smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 8672957 SFMGTPXPPVGNHN-PDGQHHTCSA-N 428.286 2.747 10 50 IFCA O=C1NC(=O)C(=Cc2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1 1162849 NWMLDXSCVHVCFG-UHFFFAOYSA-N 448.216 2.620 10 50 IFCA COC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2Cc2ccccc2)sc2c1CC[C@H](C)C2 9971463 ZXPWGQPXMQOBBW-BBRMVZONSA-N 427.526 2.904 10 50 IFCA Cc1cc2nc3s/c(=C\c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(=O)n3c2cc1C 8443381 UKIPFYPKRYEHNS-NDENLUEZSA-N 436.493 2.819 10 50 IFCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CC(=O)N2CCCC2)c2ccccc12 1151672 SRFUYNNMPPRRPP-UNOMPAQXSA-N 446.463 2.519 10 50 IFCA COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc(OC)c1OC 19800176 XKCGZYBUBUZIGO-XNTDXEJSSA-N 431.495 2.654 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nc[nH]n4)c4ccccc34)[C@@H]21 1775965369 UREKZGWLEBCFLM-OAQYLSRUSA-N 427.468 2.545 10 50 IFCA COCCN1C(=O)/C(=C\c2c(N3CCC[C@@H](C)C3)nc3ccccn3c2=O)SC1=S 34913740 UFOYOMRYYQWHCZ-RGHBXIHOSA-N 444.582 2.778 10 50 IFCA O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 4534390 LSHVYAFMTMFKBA-PZJWPPBQSA-N 442.376 2.528 10 50 IFCA endogenous,in-man CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1 22023335 HIWNEIAOLYRDFF-FQEVSTJZSA-N 437.496 2.658 10 50 IFCA C[C@@H]1CN(c2ccc(CNC(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2F)C[C@@H](C)O1 920938019 BOJRIADIRCUPGN-CHWSQXEVSA-N 426.448 2.645 10 50 IFCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Br)ccc3O)C2=O)cc1 6492057 DNCRXQDALGNCGR-GDNBJRDFSA-N 431.242 2.793 10 50 IFCA CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 16805476 NKLSNGIPCJHQKA-VQCBNXJZSA-N 444.582 2.839 10 50 IFCA CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 16713848 WTQGREHVJMSSIK-DKXRRRNBSA-N 430.555 2.531 10 50 IFCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 1172865 APLCMUPKPPLGMV-RVDMUPIBSA-N 446.257 2.545 10 50 IFCA O=C(Nc1ccc(O)cc1C(=O)O)c1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1 2376524 KPKMOMPPIPDSRZ-UHFFFAOYSA-N 436.376 2.999 10 50 IFCA O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O 1186676 SLRJHCVZMSQUIF-RIYZIHGNSA-N 445.225 2.579 10 50 IFCA COc1ccc(Br)cc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O 2822874 DXACLQZVJVMDRH-DELQEKLWSA-N 448.385 2.846 10 50 IFCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)CC1 16212230 RDSMQPXYOWPOOA-PTNGSMBKSA-N 435.933 2.555 10 50 IFCA COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)OCO2 14010850 FLSUJOLZNPQSKR-ACAGNQJTSA-N 445.225 2.853 10 50 IFCA COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 1180197 NMYZVTPYHKBPJB-LICLKQGHSA-N 438.436 2.530 10 50 IFCA CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1 980481 GMDCKKGIAMTZGF-UHFFFAOYSA-N 425.510 2.870 10 50 IFCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1C 2920072 YQHUQEWQYJOPAR-UHFFFAOYSA-N 430.844 2.864 10 50 IFCA COc1ccc(O)c(CNC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1 800592842 NDMAALWNYYOILE-UHFFFAOYSA-N 439.516 2.903 10 50 IFCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(I)o1 1211255 SLOYLVAXSZAHKZ-VQHVLOKHSA-N 426.141 2.690 10 50 IFCA COc1ccc2c3c(n(NC(=O)Cc4ccccn4)c(=O)c2c1OC)-c1ccccc1C3=O 824764524 BWIRRDXLEPJOOR-UHFFFAOYSA-N 441.443 2.938 10 50 IFCA biogenic CCOc1ccc(N2C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)O)cc3)C(=O)NC2=S)cc1 2049422720 UODAHGZUSLOUFG-ZDUSSCGKSA-N 440.477 2.769 10 50 IFCA COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414308 SNOZUFXLKFYLIK-SFHVURJKSA-N 439.464 2.917 10 50 IFCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1O 1178692 AGOHGACWFDBJQN-POHAHGRESA-N 435.205 2.969 10 50 IFCA COC(=O)c1c(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2 15931858 FFDKCQKMEFNRJS-LCYFTJDESA-N 429.454 2.581 10 50 IFCA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CN1C(=O)CSC1=S 12835176 CVJOVZHHGRFGRV-UHFFFAOYSA-N 440.034 2.913 10 50 IFCA COc1cc(/C=C2\C(=O)N=C(S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O 1839832 YARQUUXGMIRYBW-RIYZIHGNSA-N 430.413 2.540 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@H]3[C@H](C(C)=O)N21 245255937 MPGMMJMMBUVGGF-ZDFPQIBNSA-N 447.447 2.891 10 50 IFCA COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(OC)c1OC 974814 OEMAASGPALDBMW-RIYZIHGNSA-N 433.258 2.936 10 50 IFCA Cc1cc(N2CCNC(=O)C2)ccc1CNCc1cn2ccc(Br)cc2n1 2325735301 ZKFHJHFLKXXOGU-UHFFFAOYSA-N 428.334 2.631 10 50 IFCA COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC 13482261 HSCAHGZMFCAKOO-CXUHLZMHSA-N 445.522 2.947 10 50 IFCA CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21 2688368 GCHDUTBVIFYTPO-NXVVXOECSA-N 425.491 2.675 10 50 IFCA COc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)NC1=S 9335075 ABHSGJDPOYIWAH-QBFSEMIESA-N 428.466 2.552 10 50 IFCA O=C(C[C@H](c1ccccc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1 206058675 ISYCIQJAOXASTQ-GOSISDBHSA-N 445.475 2.692 10 50 IFCA Cc1ccc(N(C[C@H](O)[C@H](O)[C@@H](O)CO)/N=N/c2ccc(Br)cc2)cc1C 13477305 SFBGWEUXXNRFNC-CQSSKZMZSA-N 438.322 2.646 10 50 IFCA COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1 8666192 FNKWINMDYOJBHR-UHFFFAOYSA-N 431.514 2.993 10 50 IFCA O=C(O)C[C@@H](NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1 11565556 NATZWYGORKYLML-GOSISDBHSA-N 435.457 2.956 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@@H]3[C@H](C(C)=O)N21 245255936 MPGMMJMMBUVGGF-GBAJDQEWSA-N 447.447 2.891 10 50 IFCA CC1CCN(c2ccc([C@H](C)NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 67612997 AVJCBVPBVGFMKV-SFHVURJKSA-N 436.622 2.619 10 50 IFCA CN1C(=O)C(=Cc2cccn2-c2ccc(I)cc2)C(=O)N(C)C1=O 1174839 LLPWJQSQBHHZSV-UHFFFAOYSA-N 435.221 2.516 10 50 IFCA COCCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 33344455 DODMQDJIUWVVGE-JQIJEIRASA-N 444.582 2.923 10 50 IFCA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3O)C2)cc1 12022182 SHZSOMVTSYBMCU-RTWAWAEBSA-N 428.554 2.995 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)N=C2O)cc1 15723295 IJALCABBFBHNFQ-DYGKOUCMSA-N 432.436 2.838 10 50 IFCA COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccnc3)C2=O)cc(OC)c1OC 19912148 BLNNHDRFKAGFOA-OQLLNIDSSA-N 431.495 2.654 10 50 IFCA CN(C)CCN(C[C@H]1CCCO1)C(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 952963394 JYVIVMSAAUHVNT-HXUWFJFHSA-N 434.536 2.963 10 50 IFCA CCN(CC)c1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c(O)c1 247969593 RURLWTDKIHDVIJ-FDGPYGQJSA-N 437.496 2.532 10 50 IFCA COCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 34704674 OUYHVIFXYKOPNB-FYWRMAATSA-N 430.555 2.532 10 50 IFCA Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 1246394 ZGLBSRLJMNAECV-YBEGLDIGSA-N 444.582 2.697 10 50 IFCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NCCO)nc12 2520567 KDGFULAVINDTTO-VBKFSLOCSA-N 444.582 2.941 10 50 IFCA O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O 2313633 PCJZHNIDXRTZDC-RIYZIHGNSA-N 