCC2)C(=O)O1 25723163 FVIXNGBENKBKNZ-NVGJIZNYSA-N 321.373 2.581 10 50 DFCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccoc3)C2=O)c(C)c1 97415 UQZGSQRVSRVSRC-RIYZIHGNSA-N 324.336 2.871 10 50 DFCA CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc([N+](=O)[O-])ccc1O 8553272 GJFPLEFPQYVQJN-FVQBIDKESA-N 306.362 2.598 10 50 DFCA Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 15769363 MCNQSGVKNBLVBX-LFIBNONCSA-N 320.348 2.657 10 50 DFCA COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc[nH]3)C2=O)cc1 1250073 URTQZOUTPDNWNG-UKTHLTGXSA-N 311.297 2.530 10 50 DFCA COc1cc(Cl)cc(/C=C2\SC(=S)N(C)C2=O)c1O 1193630 PCJOTYUGSRJHKD-WTKPLQERSA-N 315.803 2.885 10 50 DFCA Cc1nscc1C(=O)NCc1ccc(N2CCCC2)cc1 181784055 RXNUNDWWEBHLGZ-UHFFFAOYSA-N 301.415 2.982 10 50 DFCA COc1ccc(N2CCN(Cc3nccn3C)CC2(C)C)cc1 72127311 CNEGAXQHLXJKIG-UHFFFAOYSA-N 314.433 2.530 10 50 DFCA CCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O 16671042 FVRFBORUGTURCP-QINSGFPZSA-N 308.337 2.547 10 50 DFCA COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1 19634808 LHVBSLSWEHZJFL-UHFFFAOYSA-N 312.413 2.719 10 50 DFCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 4539066 BLHYTLOQKLPSHW-FSEMZKDTSA-N 311.359 2.500 10 50 DFCA CCN1C(=O)/C(=C\C=C2\SCCN2CC)SC1=S 31372552 RNWPBDIQIZTRHE-NXZHAISVSA-N 300.474 2.661 10 50 DFCA COc1cccc(CN2CCN(c3ccccc3F)CC2)c1O 23281675 AWKFUBJDCLSLQE-UHFFFAOYSA-N 316.376 2.862 10 50 DFCA OCC[C@@H]1CN(Cc2ccccc2O)CCN1C1CCCCC1 19227086 FEBSHQRIIQAYOC-GOSISDBHSA-N 318.461 2.594 10 50 DFCA CCS(=O)(=O)Nc1ccc(F)cc1C(=O)c1ccccc1 2325719119 YVMBHKULHDUEAZ-UHFFFAOYSA-N 307.346 2.818 10 50 DFCA CCOc1ccc(CN[C@@H]2COc3ccccc3C2)cc1CO 20781377 HCMNKBHYEZTBRW-KRWDZBQOSA-N 313.397 2.671 10 50 DFCA COc1ccc2c(c1)OC[C@@H](NCc1cc(F)ccc1O)C2 1875284922 VYZSOJVCUPAEKP-AWEZNQCLSA-N 303.333 2.633 10 50 DFCA O=C1NC(=S)S/C1=C\c1cc2c3c(c1)CCCN3CCC2 685944393 GVMCFKDKNNMGQX-LCYFTJDESA-N 316.451 2.874 10 50 DFCA Nc1ccc(CCNC(=O)c2ccc([C@@H]3CCOC3)cc2)cc1 2325774631 FDDPOCZYYNNFNH-QGZVFWFLSA-N 310.397 2.745 10 50 DFCA C[C@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 26771426 RQIXEAFWAIGPAL-RFQRVQLJSA-N 319.407 2.917 10 50 DFCA COC(=O)COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 107548 KLUDQWOJNQPPLB-UHFFFAOYSA-N 314.293 2.507 10 50 DFCA biogenic COCc1ccc([C@H]2CCCN2C(=O)c2cccc(O)c2O)o1 193166266 YZTWRJRSUISICM-CYBMUJFWSA-N 317.341 2.815 10 50 DFCA O=C1CN(Cc2ccccc2O)C(=O)N1[C@@H]1CCCC(F)(F)C1 819168413 PJWRUKRKPPGDMM-GFCCVEGCSA-N 324.327 2.734 10 50 DFCA c1cc2c(cc1N1COc3cc4c(cc3C1)OCO4)OCCO2 4811276 KWNXWJJSLNEYOT-UHFFFAOYSA-N 313.309 2.543 10 50 DFCA CC(C)OC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 2224871 PUHLKUGMNXKQOK-UHFFFAOYSA-N 304.371 2.963 10 50 DFCA COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 14813963 XVMMEYCPXZYLAI-UHFFFAOYSA-N 300.266 2.585 10 50 DFCA biogenic,in-vitro CCO[C@H]1C[C@H](N(C)C(=O)c2cccc(O)c2O)C12CCC2 193136798 AKUYRRAPTGDHRU-KBPBESRZSA-N 305.374 2.518 10 50 DFCA Cc1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1 10113274 VZXFGNJGKZBJJC-UHFFFAOYSA-N 310.397 2.762 10 50 DFCA Cc1cncc(/C=C/C(=O)N2CCC(=O)Nc3ccccc32)c1 129867469 IFECDYXYZKAYIY-VOTSOKGWSA-N 307.353 2.779 10 50 DFCA Cc1cccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c1 13631813 OUAPVQRIEZRPMG-UHFFFAOYSA-N 310.397 2.762 10 50 DFCA CCc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 2310255 ROVOWQLZFVUBOK-SDNWHVSQSA-N 302.399 2.552 10 50 DFCA Cn1ccc2c(-c3cncc(C(=O)N4CCCCC4)n3)ccnc21 72423501 LCOMDSVLZIRIAR-UHFFFAOYSA-N 321.384 2.656 10 50 DFCA COc1cc(/C=C2\SC(=S)NC2=O)c(Cl)cc1O 15016417 WLDXHENHXIVFTL-OQFOIZHKSA-N 301.776 2.543 10 50 DFCA O=C(NCc1cccc(Cl)c1O)NC[C@H]1CC12CCOCC2 894324980 ZJKJTPHKQHYLTH-GFCCVEGCSA-N 324.808 2.662 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3cccs3)S2)C[C@H](C)O1 4859688 CLHXQAXGFFWTEU-OFTGATNQSA-N 308.428 2.828 10 50 DFCA CN(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 83858 MDJIQYIAICRHNC-KAMYIIQDSA-N 301.415 2.819 10 50 DFCA COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 4117395 AVCKOFMRPAJEPN-UHFFFAOYSA-N 313.357 2.930 10 50 DFCA in-vitro COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 6483512 XQDCKJKKMFWXGB-UHFFFAOYSA-N 314.249 2.818 10 50 DFCA biogenic,in-vivo COc1ccc(N2CCN(C(=O)N3CCC(C)CC3)CC2)cc1 8714459 AFMUNXIKMDJDRJ-UHFFFAOYSA-N 317.433 2.669 10 50 DFCA O=C(O)CN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S 6060391 GCLNYGZZHZVKTK-XGBXBTFKSA-N 305.380 2.529 10 50 DFCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NC1CCCC1 100149055 MLZSNRAYZGMKKT-GDNBJRDFSA-N 314.345 2.733 10 50 DFCA CCCCN(C)S(=O)(=O)Nc1cc(Cl)c(O)cc1F 288342888 WJOPTOTYXDDFDO-UHFFFAOYSA-N 310.778 2.573 10 50 DFCA COc1ccc(N2CCN(Cc3nnc(C)s3)[C@@H](C)C2)cc1 670451172 HFVOTRJAHQPRLG-LBPRGKRZSA-N 318.446 2.566 10 50 DFCA O=C1c2ccccc2C(=O)C2C1C1C(=O)c3ccccc3C(=O)C21 1618052 JAAZJUITWOKRKO-UHFFFAOYSA-N 316.312 2.623 10 50 DFCA COc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)CC2 2541718 DGOOLMGPMIHRFY-UHFFFAOYSA-N 312.413 2.887 10 50 DFCA in-vitro CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S 1227042 PBFBSWOLXRNROJ-BENRWUELSA-N 321.423 2.841 10 50 DFCA CC[C@H](Oc1ccccc1C)C(=O)NCc1c(O)cccc1O 952992822 KDOXQNVGBKOOOI-INIZCTEOSA-N 315.369 2.880 10 50 DFCA CN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S 1083662 VKAHTKGSGWHTSV-XQRVVYSFSA-N 304.190 2.873 10 50 DFCA COc1cccc(CN(C)Cc2noc(C3CCC3)n2)c1O 65528256 LUZDRXBAAQUDIB-UHFFFAOYSA-N 303.362 2.683 10 50 DFCA Cc1ccc(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4307474 DMSSNRGXVYTUGJ-UHFFFAOYSA-N 301.346 2.839 10 50 DFCA CCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 432117 FZYOJDVYADHXGY-UHFFFAOYSA-N 311.293 2.584 10 50 DFCA Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 103235 CPEYBXXTEOVTRV-UHFFFAOYSA-N 322.342 2.718 10 50 DFCA O=C1C(c2ccccc2)=S=C2N=C(c3ccccc3)C=CN12 334156955 XWHPLJQGBOWNPE-UHFFFAOYSA-N 304.374 2.887 10 50 DFCA CCCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O 16667695 VLYWRCZMSZDECH-SSZFMOIBSA-N 322.364 2.937 10 50 DFCA O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 38959 HHMTYHVJYUBXBA-UHFFFAOYSA-N 311.746 2.870 10 50 DFCA CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cc([N+](=O)[O-])ccc1O 584904303 GJFPLEFPQYVQJN-NUEKZKHPSA-N 306.362 2.598 10 50 DFCA O=C(NCc1ccccc1O)Nc1nnc(-c2ccco2)s1 748449234 VNMPDFCNTGGPJZ-UHFFFAOYSA-N 316.342 2.825 10 50 DFCA CCN1/C(=C2/OC(=S)N(C)C2=O)C=Cc2cc(C)ccc21 100199444 CTPQVWOICBPXMF-BUHFOSPRSA-N 300.383 2.833 10 50 DFCA Cc1cc(C(=O)N2CC[C@H](C(=O)O)C2)c(C)n1-c1ccccc1 237708031 OFGKCWGIEJNORC-AWEZNQCLSA-N 312.369 2.641 10 50 DFCA O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2O)N1 188477 OBBYLBAQSYGCOE-ZBFHGGJFSA-N 308.337 2.562 10 50 DFCA biogenic CCO[C@@H]1C[C@@H](N(C)C(=O)c2cccc(O)c2O)C12CCC2 193136811 AKUYRRAPTGDHRU-ZIAGYGMSSA-N 305.374 2.518 10 50 DFCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)c1 73683 ZAYQGNRLMZEFRD-UHFFFAOYSA-N 321.354 2.508 10 50 DFCA Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c(C)c1 1848945639 UQZGSQRVSRVSRC-UHFFFAOYSA-N 324.336 2.871 10 50 DFCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccco1 2819853 YRQPZNIOFGTVBT-XYOKQWHBSA-N 316.700 2.599 10 50 DFCA CC(=O)NC[C@H]1CCCN(Cc2c(O)ccc3ccccc23)C1 65499970 PWOCUWNPESSMBN-OAHLLOKOSA-N 312.413 2.894 10 50 DFCA CN(C)CC(C)(C)CNCc1cc(-c2ncccn2)ccc1O 823680551 NURSIQHZMDGBTH-UHFFFAOYSA-N 314.433 2.527 10 50 DFCA CC(C)(C)c1cc(CN(CCO)CCO)c(O)c(C(C)(C)C)c1 192157 LWLKKOVCOWEYDI-UHFFFAOYSA-N 323.477 2.774 10 50 DFCA Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 49740621 PEEXFDIDOMBKHE-UHFFFAOYSA-N 323.440 2.677 10 50 DFCA COc1cc(-c2nc(O)c3c(C)csc3n2)cc(O)c1O 2325852315 ZPKCOEUWSUPENK-UHFFFAOYSA-N 304.327 2.792 10 50 DFCA CN1CC[C@@H](CNCc2ccc3c(c2)CCO3)[C@@H]1c1cccnc1 328649795 VCTPLZBWEPBOMC-ICSRJNTNSA-N 323.440 2.799 10 50 DFCA COc1cc([C@H]2CC(c3c(C)cc(O)cc3O)=NN2)ccc1O 2084329486 QDUIQSCHLSWABE-GFCCVEGCSA-N 314.341 2.559 10 50 DFCA COc1ccc(N2CCN(C(=O)c3cccc(C)c3)CC2)cc1 471913 MKNKPAUQEHGAOA-UHFFFAOYSA-N 310.397 2.966 10 50 DFCA CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 17968428 UBKLURQWFYULNC-UHFFFAOYSA-N 309.774 2.943 10 50 DFCA CC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O 8671499 WORUOLICSOMHPR-UHFFFAOYSA-N 320.348 2.860 10 50 DFCA Cc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1 1304743 YLSHLZOQGZAVBB-FKVCUQLRSA-N 307.396 2.669 10 50 DFCA Nc1ccc(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)cc1 238068972 UAFWZMVGVPPYFM-INIZCTEOSA-N 324.380 2.904 10 50 DFCA COc1ccc([C@H]2CC(c3c(C)cc(O)cc3O)=NN2)cc1O 2084329489 QMPOVNIWHGWVRO-GFCCVEGCSA-N 314.341 2.559 10 50 DFCA CN(C)c1ccc(CNCC[C@]2(O)CCOC(C)(C)C2)cc1 2488512 VKVFYAGMEATUGN-SFHVURJKSA-N 306.450 2.552 10 50 DFCA O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cccs1 1857666690 CVKNBVVYFQHHMF-UHFFFAOYSA-N 304.371 2.543 10 50 DFCA Cc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1C 4725048 VIIKHZNKGYMZMO-JLJGJNDSSA-N 308.337 2.914 10 50 DFCA CCc1cccc(CC)c1NC(=O)CN1C(=O)CSC1=S 6710473 WSTHJJBCYDLMQO-UHFFFAOYSA-N 322.455 2.610 10 50 DFCA O=C(O)c1ccc2c(c1)CN(Cc1ccc(F)cc1O)CC2 1875320926 NUANAQWFNYSHHN-UHFFFAOYSA-N 301.317 2.788 10 50 DFCA O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCCCC1 4539369 ZUPJYCKWFQLXCO-UHFFFAOYSA-N 310.202 2.874 10 50 DFCA CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3 106265 OXTDIDZHDPESOG-UHFFFAOYSA-N 306.387 2.907 10 50 DFCA Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)N(C)C(=S)N1C 465050 CTMLGRDDWNPGTL-PTNGSMBKSA-N 315.442 2.625 10 50 DFCA COc1ccc(N2CCN(Cc3[nH]cnc3C)CC2(C)C)cc1 72144188 WXIUVKJCTGMJKH-UHFFFAOYSA-N 314.433 2.828 10 50 DFCA CC(C)(C)OC1=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N 100660873 JHOJRBWBQJIDGN-BHPKHCPMSA-N 304.353 2.814 10 50 DFCA CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1 2181901 HIYNHSYASMYYPP-UHFFFAOYSA-N 300.410 2.686 10 50 DFCA aggregator CCCN1CCC(N2CCN(c3ccc(OC)cc3)CC2)CC1 32580919 BPSYPPQXAAYREU-UHFFFAOYSA-N 317.477 2.692 10 50 DFCA CN(C)C/C=C/C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 264624566 MDJPUYLFWHPACU-BQYQJAHWSA-N 315.461 2.753 10 50 DFCA CC(C)(C)N1C(=O)N=C(O)/C(=C\c2ccc([N+](=O)[O-])s2)C1=O 86060 IIQYJSUPWQNWSP-SOFGYWHQSA-N 323.330 2.757 10 