smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cnn2cccnc12 218508267 VALDTWGURHCGGA-SFHVURJKSA-N 448.479 2.548 70 50 IFIA COc1ccc([C@@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c(OC)c1 217865719 QKAMARBHKQRDQI-PMACEKPBSA-N 437.496 2.898 70 50 IFIA biogenic O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCn1ccc2ccc(F)cc21 218307988 UIIYFZDIECPVNN-FQEVSTJZSA-N 436.487 2.840 70 50 IFIA COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O 217612871 JTIICRADXNYJFY-KRWDZBQOSA-N 438.480 2.868 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccccn3)[C@H]21 218099621 KSVATYFJUYWDPF-QFIPXVFZSA-N 444.447 2.852 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCCC3)[C@@H]21 217611466 MYUMIGOGNAYUAH-JOCHJYFZSA-N 435.480 2.831 70 50 IFIA biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(-c2ccccc2Cl)no1 218345024 NVPSGWYOSIFLDY-INIZCTEOSA-N 439.859 2.537 70 50 IFIA COC(=O)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 217652263 KXZDADOPEXEJCU-QFIPXVFZSA-N 435.480 2.651 70 50 IFIA biogenic CC(C)[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 217773765 VHODNOAERZQJJW-RXVVDRJESA-N 433.512 2.918 70 50 IFIA biogenic Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CCN(CCc3ccccn3)CC2)n1 218326866 GDYAYEBXIRSUFT-DEOSSOPVSA-N 444.583 2.899 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccncc3)[C@@H]21 217982506 CLLZQXQFTDZUTD-JOCHJYFZSA-N 444.447 2.852 70 50 IFIA biogenic COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O 217937600 HYVDWDCMMLCMOL-MRXNPFEDSA-N 445.468 2.764 70 50 IFIA biogenic COCC(=O)Nc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC 218449871 ZXWRYQHKTVMPIF-INIZCTEOSA-N 444.440 2.538 70 50 IFIA COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@H](c3ccccc3)c3nccn3C)C2=O)cc1 218491329 XYSLVVZKGZWVOF-PZJWPPBQSA-N 447.495 2.540 70 50 IFIA COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cnn2cccnc12 218508348 VALDTWGURHCGGA-GOSISDBHSA-N 448.479 2.548 70 50 IFIA COc1ccccc1CCNC(=O)[C@@H]1CS[C@H]2c3ccc(OC)c(OC)c3C(=O)N21 218537824 UJPMMVKNZFRTRM-NYHFZMIOSA-N 428.510 2.641 70 50 IFIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 218033182 MBHXSPFIWWBOJV-ZDUSSCGKSA-N 448.431 2.641 70 50 IFIA biogenic O=S(=O)(Oc1ncc(Br)cc1I)C(F)(F)F 100002216 USVMWSIFPZZPJV-UHFFFAOYSA-N 431.955 2.677 70 50 IFIA in-vitro COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCn3ccc4ccc(F)cc43)C2=O)cc1 218606560 UMVDLWZYCXQUOK-IBGZPJMESA-N 438.459 2.810 70 50 IFIA COCc1n[nH]c(-c2cccc(NC(=O)c3c(C)cc(C)n(C[C@@H]4CCCO4)c3=O)c2)n1 218607407 KMMBHFVWWRNGBB-SFHVURJKSA-N 437.500 2.828 70 50 IFIA COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@@H](c3ccccc3)c3nccn3C)C2=O)cc1 218491424 XYSLVVZKGZWVOF-FPOVZHCZSA-N 447.495 2.540 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)CS[C@@H]21 217980418 JLWJZXBCCLQLGT-VFNWGFHPSA-N 427.482 2.871 70 50 IFIA biogenic CC(C)CCn1cnc2ccc(NC(=O)CCCn3nnc4ccccc4c3=O)cc2c1=O 218550754 BJVOUHQFGXIJAY-UHFFFAOYSA-N 446.511 2.966 70 50 IFIA O=C(CC[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 217882329 MMQQPBNERVFTQM-YSIASYRMSA-N 446.979 2.921 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC(C)C)[C@@H]21 217679109 MNFSZUWBGZPGSM-JOCHJYFZSA-N 437.496 2.981 70 