434.326 2.835 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1 100641697 IJALCABBFBHNFQ-UIMCMNAESA-N 432.436 2.633 10 50 IFCA COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414387 UVVNZJZBAAORPA-SFHVURJKSA-N 439.464 2.917 10 50 IFCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1 1176357 GLHRGDMNQYLPDA-MDWZMJQESA-N 445.225 2.608 10 50 IFCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 1169931 ZATZMBSIBMWDMF-GXDHUFHOSA-N 446.257 2.545 10 50 IFCA CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1O 19925498 SMUVPAUUXIKYEE-NVNXTCNLSA-N 435.889 2.898 10 50 IFCA COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C(C)C 253395865 AQBGNSLKYAJOOA-FQEVSTJZSA-N 444.528 2.979 10 50 IFCA biogenic Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c2ccc(Br)cc2)cc1C 8934244 SFBGWEUXXNRFNC-ZZGUXWCQSA-N 438.322 2.646 10 50 IFCA O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1nc2ccccc2s1 20113147 XQILPBQVNBWTRU-UHFFFAOYSA-N 437.521 2.885 10 50 IFCA biogenic O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 11667019 NBIPXBLYRCTXMY-UHFFFAOYSA-N 442.456 2.560 10 50 IFCA COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)c1 4767772 VMOJMFYHVRTLGK-UHFFFAOYSA-N 443.525 2.787 10 50 IFCA Cc1cc(C)cc(N2C(=O)/C(=C/Nc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)c1 8683607 WWGDTBSUCNQLMS-XSFVSMFZSA-N 436.537 2.884 10 50 IFCA CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 12614434 JEZMYYRPVZLFMZ-LFVFQHRSSA-N 444.582 2.838 10 50 IFCA O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S 32620507 KPFAYZOKNVQHFR-RAUKFQEQSA-N 442.858 2.847 10 50 IFCA COCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772500409 BURMRKHPJPUHHI-XMMPIXPASA-N 432.524 2.941 10 50 IFCA CCOc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 1875265444 WDVIMIYJPINKMY-FCHUYYIVSA-N 444.553 2.891 10 50 IFCA COc1cc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc(OC)c1OC 2049325010 CQBUQHMHTMZENU-UHFFFAOYSA-N 435.436 2.871 10 50 IFCA O=C(C[C@@H](c1ccccc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1 206058698 ISYCIQJAOXASTQ-SFHVURJKSA-N 445.475 2.692 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)CC2)cc1 2890402 ZXUOMOXAVRUDKH-GOSISDBHSA-N 431.558 2.507 10 50 IFCA COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(OC)cc3)C2=O)c2ccccc21 15768762 KIMJYSXULFQDAT-WOJGMQOQSA-N 433.420 2.694 10 50 IFCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(C)C 1135462 FANBDOYKEPVLJM-UHFFFAOYSA-N 427.320 2.797 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)ccc1O[C@@H](C)C(=O)O 2817319 LASXPKWCGXMZJI-KNGSKEOJSA-N 438.436 2.830 10 50 IFCA Cc1nn(C)c(C)c1CN1CCN(C2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)CC1 20606664 HSNSAVIRGOSDBW-UNOMPAQXSA-N 440.529 2.733 10 50 IFCA CC(C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1165958 HLJKMKHSKPZQDM-NWFCWYBLSA-N 430.555 2.895 10 50 IFCA COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)c3CO2)cc1 263617824 PWMIGOKIEKEHKE-QFIPXVFZSA-N 449.511 2.529 10 50 IFCA Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O)CC2)cc1 19808949 PYWGZLXKQWKHQP-UHFFFAOYSA-N 425.348 2.970 10 50 IFCA CCCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 9360799 CIJKDQHPTCBKFP-SUQMRRJOSA-N 436.580 2.592 10 50 IFCA COc1ccc(N2CCN(C(=O)C[C@H]3Cn4ncc(-c5ccccc5)c4NC3=O)CC2)cc1 16649979 YLKZBGUQHBXRBQ-IBGZPJMESA-N 445.523 2.866 10 50 IFCA O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccc2ccccc2n1 20113107 BCYXPMPZZMADFG-UHFFFAOYSA-N 431.492 2.824 10 50 IFCA biogenic CCOc1cccc(CN2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1O 11882530 HXKLQLDBAZSGMM-XMMPIXPASA-N 441.503 2.963 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=S)cc1 6266667 XNLKYVYQFOBYAZ-YBEGLDIGSA-N 442.493 2.942 10 50 IFCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCn1ccnc1 888103960 OFYNXVZCOJBHFU-UHFFFAOYSA-N 438.491 2.587 10 50 IFCA O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 1180346 TWDQICCURIEFDH-NTEUORMPSA-N 445.225 2.579 10 50 IFCA Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c1 661356 RWTVHXHVCCNYHZ-UHFFFAOYSA-N 429.885 2.580 10 50 IFCA CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 12377904 VPAJNTGMULFVBV-NWFCWYBLSA-N 430.555 2.895 10 50 IFCA CC[C@@H](C)N1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 33436631 LKBNJQKYPJYOFZ-RGHBXIHOSA-N 444.582 2.839 10 50 IFCA COc1ccc(N2CCN([C@H]3CCCN(S(=O)(=O)c4cccc(C)c4)C3)CC2)cc1 55071469 ISQILJPXBFFGQV-NRFANRHFSA-N 429.586 2.979 10 50 IFCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1OC 8819515 VCERVBMBTHUPBU-LGMDPLHJSA-N 438.571 2.790 10 50 IFCA COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1C 980480 WBJJDPNYEDAFAP-UHFFFAOYSA-N 425.510 2.788 10 50 IFCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1cc(C)ccc1C 2977744 YASPSHSLMMAKSL-UHFFFAOYSA-N 426.494 2.684 10 50 IFCA COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3OC)C(=O)NC2=S)cc1 15659369 HATGPFUWDLBJDC-DHDCSXOGSA-N 428.466 2.552 10 50 IFCA COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)cc1 17044568 GNEJKADRGVXSCS-LCYFTJDESA-N 448.551 2.863 10 50 IFCA COc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c([N+](=O)[O-])c1 2813051 NBIUBBVSDCVCLE-UHFFFAOYSA-N 428.470 2.610 10 50 IFCA CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 12377903 VPAJNTGMULFVBV-OJNRTJSBSA-N 430.555 2.895 10 50 IFCA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1 2947021 HOQOTDINFBARRX-UHFFFAOYSA-N 432.885 2.721 10 50 IFCA COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3O)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1O 13382244 ZTPKNMMKKOGLOR-WOUAJJJCSA-N 447.444 2.817 10 50 IFCA CCC[C@]1(CO)CCN(C(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)C[C@H]1O 1704352748 FINVYUJPBPRRNP-PXDATVDWSA-N 435.520 2.766 10 50 IFCA COCCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)SC1=S 8915499 LDYLSFIKTRXSCT-SSZFMOIBSA-N 444.582 2.841 10 50 IFCA COC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1O 15007718 DKLXQXBUCBKQTC-ROUUACIJSA-N 436.430 2.886 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\NC[C@@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)cc1 19832583 XBYAKZDIXXTLPX-QFLPVDDHSA-N 429.517 2.719 10 50 IFCA CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)OC)c4ccccc34)C2=O)c1 2227972 RZWNSWDFAWVZAL-YBFXNURJSA-N 447.447 2.879 10 50 IFCA CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 16713850 WTQGREHVJMSSIK-FRRXJZEGSA-N 430.555 2.531 10 50 IFCA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C 15011235 GLNQKOZTSOFIMU-YVLHZVERSA-N 428.470 2.575 10 50 IFCA CCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 9580807 JEZMYYRPVZLFMZ-PKDFBKMWSA-N 444.582 2.838 10 50 IFCA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCN1CCOCC1 19902449 HHDHNYDUHWIXPZ-JQIJEIRASA-N 439.628 2.568 10 50 IFCA COc1ccc(N2CC3(CN(C(=O)[C@H]4CC(=O)N(c5ccc(F)cc5F)C4)C3)C2)cc1 2100548399 