50 DFCA COc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 319159 MZIFOIOWFIXPTK-UHFFFAOYSA-N 310.397 2.966 10 50 DFCA COc1cccc(O)c1CN[C@@H]1COc2c(cccc2OC)C1 15071630 AXAKZFQIQGFXFW-ZDUSSCGKSA-N 315.369 2.503 10 50 DFCA COCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S 2289948 GZPNFTZLUWQNNV-RAXLEYEMSA-N 322.455 2.600 10 50 DFCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cc(F)ccc1F)C(=O)C2=O 4720652 GKSLDISJJMDTEP-SJORKVTESA-N 321.323 2.868 10 50 DFCA COc1ccc(O)c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1 3145455 HKAUCQPRSJTDED-GOSISDBHSA-N 315.369 2.653 10 50 DFCA CC(C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(N)cc1)C2=O 259231 QPPJDCIKLVOBSO-UHFFFAOYSA-N 324.336 2.635 10 50 DFCA CCOc1cccc(CN2CCC[C@@H](N3CCCC3)C2)c1O 39552405 NMKSRVNRTSGWJX-MRXNPFEDSA-N 304.434 2.851 10 50 DFCA COc1ccc(O)c(CN2CCC(N3CCCCC3)CC2)c1 243762 WXXROAURYLOVGP-UHFFFAOYSA-N 304.434 2.851 10 50 DFCA O=C(CCc1ccccc1)NCc1ccc(N2CCOCC2)cc1 10113308 BWYFOJXIYQZBRX-UHFFFAOYSA-N 324.424 2.772 10 50 DFCA Cc1ccccc1N1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O 86605 XAMHEBJNOQXSOV-CEOICYJGSA-N 322.320 2.811 10 50 DFCA NN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S 1093523 ZXRKIQCHCIPWIA-VMPITWQZSA-N 315.217 2.524 10 50 DFCA CC(C)(C)n1cnc(NC(=O)NCc2cccc(Cl)c2O)n1 930800024 OWUKISDRFMMEFX-UHFFFAOYSA-N 323.784 2.714 10 50 DFCA Cc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1 1304745 YLSHLZOQGZAVBB-MXFUOJGSSA-N 307.396 2.669 10 50 DFCA COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(O)cc1 16622162 LFNFJXIYUIRSDU-UHFFFAOYSA-N 313.762 2.855 10 50 DFCA CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc([N+](=O)[O-])ccc1O 2495959 GJFPLEFPQYVQJN-CWRNSKLLSA-N 306.362 2.598 10 50 DFCA COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1O 3208908 JQHNMOBIGLDQDV-XBXARRHUSA-N 301.776 2.543 10 50 DFCA CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 11726211 MWTBKTRZPHJQLH-UHFFFAOYSA-N 307.397 2.779 10 50 DFCA fda C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)C[C@@H](C)O1 26686929 SNUZYPNRQAUKCE-WMNKIYBBSA-N 320.389 2.905 10 50 DFCA COc1ccc([C@H]2CC(c3cc(F)ccc3O)=NN2)cc1OC 4916262 LXTFJRBNROILDD-CYBMUJFWSA-N 316.332 2.987 10 50 DFCA biogenic Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O 3874025 MSSQDESMUMSQEN-UHFFFAOYSA-N 318.126 2.512 10 50 DFCA Cc1ccsc1/C=C1\SC(=S)N(CCC(=O)O)C1=O 1221040 JPIDUFHGFZHZHJ-TWGQIWQCSA-N 313.425 2.732 10 50 DFCA CN(C)c1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1 225823938 NGDJZAAMTWFMAM-UHFFFAOYSA-N 316.376 2.629 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C[C@@H](C)O1 13424028 SNUZYPNRQAUKCE-FGLUKDLVSA-N 320.389 2.905 10 50 DFCA COCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S 2820085 YJUXDAGSODUXIP-XFXZXTDPSA-N 309.412 2.543 10 50 DFCA O=C1/C(=C\c2ccco2)SC(=S)N1CN1CCCCC1 19335838 BKNUGQLMVSONJJ-FMIVXFBMSA-N 308.428 2.924 10 50 DFCA Cc1cc(CN(C)Cc2cc(-c3cnccn3)ccc2O)on1 11977749 KQXDHGKOCGHAAC-UHFFFAOYSA-N 310.357 2.778 10 50 DFCA O=C(O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 966939 PNLAXGBOOMYLCQ-WEVVVXLNSA-N 313.787 2.626 10 50 DFCA Oc1cc(Cl)ccc1CNC[C@@]1(O)CCc2ccccc21 1875294287 QGPZNXMFRIJOGC-KRWDZBQOSA-N 303.789 2.969 10 50 DFCA CN(C)Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O 19800024 PPSPWGCPDBCUOV-UHFFFAOYSA-N 319.332 2.560 10 50 DFCA COc1ccc(N(C)CC(=O)N2[C@H](C)CCC[C@H]2C)c(OC)c1 131790801 VMQXSDNKIJDXFP-ZIAGYGMSSA-N 320.433 2.930 10 50 DFCA O=C(NCc1ccccc1O)[C@@H]1NCCC[C@H]1c1ccccc1 1616031719 QCSMPCCNSIDTMW-FUHWJXTLSA-N 310.397 2.544 10 50 DFCA O=C(O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 966814 PYYMQCFPFUEAOF-WEVVVXLNSA-N 313.787 2.626 10 50 DFCA COc1ccc([C@@H]2CC(c3c(C)cc(O)cc3O)=NN2)cc1O 2084329490 QMPOVNIWHGWVRO-LBPRGKRZSA-N 314.341 2.559 10 50 DFCA COc1ccc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)cc1C 1775959436 WQPUGTVPMBTJRP-PBHICJAKSA-N 301.390 2.594 10 50 DFCA COc1cc(S(=O)(=O)Nc2ccc(O)cc2)c(C)cc1C 1857795532 WTVDGQVLNYXEHI-UHFFFAOYSA-N 307.371 2.818 10 50 DFCA CC(C)CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 1449340 SUHLHNBYPCPPTN-QXMHVHEDSA-N 318.423 2.866 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C\c3ccccc3)S2)C[C@@H](C)O1 4173519 JEAOKBNQIMLGIZ-RQYDYSHISA-N 302.399 2.766 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)C[C@H](C)O1 26686934 SNUZYPNRQAUKCE-UDDXXMGHSA-N 320.389 2.905 10 50 DFCA O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)N1 188472 OBBYLBAQSYGCOE-GDBMZVCRSA-N 308.337 2.562 10 50 DFCA biogenic CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 617448 UEEKAHIFVKAGFG-UHFFFAOYSA-N 321.354 2.615 10 50 DFCA COC(=O)C(C(=O)OC)c1ccc(-n2c(C)ccc2C)cc1 4053861 NGLIISIPZZFUCD-UHFFFAOYSA-N 301.342 2.524 10 50 DFCA Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 453003 LHMYYMUOZAGIAO-PTNGSMBKSA-N 312.369 2.790 10 50 DFCA COCCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S 2289947 GZPNFTZLUWQNNV-JLHYYAGUSA-N 322.455 2.600 10 50 DFCA CCCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S 1154353 XDMOIBIGXXFPBI-QXMHVHEDSA-N 318.423 2.644 10 50 DFCA CC[C@@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1 131090083 YMMWIUXHSQITEM-CDVVCGDMSA-N 314.429 2.795 10 50 DFCA O=C(O)c1cc(/N=N\c2ccc(O)c(C(=O)O)c2)ccc1O 100026052 QQBDLJCYGRGAKP-NXVVXOECSA-N 302.242 2.910 10 50 DFCA in-vitro Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(C)o3)C2=O)cc1 5043680 SPYJMDVTNUKJAX-ZROIWOOFSA-N 310.309 2.563 10 50 DFCA O=C(NCc1ccccc1O)[C@H]1NCCC[C@H]1c1ccccc1 1616031722 QCSMPCCNSIDTMW-WMZOPIPTSA-N 310.397 2.544 10 50 DFCA O=C(NCc1cccc(Cl)c1O)NC1CCC2(CC1)COC2 896475323 GQBNIASMSUKYEK-UHFFFAOYSA-N 324.808 2.804 10 50 DFCA CCCCO[C@@H]1C[C@@H](NC(=O)Cc2ccc(N)cc2)C1(C)C 236850200 FSUSSAOSDOUGNX-HZPDHXFCSA-N 304.434 2.911 10 50 DFCA CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S 5018097 MBEYLYZOLSLZDU-XYOKQWHBSA-N 309.412 2.925 10 50 DFCA CCCCC1(C)OC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)O1 2120884 WIOLXOCUYOUAPU-UHFFFAOYSA-N 318.325 2.805 10 50 DFCA CN(C)c1ncc2c(n1)CCC[C@@H]2NCc1ccc2c(c1)CCO2 12477093 GPAMMYQJKYMENN-INIZCTEOSA-N 324.428 2.645 10 50 DFCA N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1 5007496 VGCYMHSDDYOPIT-KPKJPENVSA-N 314.322 2.783 10 50 DFCA C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C1CCC(F)(F)CC1 170599388 RUTWUWJFPKQZIG-JTQLQIEISA-N 313.344 2.971 10 50 DFCA CCOc1cccc(CN(CCO)Cc2cc(F)ccc2O)c1 55089785 FHRQBJLIUALLHQ-UHFFFAOYSA-N 319.376 2.925 10 50 DFCA CN1CCC(CC(=O)NCc2ccc(N3CCCC3)cc2)CC1 72117294 DMDDBHLMJUWACY-UHFFFAOYSA-N 315.461 2.635 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3cccs3)S2)C[C@@H](C)O1 13424027 CLHXQAXGFFWTEU-MPWPMMNYSA-N 308.428 2.828 10 50 DFCA COc1ccc(N2CCN(c3ccncc3F)[C@@H](C)C2)cc1 95360909 ZYRXTBAXNSEYAC-ZDUSSCGKSA-N 301.365 2.944 10 50 DFCA O=C(CC[C@@H]1CCCN(Cc2ccccc2O)C1)NC1CC1 11708173 HRBZMIXTFVMBOZ-AWEZNQCLSA-N 302.418 2.663 10 50 DFCA O=C(c1coc2ccc(O)c(CN3CCOCC3)c12)C1CC1 20828205 CGGGUMSLSJHQGT-UHFFFAOYSA-N 301.342 2.563 10 50 DFCA COc1cc([N+](=O)[O-])ccc1NCc1cccc(OC)c1O 5211029 UVANVMWSKDINJE-UHFFFAOYSA-N 304.302 2.930 10 50 DFCA Cc1ccc(C)c(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1 15799776 AUKFNJZDJKEIPM-DHDCSXOGSA-N 309.369 2.891 10 50 DFCA Oc1ccc(Br)cc1C1=NN[C@H](c2cccnc2)C1 235558 HBUPYBHSCCVWQN-LBPRGKRZSA-N 318.174 2.988 10 50 DFCA biogenic Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccccc3C)C2=O)c1 4501955 JKLMCDYRZPLRRY-WJDWOHSUSA-N 320.348 2.970 10 50 DFCA CCCCO[C@@H]1C[C@H](NC(=O)Cc2ccc(N)cc2)C1(C)C 236852666 FSUSSAOSDOUGNX-JKSUJKDBSA-N 304.434 2.911 10 50 DFCA O=C(O)CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S 1231246 SLXRWQLTAMSSFO-WEVVVXLNSA-N 313.787 2.626 10 50 DFCA CCc1cc(=O)oc2c(CN3CCSCC3)c(O)ccc12 334161209 WJKPOVVUHNCPTF-UHFFFAOYSA-N 305.399 2.610 10 50 DFCA Cc1cccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 49740620 YPJDJXLXBHJXIV-UHFFFAOYSA-N 323.440 2.677 10 50 DFCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NC(C)(C)C 6200273 GKQAWNSDYQUYKZ-LCYFTJDESA-N 302.334 2.589 10 50 DFCA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OCC)c1O 4987178 GXUSXXKHSOXWJW-AWEZNQCLSA-N 307.390 2.709 10 50 DFCA O=C(NCc1c(O)cccc1F)Nc1ccc2c(n1)CCC2 931673784 BHOMPEHABRWJSY-UHFFFAOYSA-N 301.321 2.737 10 50 DFCA Cc1cccc(CCN(C=O)Cc2c(O)cccc2Cl)n1 1875325155 IQRUANMENGALRZ-UHFFFAOYSA-N 304.777 2.950 10 50 DFCA Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 456264 OTHXPJBIXPWCAS-UHFFFAOYSA-N 315.804 2.885 10 50 DFCA CCOC(=O)N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 19632607 FCEGCDYOMXLDAD-AATRIKPKSA-N 317.433 2.540 10 50 DFCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccccc1O 13914922 CSYDGSBGNHZSST-GDNBJRDFSA-N 322.320 2.897 10 50 DFCA Cn1nc(C2CCC2)cc1NCc1cc2c(cc1O)OCO2 123839241 WXWQLXSMECBBBY-UHFFFAOYSA-N 301.346 2.734 10 50 DFCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)c1 179588 AMNORKIBJRZXNL-NTEUORMPSA-N 310.309 2.563 10 50 DFCA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1 12630485 BQXGBFRCRSZCAN-FLIBITNWSA-N 307.396 2.671 10 50 DFCA Cc1ccc(O)c(CN2CCCC[C@@H]2CCN2CCOCC2)c1 65373758 KRMHSMAHABACJO-GOSISDBHSA-N 318.461 2.777 10 50 DFCA C[C@H]1CCCN(C(=O)CCNCc2ccc3c(c2)CCCO3)C1 65396428 KBFGOARMGXHSGK-HNNXBMFYSA-N 316.445 2.750 10 50 DFCA CN(Cc1nc(-c2ccncc2)no1)Cc1cc(F)ccc1O 67846750 YFHQQPFLQVHUMZ-UHFFFAOYSA-N 314.320 2.608 10 50 DFCA COc1cccc(NC(=O)c2cn(Cc3ccc(N)cc3)cn2)c1 71775343 VDFNQQXENSDXHS-UHFFFAOYSA-N 322.368 2.775 10 50 DFCA COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1OC 13602762 OYLRLTLKAKMCHY-UVTDQMKNSA-N 318.398 2.770 10 50 DFCA O=C(NCc1ccc(N2CCOCC2)cc1)Nc1ccccc1 13632837 GTICXDKYYLSAOC-UHFFFAOYSA-N 311.385 2.845 10 50 DFCA O=C(O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S 1793560 SSAUUIZMSBNQPA-JXMROGBWSA-N 311.359 2.502 10 50 DFCA CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccco2)SC1=S 2385154 UOZIGPIGTJKAOO-MBACFSSFSA-N 311.384 2.590 10 50 DFCA CS(=O)(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O 4291769 BIXBOHUVYDCFDK-LBPRGKRZSA-N 322.411 2.564 10 50 DFCA COC(=O)CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 1297745 VBSJYZQGVCJBRL-FMIVXFBMSA-N 321.423 2.759 10 50 DFCA O=C1NC(=S)S/C1=C\c1cc(O)ccc1Br 16677630 KDXMHAHJHLRZED-YWEYNIOJSA-N 