50 IFIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnn2C)o1 217914598 ZRCBXEDDOFIBQN-KRWDZBQOSA-N 432.480 2.976 70 50 IFIA biogenic Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)N2CCN(CCc3ccccn3)CC2)n1 218326788 GDYAYEBXIRSUFT-XMMPIXPASA-N 444.583 2.899 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3ccco3)[C@@H]21 217608864 KSQGXLCUCMGAOE-JOCHJYFZSA-N 447.447 2.728 70 50 IFIA biogenic NC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217669036 SMQBQEVWGTYBLD-QFIPXVFZSA-N 426.432 2.539 70 50 IFIA biogenic NC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217668954 SMQBQEVWGTYBLD-JOCHJYFZSA-N 426.432 2.539 70 50 IFIA biogenic COc1cccc(N2CCN(C(=O)[C@@H](CCSC)Nc3nc(C)cc(C)n3)CC2)c1 218241289 VRLTZMYITUJHDM-HXUWFJFHSA-N 429.590 2.984 70 50 IFIA COCc1n[nH]c(-c2cccc(NC(=O)C[C@H]3OC(=O)c4c3ccc(OC)c4OC)c2)n1 218206572 KGELJGBWBOMQKI-MRXNPFEDSA-N 438.440 2.876 70 50 IFIA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(C(=O)N2CCNC2=O)c(Cl)c1 218318239 CEHBDNKXWRRFPX-KRWDZBQOSA-N 431.832 2.804 70 50 IFIA COc1ccc(-c2coc3ccc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc23)cc1OC 217595814 YJOSIXZCIMWSPC-HNNXBMFYSA-N 445.493 2.799 70 50 IFIA biogenic CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1471685254 PWFBSOWTOPPULX-HNNXBMFYSA-N 437.493 2.765 70 50 IFIA O=c1c(CN2CCCCC2)coc(O)c1CN1CCN(CCOc2ccccc2)CC1 218204317 UKYORUHTRJGLAJ-UHFFFAOYSA-N 427.545 2.528 70 50 IFIA COC(=O)[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C 117210346 JZWGAKDJDOFGPF-GFCCVEGCSA-N 427.397 2.524 70 50 IFIA in-vitro Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1 218302913 IYRBHPLCBGHMQB-HXUWFJFHSA-N 433.512 2.694 70 50 IFIA COc1ccc(CCOc2cc([C@H](CC(N)=O)c3c(C)[nH][nH]c3=O)ccc2OC)cc1 217611996 WJWIGAYWDNAEBD-SFHVURJKSA-N 425.485 2.657 70 50 IFIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1c[nH]cn1 217911498 GLIZUAOGCMHKEY-QFIPXVFZSA-N 429.480 2.664 70 50 IFIA biogenic COc1ccc2c(ccn2CCNC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)c1 218164378 CESBEXCMWNVADQ-FQEVSTJZSA-N 434.496 2.667 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)CS[C@H]21 217980504 JLWJZXBCCLQLGT-YCRPNKLZSA-N 427.482 2.871 70 50 IFIA biogenic O=S(=O)(F)c1ccc(S(=O)(=O)NCc2cc(COc3ccccc3F)on2)cc1 2325885088 IXPJXQTWANNVBA-UHFFFAOYSA-N 444.437 2.529 70 50 IFIA COC(=O)C(C(=S)NC(C)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100297655 XOVMEWJBXVYGCZ-UHFFFAOYSA-N 435.485 2.789 70 50 IFIA COCC(=O)Nc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC 218449950 ZXWRYQHKTVMPIF-MRXNPFEDSA-N 444.440 2.538 70 50 IFIA O=C(Nc1ccc2nc[nH]c(=O)c2c1)[C@@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1 218412049 IMRWDMBUIPHLBW-LLVKDONJSA-N 432.358 2.813 70 50 IFIA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCC(C(N)=O)CC1)C(=O)OC2 217916272 BLEJNRYIBNPXJU-LHHJGKSTSA-N 444.528 2.676 70 50 IFIA biogenic COc1ccc(CCOc2cc([C@@H](CC(N)=O)c3c(C)[nH][nH]c3=O)ccc2OC)cc1 217612080 WJWIGAYWDNAEBD-GOSISDBHSA-N 425.485 2.657 70 50 IFIA biogenic COc1ccc2c(c1)cc([C@H](CC(N)=O)c1oc(C)cc(=O)c1O)c(=O)n2CC(C)C 217699392 FSGBHBWHJJPACN-INIZCTEOSA-N 426.469 2.641 70 50 IFIA biogenic COc1ccc(-c2coc3ccc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc23)cc1OC 