ZWDGGSQXWGANBO-HNNXBMFYSA-N 427.451 2.675 10 50 IFCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(C)=O)c(OCC)c3)C2=O)cc1 1192436 DETQEFBJJCHDEG-PDGQHHTCSA-N 438.436 2.649 10 50 IFCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)Cn4cc5ccccc5n4)C3)CC2)cc1 55131887 LULXWMMIYCFROU-JOCHJYFZSA-N 433.556 2.858 10 50 IFCA COCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 217676941 NVLYWPLEGQGSFR-DEOSSOPVSA-N 432.524 2.941 10 50 IFCA biogenic COCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775970736 BURMRKHPJPUHHI-DEOSSOPVSA-N 432.524 2.941 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1 2884768 REHPTTWBHAZSEZ-IBGZPJMESA-N 445.585 2.815 10 50 IFCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC 1143838 VGIYPHKDYJZZCF-LGMDPLHJSA-N 436.555 2.544 10 50 IFCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 4182129 KWPQHPHTAMCLNB-UHFFFAOYSA-N 427.369 2.651 10 50 IFCA Cc1cc(C)n2nc(C(=O)NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc2n1 916457933 RXGQSRLCVRIETN-UHFFFAOYSA-N 434.422 2.527 10 50 IFCA CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2cccc(Br)c2)C1=O 15658571 NTELANFYHTWKJL-DHDCSXOGSA-N 431.246 2.885 10 50 IFCA Cc1cc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)ccc1I 2922778 AFRIZLHIVSFNCS-UHFFFAOYSA-N 449.248 2.757 10 50 IFCA COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 2994574 ILLIRCZEOLUGHM-LDADJPATSA-N 441.871 2.852 10 50 IFCA COc1ccc(N2CCN(C(=O)C[C@@H]3Cn4ncc(-c5ccccc5)c4NC3=O)CC2)cc1 16649978 YLKZBGUQHBXRBQ-LJQANCHMSA-N 445.523 2.866 10 50 IFCA COc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br 2922780 VFCDWMVUEGWUGB-UHFFFAOYSA-N 432.068 2.654 10 50 IFCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(I)o3)C2=O)cc1 6645244 PPVDEJOQHDPPCW-WQLSENKSSA-N 438.177 2.559 10 50 IFCA COCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 2668458 CTKFKHIQMDZRHN-DTQAZKPQSA-N 444.582 2.841 10 50 IFCA CC(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccco4)c23)CC1 252484243 FSRFLEJSXLGHOY-UHFFFAOYSA-N 432.498 2.818 10 50 IFCA biogenic COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=S)cc1 15659371 VJYABPMSYHEKKJ-DHDCSXOGSA-N 428.466 2.552 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)O 12363200 VYFPHMFAAXSXCZ-GJSJWPQCSA-N 444.440 2.518 10 50 IFCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)ccc1OCC(=O)O 16246764 GYTRFNFIIOTKBP-VGOFMYFVSA-N 441.352 2.574 10 50 IFCA CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 3004131 XNFHVYURNLMVGC-ATVHPVEESA-N 425.466 2.616 10 50 IFCA Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1 1749827 XRDAJMXNFRPPNK-GDNBJRDFSA-N 434.520 2.788 10 50 IFCA CN(C)CCN(C[C@@H]1CCCO1)C(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 952963372 JYVIVMSAAUHVNT-FQEVSTJZSA-N 434.536 2.963 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCCO)c4ccccc34)[C@@H]21 1775971236 GZZULPTWOMFNAW-XMMPIXPASA-N 432.524 2.677 10 50 IFCA CCC[C@]1(CO)CN(C(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)CC[C@H]1O 1529174864 XTBCCSJBLYOXKU-PXDATVDWSA-N 435.520 2.766 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1O 15837503 VUUAOXHDVBXANI-WUXMJOGZSA-N 433.214 2.535 10 50 IFCA COC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CC[C@@H](C)C2 8763563 ZXPWGQPXMQOBBW-CZUORRHYSA-N 427.526 2.904 10 50 IFCA COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1O 12158898 OLKUXYKSXKSESJ-APWZRJJASA-N 426.542 2.766 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1 1058730 OYPCXFCLCWOBEJ-IBGZPJMESA-N 445.585 2.815 10 50 IFCA COc1ccc(N2CCN([C@H]3CCCN(Cc4ccccc4OCCO)C3)CC2)cc1 22851170 BRJYXYHOMWOSGY-QHCPKHFHSA-N 425.573 2.853 10 50 IFCA Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CCOCC2)cc1 13675845 JPRKEVWINKTIMC-UHFFFAOYSA-N 443.569 2.546 10 50 IFCA CCc1cccc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cn(CC(=O)N3CCCCC3)c12 220968229 OPBSAKYDDKNJBZ-UHFFFAOYSA-N 436.512 2.650 10 50 IFCA CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 1299413 BLPPVARUMYHGMU-OJNRTJSBSA-N 430.555 2.815 10 50 IFCA Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)C(=O)NC1=S 2979231 ZFUMYKYFLGDBGR-MDWZMJQESA-N 430.869 2.943 10 50 IFCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1 661798 ZATORVZHJQMVCG-RVDMUPIBSA-N 429.498 2.974 10 50 IFCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 2908259 PBVOSDQLPIWHGR-OQLLNIDSSA-N 428.372 2.893 10 50 IFCA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1 627371 AEDJTNAZBMBZFL-GTVARFKMSA-N 439.562 2.536 10 50 IFCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 1185889 BOHFDJDBWCHSHM-UHFFFAOYSA-N 441.465 2.781 10 50 IFCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)cc1 1214549 OOHVQDJVRZCPQJ-MDWZMJQESA-N 448.216 2.972 10 50 IFCA O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\NC1CCN(Cc2ccccc2)CC1 19608052 LJKPZQOANANELL-ZHZULCJRSA-N 438.528 2.712 10 50 IFCA CN(C)c1ccc(/C=C/CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1 299786262 NDOZJPDXNJDRKV-SNAWJCMRSA-N 448.546 2.985 10 50 IFCA COc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)c(O)c1 14878596 UGTPBBYRFSPTCR-UHFFFAOYSA-N 449.555 2.640 10 50 IFCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1cnc[nH]1 888103914 KPFAEQJSXIMYJW-UHFFFAOYSA-N 438.491 2.656 10 50 IFCA COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(F)cc2)C1=O 2995649 PGNSHBFWHWPBRK-LDADJPATSA-N 441.484 2.502 10 50 IFCA COc1ccc(N2CCN(C(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)CC2)cc1 916717 YQNQHBPSQMYVKT-UHFFFAOYSA-N 445.585 2.933 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C(=O)NC2=S)cc1 1153969 CPEKTBJZZLVARC-HMMYKYKNSA-N 437.521 2.753 10 50 IFCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1 4456495 YDEQUKFXBKEIQF-MLPAPPSSSA-N 445.225 2.853 10 50 IFCA O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 1797776 OYPKGXDMUWXBRC-FUEWVNAISA-N 448.434 2.984 10 50 IFCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CSc4ccncc4)C3)CC2)cc1 55199175 RJQSYPSPYHGWFN-FQEVSTJZSA-N 426.586 2.996 10 50 IFCA CN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S 16730709 KDNPUBRGYBIXLD-HNENSFHCSA-N 437.546 2.593 10 50 IFCA COc1ccc(N2CC3(CN(C(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5F)C4)C3)C2)cc1 2100548400 ZWDGGSQXWGANBO-OAHLLOKOSA-N 427.451 2.675 10 50 IFCA CCN1C(=O)/C(=c2/s/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S 100288686 RQTRHDRYQIJUKL-GDBZGQKOSA-N 443.619 2.580 10 50 IFCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1 1178179 QBFBCLMKJPXPQZ-UHFFFAOYSA-N 444.827 2.716 10 50 IFCA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 8858214 AEDJTNAZBMBZFL-XYSGSMRZSA-N 439.562 2.536 10 50 IFCA COCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 1802934 DODMQDJIUWVVGE-PEZBUJJGSA-N 444.582 2.923 10 50 IFCA CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Br)cc1Cl 2082927034 FWAIHMOSLLUMFA-NSHDSACASA-N 432.727 2.804 10 50 IFCA COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccccc4Cl)ccc3=O)CC2)cc1 49550893 KKYMUCGOEYMABJ-UHFFFAOYSA-N 438.915 2.921 10 50 IFCA CCN1C(=O)NC(=O)/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 1078660 PPKQXWRUYZOHDH-WOJGMQOQSA-N 447.447 2.931 10 50 IFCA O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 1797778 OYPKGXDMUWXBRC-CWZJEYLYSA-N 448.434 2.984 10 50 IFCA COc1ccc(CN2C(=O)N=C(O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1 15659280 ZYBIARDRVGINNV-VGOFMYFVSA-N 427.369 2.820 10 50 IFCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 1193477 YSRUEJQNAHOPDE-UHFFFAOYSA-N 425.397 2.616 10 50 IFCA COc1ccc(CN2C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C(=O)N=C2O)cc1 1246570 SLWZMPLZQLMMAS-GZTJUZNOSA-N 426.425 2.587 10 50 IFCA CCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 1299411 BLPPVARUMYHGMU-NWFCWYBLSA-N 430.555 2.815 10 50 IFCA COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1cc(F)c(F)cc1Cl 1032032 HTKRAUNYCJTFII-UHFFFAOYSA-N 436.754 2.595 10 50 IFCA COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(N(C)C)cc2)CN1Cc1cccc(Cl)c1 19743794 FKARLVVIKKCXRI-GGAORHGYSA-N 445.007 2.901 10 50 IFCA COC(=O)c1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1 55225737 UDJTUGPQVMKTPS-QFIPXVFZSA-N 437.540 2.909 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H](C(C)=O)N21 245311377 OHJZXWILKAGHBT-LDVJMBRRSA-N 446.459 2.599 10 50 IFCA COC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CC[C@H](C)C2 2700197 ZXPWGQPXMQOBBW-XJKSGUPXSA-N 427.526 2.904 10 50 IFCA O=C(O)C[C@H](NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1 11565557 NATZWYGORKYLML-SFHVURJKSA-N 435.457 2.956 10 50 IFCA COc1cc(N2C(=O)NC(=O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)cc(OC)c1OC 1181218 PAUALGIBZWZXFC-RQZCQDPDSA-N 448.435 2.565 10 50 IFCA COCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 2321378 NOKDGDWKIHSZHB-PTNGSMBKSA-N 442.522 2.747 10 50 IFCA COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1I 16226933 SITBCQGGKWLIDT-UHFFFAOYSA-N 433.223 2.829 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H](C(C)=O)N21 245311376 OHJZXWILKAGHBT-KAOXLYBCSA-N 446.459 2.599 10 50 IFCA Oc1c(Br)cc(Br)cc1C(N1CCOCC1)N1CCOCC1 19324147 WPSUHYFMDUOCKJ-UHFFFAOYSA-N 436.144 2.580 10 50 IFCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)C2=O)cc1 15722735 NCCJNUIEXMGFFS-ZSOIEALJSA-N 447.241 2.838 10 50 IFCA COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413579 VDPIVRZKZPWAIS-SFHVURJKSA-N 439.464 2.917 10 50 IFCA biogenic COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1O 1067061 SYFJVFSUVUIZPZ-MLPAPPSSSA-N 449.232 2.964 10 50 IFCA Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2ccc(Br)cc2)cc1C 33908592 SFBGWEUXXNRFNC-NWWWNJFWSA-N 438.322 2.646 10 50 IFCA COc1cccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)c1O 11788337 ADTSMZIKICHRCS-KRWDZBQOSA-N 435.528 2.850 10 50 IFCA COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1O 15799576 XHCRMKZKYMCTAH-LCYFTJDESA-N 433.283 2.995 10 50 IFCA COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)c3CO2)cc1 263617823 PWMIGOKIEKEHKE-JOCHJYFZSA-N 449.511 2.529 10 50 IFCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 2472666 DFAXJBJKLHZUEF-BARSGRSVSA-N 447.560 2.864 10 50 IFCA CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)c1 2726859 BFSZESKKTBAMMK-OVCLIPMQSA-N 444.827 2.869 10 50 IFCA COc1ccc(N2C(=O)/C(=C\c3c(OC)cc(OC)cc3OC)C(=O)N=C2S)cc1 9236125 NALIMJDQKPSAIJ-WJDWOHSUSA-N 428.466 2.964 10 50 IFCA Cc1ccc(CN2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@H]2CCO)o1 104643615 HLLNPMTZGNNLHR-OAQYLSRUSA-N 427.545 2.854 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\NC[C@@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)cc1 6601789 XBYAKZDIXXTLPX-YZYJSFGGSA-N 429.517 2.719 10 50 IFCA COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1 9186716 UVCISKXUEGCZPI-ZCXUNETKSA-N 439.518 2.882 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCOCC4)c4ccccc34)[C@@H]21 1772501605 YDZICYIFPWWNLX-XMMPIXPASA-N 430.508 2.647 10 50 IFCA O=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13894844 GIXDESOSSQSRAJ-UHFFFAOYSA-N 437.540 2.677 10 50 IFCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1 1196295 MLKJDQHQZNYSJX-UHFFFAOYSA-N 431.242 2.786 10 50 IFCA NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)cc1 15723241 GJUNXBNCXNIDGL-BOPFTXTBSA-N 443.868 2.709 10 50 IFCA CCOc1cccc(CN2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1O 12005088 HCHSWAXEIZPHLX-LJQANCHMSA-N 442.560 2.776 10 50 IFCA COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)c1O 12372146 WIUXSJIJQADGSM-UHFFFAOYSA-N 427.438 2.749 10 50 IFCA CCOC(=O)N1CCN([C@@H]2CCCN(C3CCN(c4ccc(OC)cc4)CC3)C2)CC1 20911524 HNJJXONBVHGMOF-JOCHJYFZSA-N 430.593 2.903 10 50 IFCA COC(=O)c1cccc(C(=O)N2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1 55225734 UDJTUGPQVMKTPS-JOCHJYFZSA-N 437.540 2.909 10 50 IFCA CO[C@@H]1C=C[C@](CNC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)(OC)O1 229988375 VEMFSXVFGJTWFP-ABSPLZNHSA-N 435.476 2.612 10 50 IFCA CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(CC)cc3)SC2=S)CC1 1180442 DBZFHXGRXOERPP-LGMDPLHJSA-N 447.582 2.751 10 50 IFCA O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 11820870 KCLVQUYGQIMZFC-FQEVSTJZSA-N 425.504 2.717 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@H](C(C)=O)N21 247975697 WBQOBACKPZFYNV-ACESQOTJSA-N 430.460 2.877 10 50 IFCA CCOc1cccc(CN2CCN(Cc3cc(OC)cc(OC)c3)[C@H](CCO)C2)c1O 39531091 TWDUUARSIQBDEH-HXUWFJFHSA-N 430.545 2.877 10 50 IFCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4cn5ccsc5n4)C3)CC2)cc1 55100252 YHTUQZYZNUCNND-GOSISDBHSA-N 425.558 2.831 10 50 IFCA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(N(C)C)cc2)CN1Cc1ccccc1Cl 23362454 IFFKDSQLPUTNFE-REWPJTCUSA-N 445.007 2.901 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)CC2)cc1 2890398 ZXUOMOXAVRUDKH-SFHVURJKSA-N 431.558 2.507 10 50 IFCA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(N(C)C)cc2)CN1Cc1ccc(Cl)cc1 19850744 RTUTUAFYJIMUGQ-GMAHTHKFSA-N 445.007 2.901 10 50 IFCA COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 686831 KTJZHHSSRHCNKV-UHFFFAOYSA-N 445.585 2.590 10 50 IFCA CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 1146789 LKBNJQKYPJYOFZ-QXPQOBGOSA-N 444.582 2.839 10 50 IFCA COc1ccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)cc1 2442256 UWRILPZBHVZVGB-UHFFFAOYSA-N 431.544 2.869 10 50 IFCA COc1ccc(CN2C(=O)N=C(O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1 1197302 RPVQICGYZWBTJY-MKMNVTDBSA-N 425.353 2.834 10 50 IFCA COc1ccc2c3c(n(Nc4nc(C)cc(O)n4)c(=O)c2c1OC)-c1ccccc1C3=O 824764661 XAPCDDSYIQIGND-UHFFFAOYSA-N 430.420 2.909 10 50 IFCA biogenic O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1 8958839 UATVVINGVDGCFD-UHFFFAOYSA-N 436.376 2.999 10 50 IFCA biogenic COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@@H](C(C)=O)N21 229662568 