316.201 2.644 10 50 DFCA CCN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)SC1=S 2053496673 GWFHAPNJNPCKID-UHFFFAOYSA-N 310.356 2.522 10 50 DFCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccoc1 4833401 FWFJOCFWEAHKIT-GHXNOFRVSA-N 316.700 2.599 10 50 DFCA CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc1 358682 LHCIVCRKLRBKES-FOWTUZBSSA-N 310.353 2.608 10 50 DFCA COc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 1056596 HCXPVHHWKXCSLU-UHFFFAOYSA-N 314.360 2.797 10 50 DFCA Oc1ccc(-c2csc([C@H]3CN4CCC[C@H]4CO3)n2)cc1O 363099223 NPMFFIHKNWKDMW-XHDPSFHLSA-N 318.398 2.757 10 50 DFCA Cc1cc(C(=O)NCCN2CCCC2)c(C)n1-c1ccccc1 214999739 ZATIDONOOWZVAX-UHFFFAOYSA-N 311.429 2.920 10 50 DFCA CCCOc1cc(N2CCC(O)CC2)ccc1NC(=O)CC 408515191 BWGOBKCIAGOXEI-UHFFFAOYSA-N 306.406 2.785 10 50 DFCA COc1cc2c(cc1OC)[C@H](c1cccc(OC)c1O)NCC2 188165 ZDGMSHXREFSHRS-KRWDZBQOSA-N 315.369 2.653 10 50 DFCA CCc1nc(CNC(=O)NCc2cccc(Cl)c2O)co1 895219310 RLEPUAOFKQEERY-UHFFFAOYSA-N 309.753 2.595 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C\c3ccccc3)S2)C[C@H](C)O1 4173521 JEAOKBNQIMLGIZ-WBAVQSHJSA-N 302.399 2.766 10 50 DFCA COc1ccc2c3c(n(C)c(=O)c2c1OC)-c1ccccc1C3=O 604404329 CGJWAJBUVZWVCD-UHFFFAOYSA-N 321.332 2.767 10 50 DFCA biogenic COC(=O)C1=C(C)NC(=O)/C1=C\Nc1ccc(C(C)C)cc1 13119779 JLBYRQMYPUJGQF-ZROIWOOFSA-N 300.358 2.683 10 50 DFCA Cc1cc(C)c(CC(=O)NCCc2ccc(O)c(O)c2)c(C)c1 180417016 ABKAZKYGFDLVMF-UHFFFAOYSA-N 313.397 2.924 10 50 DFCA CCn1cc(-n2ccnc2-c2ccc(N3CCOCC3)cc2)cn1 1857688158 VZEGVOHWBMWIMQ-UHFFFAOYSA-N 323.400 2.592 10 50 DFCA CCCOC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S 1750237 KGCHRDWHZCBDBI-XFXZXTDPSA-N 321.423 2.841 10 50 DFCA COc1cc(NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1O 333505 JOVNOYMKMIBJSD-UHFFFAOYSA-N 323.370 2.519 10 50 DFCA COc1ccc(CN2CCN(c3ccccc3F)CC2)c(O)c1 4980922 WIIGKBYUKUWAMX-UHFFFAOYSA-N 316.376 2.862 10 50 DFCA O=C1CCSc2ccc3c(c2N1)C(=O)c1ccccc1C3=O 4553670 KMCUUPYDHCYZRI-UHFFFAOYSA-N 309.346 2.896 10 50 DFCA O=C1NC(=S)S/C1=C/c1ccc(N2CCCC2)c(F)c1 5753821 JCCUETRZVRERKD-XYOKQWHBSA-N 308.403 2.915 10 50 DFCA C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 966691 BLHYTLOQKLPSHW-LWYMYGMPSA-N 311.359 2.500 10 50 DFCA c1cc2c(cc1CN[C@@H]1CCOC3(CCOCC3)C1)CCCO2 82127854 HQYQMFVLCFYLHP-QGZVFWFLSA-N 317.429 2.829 10 50 DFCA COc1ccc(CNCC[C@@H]2COCCC2(OC)OC)cc1C 1461761483 RUCJJNIUGWQILK-MRXNPFEDSA-N 323.433 2.509 10 50 DFCA CCN(CC)c1ccc(CNC(=O)c2cccnc2O)cc1F 170623348 RMBUKQOYLGSBPO-UHFFFAOYSA-N 317.364 2.703 10 50 DFCA CCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)SC1=S 5312026 YVXHGHFOOUPUBQ-XYOKQWHBSA-N 307.396 2.679 10 50 DFCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(O)cc1 12412849 JWHGXMAVIMEDSS-YBEGLDIGSA-N 322.320 2.897 10 50 DFCA COc1ccc(N2CCN(Cc3ncccc3F)[C@@H](C)C2)cc1 72165440 YYJDSSGMVBKGDD-AWEZNQCLSA-N 315.392 2.940 10 50 DFCA CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1 92213 VWECTSAKONBFJW-UHFFFAOYSA-N 317.385 2.998 10 50 DFCA COc1ccc(N2CCN(C(=O)c3ccc(C)o3)CC2)cc1 1054048 GGDLTBCJLQACCS-UHFFFAOYSA-N 300.358 2.559 10 50 DFCA Cc1cc(C)c(N2C(=O)/C(=C/c3ccc[nH]3)C(=O)N=C2O)c(C)c1 440937 NUEAPFTVEROZSW-NTEUORMPSA-N 323.352 2.811 10 50 DFCA O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1601014 SGKVXDKTNJHBCA-UHFFFAOYSA-N 300.226 2.569 10 50 DFCA in-vivo COC(=O)c1ccc(-c2noc(-c3cccc(O)c3O)n2)cc1 170618576 NGZZLIHKLHMSBA-UHFFFAOYSA-N 312.281 2.601 10 50 DFCA Cc1ccsc1/C=C1/SC(=S)N(CCC(=O)O)C1=O 13533805 JPIDUFHGFZHZHJ-RMKNXTFCSA-N 313.425 2.732 10 50 DFCA Nc1ccc(CN(C2CC2)S(=O)(=O)Cc2ccccc2)cc1 170621582 FLCQNPJXBFBMSQ-UHFFFAOYSA-N 316.426 2.763 10 50 DFCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)O1 118387 HYWSUOUFDOBKBR-UHFFFAOYSA-N 318.325 2.631 10 50 DFCA Cc1[nH]c2ccccc2c1/C=C1\C(=N)N2N=CSC2=NC1=O 51130897 GGKPOKJCZNFXLX-FSIQGLLKSA-N 309.354 2.725 10 50 DFCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\C=C\c1ccco1 15836393 RDSSPRVOJSWXKB-NTOUICHMSA-N 314.728 2.951 10 50 DFCA COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1ccco1 462376 BNYQWFRAPNTPQV-DHDCSXOGSA-N 324.336 2.547 10 50 DFCA O[C@]1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCCS2 16945939 LYLQYZVIKOYZGX-SFHVURJKSA-N 311.430 2.857 10 50 DFCA CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)SC1=S 5008307 RVBFCFANQDFNMV-KPKJPENVSA-N 309.412 2.925 10 50 DFCA CCCCNC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O 4718323 KBBZRGQPTAMVQM-UHFFFAOYSA-N 322.364 2.574 10 50 DFCA CCCSCC(=O)N1CCN(c2ccc(OC)cc2)C[C@@H]1C 72477745 OWTMOUBIWPDHOE-AWEZNQCLSA-N 322.474 2.876 10 50 DFCA Cc1c(C(=O)N(C)C[C@H]2CCOC2)n(C)c2c(C)cccc12 426378238 SJOQMZLKBKUFGG-CQSZACIVSA-N 300.402 2.904 10 50 DFCA Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1cccnc1 8656687 YISGMOZSGOGYOU-QPEQYQDCSA-N 315.423 2.978 10 50 DFCA in-vitro Oc1ccc(-c2csc([C@@H]3CN4CCC[C@H]4CO3)n2)cc1O 363099221 NPMFFIHKNWKDMW-NHYWBVRUSA-N 318.398 2.757 10 50 DFCA CCCSCC(=O)N1CCN(c2ccc(OC)cc2)C[C@H]1C 72477746 OWTMOUBIWPDHOE-CQSZACIVSA-N 322.474 2.876 10 50 DFCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)[nH]c3C)C2=O)c1 4725125 IDPNRTQERPGYPA-OQLLNIDSSA-N 323.352 2.606 10 50 DFCA Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O 4712896 JOVRIPGYHSRFFR-UHFFFAOYSA-N 302.127 2.807 10 50 DFCA aggregator CN(C)c1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 4982741 IFEGMVNNBXBGLG-SJORKVTESA-N 323.440 2.534 10 50 DFCA biogenic COc1ccc(O)c(CN2CCN(Cc3ccccc3)CC2)c1 19608609 BQSBBLWCKVMYOZ-UHFFFAOYSA-N 312.413 2.719 10 50 DFCA CCN(CC)c1ccc(CNc2cncc(CO)n2)cc1F 871000685 WFAJKTPLROCDEF-UHFFFAOYSA-N 304.369 2.566 10 50 DFCA COc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O 23135288 MTXUQLQYLIFWEC-UHFFFAOYSA-N 315.369 2.593 10 50 DFCA biogenic CC(C)(C)OC(=O)NCCNCc1cc(Cl)ccc1O 227600592 IEFNZIIMRKEQFB-UHFFFAOYSA-N 300.786 2.660 10 50 DFCA COC(=O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2O)cc1 6640459 XYMCIPBCXLLKOA-PTNGSMBKSA-N 322.320 2.775 10 50 DFCA COc1ccc(O)c([C@H]2NCCc3cc(OC)c(OC)cc32)c1 3145456 HKAUCQPRSJTDED-SFHVURJKSA-N 315.369 2.653 10 50 DFCA COC(=O)c1cc(NC=O)c(N)c(F)c1Nc1ccccc1 71792967 KWOPLCMMNODAJX-UHFFFAOYSA-N 303.293 2.506 10 50 DFCA COCC1=NNC(=O)C1=CNc1ccc(Oc2ccccc2)cc1 2040736849 JDCPQVYRHDYWDF-UHFFFAOYSA-N 323.352 2.907 10 50 DFCA O=C1c2ccccc2-c2onc3ccc(N4CCOCC4)c1c23 265966 SSTFROLOIPUDEU-UHFFFAOYSA-N 306.321 2.876 10 50 DFCA CCn1nc(NC(=O)NCc2cccc(O)c2O)cc1C1CC1 1775999248 CVRCDZPLJARMIL-UHFFFAOYSA-N 316.361 2.513 10 50 DFCA CCN1C(=O)/C(=C\c2cccc(OC)c2OC)SC1=S 4482035 VYAJXNDSIDYXIW-DHZHZOJOSA-N 309.412 2.925 10 50 DFCA CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)OC1=S 100198277 FYHWWYUCIGKACZ-BUHFOSPRSA-N 300.383 2.915 10 50 DFCA Oc1n[n+](-c2ccc(Br)cc2)cc2ccccc12 19872706 YHYNLNPTJDHTTR-UHFFFAOYSA-O 302.151 2.980 10 50 DFCA CCC1=NN2C(=N)/C(=C/c3ccc(F)cc3)C(=O)N=C2S1 3863344 UCJIGPKTJLFZJL-VKYSFVOOSA-N 302.334 2.855 10 50 DFCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccsc3)C2=O)c1 440958 UZGJJHUVFALALO-MDWZMJQESA-N 312.350 2.723 10 50 DFCA CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc(O)cc1 1191779962 LKKKDVQKODTFOT-UHFFFAOYSA-N 307.371 2.900 10 50 DFCA CCOc1ccccc1/C=C1/C(=O)NN(c2cccc(C)c2)C1=O 16213431 AEYNIMYXENOTPF-VBKFSLOCSA-N 322.364 2.855 10 50 DFCA CN(C)[C@H]1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)C1 1506418588 SNRNGRJITSYWJJ-FQEVSTJZSA-N 313.489 2.780 10 50 DFCA CCN1C(=O)/C(=C\c2ccc(OC(C)=O)cc2)SC1=S 5112969 GGPAHHAKQMVTOH-XYOKQWHBSA-N 307.396 2.833 10 50 DFCA CN1C(=O)/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC1=S 13562962 YXWMOELCJSZQCF-TTWWKFCBSA-N 306.368 2.982 10 50 DFCA CCOC(=O)c1ccc(NC(=S)NCc2ccccn2)cc1 609179 VTBCDZUJNQTRKD-UHFFFAOYSA-N 315.398 2.745 10 50 DFCA CCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S 466605 HVISNKZFCWOJGI-KAMYIIQDSA-N 315.442 2.673 10 50 DFCA CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1 3878877 RLQDYQZAGXUDAH-UHFFFAOYSA-N 308.337 2.895 10 50 DFCA COc1cc([C@@H]2CC(c3c(C)cc(O)cc3O)=NN2)ccc1O 2084329487 QDUIQSCHLSWABE-LBPRGKRZSA-N 314.341 2.559 10 50 DFCA O=C1c2ccccc2-c2onc3c(N4CCOCC4)ccc1c23 262427 UZWMJRIIPCTHPK-UHFFFAOYSA-N 306.321 2.876 10 50 DFCA CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1 4387152 LFJNYDJMEZIPPO-UHFFFAOYSA-N 309.413 2.794 10 50 DFCA COc1cc(C2C(=O)c3ccccc3C2=O)cc(OC)c1OC 100071761 HXYXFQRJJLENLX-UHFFFAOYSA-N 312.321 2.875 10 50 DFCA NN1C(=O)/C(=C/c2c(O)ccc3ccccc23)SC1=S 19799852 LGWBFVBLLSPVNA-GHXNOFRVSA-N 302.380 2.620 10 50 DFCA CN(C)c1ccc(CNC(=O)COc2ccccc2F)cc1 7889242 IPPHTWCGLRHZON-UHFFFAOYSA-N 302.349 2.587 10 50 DFCA CC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O 19867689 ZQCHBQYQSKRNMK-UHFFFAOYSA-N 315.442 2.728 10 50 DFCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)c1 5043751 RUSPSFGXHSNMOT-UKTHLTGXSA-N 312.350 2.723 10 50 DFCA COc1cccc(C2=CCN(C(=O)c3cccc(O)c3O)C2)c1 365758831 PRHDDUWVOHTSRY-UHFFFAOYSA-N 311.337 2.646 10 50 DFCA Oc1cc(Cl)ccc1CNC[C@]1(O)CCc2ccccc21 1875294288 QGPZNXMFRIJOGC-QGZVFWFLSA-N 303.789 2.969 10 50 DFCA C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 5886329 ZAWXOCUFQSQDJS-SECBINFHSA-N 306.317 2.933 10 50 DFCA biogenic,in-vitro COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1 12730169 NNJDIXRJEOADOC-BOPFTXTBSA-N 322.364 2.773 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3)C2=O)cc1C 444120 JWIWQAKBOAUAEG-LFIBNONCSA-N 320.348 2.970 10 50 DFCA CCc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 446916 RMOVCWOZPGHHOA-VBKFSLOCSA-N 320.348 2.915 10 50 DFCA CCCCn1nnnc1NCc1ccc(N(CC)CC)cc1 2181900 YZYFGMNTORILAM-UHFFFAOYSA-N 302.426 2.932 10 50 DFCA Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(Cl)cc1 36584 ZMVYSOCSUIDWHE-RIYZIHGNSA-N 315.760 2.928 10 50 DFCA Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(C)c1O 4148282 UZYDISBQGQGJIJ-UHFFFAOYSA-N 322.342 2.718 10 50 DFCA Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)o1 451315 KCHOYWQSXWRYKP-OQLLNIDSSA-N 324.336 2.871 10 50 DFCA COc1ccc(N2CCN(C[C@@H]3CCOC3)CC2(C)C)cc1 72164191 RUKSFPOVGCBDJJ-HNNXBMFYSA-N 304.434 2.632 10 50 DFCA COc1cccc(/C=C2/SC(N3CCCCC3)=NC2=O)c1O 306519 PDYKTDXNCSBZAT-JLHYYAGUSA-N 318.398 2.857 10 50 DFCA COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(O)cc1 16622535 WHYFUJIRFRTXGG-UHFFFAOYSA-N 307.371 2.818 10 50 DFCA CCOC(=O)c1sc2ncc(Br)cc2c1N 95707215 OFFUKMQZOCHIJU-UHFFFAOYSA-N 301.165 2.818 10 50 DFCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccco1 5043944 LOIILWGTQBFWLE-NDUUIVGLSA-N 324.361 2.667 10 50 DFCA COc1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1 6671844 YCMYFELUENCJQY-UHFFFAOYSA-N 318.398 2.846 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1C 450907 CYBBDJYBTGXJLO-NTEUORMPSA-N 310.309 2.563 10 50 DFCA C[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(N2CCCC2)cc1 72117499 UPHSKEGBNUACFW-RDJZCZTQSA-N 315.461 2.806 10 50 DFCA CC(C)N1CCN(Cc2cc(Br)ccc2O)CC1 19791473 YSINRKXHAOSOKS-UHFFFAOYSA-N 313.239 2.681 10 50 DFCA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)N1 188474 OBBYLBAQSYGCOE-GOEBONIOSA-N 308.337 2.562 10 50 DFCA biogenic COc1ccc(N(C)CC(=O)N2[C@@H](C)CCC[C@H]2C)c(OC)c1 131790427 VMQXSDNKIJDXFP-OKILXGFUSA-N 320.433 2.930 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(F)c3)C2=O)cc1 5061714 JTPJQSZQEOYWTI-GDNBJRDFSA-N 324.311 2.801 10 50 DFCA CC(C)(C)OC(=O)N1CCC[C@H](NCc2ccc(N)cc2)C1 36075385 WHZAGPRKWAFGKU-HNNXBMFYSA-N 305.422 2.758 10 50 DFCA in-vitro Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 11569774 VLGCDSDDKNOPQL-IZZDOVSWSA-N 307.397 2.631 10 50 DFCA c1cc2c(cc1CN[C@H]1CCOC3(CCOCC3)C1)CCCO2 82127856 HQYQMFVLCFYLHP-KRWDZBQOSA-N 317.429 2.829 10 50 DFCA O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccco1 5770280 JQHUQTOZKBLBPU-YFHOEESVSA-N 306.680 2.534 10 50 DFCA CN(C)c1ccc(CNCC[C@@]2(O)CCOC(C)(C)C2)cc1 2488511 VKVFYAGMEATUGN-GOSISDBHSA-N 306.450 2.552 10 50 DFCA CCOc1ccc(CN[C@H]2COc3ccccc3C2)cc1CO 20781380 HCMNKBHYEZTBRW-QGZVFWFLSA-N 313.397 2.671 10 50 DFCA O=C(O)CN1C(=O)/C(=C/C=Cc2ccccc2)SC1=S 1857524758 GCLNYGZZHZVKTK-VXDKAKEBSA-N 305.380 2.529 10 50 DFCA CCCCN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21 15016429 YWARGPVRQWFCNT-QXMHVHEDSA-N 318.423 2.692 10 50 DFCA Nc1ccc(CCNC(=O)c2ccc([C@H]3CCOC3)cc2)cc1 2325774630 FDDPOCZYYNNFNH-KRWDZBQOSA-N 310.397 2.745 10 50 DFCA Cc1ccn2c(F)c(C(=O)N[C@@H](C)c3ccccc3O)nc2c1 215295477 VIOZNACLWHYJDV-NSHDSACASA-N 313.332 2.978 10 50 DFCA CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S 15011453 GWFHAPNJNPCKID-UXBLZVDNSA-N 310.356 2.522 10 50 DFCA COc1ccc2c(c1)c(=O)oc1cc(O[C@@H](C)C(=O)O)ccc12 4029654 AKRPXZBUUJNOJV-VIFPVBQESA-N 314.293 2.807 10 50 DFCA biogenic Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccsc3)C2=O)cc1 448919 AWBWMFWJBZWTSI-MDWZMJQESA-N 312.350 2.723 10 50 DFCA O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O 4261837 MXCDRFGKHNFKIP-CCEZHUSRSA-N 322.298 2.753 10 50 DFCA in-vitro CCN(CC)c1ccc(/C=C2\SC(=S)N(N)C2=O)cc1 15015470 VQTDWGQOJOKABP-XFXZXTDPSA-N 307.444 2.608 10 50 DFCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(F)cc1 12428719 IKJMCCFNFBBFFY-ZSOIEALJSA-N 316.719 2.941 10 50 DFCA COc1ccc(N(C)C)cc1CN1C(=O)c2ccccc2C1=O 45221869 KVTDGSRBEKAAGA-UHFFFAOYSA-N 310.353 2.557 10 50 DFCA CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccco2)SC1=S 5123803 UOZIGPIGTJKAOO-ZKXNXJMVSA-N 311.384 2.590 10 50 DFCA Oc1ccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 22116612 TVURRHSHRRELCG-CYBMUJFWSA-N 305.761 2.734 10 50 DFCA biogenic,fda CCN1C(=O)/C(=C/NCCc2ccc(O)c(O)c2)c2ccccc21 103461501 ZDXRPVOWOQVGCD-NTCAYCPXSA-N 324.380 2.638 10 50 DFCA CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)cc2)c1 1192755957 FWAXRPBEYXPBIM-UHFFFAOYSA-N 307.371 2.764 10 50 DFCA Oc1cccc(F)c1CNc1nc(C2CCOCC2)ns1 895833195 VWTGVKDETMTGIU-UHFFFAOYSA-N 309.366 2.889 10 50 DFCA Cc1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 2870275 JOCWVDKPSVETLS-PTNGSMBKSA-N 321.336 2.574 10 50 DFCA CC(C)CN1CCC(CN(C)Cc2ccc(O)c(O)c2)CC1 67489639 YXPFTSJUGCWOEX-UHFFFAOYSA-N 306.450 2.898 10 50 DFCA Cc1ccc(-c2nc(CNC(=O)c3ccc(O)c(O)c3)co2)cc1 170593217 NBALPRXMQKPMFR-UHFFFAOYSA-N 324.336 2.991 10 50 DFCA CCOc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)O 4826450 KDWYJMGAYIXDOR-UHFFFAOYSA-N 301.298 2.741 10 50 DFCA COc1ccc([N+](=O)[O-])cc1NCc1cccc(OC)c1O 2156376 GAMVHUJKSJWOQJ-UHFFFAOYSA-N 304.302 2.930 10 50 DFCA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2O)N1 188478 OBBYLBAQSYGCOE-HOCLYGCPSA-N 308.337 2.562 10 50 DFCA biogenic CC[C@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1 131090296 YMMWIUXHSQITEM-WHWKNOJMSA-N 314.429 2.795 10 50 DFCA COc1cc(Cl)cc(/C=C2\SC(=S)NC2=O)c1O 12418316 NDTYSWPXHYFXRQ-BAQGIRSFSA-N 301.776 2.543 10 50 DFCA Cc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1 13343399 PXLXQAAVDVTFPN-FLIBITNWSA-N 307.396 2.671 10 50 DFCA OCc1cccc(NCc2ccc(N3CCOCC3)c(F)c2)c1 225601904 MMUXVJBGTQVFTJ-UHFFFAOYSA-N 316.376 2.767 10 50 DFCA COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC 1082906 PVRRCAXMBSOURY-WEVVVXLNSA-N 315.803 2.846 10 50 DFCA CC(C)N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S 2279443 KIWYXGYTYPQXDV-QXMHVHEDSA-N 318.423 2.643 10 50 DFCA CCO[C@H]1C[C@@H](N(C)C(=O)c2cccc(O)c2O)C12CCC2 193136823 AKUYRRAPTGDHRU-KGLIPLIRSA-N 305.374 2.518 10 50 DFCA COc1ccc(N2CCN(C(=O)C3CC=CC3)[C@H](C)C2)cc1 584903552 NOESASIBLPRALV-CQSZACIVSA-N 300.402 2.699 10 50 DFCA CCN(CC)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 356730 MWDVDNKGIMGHOR-UHFFFAOYSA-N 303.358 2.752 10 50 DFCA CN(Cc1ccc(C(N)=O)cc1)Cc1cc(Cl)ccc1O 1347213176 VKFIXJXOGNYCNO-UHFFFAOYSA-N 304.777 2.777 10 50 DFCA COc1ccc([C@H]2CC(C3C(=O)c4ccccc4C3=O)=NN2)cc1 100316226 CHZUVBAZZGLWEA-OAHLLOKOSA-N 320.348 2.781 10 50 DFCA COc1ccc([C@H]2NCCc3cc(OC)c(OC)cc32)c(O)c1 34489 GELCPQIVVOBODV-GOSISDBHSA-N 315.369 2.653 10 50 DFCA biogenic C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C1CCC(F)(F)CC1 170599389 RUTWUWJFPKQZIG-SNVBAGLBSA-N 313.344 2.971 10 50 DFCA CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccco1 13810083 ZPHGDWXLQLVKGK-ZROIWOOFSA-N 303.358 2.998 10 50 DFCA COc1ccc(N2CCN(Cc3ncccc3F)[C@H](C)C2)cc1 72165439 YYJDSSGMVBKGDD-CQSZACIVSA-N 315.392 2.940 10 50 DFCA COc1ccc(OC)c(/C=C2\SC(N3CCCC3)=NC2=O)c1 13893917 PGJRRLSLISHTON-UVTDQMKNSA-N 318.398 2.770 10 50 DFCA Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1 466421 XUMLZVOJZSCVFY-PTNGSMBKSA-N 315.442 2.625 10 50 DFCA Cn1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c2ccccc21 6276438 ZWLZRTWJVVLRIB-LFIBNONCSA-N 317.348 2.640 10 50 DFCA COc1cccc(CN2CC[C@](O)(c3ccccc3C)C2)c1O 65470501 PEJVOEMVFLEMQY-LJQANCHMSA-N 313.397 2.803 10 50 DFCA CCn1cc(CN2CCN(c3ccc(OC)cc3)C[C@H]2C)cn1 106990609 FIDWCEDAIGWMGN-OAHLLOKOSA-N 314.433 2.622 10 50 DFCA COc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C 194107604 GLMDXLQVMLZABI-UHFFFAOYSA-N 307.371 2.818 10 50 DFCA CCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1 200958720 OWOOGVCCMVDZAA-GARJFASQSA-N 312.370 2.922 10 50 DFCA C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)C[C@@H](C)O1 26686924 SNUZYPNRQAUKCE-PRRORJFTSA-N 320.389 2.905 10 50 DFCA COc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1 100549916 VUUDYTQTJJHYFZ-UHFFFAOYSA-N 317.341 2.751 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(F)cc3)C2=O)cc1 179652 YPNVYBBMSBTWJM-XNTDXEJSSA-N 324.311 2.801 10 50 DFCA CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc([N+](=O)[O-])ccc1O 22781493 GJFPLEFPQYVQJN-VNQPRFMTSA-N 306.362 2.598 10 50 DFCA CC(C)[C@H]1OCC[C@@H]1CNCc1ccc(N2CCOCC2)cc1 328629151 OMQCXQXFCZIFCW-IEBWSBKVSA-N 318.461 2.674 10 50 DFCA CCN1C(=O)/C(=C/c2ccccc2NC(C)=O)SC1=S 1134409 HOWDMGISWPVVHH-WQLSENKSSA-N 306.412 2.866 10 50 DFCA CN1CC[C@@H](N(C)Cc2cc(-c3ccccc3)ccc2O)C1=O 271207638 SJHMGVWYWMAAIH-QGZVFWFLSA-N 310.397 2.722 10 50 DFCA CN1C(=O)N(c2ccccc2)C(=S)N[C@@H]1c1ccccc1O 39233281 ZUBJEGGJACOBJQ-AWEZNQCLSA-N 313.382 2.837 10 50 DFCA C[C@@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 5029009 RQIXEAFWAIGPAL-CDNQAWRCSA-N 319.407 2.917 10 50 DFCA CCc1ccccc1-n1c(C)cc(/C=C2/NC(=O)NC2=O)c1C 382049 FQEACYJUBIMXNM-XNTDXEJSSA-N 309.369 2.837 10 50 DFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1ccccc1F 13612153 RSKQRYZPRPJADP-UHFFFAOYSA-N 314.360 2.592 10 50 DFCA C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C[C@@H](C)O1 373611 SNUZYPNRQAUKCE-QOWMEECXSA-N 320.389 2.905 10 50 DFCA COc1cccc(CN(C)C[C@H]2COc3ccccc3O2)c1O 65425770 LLWKAAQGTPKVSJ-AWEZNQCLSA-N 315.369 2.673 10 50 DFCA C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 57278 JRWZLRBJNMZMFE-ZDUSSCGKSA-N 301.386 2.957 10 50 DFCA biogenic,fda COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1 54524 LACCHBDMJUCREJ-UHFFFAOYSA-N 321.383 2.501 10 50 DFCA COc1ccc(N2CCOCC2)c(NC(=O)c2ccccc2)c1 7496806 CCAUCHYBPFNZAP-UHFFFAOYSA-N 312.369 2.784 10 50 DFCA O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O 4180641 UXCPGKVEVFCJTF-UHFFFAOYSA-N 305.305 2.786 10 50 DFCA OCC[C@H]1CN(Cc2ccccc2O)CCN1C1CCCCC1 19227089 FEBSHQRIIQAYOC-SFHVURJKSA-N 318.461 2.594 10 50 DFCA Cc1ccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c(C)c1 13471627 DUSMPJPGAVRNID-DHDCSXOGSA-N 309.369 2.891 10 50 DFCA CC1(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)N=N1 1775999940 YZKZJKKJMNSDMV-HWKANZROSA-N 301.346 2.532 10 50 DFCA CN(C)c1ccc([C@H]2NC(=N)Nc3nc4ccccc4n32)cc1 1408189 VSDUZOLYIPLEJP-HNNXBMFYSA-N 306.373 2.599 10 50 DFCA CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccco1)O2 136266672 DGFXDEYTTYOKTA-QTDMDRALSA-N 310.313 2.644 10 50 DFCA Cc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1 1156203 PXLXQAAVDVTFPN-DHZHZOJOSA-N 307.396 2.671 10 50 DFCA C=CC(=O)NCc1cc(C)n(-c2ccc(OC)c(OC)c2)c1C 1875374240 GRQCMRRDFWAVBM-UHFFFAOYSA-N 314.385 2.914 10 50 DFCA CC(=O)NC[C@@H]1CCCN(Cc2c(O)ccc3ccccc23)C1 65499964 PWOCUWNPESSMBN-HNNXBMFYSA-N 312.413 2.894 10 50 DFCA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)C(=O)C2=O 4720648 IJAOEVJJBKXHGC-SJORKVTESA-N 303.333 2.729 10 50 DFCA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(F)cc1 192668 KZIIJZJXBXWFHI-UVTDQMKNSA-N 316.332 2.620 10 50 DFCA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1 7908518 GKQAFJQNDOQDOG-UHFFFAOYSA-N 318.442 2.848 10 50 DFCA COc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1 317385 RHEDMTBQEIINFG-UHFFFAOYSA-N 310.397 2.587 10 50 DFCA CN(C)c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1 7908231 GBHPTCMLVBXILQ-UHFFFAOYSA-N 324.833 2.885 10 50 DFCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccco3)C2=O)cc1 4754793 GBPSQHFYRBBXJD-UVTDQMKNSA-N 