WBQOBACKPZFYNV-WZYRSQIMSA-N 430.460 2.877 10 50 IFCA CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C(=O)NC2=S)cc1 2904189 SNMLDZJGIHZDMR-MHWRWJLKSA-N 440.477 2.552 10 50 IFCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1 15746346 SAMPBAOLAJCJLP-LCYFTJDESA-N 427.345 2.509 10 50 IFCA COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC 6395749 LCVIWWHFWPQXPO-XNTDXEJSSA-N 445.522 2.947 10 50 IFCA O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1 1898790 OUANPOKPOUGFHW-VBKFSLOCSA-N 438.534 2.500 10 50 IFCA CCOc1cccc(CN2CCC([C@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1O 11882531 HXKLQLDBAZSGMM-DEOSSOPVSA-N 441.503 2.963 10 50 IFCA NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 1140035 HHDZNJFBEXSFND-NTUHNPAUSA-N 434.235 2.524 10 50 IFCA COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 2999275 ROPBWQPNQFXNSW-GDNBJRDFSA-N 444.285 2.763 10 50 IFCA COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)cc1 61717985 GHCQYFQUUBAPSR-UHFFFAOYSA-N 438.915 2.921 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H](C(C)=O)N21 247975699 WBQOBACKPZFYNV-LDVJMBRRSA-N 430.460 2.877 10 50 IFCA CO[C@@H]1C=C[C@](CNC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)(OC)O1 245256975 VEMFSXVFGJTWFP-VUYBDLBNSA-N 435.476 2.612 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@@H]3[C@@H](C(C)=O)N21 227131455 MPGMMJMMBUVGGF-RYFAJOAYSA-N 447.447 2.891 10 50 IFCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1 1163823 DSTCJHCSWPJKAU-QGOAFFKASA-N 442.928 2.920 10 50 IFCA CC1=NN(c2ccccc2C)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2cccc(Cl)c2)c1=O 8429954 CPVHMCGHZUCQFC-WJDWOHSUSA-N 436.855 2.999 10 50 IFCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 1828514 UWOPVUFJXTYCBB-LKKYZFDUSA-N 430.555 2.897 10 50 IFCA Cc1ccc(CN2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@@H]2CCO)o1 23372948 HLLNPMTZGNNLHR-NRFANRHFSA-N 427.545 2.854 10 50 IFCA CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)CC1 9444733 IWLHQIDTCQVGSB-SAPNQHFASA-N 447.582 2.887 10 50 IFCA CCOc1cccc(CN2CCN(Cc3cc(OC)cc(OC)c3)[C@@H](CCO)C2)c1O 20536808 TWDUUARSIQBDEH-FQEVSTJZSA-N 430.545 2.877 10 50 IFCA COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)ccc1O 1776021 ZCIPECAMJJPULK-MFOYZWKCSA-N 446.506 2.964 10 50 IFCA COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O 13941994 ALVVVZQYAXGDSD-QPEQYQDCSA-N 434.202 2.533 10 50 IFCA COc1ccc(Br)cc1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O 1119959 DXACLQZVJVMDRH-ZTFCMROMSA-N 448.385 2.846 10 50 IFCA CCOc1cccc(CN2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1O 12005084 HCHSWAXEIZPHLX-IBGZPJMESA-N 442.560 2.776 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H](C(C)=O)N21 226890092 OHJZXWILKAGHBT-WZYRSQIMSA-N 446.459 2.599 10 50 IFCA COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(OC)c1OC 16192520 KFAXGKNLDAHABS-SXGWCWSVSA-N 432.454 2.765 10 50 IFCA CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(CC)C3=O)c2C)cc1 1126814 ZUWBEAJKNCUWOI-LDADJPATSA-N 425.510 2.917 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCOCC4)c4ccccc34)[C@H]21 1775972376 YDZICYIFPWWNLX-DEOSSOPVSA-N 430.508 2.647 10 50 IFCA CCOC(=O)COc1ccccc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O 16192417 MUJBDDJRBQDMFN-WJDWOHSUSA-N 445.269 2.852 10 50 IFCA COCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S 2672002 YAEOCIQJMJWTTM-FOWTUZBSSA-N 444.582 2.841 10 50 IFCA O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc(Br)ccc2O)CC1 19890029 FBIOVKFPPYJRIC-UHFFFAOYSA-N 429.311 2.800 10 50 IFCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1ccc(Br)cc1 1175404 YCXIWOKNGZBPCR-UHFFFAOYSA-N 431.242 2.786 10 50 IFCA NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3ccc(N=c4cc[nH]cc4)cc3)cc2)C1 746148731 YWGLYMNKVRIMEO-HXUWFJFHSA-N 429.524 2.879 10 50 IFCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 1828516 UWOPVUFJXTYCBB-WZMONFQBSA-N 430.555 2.897 10 50 IFCA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1 100505639 HIWNEIAOLYRDFF-HXUWFJFHSA-N 437.496 2.658 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)O 2815949 VYFPHMFAAXSXCZ-VSXLWIIGSA-N 444.440 2.518 10 50 IFCA COc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 15659231 OVSQLJJBIKHKMQ-XFFZJAGNSA-N 447.241 2.838 10 50 IFCA CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(c3cccc(OC)c3)C2=O)cc1 2810714 BJXREBZGLNQRKG-ATVHPVEESA-N 425.466 2.616 10 50 IFCA O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 8681494 LSHVYAFMTMFKBA-CTNGQTDRSA-N 442.376 2.528 10 50 IFCA endogenous,in-man COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3O)[C@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1O 12384073 ZTPKNMMKKOGLOR-OBMJPTGESA-N 447.444 2.817 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)NC2=S)cc1 100633235 ATJHOEXCCSPXCB-UIMCMNAESA-N 448.504 2.798 10 50 IFCA O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1CCS(=O)(=O)O 1774488 YLSWTGHHMBMISW-NTEUORMPSA-N 440.480 2.944 10 50 IFCA COc1ccc(N2CCN([C@@H]3CCCN(S(=O)(=O)c4cccc(C)c4)C3)CC2)cc1 55071472 ISQILJPXBFFGQV-OAQYLSRUSA-N 429.586 2.979 10 50 IFCA COC(=O)C[C@H](c1cccc(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414457 XNMYDNPDCVGZLZ-GOSISDBHSA-N 439.464 2.917 10 50 IFCA biogenic CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S 2695374 MKHPIXNGKPZUCH-SEYXRHQNSA-N 441.328 2.860 10 50 IFCA O=C1NC(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc2ccccc2c1 2950316 QAWZRURNJQEZRK-UHFFFAOYSA-N 438.486 2.522 10 50 IFCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O 2948321 ZUHRVYAWPXDFBD-LICLKQGHSA-N 438.436 2.832 10 50 IFCA COC(=O)C[C@@H]1CSCCN1C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C 170636910 ZWAZUFUXYGJUTJ-QGZVFWFLSA-N 430.526 2.986 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O 22033608 LBXQHDOQIYRRTC-WUXMJOGZSA-N 433.829 2.794 10 50 IFCA O=C(NN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)c1ccc([N+](=O)[O-])cc1 16662229 GSUMIPUTMQURSK-OVCLIPMQSA-N 429.435 2.870 10 50 IFCA O=S(=O)(O)c1cc(O)c2c(/N=N\c3ccc(O)cc3O)cc(S(=O)(=O)O)cc2c1 102295983 BTEWRTUJKSQHIE-ZCXUNETKSA-N 440.411 2.865 10 50 IFCA in-vitro COc1ccc(CCN2C(=O)NC(=O)/C(=C/c3cnn(-c4ccccc4)c3)C2=O)cc1OC 16225467 WTKIPDXZDCJURG-UNOMPAQXSA-N 446.463 2.594 10 50 IFCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c1 1154195 OOEJNQRXIVLHBF-MDWZMJQESA-N 448.216 2.972 10 50 IFCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)Cn4cc5ccccc5n4)C3)CC2)cc1 55131890 LULXWMMIYCFROU-QFIPXVFZSA-N 433.556 2.858 10 50 IFCA CC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12159234 VBOWUOVAZYIPRD-FQEVSTJZSA-N 434.544 2.954 10 50 IFCA O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc2nc(O)[nH]c2c1 789009815 ZIYGAUDEKJPOLK-UHFFFAOYSA-N 441.399 2.839 10 50 IFCA CCOc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265447 WDVIMIYJPINKMY-YADHBBJMSA-N 444.553 2.891 10 50 IFCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 