310.309 2.508 10 50 DFCA CN(C)c1ccc(/C=C/S(=O)(=O)NCc2ccccc2)cc1 1398415 NADJTIQPOOGPNW-OUKQBFOZSA-N 316.426 2.843 10 50 DFCA CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C 17489242 AEEVGUCYDLTPHK-RAXLEYEMSA-N 302.334 2.543 10 50 DFCA CN(C)Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O 19902476 LGAGSAWSLPYUFW-UHFFFAOYSA-N 319.332 2.560 10 50 DFCA Cc1nn(C(C)(C)C)cc1[C@H](C)NC(=O)c1cccc(O)c1O 193165146 WLZPEBBARPBTCP-JTQLQIEISA-N 317.389 2.849 10 50 DFCA CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S 4579058 LJISBNMVWATXEQ-XYOKQWHBSA-N 309.412 2.925 10 50 DFCA O=C(O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 1774568 LFISVUKDSDUBDO-JXMROGBWSA-N 311.359 2.502 10 50 DFCA CC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 17032121 HREKVAYMQISPEY-UHFFFAOYSA-N 310.397 2.934 10 50 DFCA COc1ccc(N(C)CC(=O)N2[C@@H](C)CCC[C@@H]2C)c(OC)c1 131790597 VMQXSDNKIJDXFP-KBPBESRZSA-N 320.433 2.930 10 50 DFCA COc1ccc(O)c(CN[C@H]2COc3c(cccc3OC)C2)c1 19635408 FVNJIIAPJOLZQA-CQSZACIVSA-N 315.369 2.503 10 50 DFCA CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)cc3)S2)CC1 19842445 YFRTUEOFVNEUII-QINSGFPZSA-N 315.442 2.603 10 50 DFCA CCN(CC)c1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O 4117284 ZAFLSOMGKMVHII-UHFFFAOYSA-N 310.353 2.596 10 50 DFCA CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)NC1=S 202566 IZHOPYPVXILENA-KAMYIIQDSA-N 303.431 2.610 10 50 DFCA CSc1ccccc1NS(=O)(=O)c1cccc2nonc12 6706493 GAILQKIFXSCIKE-UHFFFAOYSA-N 321.383 2.746 10 50 DFCA CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 1428379 HQSCENGNYMABTI-UHFFFAOYSA-N 323.395 2.938 10 50 DFCA O=C(C1CCN(Cc2ccccc2O)CC1)N1CCCCC1 4591454 KTNCKQREVLTMAU-UHFFFAOYSA-N 302.418 2.617 10 50 DFCA Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccnc1 13546840 YISGMOZSGOGYOU-NTUHNPAUSA-N 315.423 2.978 10 50 DFCA in-vitro COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C 617505 WEGONMKAUZEYAD-UHFFFAOYSA-N 321.354 2.533 10 50 DFCA COc1ccc(-c2ccc(CCC(=O)O)n2CCC(=O)O)cc1 4180643 MLMBNPBVSRFRIC-UHFFFAOYSA-N 317.341 2.656 10 50 DFCA biogenic CC[C@@H](N[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1O 156646293 MTGJDBDEUJOCPV-CMPLNLGQSA-N 316.323 2.596 10 50 DFCA CN1CCCc2cc(CNC(=O)c3cnn4c3CCCC4)ccc21 126493484 PPFMRWJRVHGCQH-UHFFFAOYSA-N 324.428 2.532 10 50 DFCA CCc1cccc(CN2CCC[C@H](NC3CCOCC3)C2)c1O 1615614563 OWLGXQHNZDBGAP-SFHVURJKSA-N 318.461 2.688 10 50 DFCA O=C1NC(=S)S/C1=C/c1ccc(O)c(Br)c1 1206510 BXNBJOXWUKTWQF-XBXARRHUSA-N 316.201 2.644 10 50 DFCA COc1ccc(N2CCN(C(=O)c3ccoc3C)CC2)cc1 13331785 BRJRKPOQTVPTMQ-UHFFFAOYSA-N 300.358 2.559 10 50 DFCA COc1cccc(CN(C)C[C@@H]2COc3ccccc3O2)c1O 65425768 LLWKAAQGTPKVSJ-CQSZACIVSA-N 315.369 2.673 10 50 DFCA O=S(=O)(Nc1ccccc1Cl)c1cccc2nonc12 17032044 VKWFNWRYGRBRIN-UHFFFAOYSA-N 309.734 2.677 10 50 DFCA COc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1 90541 CVMPOEPRYZHBHU-UHFFFAOYSA-N 304.342 2.941 10 50 DFCA CCN1C(=O)/C(=C\N(C(C)=O)c2ccccc2)SC1=S 4529886 UDXOKJLPZXUYPU-FMIVXFBMSA-N 306.412 2.761 10 50 DFCA O=S(=O)(NCc1ccc(N2CCCC2)cc1)c1cccs1 30418947 QXOADWHPJFIZCT-UHFFFAOYSA-N 322.455 2.827 10 50 DFCA CN1CCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)CC1 49740650 ZZUDQWQMLLMTAJ-UHFFFAOYSA-N 324.428 2.760 10 50 DFCA CN(C)c1ccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)cc1 1408193 VSDUZOLYIPLEJP-OAHLLOKOSA-N 306.373 2.599 10 50 DFCA C[C@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 1772265 RQIXEAFWAIGPAL-MUESHUBLSA-N 319.407 2.917 10 50 DFCA CCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)SC1=S 1163380 OOVKAIXAEXAJSC-XGICHPGQSA-N 323.395 2.645 10 50 DFCA COc1cccc(O)c1CN[C@H]1COc2c(cccc2OC)C1 15071632 AXAKZFQIQGFXFW-CYBMUJFWSA-N 315.369 2.503 10 50 DFCA O=[N+]([O-])c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 4980929 XYBTZCVNDVMXMP-UHFFFAOYSA-N 313.357 2.623 10 50 DFCA CO[C@H](C)c1nc(CN(C)C(=O)Cc2ccc(N)cc2)cs1 170678163 MKCJNLOWMKVFGV-LLVKDONJSA-N 319.430 2.634 10 50 DFCA Cc1nn(C)c(C)c1C(=O)NCc1c(C)c2ccccc2n1C 331832744 RMRUSFOEZGLHSH-UHFFFAOYSA-N 310.401 2.767 10 50 DFCA COc1ccc(O)c(CN[C@@H]2COc3c(cccc3OC)C2)c1 19635405 FVNJIIAPJOLZQA-AWEZNQCLSA-N 315.369 2.503 10 50 DFCA Cc1cccc(N2C(=O)/C(=C/c3ccc[nH]3)C(O)=NC2=S)c1 45640 BBWAMUBJFBUCLB-UKTHLTGXSA-N 311.366 2.995 10 50 DFCA CC1(C)OC(=O)C(=Cc2ccc(OCCCF)cc2)C(=O)O1 4085205 ARUXWZPZSCEOKM-UHFFFAOYSA-N 308.305 2.645 10 50 DFCA Cc1ccccc1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 49740619 GBQIXFGFINFVJU-UHFFFAOYSA-N 323.440 2.677 10 50 DFCA OC[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2c(c1)CCO2 265216833 FYLRPMOUQHEDJY-QGZVFWFLSA-N 322.408 2.796 10 50 DFCA CC1(C)C[C@H](NCc2cc(Br)ccc2O)CO1 396522412 JMVPIRNJUBGLEH-NSHDSACASA-N 300.196 2.812 10 50 DFCA Nc1ccc(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)cc1 238068721 UAFWZMVGVPPYFM-MRXNPFEDSA-N 324.380 2.904 10 50 DFCA CCC(CC)(CO)CN(C)C(=O)N[C@H](C)c1ccccc1O 534659691 FNNKGLLQUIALQS-CYBMUJFWSA-N 308.422 2.893 10 50 DFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1 13646893 CMZRXUSQPVCLFJ-UHFFFAOYSA-N 314.360 2.592 10 50 DFCA O=C(O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 13523234 GCLNYGZZHZVKTK-KXBBGWRGSA-N 305.380 2.529 10 50 DFCA in-vitro COc1cc(C(=O)N[C@H](C)Cc2ccc(O)c(O)c2)ccc1C 183445803 QJEPSSMXZLYJMU-GFCCVEGCSA-N 315.369 2.776 10 50 DFCA Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2[nH]1 18118427 YSRQQVXGSGXCND-UHFFFAOYSA-N 323.765 2.639 10 50 DFCA COC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S 4808058 HGBNVLUDGOAIOY-VQHVLOKHSA-N 313.425 2.512 10 50 DFCA Cc1ccc(O)c(CN2CCCC[C@H]2CCN2CCOCC2)c1 65373759 KRMHSMAHABACJO-SFHVURJKSA-N 318.461 2.777 10 50 DFCA CCOC(=O)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 1180165 PHXKIJLKYINHFJ-WQLSENKSSA-N 321.423 2.759 10 50 DFCA Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 8701333 JUCKYURFCJJQEK-UHFFFAOYSA-N 321.380 2.977 10 50 DFCA CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 169299505 UQDAGNYDBCICLZ-IOASZLSFSA-N 314.385 2.707 10 50 DFCA CCc1cccc(CN2C[C@@H](CC(=O)O)OC3(CCC3)C2)c1O 2325787368 WXFCDRKNKZWMBK-OAHLLOKOSA-N 319.401 2.553 10 50 DFCA Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12 6727056 URMRIKAXYFIMGS-UHFFFAOYSA-N 323.374 2.940 10 50 DFCA CCCCO[C@H]1C[C@@H](NC(=O)Cc2ccc(N)cc2)C1(C)C 236863498 FSUSSAOSDOUGNX-CVEARBPZSA-N 304.434 2.911 10 50 DFCA O=C(NCc1ccc(O)cc1O)N1CC[C@@H]2CCCC[C@H]2C1 534631060 DFHRDLGQIYKMJW-JSGCOSHPSA-N 304.390 2.820 10 50 DFCA COc1ccc2c(c1)c(=O)oc1cc(O[C@H](C)C(=O)O)ccc12 4029655 AKRPXZBUUJNOJV-SECBINFHSA-N 314.293 2.807 10 50 DFCA biogenic CC(C)[C@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S 1774365 JZLLRVWRJBPACN-NXIHDVOMSA-N 321.423 2.997 10 50 DFCA CSc1ccc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc1 3853376 CYWKIVCFOIYMTF-JYHZAZBCSA-N 302.384 2.657 10 50 DFCA Cc1cc(CN(C)Cc2cc(-c3cncnc3)ccc2O)on1 823702948 NCMQJNXAEIBSKF-UHFFFAOYSA-N 310.357 2.778 10 50 DFCA COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1 3547553 ZGKICTCYKKEHKP-UHFFFAOYSA-N 314.360 2.797 10 50 DFCA CN(C)c1ccc(/C=C/C=C/C2=N[C@@H](C(=O)O)CS2)cc1 201758620 ULTVSKXCSMDCHR-SBRPLTKKSA-N 302.399 2.921 10 50 DFCA COc1cccc(CN2CC[C@H](n3nc(C)cc3C)C2)c1O 65399242 QYFDMOXTLVPGAP-HNNXBMFYSA-N 301.390 2.661 10 50 DFCA COC(=O)C1=C(C)NC(=O)/C1=C\c1c(O)ccc2ccccc12 453764 UINHRUNTFVXBIO-ZROIWOOFSA-N 309.321 2.506 10 50 DFCA CC(=O)Oc1ccc(OC(C)=O)c(CCc2ccc(N)cc2)c1 396457 AXACZWZPRHOOLK-UHFFFAOYSA-N 313.353 2.905 10 50 DFCA Cc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)C(O)=NC1=S 18046800 OUNSYHXRBPRJPH-XFXZXTDPSA-N 311.366 2.995 10 50 DFCA C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 3911 JRWZLRBJNMZMFE-CYBMUJFWSA-N 301.386 2.957 10 50 DFCA biogenic,fda Cc1cc(C)cc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1 13616217 PHUACGTWUNHOKZ-SXGWCWSVSA-N 309.369 2.891 10 50 DFCA Cc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 7908263 KQLLDMBKWSZSDJ-UHFFFAOYSA-N 304.415 2.540 10 50 DFCA Cc1nc(-c2cccc(NC(=O)Cc3ccc(N)cc3)c2)n[nH]1 237820549 CKNWQSOVVKJHAL-UHFFFAOYSA-N 307.357 2.544 10 50 DFCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 4539068 BLHYTLOQKLPSHW-VSUWBIFXSA-N 311.359 2.500 10 50 DFCA COc1ccc(NC(=O)c2cn(Cc3ccc(N)cc3)cn2)cc1 71775240 ANVXBYQCWWCNBX-UHFFFAOYSA-N 322.368 2.775 10 50 DFCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/NCc1ccncc1 100149132 GZWPGZQKVBKPCE-SFQUDFHCSA-N 306.369 2.786 10 50 DFCA COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 14813714 RRRSSAVLTCVNIQ-UHFFFAOYSA-N 300.266 2.585 10 50 DFCA endogenous,in-man CN1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1 19790600 VVXXHGFEFVWBLH-RAXLEYEMSA-N 321.833 2.558 10 50 DFCA Nc1c([N+](=O)[O-])cc(Cl)c2c1C(=O)c1ccccc1C2=O 4020295 PGAPGTACLZXQSV-UHFFFAOYSA-N 302.673 2.606 10 50 DFCA COc1ccc([C@@H]2NCCc3cc(OC)c(OC)cc32)c(O)c1 34488 GELCPQIVVOBODV-SFHVURJKSA-N 315.369 2.653 10 50 DFCA biogenic CCN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S 4652208 UTWJXFSULOYIOM-KPKJPENVSA-N 301.396 2.851 10 50 DFCA COCCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S 2362024 JKGWHTFTYVOIIM-RAXLEYEMSA-N 323.439 2.933 10 50 DFCA COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 13484756 NKGJZNRUAGQIRY-UHFFFAOYSA-N 314.293 2.888 10 50 DFCA biogenic CC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S 1236354 PCAIRIHYTGPGJF-DFYQSJSGSA-N 307.396 2.751 10 50 DFCA O=C1N=C(O)/C(=C/c2ccc[nH]2)C(=O)N1Cc1ccc(F)cc1 501984 RCOHKUQUXYWACK-JYRVWZFOSA-N 313.288 2.656 10 50 DFCA COc1ccc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1 318816 WQMDZIPJUZAZBC-GZTJUZNOSA-N 322.364 2.773 10 50 DFCA CC[C@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S 1236356 PCAIRIHYTGPGJF-UBYNWHESSA-N 307.396 2.751 10 50 DFCA CCOc1cccc(CN2CCC[C@H](N3CCCC3)C2)c1O 39552404 NMKSRVNRTSGWJX-INIZCTEOSA-N 304.434 2.851 10 50 DFCA COc1ccc(N2CCN(c3ccncc3F)[C@H](C)C2)cc1 95360908 ZYRXTBAXNSEYAC-CYBMUJFWSA-N 301.365 2.944 10 50 DFCA CCN(CC)c1ccc(CN[C@@H](CCSC)C(=O)O)cc1 113402131 DOYVSGSHKDZMIA-HNNXBMFYSA-N 310.463 2.829 10 50 DFCA Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 13612151 RROMCCWBQGKCQW-UHFFFAOYSA-N 310.397 2.762 10 50 DFCA COCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S 6008159 YJUXDAGSODUXIP-FMIVXFBMSA-N 309.412 2.543 10 50 DFCA COCCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)SC1=S 2984426 IDHXSTHOCWUYID-LCYFTJDESA-N 323.439 2.851 10 50 DFCA CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S 1774362 JZLLRVWRJBPACN-KGTBHZDVSA-N 321.423 2.997 10 50 DFCA CC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1O 447174 LIYJYLMLEYGYHD-UHFFFAOYSA-N 305.355 2.704 10 50 DFCA C[C@@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 26771425 RQIXEAFWAIGPAL-LWBFEZQHSA-N 319.407 2.917 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C[C@H](C)O1 976556 SNUZYPNRQAUKCE-ZCJISOJFSA-N 320.389 2.905 10 50 DFCA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(N(C)C)cc2)C1 199766 KJOMMTWHMFNFFY-QGZVFWFLSA-N 317.477 2.833 10 50 DFCA COc1ccc(N2CCN(C(=O)Cc3cccc(C)c3)CC2)cc1 6715700 ODJKKRYGGUCDQJ-UHFFFAOYSA-N 324.424 2.895 10 50 DFCA Nc1c(Cl)c(Cl)c(N)c2c1C(=O)c1ccccc1C2=O 4531154 KZYAYVSWIPZDKL-UHFFFAOYSA-N 307.136 2.933 10 50 DFCA COCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1 2881619 CKBZIKHFSDDWCP-UHFFFAOYSA-N 303.358 2.827 10 50 DFCA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/c1cccs1 2967268 CVKNBVVYFQHHMF-FMIVXFBMSA-N 304.371 2.543 10 50 DFCA CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)N=C1S 465751 JWTLHXXDAQOPIO-KAMYIIQDSA-N 301.415 2.776 10 50 DFCA O=C(NCc1ccco1)C1CCN(Cc2ccccc2O)CC1 4725445 IWBAKMSMYPETFT-UHFFFAOYSA-N 314.385 2.514 10 50 DFCA O=C(O)c1cccc2c1CCN(Cc1ccc(F)cc1O)C2 1875321203 YCSCWXPGDXFCKY-UHFFFAOYSA-N 301.317 2.788 10 50 DFCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)c(Cl)c1 382067 BPHJQZLLOKYAFA-UITAMQMPSA-N 312.152 2.954 10 50 DFCA C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccccc3F)S2)C[C@@H](C)O1 4349465 ISMPTUAXRFRLKB-QOWMEECXSA-N 320.389 2.905 10 50 DFCA CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\c2ccco2)SC1=S 5123804 UOZIGPIGTJKAOO-OLKPEBQYSA-N 311.384 2.590 10 50 DFCA O=C(NCc1ccccc1O)[C@@H]1NCCC[C@@H]1c1ccccc1 1616031720 QCSMPCCNSIDTMW-SJLPKXTDSA-N 310.397 2.544 10 50 DFCA C[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(N2CCCC2)cc1 72117497 UPHSKEGBNUACFW-DOTOQJQBSA-N 315.461 2.806 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(C)c3)C2=O)cc1 449123 BXWXEMBYDVRTPJ-LFIBNONCSA-N 320.348 2.970 10 50 DFCA O=C1CN(Cc2ccccc2O)C(=O)N1C1CCC(F)(F)CC1 819167636 DNORUDFSCWGCSU-UHFFFAOYSA-N 324.327 2.734 10 50 DFCA COc1cc2c(cc1OC)[C@@H](c1cccc(OC)c1O)NCC2 188170 ZDGMSHXREFSHRS-QGZVFWFLSA-N 315.369 2.653 10 50 DFCA COC(=O)CSC1=NC(=O)/C(=C/c2cccc(OC)c2)S1 22148047 FGSWKBJMKRQADH-XFFZJAGNSA-N 323.395 2.572 10 50 DFCA COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3)C[C@H]21 13130700 XFTVUURSJLMHDQ-CQSZACIVSA-N 324.336 2.714 10 50 DFCA CN(C(=O)c1ccc(F)c2c1CCNC2)c1ccc(Cl)nc1 2325786855 LXGJOSPFLXEAAJ-UHFFFAOYSA-N 319.767 2.796 10 50 DFCA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OCC)c1O 4987174 GXUSXXKHSOXWJW-CQSZACIVSA-N 307.390 2.709 10 50 DFCA COC(=O)c1ccccc1NC(=S)NNc1ccccc1 135311 AFCJZHHMSKKGAE-UHFFFAOYSA-N 301.371 2.787 10 50 DFCA COc1ccc([C@@H]2CC(C3C(=O)c4ccccc4C3=O)=NN2)cc1 100316223 CHZUVBAZZGLWEA-HNNXBMFYSA-N 320.348 2.781 10 50 DFCA CN1C(=O)N(c2ccccc2)C(=S)N[C@H]1c1ccccc1O 39233280 ZUBJEGGJACOBJQ-CQSZACIVSA-N 313.382 2.837 10 50 DFCA O=C(O)/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1 14690034 PULWRMOKQNWQBD-LZSLGQGWSA-N 314.293 2.777 10 50 DFCA biogenic,in-vitro COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3O)C[C@@H]21 16667128 VXFVFGKJAZZVQA-ZDUSSCGKSA-N 324.336 2.714 10 50 DFCA C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 966689 BLHYTLOQKLPSHW-LOBLAWFCSA-N 311.359 2.500 10 50 DFCA O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1 11812789 HDRKLLZZTGGXBO-UHFFFAOYSA-N 302.418 2.663 10 50 DFCA CC(C)Cc1ncc(NC(=O)NCc2c(O)cccc2F)cn1 931202277 KAHAWFGYKLLFRA-UHFFFAOYSA-N 318.352 2.842 10 50 DFCA Cc1ccc(N2CC[C@@H](NCc3cccc(F)c3O)C2=O)cc1 1875284626 BPIUKLMMHXIEHD-MRXNPFEDSA-N 314.360 2.735 10 50 DFCA CCCNC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 22014966 OHLVNORLMZJCSW-UHFFFAOYSA-N 321.376 2.920 10 50 DFCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1Cl 196420 FXRFMKDWSSRPKF-FMIVXFBMSA-N 308.790 2.643 10 50 DFCA CN1CCN(c2ccc(CNC(=O)C3CCCCC3)cc2)CC1 4362587 VHFHGPUVQGOTAF-UHFFFAOYSA-N 315.461 2.635 10 50 DFCA CC(=O)c1cc(C)c(O)c(CN2C(=O)c3ccccc3C2=O)c1 28580910 WNYGUSURFFUJKJ-UHFFFAOYSA-N 309.321 2.699 10 50 DFCA COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1O 15011893 MEMTYGCOSVJAGV-WEVVVXLNSA-N 315.803 2.885 10 50 DFCA OC[C@H](Cc1c[nH]c2ccccc12)NCc1ccc2c(c1)CCO2 265216830 FYLRPMOUQHEDJY-KRWDZBQOSA-N 322.408 2.796 10 50 DFCA CC(C)[C@H](C(=O)O)N1C(=O)/C(=C/c2ccco2)SC1=S 19891572 UOZIGPIGTJKAOO-ABRRARGCSA-N 311.384 2.590 10 50 DFCA CO[C@@H]1CCC[C@]12CCCN(C(=O)Cc1ccc(N)cc1)C2 1704339951 RLQLACABNMBKTK-SJLPKXTDSA-N 302.418 2.619 10 50 DFCA CCCN1CCN(Cc2cc(-c3ccccn3)ccc2O)CC1 23362825 XNCDHUJEIQEOAZ-UHFFFAOYSA-N 311.429 2.982 10 50 DFCA Cc1ccc(O)c(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1 15836551 YJCMGQYNZXRELQ-YBEGLDIGSA-N 322.364 2.779 10 50 DFCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(Cl)cc1 114352 MTHYUYCHPXSICZ-FMIVXFBMSA-N 308.790 2.643 10 50 DFCA COc1cc(Cl)cc(/C=C2\SC(=S)NC2=O)c1OC 15015600 MHEJFXVKEMZQRE-WTKPLQERSA-N 315.803 2.846 10 50 DFCA CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 469762 KSLIIEYWCJPWRW-UHFFFAOYSA-N 319.332 2.875 10 50 DFCA O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O 3812865 QQBDLJCYGRGAKP-FOCLMDBBSA-N 302.242 2.910 10 50 DFCA fda CC(C)(C)OC(=O)N1CCC(NCc2ccc(N)cc2)CC1 36075383 HBKSHEPHTFBUGC-UHFFFAOYSA-N 305.422 2.758 10 50 DFCA in-vitro Oc1ccc(Br)cc1C1=NN[C@@H](c2cccnc2)C1 235552 HBUPYBHSCCVWQN-GFCCVEGCSA-N 318.174 2.988 10 50 DFCA biogenic Cc1nonc1CNC1CCN(c2ccc3c(c2)CCC3)CC1 952975459 RRZHQQFBDGMTJJ-UHFFFAOYSA-N 312.417 2.625 10 50 DFCA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(SC)cc1 312958 SAVWHZZWSBDIFK-LCYFTJDESA-N 303.383 2.711 10 50 DFCA CCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 1317902 QPAIYKXQBKFTOB-KHPPLWFESA-N 304.396 2.620 10 50 DFCA CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 16667665 BGFWIUDYAMVKAS-VBKFSLOCSA-N 308.337 2.547 10 50 DFCA COc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1 618038 GDBYVDVMWKTPKO-UHFFFAOYSA-N 316.426 2.648 10 50 DFCA COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1O 306568 FFGVXCHVLANQIV-GXDHUFHOSA-N 318.398 2.857 10 50 DFCA CC(C)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 1188141 KAZTZGSRUMJEKJ-KHPPLWFESA-N 304.396 2.619 10 50 DFCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccccc1O 16667611 FJFWVJMWEOCJMI-JYRVWZFOSA-N 314.728 2.507 10 50 DFCA CCOCCCN/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O 6160255 JUWUNNYJPSSNDG-KAMYIIQDSA-N 322.792 2.891 10 50 DFCA Cc1cc(C)c(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1 969026 IIWGSZYYGUPINA-SDQBBNPISA-N 321.423 2.898 10 50 DFCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1 288845 STDORJMXHFZTBH-UHFFFAOYSA-N 313.762 2.855 10 50 DFCA CCN(CC)c1ccc(CN[C@H](CCSC)C(=O)O)cc1 113402132 DOYVSGSHKDZMIA-OAHLLOKOSA-N 310.463 2.829 10 50 DFCA O=C(NCc1cccc(Cl)c1O)NC[C@@H]1CC12CCOCC2 894324981 ZJKJTPHKQHYLTH-LBPRGKRZSA-N 324.808 2.662 10 50 DFCA Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 22116608 TVURRHSHRRELCG-ZDUSSCGKSA-N 305.761 2.734 10 50 DFCA biogenic,fda O=C(O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S 969630 ZITLVBDLNPUREM-VQHVLOKHSA-N 313.425 2.814 10 50 DFCA Cc1c(C(=O)Nc2ccc(O)cc2C(=O)O)cccc1[N+](=O)[O-] 4695625 SIHBAPGHAYVHKR-UHFFFAOYSA-N 316.269 2.559 10 50 DFCA CCN1C(=O)/C(=C/Nc2nc3ccccc3[nH]2)SC1=S 5576628 ROTLNWNRDJSSAS-YFHOEESVSA-N 304.400 2.696 10 50 DFCA COc1ccc2c(c1)OC[C@H](NCc1cc(F)ccc1O)C2 1875284923 VYZSOJVCUPAEKP-CQSZACIVSA-N 303.333 2.633 10 50 DFCA CCc1ccc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)cc1 16162096 BMJVXMQVWCVIEM-MHWRWJLKSA-N 309.369 2.837 10 50 DFCA C[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(N2CCCC2)cc1 72117500 UPHSKEGBNUACFW-WBVHZDCISA-N 315.461 2.806 10 50 DFCA CN(C)c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1 47583 SUVAYMBUCQBFFX-LFIBNONCSA-N 321.405 2.523 10 50 DFCA Cc1c(C)c(C)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1C 2532369 XGQBBNWYGXDBFO-UHFFFAOYSA-N 314.385 2.663 10 50 DFCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)O1 368342 MVHBYIKBAXAGNM-UHFFFAOYSA-N 318.325 2.661 10 50 DFCA CCc1noc(CN(C)Cc2cc(C(C)(C)C)cc(O)c2O)n1 152489121 IMLDHYBSEBEPEL-UHFFFAOYSA-N 319.405 2.973 10 50 DFCA O=C(O)CCc1cccc(-n2ccnc2-c2ccc(O)c(O)c2)c1 77472588 WFXQDLGZFACAON-UHFFFAOYSA-N 324.336 2.968 10 50 DFCA O=C(NCc1cccc(Cl)c1O)N[C@H]1C[C@@H]1C(F)(F)F 1615554148 QXNHZZPBDSLHCO-CBAPKCEASA-N 308.687 2.796 10 50 DFCA CCOCCCNCc1cc(-c2cccc(OC)n2)ccc1O 12165373 ZMSDAZOBQOQYEI-UHFFFAOYSA-N 316.401 2.979 10 50 DFCA O=S(=O)(NCc1ccc(N2CCCC2)cc1)c1ccccc1 13675723 TWGNUMIWIKVYII-UHFFFAOYSA-N 316.426 2.765 10 50 DFCA O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(F)cc1 442994 PPGMDHPWICKRAI-UHFFFAOYSA-N 301.726 2.986 10 50 DFCA CN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)SC1=S 4498700 FCAOSWMCMOBGFU-XCVCLJGOSA-N 313.787 2.900 10 50 DFCA CCn1cc(CNCc2cc(Br)ccc2O)c(C)n1 894430979 BKQBPESUUXXLMN-UHFFFAOYSA-N 324.222 2.969 10 50 DFCA CCCC1=NN2C(=N)/C(=C/c3ccc(O)cc3)C(=O)N=C2S1 3863397 KAMIRKAIFSBTDC-HXEMGQCCSA-N 314.370 2.811 10 50 DFCA Cc1cc2ncn(C[C@H](O)COc3ccc(N)cc3)c2cc1C 1052977 BYGDSSDWYVOZAD-HNNXBMFYSA-N 311.385 2.675 10 50 DFCA CCCCO[C@H]1C[C@H](NC(=O)Cc2ccc(N)cc2)C1(C)C 236865591 FSUSSAOSDOUGNX-HOTGVXAUSA-N 304.434 2.911 10 50 DFCA O=C(O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 1793562 FCFWOZQHXOJVMA-HCFISPQYSA-N 319.407 2.919 10 50 DFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)cc1 179622 NJLOBHSBFSRLRJ-UKTHLTGXSA-N 312.350 2.723 10 50 DFCA O=C(O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S 966913 SSAUUIZMSBNQPA-YFHOEESVSA-N 311.359 2.502 10 50 DFCA CC1(C)C[C@@H](NCc2cc(Br)ccc2O)CO1 396522408 JMVPIRNJUBGLEH-LLVKDONJSA-N 300.196 2.812 10 50 DFCA O=C(NCc1ccccc1O)[C@H]1NCCC[C@@H]1c1ccccc1 1616031704 QCSMPCCNSIDTMW-AEFFLSMTSA-N 310.397 2.544 10 50 DFCA Cc1nc(CC(C)C)c(C(=O)NCc2cc(O)ccc2O)s1 952993011 AAZHQAQIILSIRF-UHFFFAOYSA-N 320.414 2.991 10 50 DFCA O[C@@]1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCCS2 