6154229 ZKDHZPONEPDKTD-GFCAVMEOSA-N 447.560 2.864 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1 1058732 OYPCXFCLCWOBEJ-LJQANCHMSA-N 445.585 2.815 10 50 IFCA COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC(=O)c1cccc2ccccc12 1167966 MMACJNANFSPPIW-UHFFFAOYSA-N 432.457 2.982 10 50 IFCA CCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 1833650 IXECIUIUBWLMHY-VBKFSLOCSA-N 444.582 2.841 10 50 IFCA COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(Br)c3)CC2)cc1 1015366 PYGWFFPWYDSVDF-UHFFFAOYSA-N 441.347 2.977 10 50 IFCA O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S 100295197 KPFAYZOKNVQHFR-ZUEBLALJSA-N 442.858 2.847 10 50 IFCA CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 1215036 RRHFKBWSKAQWDV-LFIBNONCSA-N 428.828 2.948 10 50 IFCA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1 17100288 PGPPPILUGRHRBJ-CYBMUJFWSA-N 436.515 2.587 10 50 IFCA COc1ccc(OCCOc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2OC)cc1 2977696 UMFVCTMONZVQIJ-UHFFFAOYSA-N 440.452 2.595 10 50 IFCA CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 16805478 NKLSNGIPCJHQKA-HNDQUVLASA-N 444.582 2.839 10 50 IFCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NC1=NCCS1 1218468 KMWQZOFHEBZFLE-XFFZJAGNSA-N 442.385 2.869 10 50 IFCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4cn5ccsc5n4)C3)CC2)cc1 55100253 YHTUQZYZNUCNND-SFHVURJKSA-N 425.558 2.831 10 50 IFCA COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccc(Br)cc1 1178918 VMINDYUMGZTEHD-UHFFFAOYSA-N 447.310 2.951 10 50 IFCA Cc1c(NC2=NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c(=O)n(-c2ccccc2)n1C 16286661 ZCNSLJFPGALFKA-VLGSPTGOSA-N 431.477 2.889 10 50 IFCA CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 22171128 KVENQAMMCORUAE-WYMLVPIESA-N 439.584 2.640 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)ccc1O[C@H](C)C(=O)O 2817321 LASXPKWCGXMZJI-DWKHYPNZSA-N 438.436 2.830 10 50 IFCA CCCCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 13618700 CIJKDQHPTCBKFP-KXEGMRRWSA-N 436.580 2.592 10 50 IFCA COCCCNC(=O)Cn1cc(/C=C2\SC(=S)N(CCOC)C2=O)c2ccccc21 220969810 MSFBTQMFMBKCMR-PDGQHHTCSA-N 447.582 2.642 10 50 IFCA CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 15722728 KZLJADSNTOMPBM-GZTJUZNOSA-N 438.436 2.612 10 50 IFCA CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1 15855886 AWVITICLXJTXAX-ALGNWURXSA-N 440.506 2.887 10 50 IFCA COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1ccc(Br)cc1 979591 UMXTZOAIXLAIMW-UHFFFAOYSA-N 447.310 2.951 10 50 IFCA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 15275989 WBWVRQXTMKZDIX-DSEONOSFSA-N 435.263 2.992 10 50 IFCA CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1cccc(OC)c1 1121094 NIPYFPHDPVKNAR-UHFFFAOYSA-N 438.436 2.747 10 50 IFCA COc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)c1O 11788336 ADTSMZIKICHRCS-QGZVFWFLSA-N 435.528 2.850 10 50 IFCA COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414386 UVVNZJZBAAORPA-GOSISDBHSA-N 439.464 2.917 10 50 IFCA CCOC(=O)N1CCN([C@H]2CCCN(C3CCN(c4ccc(OC)cc4)CC3)C2)CC1 20911528 HNJJXONBVHGMOF-QFIPXVFZSA-N 430.593 2.903 10 50 IFCA COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C(=O)NC2=S)cc1 9461337 SUBHBOXPYJUTGS-PTNGSMBKSA-N 428.466 2.552 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCCO)c4ccccc34)[C@H]21 1775971232 GZZULPTWOMFNAW-DEOSSOPVSA-N 432.524 2.677 10 50 IFCA CC(C)C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12159231 VBOWUOVAZYIPRD-HXUWFJFHSA-N 434.544 2.954 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 2262354 CYZGFQFHPFPBCH-RIYZIHGNSA-N 446.868 2.643 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1 9183571 CWMHJSZOUOWPSS-VBKFSLOCSA-N 426.425 2.778 10 50 IFCA CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Br)cc1Cl 2082927033 FWAIHMOSLLUMFA-LLVKDONJSA-N 432.727 2.804 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\NC[C@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)cc1 19832584 XBYAKZDIXXTLPX-IXLJEOEMSA-N 429.517 2.719 10 50 IFCA CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 33436632 LKBNJQKYPJYOFZ-AOHITCTBSA-N 444.582 2.839 10 50 IFCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCn1cccn1 888104020 VCKMLCCAWDRRNW-UHFFFAOYSA-N 438.491 2.587 10 50 IFCA COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413578 VDPIVRZKZPWAIS-GOSISDBHSA-N 439.464 2.917 10 50 IFCA biogenic COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)ccc1OCC(=O)O 16226014 XSHMOFIMVIXOGV-RIYZIHGNSA-N 441.352 2.574 10 50 IFCA Cc1ccc(OCCOc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1 334161031 RMOWFYTXUXOURE-UHFFFAOYSA-N 445.269 2.965 10 50 IFCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 1209419 OGLNSTUNDITOAD-LFYBBSHMSA-N 432.186 2.547 10 50 IFCA CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S 8819509 YQBPTVKZHGVBHN-LGMDPLHJSA-N 438.571 2.526 10 50 IFCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1 16212633 SOFYPXNKZXZNTQ-QGOAFFKASA-N 426.860 2.755 10 50 IFCA CCN1/C(=c2/sc(=C3C(=O)c4ccccc4C3=O)n(CC)c2=O)C=Cc2ccccc21 100082477 FKRAEMFXRGHXKI-FCDQGJHFSA-N 428.513 2.821 10 50 IFCA COC(=O)C[C@H]1CSCCN1C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C 170636909 ZWAZUFUXYGJUTJ-KRWDZBQOSA-N 430.526 2.986 10 50 IFCA COc1ccc(Br)cc1/C=C1/SC(=S)N(CCS(=O)(=O)O)C1=O 2822665 BZZRZOCZOOSENI-YRNVUSSQSA-N 438.346 2.547 10 50 IFCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1=NCCS1 2929987 YERZASVJLRAERW-ZROIWOOFSA-N 435.552 2.616 10 50 IFCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(Br)c3)C2=O)cc1 1173385 DPPCFMKCQQXMRN-XNTDXEJSSA-N 429.226 2.902 10 50 IFCA COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)cc1 2980716 IWUSNCLDMKJZIS-RIYZIHGNSA-N 446.868 2.643 10 50 IFCA O=C(NCc1ccc(N2CCC(O)CC2)cc1)Nc1cccc(N2CCCS2(=O)=O)c1 1475957284 DSGLFBUBHUQLHW-UHFFFAOYSA-N 444.557 2.509 10 50 IFCA C[C@H]1CN(c2ccc(CNC(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2F)C[C@H](C)O1 920938021 BOJRIADIRCUPGN-STQMWFEESA-N 426.448 2.645 10 50 IFCA CN1CCC[C@]2(CO)CCN(C(=O)CC3(c4ccccc4)C(=O)c4ccccc4C3=O)C[C@@H]12 1704299832 UNQOPXHTFKPCIJ-ATIYNZHBSA-N 446.547 2.699 10 50 IFCA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 247978388 WBWVRQXTMKZDIX-ODCFSMADSA-N 435.263 2.992 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 1160601 XKVBABVOWWJZKX-HMMYKYKNSA-N 436.468 2.501 10 50 IFCA COCCN1C(=O)/C(=C\c2c(N3CCC[C@H](C)C3)nc3ccccn3c2=O)SC1=S 34913741 UFOYOMRYYQWHCZ-AOHITCTBSA-N 444.582 2.778 10 50 IFCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 2472671 DFAXJBJKLHZUEF-MNJKBJKMSA-N 447.560 2.864 10 50 IFCA COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O 12569841 HBMGNBUJVFZDIY-PXNMLYILSA-N 432.479 2.661 10 50 IFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(F)cc2Cl)nn1 12449051 MWALIEKNFCYUDP-UHFFFAOYSA-N 429.883 2.886 10 50 IFCA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 627369 AEDJTNAZBMBZFL-LYPXWFNGSA-N 439.562 2.536 10 50 IFCA Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(I)c1 15836407 SFBYPVUDAQAASF-OVCLIPMQSA-N 449.248 2.790 10 50 IFCA COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C(C)C 253395868 AQBGNSLKYAJOOA-HXUWFJFHSA-N 444.528 2.979 10 50 IFCA biogenic COC(=O)C[C@H](c1cccc(O)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414299 SNOZUFXLKFYLIK-GOSISDBHSA-N 439.464 2.917 10 50 IFCA COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 13552709 FRFKWFCQBQBABT-XNTDXEJSSA-N 437.452 2.785 10 50 IFCA COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1OC 32565830 CXWYWFNVHDXVSL-AQTBWJFISA-N 438.440 2.688 10 50 IFCA O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 2735884 DKYHGSLCVLAZEH-OVCLIPMQSA-N 445.225 2.579 10 50 IFCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 6154230 ZKDHZPONEPDKTD-QDUHJBTASA-N 447.560 2.864 10 50 IFCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NCCCn3ccnc3)nc12 13208743 XHKMCFMSYGVFFR-RVDMUPIBSA-N 440.554 2.533 10 50 IFCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(I)o1 13940814 AHADMJWHILIYEG-VQHVLOKHSA-N 442.209 2.855 10 50 IFCA CCOc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 1875265445 WDVIMIYJPINKMY-FGZHOGPDSA-N 444.553 2.891 10 50 IFCA CCOc1ccc(N2C(=O)C(=Cc3ccc(O[C@H](C)C(=O)O)cc3)C(=O)NC2=S)cc1 2049422719 UODAHGZUSLOUFG-CYBMUJFWSA-N 440.477 2.769 10 50 IFCA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1 17100290 PGPPPILUGRHRBJ-ZDUSSCGKSA-N 436.515 2.587 10 50 IFCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nc[nH]n4)c4ccccc34)[C@H]21 1775965368 UREKZGWLEBCFLM-NRFANRHFSA-N 427.468 2.545 10 50 IFCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1 8751367 KCNGGPJSOGQYIP-GIJQJNRQSA-N 430.420 2.884 10 50 IFCA COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OCc1ccccc1F 1134756 DQKLMQQRAZENAR-UHFFFAOYSA-N 449.232 2.925 10 50 IFCA COC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2Cc2ccccc2)sc2c1CC[C@@H](C)C2 8763562 ZXPWGQPXMQOBBW-CJNGLKHVSA-N 427.526 2.904 10 50 IFCA NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccc(N=c4cc[nH]cc4)cc3)cc2)C1 746148730 YWGLYMNKVRIMEO-FQEVSTJZSA-N 429.524 2.879 10 50 IFCA COc1cccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)c1 15659274 FRSGKDTZKJBJAZ-MLPAPPSSSA-N 447.241 2.838 10 50 IFCA C[C@H]1CCCN(c2ccc(CNC(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)cc2Cl)C1 225707712 DHLDRYKHDGYGAV-HNNXBMFYSA-N 448.976 2.690 10 50 IFCA CC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1 11582567 GUFFPAVXWNEJRS-RGEXLXHISA-N 447.626 2.850 10 50 IFCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 13802184 LUWVHPMPVFSOKY-YVLHZVERSA-N 433.807 2.945 10 50 IFCA O=C1NC(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1 2950134 NNNHBZBDUCOIGW-UHFFFAOYSA-N 438.486 2.522 10 50 IFCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccccc4OCCO)C3)CC2)cc1 22851168 BRJYXYHOMWOSGY-HSZRJFAPSA-N 425.573 2.853 10 50 IFCA Cc1ccc(N(C[C@H](O)[C@@H](O)[C@@H](O)CO)/N=N/c2ccc(Br)cc2)cc1C 13477301 SFBGWEUXXNRFNC-KKVDKANRSA-N 438.322 2.646 10 50 IFCA C[C@H]1CN(c2ccc(CNC(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2F)C[C@@H](C)O1 920938015 BOJRIADIRCUPGN-BETUJISGSA-N 426.448 2.645 10 50 IFCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 1176681 FQHVOGQTYIFFTQ-UHFFFAOYSA-N 441.465 2.781 10 50 IFCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccccc1C 13940177 NYISENWWMZLXDA-UHFFFAOYSA-N 426.494 2.766 10 50 IFCA COc1ccc(N2CCN(C(=O)CC34C[C@@H]5C[C@H](C3)CC(n3ncnn3)(C5)C4)CC2)cc1 18162076 BADTVUQLMXTCMH-LHHMWQFHSA-N 436.560 2.716 10 50 IFCA CC(C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1165960 HLJKMKHSKPZQDM-OJNRTJSBSA-N 430.555 2.895 10 50 IFCA O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 3978503 LSHVYAFMTMFKBA-TZIWHRDSSA-N 442.376 2.528 10 50 IFCA endogenous,in-man CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 16192501 FHUJIDCYWFMICR-UNOMPAQXSA-N 449.467 2.851 10 50 IFCA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1O 101135813 VFILTEKKFIESET-QGZVFWFLSA-N 429.454 2.802 10 50 IFCA COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3O)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])c1O 224680413 ZTPKNMMKKOGLOR-NFQUHZNNSA-N 447.444 2.817 10 50 IFCA COc1ccc(OCCOc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 2977950 AVKAMQQAQPABIL-UHFFFAOYSA-N 446.843 2.564 10 50 IFCA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccs1 8858213 AEDJTNAZBMBZFL-WPNIOXTASA-N 439.562 2.536 10 50 IFCA CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(=S)NC3=O)c2)cc1 15836704 UWLACKFHMOKFJL-YBEGLDIGSA-N 434.520 2.902 10 50 IFCA COc1ccc(N2CCN(C(=O)CNC(=O)N3CCc4c([nH]c5ccccc45)C3)CC2)cc1 12322929 PSTYUSGFFJOUFK-UHFFFAOYSA-N 447.539 2.593 10 50 IFCA O=C1CN(Cc2cc(Cl)ccc2O)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 170613924 NSAWFNBPHMKBKU-UHFFFAOYSA-N 443.308 2.937 10 50 IFCA COC(=O)CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=S 1205678 VYLUJLRAOHWPNS-YRNVUSSQSA-N 432.317 2.928 10 50 IFCA CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21 16265232 FCWNIGJWOVKRDA-YVLHZVERSA-N 437.477 2.624 10 50 IFCA Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1C 6858417 FQWZRCKBUMWJMY-ODLFYWEKSA-N 427.416 2.908 10 50 IFCA Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 17016841 JYUNCDYSLOKYQB-QPEQYQDCSA-N 434.524 2.805 10 50 IFCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1c(C)cccc1C 2180411 DXVCRRCEYWHGMU-UHFFFAOYSA-N 426.494 2.684 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)NC2=S)cc1 18208276 ATJHOEXCCSPXCB-DYGKOUCMSA-N 448.504 2.798 10 50 IFCA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169691712 WBWVRQXTMKZDIX-RTEYEHBSSA-N 435.263 2.992 10 50 IFCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 22148024 CMYKHOCDMXTJCK-OQLLNIDSSA-N 444.827 2.869 10 50 IFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 59990677 HTDACCUMAWIGEG-UHFFFAOYSA-N 443.569 2.628 10 50 IFCA Cc1nn(C)c(C)c1CN1CCN(C2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)CC1 20606701 CYCOULDYSXEEQB-UNOMPAQXSA-N 440.529 2.733 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(O[C@H](C)C(=O)O)cc3)C(=O)NC2=S)cc1 2262648 UODAHGZUSLOUFG-RNEAKCBISA-N 440.477 2.769 10 50 IFCA COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2I)c(O)c1 225447248 NQHPLSYKWZBXJD-UHFFFAOYSA-N 443.237 2.953 10 50 IFCA O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 11820871 KCLVQUYGQIMZFC-HXUWFJFHSA-N 425.504 2.717 10 50 IFCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1O 1175556 GFRMANGEYKMEDZ-NTUHNPAUSA-N 447.241 2.925 10 50 IFCA O=C(NCc1ccc(N2CCOCC2)cc1)c1coc(CN2CCc3ccccc3C2)n1 20906410 GKFDSNBQUVHZGP-UHFFFAOYSA-N 432.524 3.000 10 50 IFCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1I 1206187 UTCRDQXKBAVZJU-UKTHLTGXSA-N 448.216 2.966 10 50 IFCA CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1 