16945935 LYLQYZVIKOYZGX-GOSISDBHSA-N 311.430 2.857 10 50 DFCA Cc1cccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1 2837573 ACLBTXCSAQHUQD-PTNGSMBKSA-N 321.336 2.574 10 50 DFCA CCN(CC)c1ccc(/C=C2\SC(=N)NC2=O)c(OC)c1 5027263 OTQXKDNBKZJBOV-JYRVWZFOSA-N 305.403 2.680 10 50 DFCA Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1cccc(Cl)c1 509796 IOOVPPWESCVTJM-VGOFMYFVSA-N 315.760 2.928 10 50 DFCA CCC(CC)(CO)CN(C)C(=O)N[C@@H](C)c1ccccc1O 534659692 FNNKGLLQUIALQS-ZDUSSCGKSA-N 308.422 2.893 10 50 DFCA CCc1cccc(CN2CCC[C@@H](NC3CCOCC3)C2)c1O 1615614562 OWLGXQHNZDBGAP-GOSISDBHSA-N 318.461 2.688 10 50 DFCA CCn1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc2c1=O 32617991 GDGMROWCQJTDAL-SDNWHVSQSA-N 317.348 2.909 10 50 DFCA COc1ccc(CC(=O)c2ccc(O)c(CN(C)C)c2O)cc1 23135285 WATLLIWGFHSWCF-UHFFFAOYSA-N 315.369 2.593 10 50 DFCA biogenic COc1ccc(N2CCN(C(=O)C3CC=CC3)[C@@H](C)C2)cc1 584903551 NOESASIBLPRALV-AWEZNQCLSA-N 300.402 2.699 10 50 DFCA Oc1ccc(-c2ccccn2)cc1CN[C@H]1CN2CCC1CC2 20601201 WEQPVRQMEISUDR-SFHVURJKSA-N 309.413 2.638 10 50 DFCA CCC(CC)n1ncc(C(=O)NCc2ccc(O)cc2O)c1C 585088160 NBXZOYFLTQXKLA-UHFFFAOYSA-N 317.389 2.894 10 50 DFCA COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)cc1Cl 228424 SUQNAIDSQPWGLX-YHYXMXQVSA-N 312.152 2.954 10 50 DFCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1sc(S)nc1O 16265474 OOBDWQWZXVRCAH-YFHOEESVSA-N 317.395 2.944 10 50 DFCA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(N(C)C)cc2)C1 199760 KJOMMTWHMFNFFY-KRWDZBQOSA-N 317.477 2.833 10 50 DFCA CC[C@H](N[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1O 156645894 MTGJDBDEUJOCPV-PWSUYJOCSA-N 316.323 2.596 10 50 DFCA Cc1oc(C(=O)O)cc1COc1ccc2ccc(=O)oc2c1 91024 ZRNJAOMUWYEWJY-UHFFFAOYSA-N 300.266 2.972 10 50 DFCA biogenic O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 1232004 LFISVUKDSDUBDO-YFHOEESVSA-N 311.359 2.502 10 50 DFCA Cc1ccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)cc1C 12466116 ROOAJJXSHQWJKB-SXGWCWSVSA-N 309.369 2.891 10 50 DFCA Cc1ccc(N2CC[C@H](NCc3cccc(F)c3O)C2=O)cc1 1875284625 BPIUKLMMHXIEHD-INIZCTEOSA-N 314.360 2.735 10 50 DFCA COc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1OC 15745961 VCZCYZKTNMCTAM-RAXLEYEMSA-N 318.398 2.770 10 50 DFCA CO[C@@H]1CCOC[C@H]1n1ccnc1-c1ccc(N(C)C)cc1 1857718172 BNOWAJGGIBIBAN-HZPDHXFCSA-N 301.390 2.593 10 50 DFCA CC(=O)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 4719528 OPBUWZKSOVYCFZ-UXBLZVDNSA-N 312.803 2.592 10 50 DFCA O=C(O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S 1229671 KEBHCTFINUXFOZ-LUAWRHEFSA-N 307.396 2.753 10 50 DFCA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1 967018 KHTIVCAWHJDRIE-FMIVXFBMSA-N 321.423 2.925 10 50 DFCA CCc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1 13482424 MIFVHNNAIDORDI-JLJGJNDSSA-N 308.337 2.860 10 50 DFCA aggregator CC/C(NCc1ccc(OC)cc1)=C1\SC(=S)NC1=O 252488798 IZGXZUJNBRCNMM-VAWYXSNFSA-N 308.428 2.554 10 50 DFCA COc1ccc(N2CCN(Cc3nnc(C)s3)[C@H](C)C2)cc1 670451171 HFVOTRJAHQPRLG-GFCCVEGCSA-N 318.446 2.566 10 50 DFCA COc1ccc(CNCC[C@H]2COCCC2(OC)OC)cc1C 1461761481 RUCJJNIUGWQILK-INIZCTEOSA-N 323.433 2.509 10 50 DFCA COC(=O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S 1214396 IVSVZOITWFXZKP-BENRWUELSA-N 321.423 2.841 10 50 DFCA Cc1nn(C(C)(C)C)cc1[C@@H](C)NC(=O)c1cccc(O)c1O 193165133 WLZPEBBARPBTCP-SNVBAGLBSA-N 317.389 2.849 10 50 DFCA COCCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 2682484 XUIOSFQKVLTYQQ-XFXZXTDPSA-N 309.412 2.630 10 50 DFCA CCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 2903994 UFDIBLVALDVRCF-GHRIWEEISA-N 322.364 2.937 10 50 DFCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)c(C)c1 5091713 UQZGSQRVSRVSRC-ZSOIEALJSA-N 324.336 2.871 10 50 DFCA Cc1cccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N=C3O)c2C)c1 8744511 VFWSXUNTJLZXOM-UHFFFAOYSA-N 323.352 2.992 10 50 DFCA O=S(=O)(Nc1cccc(Cl)c1)c1cccc2nonc12 17032042 JUPLHHPFQYVWQI-UHFFFAOYSA-N 309.734 2.677 10 50 DFCA CCc1ccc(CN2CCN(c3ccc(OC)cc3)CC2)nc1 220100878 BDCLVQXRTSNQHJ-UHFFFAOYSA-N 311.429 2.975 10 50 DFCA COc1ccc(C(=O)C=[N+]=[N-])c([N+](=O)[O-])c1Cc1ccccc1 5249038 PBIOJPSGHQMFJQ-UHFFFAOYSA-N 311.297 2.678 10 50 DFCA Cc1cc(C(=O)N2CC[C@@H](C(=O)O)C2)c(C)n1-c1ccccc1 237704875 OFGKCWGIEJNORC-CQSZACIVSA-N 312.369 2.641 10 50 DFCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1 16667978 LTLHZKDASZUSMJ-ZSOIEALJSA-N 314.728 2.507 10 50 DFCA CN(C)C(=O)c1ccnc(NCc2c(O)cccc2Cl)c1 126941442 DUIJUIBFTZLUJL-UHFFFAOYSA-N 305.765 2.755 10 50 DFCA O=C1CCCN1c1ccc(NCc2cccc(F)c2O)nc1 825376119 VGMJCWZYNVEZFG-UHFFFAOYSA-N 301.321 2.665 10 50 DFCA Cc1ccccc1/C=C1/SC(=S)N(CCC(=O)O)C1=O 1156119 HQGQEWUGTZRKDA-DHZHZOJOSA-N 307.396 2.671 10 50 DFCA Cc1ccc(O)c(CN2CCC[C@@H](C(=O)N3CCCC3)C2)c1 65469008 LPEYRWKBXLDRHR-OAHLLOKOSA-N 302.418 2.535 10 50 DFCA Cc1cccc2cc(C=C3SC(=S)NC3=O)c(O)nc12 2049289245 IEKLBZDVOZCAPI-UHFFFAOYSA-N 302.380 2.738 10 50 DFCA C[C@H](NC(=O)C1(C(=O)O)CCCCCC1)c1ccccc1O 902516718 KGLIOMLWVXJXQF-LBPRGKRZSA-N 305.374 2.995 10 50 DFCA O=S(=O)(NCc1ccco1)c1cc(Cl)cc(Cl)c1O 2889984 FWZSCUNXSXADRB-UHFFFAOYSA-N 322.169 2.771 10 50 DFCA COc1cc([N+](=O)[O-])cc(CN2CCc3ccccc3C2)c1O 23280267 SOFHCEHXYNXJJL-UHFFFAOYSA-N 314.341 2.867 10 50 DFCA CC(C)C1=NN2C(=N)/C(=C/c3ccc(O)cc3)C(=O)N=C2S1 107051 SDBDPVLZCHVKMO-RQWODAFVSA-N 314.370 2.667 10 50 DFCA CN(C)c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 12625424 SUVAYMBUCQBFFX-WJDWOHSUSA-N 321.405 2.523 10 50 DFCA O=S(=O)(Nc1ccc(O)cc1)c1cccc2cccnc12 470734 KVFNSUPFXGYOKN-UHFFFAOYSA-N 300.339 2.741 10 50 DFCA Oc1ccc(-c2ccccn2)cc1CN[C@@H]1CN2CCC1CC2 20601200 WEQPVRQMEISUDR-GOSISDBHSA-N 309.413 2.638 10 50 DFCA COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3O)C[C@H]21 16667129 VXFVFGKJAZZVQA-CYBMUJFWSA-N 324.336 2.714 10 50 DFCA COc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)ccc1O 39155 MASBCOMWUWLCRH-GXDHUFHOSA-N 318.398 2.857 10 50 DFCA Oc1c(F)cccc1CN=c1[nH]nc(CC(F)(F)F)s1 1875275013 NQOFUSJPOUOFRI-UHFFFAOYSA-N 307.272 2.522 10 50 DFCA COCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S 2673068 PZPFDZNZJKVZSS-XFXZXTDPSA-N 309.412 2.543 10 50 DFCA COc1ccc(N2CCN(C(=O)Cc3ccccc3C)CC2)cc1 6699400 FAWKWBDORAAPMJ-UHFFFAOYSA-N 324.424 2.895 10 50 DFCA CC[C@@H](Oc1ccccc1C)C(=O)NCc1c(O)cccc1O 952992826 KDOXQNVGBKOOOI-MRXNPFEDSA-N 315.369 2.880 10 50 DFCA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1cccs1 450313 CVKNBVVYFQHHMF-XFXZXTDPSA-N 304.371 2.543 10 50 DFCA COC(=O)c1ccc2c(c1)nc(-c1cccc3c1CCNC3)n2C 71747102 HNGMZXSMYGIRCG-UHFFFAOYSA-N 321.380 2.673 10 50 DFCA COCCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S 2682496 SOKVAPKVHNMGAS-RAXLEYEMSA-N 323.439 2.933 10 50 DFCA CC(C)(C)c1nnc(C(=O)NCc2cccc(Cl)c2O)o1 903046557 YQFZREXHWRALSA-UHFFFAOYSA-N 309.753 2.656 10 50 DFCA O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1 3139774 RPNLKHSBSLHOSQ-UHFFFAOYSA-N 322.320 2.855 10 50 DFCA C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccccc3)S2)C[C@@H](C)O1 88737 JEAOKBNQIMLGIZ-MEUQCKMUSA-N 302.399 2.766 10 50 DFCA Cc1ccccc1N1C(=O)/C(=C/c2ccc[nH]2)C(=O)N=C1S 1236801 OUNSYHXRBPRJPH-FMIVXFBMSA-N 311.366 2.566 10 50 DFCA COc1ccccc1OC1CN(Cc2cccc(OC)c2O)C1 65432049 SKHCEULFVMUBCL-UHFFFAOYSA-N 315.369 2.673 10 50 DFCA Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(N)cc1 100078191 YSVKKVUAUKQDBY-FMQUCBEESA-N 314.389 2.784 10 50 DFCA Cc1[nH]cnc1CSCCNC1CCC2(CCNCC2)CC1 67842360 WVQCYXHFEWUFNF-UHFFFAOYSA-N 322.522 2.853 10 50 DFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 49740523 HFILJLVHFOTUHJ-UHFFFAOYSA-N 314.360 2.592 10 50 DFCA COc1cccc2c1OC[C@@H](NCc1ccc3c(c1)CCO3)C2 20386613 ZZAUYXSGQWDCSV-INIZCTEOSA-N 311.381 2.723 10 50 DFCA Cc1ccccc1/C=C1\SC(=S)N(CCC(=O)O)C1=O 14671559 HQGQEWUGTZRKDA-FLIBITNWSA-N 307.396 2.671 10 50 DFCA O=C(c1cc2cc(O)c(O)cc2s1)N1CCCSCC1 585122375 YUFYHMOVZGOGOS-UHFFFAOYSA-N 309.412 2.892 10 50 DFCA COc1ccc(N2CCN(C[C@H]3CCOC3)CC2(C)C)cc1 106996925 RUKSFPOVGCBDJJ-OAHLLOKOSA-N 304.434 2.632 10 50 DFCA CO[C@@H](C)c1nc(CN(C)C(=O)Cc2ccc(N)cc2)cs1 170678159 MKCJNLOWMKVFGV-NSHDSACASA-N 319.430 2.634 10 50 DFCA Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1O 103247 KCSMXKYGJWZDBR-UHFFFAOYSA-N 322.342 2.718 10 50 DFCA COc1nscc1C(=O)NCc1ccc(N2CCCC2)cc1 1875300600 JZGFHLNNHVLECJ-UHFFFAOYSA-N 317.414 2.682 10 50 DFCA Cn1nc(C2CC2)cc1NC(=O)NCc1cccc(Cl)c1O 1354888552 QBWJWRKXUZVBAB-UHFFFAOYSA-N 320.780 2.978 10 50 DFCA O=C1CN(Cc2ccccc2O)C(=O)N1[C@H]1CCCC(F)(F)C1 819168414 PJWRUKRKPPGDMM-LBPRGKRZSA-N 324.327 2.734 10 50 DFCA CC(=C/c1ccccc1)/C=C1/SC(N2CCOCC2)=NC1=O 48281 OXILYMAORVXQHT-OWTZWGKBSA-N 314.410 2.935 10 50 DFCA CCN(CC)c1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1 476097 DFYSLZWVNQSNDI-KAMYIIQDSA-N 303.431 2.562 10 50 DFCA O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1F 215690 WGXIRNBELJHWOJ-UHFFFAOYSA-N 305.305 2.882 10 50 DFCA Oc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCOCC1 20783193 ARADCAAKTLWBSI-UHFFFAOYSA-N 313.353 2.620 10 50 DFCA O=C(Nc1cccc(N2CCOCC2)c1)c1c(O)cccc1F 132442671 RVMKHWSCZYEFKT-UHFFFAOYSA-N 316.332 2.620 10 50 DFCA CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)SC1=S 1013913 XGXARAFVBIAXJM-XFFZJAGNSA-N 324.383 2.825 10 50 DFCA O=[N+]([O-])c1ccc(O)c(CNc2ccc3c(c2)OCCO3)c1 112372391 LJXHAXUJOVEFAL-UHFFFAOYSA-N 302.286 2.684 10 50 DFCA N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 100424378 NSGXUYSLMCEETC-ZRDIBKRKSA-N 320.377 2.890 10 50 DFCA Cc1ccc(O)c(CNCCNCc2cc(C)ccc2O)c1 22581996 FPLZZQVRIKYDDZ-UHFFFAOYSA-N 300.402 2.594 10 50 DFCA Cn1cc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)cn1 218205587 WDVFSPJMXUFTHR-UHFFFAOYSA-N 321.296 2.669 10 50 DFCA CCCOc1cccc(/C=C2\SC(NC(C)=O)=NC2=O)c1 16225519 SYSOKRWGDKYENE-LCYFTJDESA-N 304.371 2.582 10 50 DFCA Cc1ccc(CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1 30753363 DUZAKRGYOILPIY-UHFFFAOYSA-N 324.424 2.691 10 50 DFCA C[C@@H]1CCCN(C(=O)CCNCc2ccc3c(c2)CCCO3)C1 65396427 KBFGOARMGXHSGK-OAHLLOKOSA-N 316.445 2.750 10 50 DFCA CCN(CC)c1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1 408873 QDPSKNLBGDIWJL-UHFFFAOYSA-N 309.365 2.800 10 50 DFCA O=C1CCCN1C1CCN(Cc2cc(Cl)ccc2O)CC1 71756913 NPDMAYQNVNQDRC-UHFFFAOYSA-N 308.809 2.632 10 50 DFCA COc1cccc(CN2CC[C@@H](n3nc(C)cc3C)C2)c1O 65399241 