1180210 XVSFKAZJVKFWCL-UHFFFAOYSA-N 425.510 2.870 10 50 IFCA CCOC(=O)CN1C(=O)/C(=C2/SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 12413332 BZBJHDYGYBFWAA-WUKNDPDISA-N 428.491 2.961 10 50 IFCA COc1ccc2c3c(n(Nc4ncnc5[nH]cnc45)c(=O)c2c1OC)-c1ccccc1C3=O 824764593 JUMLLVWBUKAFEM-UHFFFAOYSA-N 440.419 2.772 10 50 IFCA biogenic CCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 9580804 JEZMYYRPVZLFMZ-FUQHRYGHSA-N 444.582 2.838 10 50 IFCA COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1 2884769 REHPTTWBHAZSEZ-LJQANCHMSA-N 445.585 2.815 10 50 IFCA COCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 2862644 UYXVTEFREIABKL-UHFFFAOYSA-N 447.241 2.642 10 50 IFCA COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 13427010 DEHFRNBTVCVQFI-PTNGSMBKSA-N 442.522 2.747 10 50 IFCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)cc3)C(=O)NC2=S)cc1 2262646 UODAHGZUSLOUFG-HTMJNSLASA-N 440.477 2.769 10 50 IFCA COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414458 XNMYDNPDCVGZLZ-SFHVURJKSA-N 439.464 2.917 10 50 IFCA biogenic C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 247978385 WBWVRQXTMKZDIX-CJXDPKRBSA-N 435.263 2.992 10 50 IFCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 854769 FMJSHZYQFWYKTG-AQTBWJFISA-N 428.286 2.747 10 50 IFCA CCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC 1115653 UBUJFPJRTOLTSH-GHXNOFRVSA-N 446.266 2.805 10 50 IFCA CC1(CNC(=O)CN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)COC1 170626238 KOOGEGKZDBPJGC-MLPAPPSSSA-N 441.372 2.803 10 50 IFCA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc([N+](=O)[O-])cc(OC)c1O 101135815 VFILTEKKFIESET-KRWDZBQOSA-N 429.454 2.802 10 50 IFCA CCCN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C(C)(C)C1=O 1459986580 DPOUPSJQZRQGOO-UHFFFAOYSA-N 433.508 2.733 10 50 IFCA O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(I)o1 1211278 VWXDJZOLXZGEHR-YRNVUSSQSA-N 426.141 2.690 10 50 IFCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CSc4ccncc4)C3)CC2)cc1 55199172 RJQSYPSPYHGWFN-HXUWFJFHSA-N 426.586 2.996 10 50 IFCA C/C(NCCN1CCOCC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 96544397 RWCYXWGATQJRIK-QINSGFPZSA-N 439.463 2.757 10 50 IFCA COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC 13381977 GNJGNYQJOZKEOX-QPEQYQDCSA-N 448.229 2.836 10 50 IFCA CCCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC 15724120 PRTVUXDFBDRZOH-PDGQHHTCSA-N 429.498 2.938 10 50 IFCA CN(c1ccc(Cl)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)S(C)(=O)=O 67629402 WLKCYCXHDOIQAX-UHFFFAOYSA-N 437.949 2.502 10 50 IFCA CCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 6574131 CFXAZSYJVODMRL-UYRXBGFRSA-N 437.477 2.618 10 50 IFCA C[C@@H]1CCCN(c2ccc(CNC(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)cc2Cl)C1 225707695 DHLDRYKHDGYGAV-OAHLLOKOSA-N 448.976 2.690 10 50 IFCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1 1226917 BWKYLILLXAPGCU-UHFFFAOYSA-N 431.267 2.583 10 50 IFCA CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)NC1=S 1128839 PGKFVUHAQPHKAO-XSFVSMFZSA-N 438.553 2.577 10 50 IFCA CN(c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(Cl)c1)S(C)(=O)=O 65364703 LSHSCWCPAKTYLO-UHFFFAOYSA-N 437.949 2.502 10 50 IFCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc(F)c1 1175553 BSTINMYZLVVHCP-UHFFFAOYSA-N 449.232 2.925 10 50 IFCA CN1C(=O)C(=Cc2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N(C)C1=O 1180190 MZLVELMLHDSCBX-UHFFFAOYSA-N 434.427 2.853 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)ccc1O 15769131 UZVWFYFKOBMNOU-IZZDOVSWSA-N 432.816 2.738 10 50 IFCA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NCc1ccc(N2CCOCC2)cc1 12304447 WEYNJOFFPVIYGA-UHFFFAOYSA-N 436.468 2.551 10 50 IFCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H](C(C)=O)N21 245311375 OHJZXWILKAGHBT-ACESQOTJSA-N 446.459 2.599 10 50 IFCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\NC[C@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)cc1 6601788 XBYAKZDIXXTLPX-ASJZPLOQSA-N 429.517 2.719 10 50 IFCA CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O 15658662 UMCVUTYZEQPCDP-GDNBJRDFSA-N 431.246 2.885 10 50 IFCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2053312 RRSWWQRVMFTVFT-UHFFFAOYSA-N 428.313 2.894 10 50 IFCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9434734 CFHQRDQAKAAPFA-UHFFFAOYSA-N 440.477 2.571 10 50 IFCA CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC 16677858 CTBXTCXLPGTABQ-SXGWCWSVSA-N 430.844 2.752 10 50 IFCA Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 2829035 WIVJIVIQFZZXKH-MOSHPQCFSA-N 438.459 2.502 10 50 IFCA COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3O)[C@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])c1O 12384074 ZTPKNMMKKOGLOR-JSJNYSNDSA-N 447.444 2.817 10 50 IFCA COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)SC1=S 2986696 PQYGUBOZZDIIFN-GHXNOFRVSA-N 432.317 2.760 10 50 IFCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O 2774051 PWNBXGOLJMUHCF-VGOFMYFVSA-N 444.827 2.787 10 50 IFCA CCOc1cccc(N2C(=O)/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(=O)NC2=S)c1 100194465 GKPRHIDGZHMMLN-DYGKOUCMSA-N 448.504 2.798 10 50 IFCA COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O 2677475 VGJLCGYEAYMFBD-GDNBJRDFSA-N 432.571 2.918 10 50 IFCA Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)c1 409047448 MQCFAJNZJWZHBA-UHFFFAOYSA-N 429.885 2.580 10 50 IFCA O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 4544252 LSHVYAFMTMFKBA-FPOVZHCZSA-N 442.376 2.528 10 50 IFCA endogenous,in-man O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 12796866 YQMALBHJQQTNRQ-QINSGFPZSA-N 430.555 2.633 10 50 IFCA CCOc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265446 WDVIMIYJPINKMY-VXKWHMMOSA-N 444.553 2.891 10 50 IFCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)cc1 1192435 SOUBJJYRGSFSAY-NTUHNPAUSA-N 447.241 2.838 10 50 IFCA COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1 681113 WBPKFJVMESQLIW-UHFFFAOYSA-N 425.510 2.788 10 50 IFCA O=C(O)CCCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1237702 QNOCFQJQDFMPAT-QXMHVHEDSA-N 427.301 2.837 10 50 IFCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 4483638 ARPPISDNDPSZAB-UHFFFAOYSA-N 444.827 2.765 10 50 IFCA COc1ccc(CCN2C(=O)N=C(O)/C(=C\c3cnc(SC)nc3)C2=O)cc1OC 1112691 YJZRZYBHOHDAPO-RIYZIHGNSA-N 428.470 2.761 10 50 IFCA CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1ccc(N2CCOCC2)cc1 12433486 LWJYVOXRWFCGGM-UHFFFAOYSA-N 427.936 2.816 10 50 IFCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cc(C)ccc4OC)n3)CC2)cc1 54274343 VRHZFIRFUZHDRE-UHFFFAOYSA-N 435.532 2.845 10 50 IFCA CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 1146784 LKBNJQKYPJYOFZ-IZCBMXNHSA-N 444.582 2.839 10 50 IFCA CC1CCN(c2ccc([C@@H](C)NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 67612994 AVJCBVPBVGFMKV-GOSISDBHSA-N 436.622 2.619 10 50 IFCA