QYFDMOXTLVPGAP-OAHLLOKOSA-N 301.390 2.661 10 50 DFCA CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O 19312805 KNHDMPKNOKJANK-UHFFFAOYSA-N 322.408 2.771 10 50 DFCA CN1CC[C@H](N(C)Cc2cc(-c3ccccc3)ccc2O)C1=O 271207637 SJHMGVWYWMAAIH-KRWDZBQOSA-N 310.397 2.722 10 50 DFCA COc1cccc2c1OC[C@H](NCc1ccc3c(c1)CCO3)C2 20386606 ZZAUYXSGQWDCSV-MRXNPFEDSA-N 311.381 2.723 10 50 DFCA CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NC1CC1 17949245 RCHHJSKUGYOCND-UVTDQMKNSA-N 314.345 2.733 10 50 DFCA COc1cc(CNCCn2ccnc2)c(O)c(C(C)(C)C)c1 585093570 AWUNPUWTCKSUDW-UHFFFAOYSA-N 303.406 2.685 10 50 DFCA Cc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O 4320386 CFDWVLUCOSBPRG-UHFFFAOYSA-N 307.349 2.607 10 50 DFCA Cc1c(C(=O)N(C)C[C@@H]2CCOC2)n(C)c2c(C)cccc12 426378237 SJOQMZLKBKUFGG-AWEZNQCLSA-N 300.402 2.904 10 50 DFCA COc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1 8714460 HPWDQABOPBCGDQ-UHFFFAOYSA-N 317.433 2.813 10 50 DFCA c1nc(NCc2ccc(N3CCCCC3)cc2)c2[nH]cnc2n1 170596188 AJLKNFWQIABNOI-UHFFFAOYSA-N 308.389 2.955 10 50 DFCA COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)c(OC)c1 15015247 WMVQAYBKBKWZBF-ZROIWOOFSA-N 318.398 2.770 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3ccccc3F)S2)C[C@@H](C)O1 13424017 ISMPTUAXRFRLKB-FGLUKDLVSA-N 320.389 2.905 10 50 DFCA O=C1N=C(N2CCCCC2)S/C1=C\c1ccc2c(c1)OCO2 298730 YXQMKUXWDVMKJF-ZROIWOOFSA-N 316.382 2.872 10 50 DFCA biogenic COc1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1Cl 1775967685 MFFGFQFSZZZTKY-UHFFFAOYSA-N 313.762 2.855 10 50 DFCA CC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccc(N)cc2)C1 36075386 WHZAGPRKWAFGKU-OAHLLOKOSA-N 305.422 2.758 10 50 DFCA in-vitro O=C(NCc1ccc(N2CCOCC2)cc1)c1cccs1 10113305 IOHICCRVKRSWIG-UHFFFAOYSA-N 302.399 2.515 10 50 DFCA Cc1sncc1C(=O)NCc1ccc(N2CCCC2)cc1 1875280554 WKQWFDVPURAXFW-UHFFFAOYSA-N 301.415 2.982 10 50 DFCA Cc1ccc(N2NC(=O)/C(=C/c3c[nH]c4ccccc34)C2=O)cc1 19732129 BOCYGXOYLQSFTA-YBEGLDIGSA-N 317.348 2.938 10 50 DFCA COc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)ccc1O 92208 XVECABHVMDTWDJ-UHFFFAOYSA-N 320.341 2.647 10 50 DFCA biogenic COc1ccc(N(C(C)=O)C2(C)C(=O)c3ccccc3C2=O)cc1 436563 SWGXLYVHMOKEEF-UHFFFAOYSA-N 323.348 2.886 10 50 DFCA COC(=O)c1sc(Br)c(Br)c1O 82399 BRIPHJFDXWRHAV-UHFFFAOYSA-N 315.970 2.765 10 50 DFCA in-vitro CC[C@@H](N[C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1O 156646037 MTGJDBDEUJOCPV-ZYHUDNBSSA-N 316.323 2.596 10 50 DFCA O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 2519749 PEQXAMVWTHOPJH-UHFFFAOYSA-N 300.226 2.569 10 50 DFCA O=C(NCc1nc2ccccc2n1C1CC1)c1cccc(O)c1O 193163482 WAWSILKZPHDDER-UHFFFAOYSA-N 323.352 2.712 10 50 DFCA Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)cc1O 4036422 LWRHTHQUEPYZBR-UHFFFAOYSA-N 322.342 2.718 10 50 DFCA CN(C)Cc1cc(-c2nccn2CCc2cccnc2)ccc1O 71721498 GVPWIWHJMNUVED-UHFFFAOYSA-N 322.412 2.955 10 50 DFCA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(F)cc3)C2=O)c1 5061479 XYJLGBAPVLPREQ-GDNBJRDFSA-N 324.311 2.801 10 50 DFCA C[C@@H]1CN(C2=NC(=O)/C(=C/c3cccs3)S2)C[C@@H](C)O1 976022 CLHXQAXGFFWTEU-VYKDKYJFSA-N 308.428 2.828 10 50 DFCA CCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(O)c2O)C12CCC2 193136786 AKUYRRAPTGDHRU-UONOGXRCSA-N 305.374 2.518 10 50 DFCA O=C1c2ccccc2C(=O)c2c(/N=N\N3CCOCC3)cccc21 100446073 OGKVZFLEDVQPOV-VXPUYCOJSA-N 321.336 2.793 10 50 DFCA COc1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2(C)C)cc1 91915481 YNKIAKDBNDGNNE-UHFFFAOYSA-N 313.401 2.764 10 50 DFCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1 445967 XRWVWCACQNEXHT-SDNWHVSQSA-N 308.362 2.518 10 50 DFCA COc1ccc(N2CC3(C2)CN(C2Cc4ccccc4C2)C3)cc1 2100543324 PLBITLNUSCVYOG-UHFFFAOYSA-N 320.436 2.985 10 50 DFCA Cc1cc2ncn(C[C@@H](O)COc3ccc(N)cc3)c2cc1C 1052978 BYGDSSDWYVOZAD-OAHLLOKOSA-N 311.385 2.675 10 50 DFCA CS(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1O 4291770 BIXBOHUVYDCFDK-GFCCVEGCSA-N 322.411 2.564 10 50 DFCA OC1CCN(c2ccc(CNCc3ccco3)cc2F)CC1 238156042 SBPZNKVNBAIXBY-UHFFFAOYSA-N 304.365 2.670 10 50 DFCA Cc1ccn2c(F)c(C(=O)N[C@H](C)c3ccccc3O)nc2c1 215295523 VIOZNACLWHYJDV-LLVKDONJSA-N 313.332 2.978 10 50 DFCA COC(=O)CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 4860553 HXBIKCPPEXLDCW-LRELXJSQSA-N 319.407 2.617 10 50 DFCA c1cc2c(cc1N1CCC(N[C@@H]3C[C@H]4OCC[C@@H]34)CC1)CCC2 1074573941 DJBNNZMBFFBRTF-XUVXKRRUSA-N 312.457 2.911 10 50 DFCA CN(C)[C@@H]1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)C1 1506418589 SNRNGRJITSYWJJ-HXUWFJFHSA-N 313.489 2.780 10 50 DFCA CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1 1533688 CHNUOJQWGUIOLD-NFZZJPOKSA-N 319.407 2.919 10 50 DFCA world CN(Cc1cc[nH]n1)C1CCN(c2ccc3c(c2)CCC3)CC1 952983641 WKJNZLPNMWWIBR-UHFFFAOYSA-N 310.445 2.999 10 50 DFCA COc1ccccc1N1C(=O)N=C(O)/C(=C/c2ccc[nH]2)C1=O 17016180 WEZULXSETBJZQZ-LUAWRHEFSA-N 311.297 2.530 10 50 DFCA COc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 293993 YRZASWCXNFLFGT-UHFFFAOYSA-N 317.345 2.519 10 50 DFCA COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2C)c(O)c1 225447421 IRTIFEMBRZBSLN-UHFFFAOYSA-N 316.313 2.547 10 50 DFCA O=[N+]([O-])c1ccc(-c2ccc(C(=S)N3CCOCC3)o2)cc1 364594 GHYZZHFACSNADC-UHFFFAOYSA-N 318.354 2.863 10 50 DFCA CCn1cc(CN2CCN(c3ccc(OC)cc3)C[C@@H]2C)cn1 72154439 FIDWCEDAIGWMGN-HNNXBMFYSA-N 314.433 2.622 10 50 DFCA CN(Cc1cscn1)Cc1cc(-c2cncnc2)ccc1O 823702956 UGOSBSFMFYRTTM-UHFFFAOYSA-N 312.398 2.938 10 50 DFCA CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O 4819492 WTVXLRODWHHCIN-YLDLMLGBSA-N 309.368 2.512 10 50 DFCA CCc1cccc(CN2C[C@H](CC(=O)O)OC3(CCC3)C2)c1O 2325787367 WXFCDRKNKZWMBK-HNNXBMFYSA-N 319.401 2.553 10 50 DFCA CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O 13507152 CHNUOJQWGUIOLD-SMTGYRLFSA-N 319.407 2.919 10 50 DFCA in-vitro Cc1noc(/C=C/c2ccc(N3CCOCC3)cc2)c1[N+](=O)[O-] 6719269 GJTPJMLSUFWCCS-QPJJXVBHSA-N 315.329 2.898 10 50 DFCA COc1cc(N2CC(c3ccccn3)C2)c([N+](=O)[O-])cc1OC 863948854 QYTCVHFOFUDYSV-UHFFFAOYSA-N 315.329 2.611 10 50 DFCA O=C(Cc1ccc(Cl)s1)NCCc1ccc(O)c(O)c1 239672533 BTRFMYIIUNUUQB-UHFFFAOYSA-N 311.790 2.714 10 50 DFCA O=c1oc2c(O)cc(O)cc2c2oc3cc(O)c(O)cc3c12 14726551 OBEHELRBTWMPHI-UHFFFAOYSA-N 300.222 2.515 10 50 DFCA biogenic,in-vitro O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 2173334 YRKNWVLBLGRGRK-UHFFFAOYSA-N 300.226 2.569 10 50 DFCA Cc1ccc(NC(=O)NCc2c(O)cccc2F)c(N(C)C)n1 930504974 OGHIFWLWIVDCRX-UHFFFAOYSA-N 318.352 2.622 10 50 DFCA Cc1ccc(O)c(CN2CCC[C@H](C(=O)N3CCCC3)C2)c1 65469004 LPEYRWKBXLDRHR-HNNXBMFYSA-N 302.418 2.535 10 50 DFCA COc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1 355308 IHNIUYOPTXOQAO-UHFFFAOYSA-N 302.418 2.924 10 50 DFCA C[C@H]1CN(C2=NC(=O)/C(=C/c3ccccc3F)S2)C[C@H](C)O1 4349464 ISMPTUAXRFRLKB-ZCJISOJFSA-N 320.389 2.905 10 50 DFCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(C)o3)C2=O)c1 440950 QWSASLYKENLSJX-NTEUORMPSA-N 310.309 2.563 10 50 DFCA COc1ccc(N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1 5392543 NGKOIFIMUZGKBM-UHFFFAOYSA-N 314.385 2.867 10 50 DFCA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)o1 13348491 MARFFVRVDYOEHU-YFHOEESVSA-N 311.384 2.654 10 50 DFCA CN(C)c1ncc2c(n1)CCC[C@H]2NCc1ccc2c(c1)CCO2 12477100 GPAMMYQJKYMENN-MRXNPFEDSA-N 324.428 2.645 10 50 DFCA CCc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 967095 WTKFPFYSVPORPN-YRNVUSSQSA-N 307.396 2.535 10 50 DFCA CN1CCN(C2=NC(=O)/C(=C/c3ccccc3Cl)S2)CC1 19771136 NFKXRTDWRYUFFE-RAXLEYEMSA-N 321.833 2.558 10 50 DFCA CC[C@H](N[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1O 156646167 MTGJDBDEUJOCPV-JQWIXIFHSA-N 316.323 2.596 10 50 DFCA COc1cccc(CN2CCN(Cc3ccccc3)CC2)c1O 19359561 LGKLDNVNVVARAL-UHFFFAOYSA-N 312.413 2.719 10 50 DFCA O=C1CCCN1CCC1CCN(Cc2cc(F)ccc2O)CC1 67850092 UEFJYKFOEJLDAW-UHFFFAOYSA-N 320.408 2.756 10 50 DFCA COc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1 6700505 OYXBGLSOJCENNZ-UHFFFAOYSA-N 322.412 2.665 10 50 DFCA COC(=O)c1c2c(n3ccc(C)cc13)C(=O)c1ccccc1C2=O 498820 OQYUCRGSAVFMNM-UHFFFAOYSA-N 319.316 2.810 10 50 DFCA biogenic CCc1nnc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)s1 104683998 YVMSXVMHRGXCAE-FMIVXFBMSA-N 313.386 2.819 10 50 DFCA C[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(N2CCCC2)cc1 72117498 UPHSKEGBNUACFW-NVXWUHKLSA-N 315.461 2.806 10 50 DFCA COCc1ccc([C@@H]2CCCN2C(=O)c2cccc(O)c2O)o1 193166252 YZTWRJRSUISICM-ZDUSSCGKSA-N 317.341 2.815 10 50 DFCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2C)cc1 457586 MXQLAGJOFFRICK-UHFFFAOYSA-N 307.371 2.818 10 50 DFCA Cc1c(C(=O)N(C)CCn2ccnc2)n(C)c2c(C)cccc12 584901227 WGIMFLLNELCSGL-UHFFFAOYSA-N 310.401 2.764 10 50 DFCA Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c1 1188198 NLEBJOMCBKDRPI-IZZDOVSWSA-N 307.396 2.589 10 50 DFCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccs1 2049286255 NERZNRJXHRGXOR-UHFFFAOYSA-N 316.313 2.554 10 50 DFCA COc1cccc(CN2CC[C@@](O)(c3ccccc3C)C2)c1O 65470498 PEJVOEMVFLEMQY-IBGZPJMESA-N 313.397 2.803 10 50 DFCA O=C(O)c1ccc(O/N=N/Oc2ccc(C(=O)O)cc2)cc1 263618653 UVSFEXGFAVEUCF-FOCLMDBBSA-N 302.242 2.823 10 50 DFCA COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3)C[C@@H]21 13130699 XFTVUURSJLMHDQ-AWEZNQCLSA-N 324.336 2.714 10 50 DFCA COc1cc(C(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)ccc1C 183445785 QJEPSSMXZLYJMU-LBPRGKRZSA-N 315.369 2.776 10 50 DFCA COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccoc3)C2=O)cc1 9058987 SLHMXDCMCTYIQP-MDWZMJQESA-N 312.281 2.795 10 50 DFCA CCOc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1C 915186451 YBLPIKFQPVWVQG-UHFFFAOYSA-N 307.371 2.900 10 50 DFCA CCN(CC)C(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O 3896805 PXFFTTGQZGHZPX-UHFFFAOYSA-N 322.364 2.526 10 50 DFCA C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 6481654 ZAWXOCUFQSQDJS-VIFPVBQESA-N 306.317 2.933 10 50 DFCA biogenic,in-vitro CC(=O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 101359810 MIIGMRKEEMKMIR-UHFFFAOYSA-N 308.337 2.577 10 50 DFCA c1ncc(CCNC2CCN(c3ccc4c(c3)CCC4)CC2)[nH]1 952959798 NAYVWRLNTQVJOQ-UHFFFAOYSA-N 310.445 2.700 10 50 DFCA O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(F)cc1 2125675 CONHXGHOYBUSKU-ZROIWOOFSA-N 316.719 2.941 10 50 DFCA COc1ccc([C@@H]2CC(c3cc(F)ccc3O)=NN2)cc1OC 462543 LXTFJRBNROILDD-ZDUSSCGKSA-N 316.332 2.987 10 50 DFCA biogenic