217595738 YJOSIXZCIMWSPC-OAHLLOKOSA-N 445.493 2.799 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccccn3)[C@@H]21 218099712 KSVATYFJUYWDPF-JOCHJYFZSA-N 444.447 2.852 70 50 IFIA biogenic Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)N2CCN(CCc3ccncc3)CC2)n1 218177511 ZKEWATHZUBVOQK-XMMPIXPASA-N 444.583 2.899 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCCC3)[C@H]21 217611361 MYUMIGOGNAYUAH-QFIPXVFZSA-N 435.480 2.831 70 50 IFIA biogenic O=C(CCc1nc(-c2cccc(Br)c2)no1)N1CC[C@@H](CS(=O)(=O)F)C1 2325887679 ONXMWURKPSVMTN-LLVKDONJSA-N 446.298 2.580 70 50 IFIA Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2c(c1)ncn2CCN(C)C 218526236 HHOUJLJXFUVOCV-IBGZPJMESA-N 437.544 2.808 70 50 IFIA COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3c[nH]c4ccc(F)cc34)C2=O)cc1 218566723 VIPVNTJBSUPEMB-FQEVSTJZSA-N 438.459 2.880 70 50 IFIA COC(=O)c1nc(NC(=O)CCn2c(C)cc(O)cc2=O)sc1CCc1ccccc1 218230144 YQAOYUHUAFDBBB-UHFFFAOYSA-N 441.509 2.919 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccnc3)[C@@H]21 217897885 DYPBERJLNMWVPH-JOCHJYFZSA-N 444.447 2.852 70 50 IFIA biogenic CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1471685257 PWFBSOWTOPPULX-OAHLLOKOSA-N 437.493 2.765 70 50 IFIA COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCn2ccc3ccccc32)C1=O 218413182 DAHYSDHFGHGTHW-IBGZPJMESA-N 434.496 2.667 70 50 IFIA COc1ccc2[nH]c3c(c2c1)CN(C(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)CC3 217905625 MZSGRAATKRGZPH-NRFANRHFSA-N 432.480 2.592 70 50 IFIA biogenic COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)c1 217685198 MNUZQXZGLGFDJP-KWNHSTDBSA-N 443.503 2.822 70 50 IFIA COC(=O)[C@@H](NC(=O)c1cn(-c2cc(OC)ccc2OC)c(=O)c2ccccc12)C(C)C 218159224 LLWVNPOZDPPSNC-NRFANRHFSA-N 438.480 2.935 70 50 IFIA O=C(CCc1nc(-c2cccc(Br)c2)no1)N1CC[C@H](CS(=O)(=O)F)C1 2325887680 ONXMWURKPSVMTN-NSHDSACASA-N 446.298 2.580 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCC(C)C)[C@H]21 217593946 SFBZDIRMWLUNCZ-QFIPXVFZSA-N 437.496 2.981 70 50 IFIA biogenic Cc1sc2ncn(CC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)c(=O)c2c1C 218391990 ADWKOYBMUDOYSE-UHFFFAOYSA-N 428.533 2.995 70 50 IFIA COC(=O)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3nsnc23)cc1OC 218056711 KJDILBNLQHNOGG-GFCCVEGCSA-N 432.454 2.652 70 50 IFIA biogenic COc1ccc2c(c1)cc([C@@H](CC(N)=O)c1oc(C)cc(=O)c1O)c(=O)n2CC(C)C 217699468 FSGBHBWHJJPACN-MRXNPFEDSA-N 426.469 2.641 70 50 IFIA biogenic COCc1n[nH]c(-c2cccc(NC(=O)c3c(C)cc(C)n(C[C@H]4CCCO4)c3=O)c2)n1 218607488 KMMBHFVWWRNGBB-GOSISDBHSA-N 437.500 2.828 70 50 IFIA COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(C(=O)N2CCNC2=O)c(Cl)c1 218318306 CEHBDNKXWRRFPX-QGZVFWFLSA-N 431.832 2.804 70 50 IFIA CN(C)C1(CNc2c(N3CCN(Cc4ccccc4Cl)CC3)c(=O)c2=O)CCCC1 218379927 PLAZSEWHRJNPHG-UHFFFAOYSA-N 430.980 2.545 70 50 IFIA CSCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C 218122458 UNZXMGSROQWADQ-SFHVURJKSA-N 436.541 2.679 70 50 IFIA O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1CCO[C@@H](c2ccccc2)C1 218124376 BXKPNTSNIZNCMP-RBUKOAKNSA-N 427.888 2.751 70 50 IFIA CC(C)[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 217773835 VHODNOAERZQJJW-NQIIRXRSSA-N 433.512 2.918 70 50 IFIA biogenic COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCCCC2)cc(=O)c1O 217775017 BXZUQZYPWFWMGE-SFHVURJKSA-N 431.485 2.527 70 50 IFIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cnn(C)c2)o1 217678808 PEPIAQWTWBSYMU-SFHVURJKSA-N 432.480 2.976 70 50 IFIA biogenic COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCCC[C@H]3c3cccnc3)C2=O)cc1 218096711 BCTPEZZSLINQSH-SFTDATJTSA-N 436.512 2.697 70 50 IFIA biogenic O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1CCO[C@H](c2ccccc2)C1 218124276 BXKPNTSNIZNCMP-OALUTQOASA-N 427.888 2.751 70 50 IFIA COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O 217937676 HYVDWDCMMLCMOL-INIZCTEOSA-N 445.468 2.764 70 50 IFIA biogenic COc1ccc2cnn(CC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c(=O)c2c1OC 218189552 HCBTVIGUCKYXRP-NRFANRHFSA-N 449.511 2.814 70 50 IFIA COc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c(OC)c1 217865808 QKAMARBHKQRDQI-VQTJNVASSA-N 437.496 2.898 70 50 IFIA biogenic COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 218558873 NHJCFFFZQILWGN-ICSRJNTNSA-N 435.484 2.900 70 50 IFIA COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCCCC2)cc(=O)c1O 217690418 KJNPYHZDWIXWKI-KRWDZBQOSA-N 429.469 2.798 70 50 IFIA biogenic COCc1n[nH]c(-c2cccc(NC(=O)C[C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2)n1 218206513 KGELJGBWBOMQKI-INIZCTEOSA-N 438.440 2.876 70 50 IFIA COc1ccccc1CCNC(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N12 218537746 UJPMMVKNZFRTRM-OYHNWAKOSA-N 428.510 2.641 70 50 IFIA COCCn1c([C@H](C)NC(=O)c2ccc(Cl)cc2-n2cnnn2)nc2ccccc21 218554583 KPRIYXCQZOVHKS-ZDUSSCGKSA-N 425.880 2.803 70 50 IFIA O=C(Nc1ccc2nc[nH]c(=O)c2c1)[C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1 218411967 IMRWDMBUIPHLBW-NSHDSACASA-N 432.358 2.813 70 50 IFIA O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1S(=O)(=O)N1CCOCC1 100003743 FDXYCKHOIXBDOA-UHFFFAOYSA-N 437.342 2.622 70 50 IFIA COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCCCC2)cc(=O)c1O 217690348 KJNPYHZDWIXWKI-QGZVFWFLSA-N 429.469 2.798 70 50 IFIA biogenic COc1ccc([C@@H](NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)C(C)C)cc1OC 217650786 XBPHKMZVJKOMJZ-UWJYYQICSA-N 425.485 2.658 70 50 IFIA biogenic COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCCCC2)cc(=O)c1O 217774920 BXZUQZYPWFWMGE-GOSISDBHSA-N 431.485 2.527 70 50 IFIA biogenic COc1cccc(N2CCN(C(=O)[C@H](CCSC)Nc3nc(C)cc(C)n3)CC2)c1 218241239 VRLTZMYITUJHDM-FQEVSTJZSA-N 429.590 2.984 70 50 IFIA COc1ccc(N2C(=O)N[C@@H](CC(=O)NCc3nc4ccccc4n3C(C)C)C2=O)cc1 218442744 HJZAHJCHFSFNJB-SFHVURJKSA-N 435.484 2.757 70 50 IFIA CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)c1nc2ccccc2n1C 218145804 ZRADKWXRKADSHY-SFHVURJKSA-N 425.558 2.619 70 50 IFIA COC(=O)CNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 217652173 KXZDADOPEXEJCU-JOCHJYFZSA-N 435.480 2.651 70 50 IFIA biogenic O=C(C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 217708889 SKWJBGKZNLROEU-YTQUADARSA-N 432.952 2.531 70 50 IFIA biogenic COc1ccc(CNc2c(N3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2=O)cc1OC 218196736 JWEIQICSMQUGEF-UHFFFAOYSA-N 441.915 2.892 70 50 IFIA COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)c2ccccc2oc1=O 217716778 VWJFURJCCDXSQT-CYBMUJFWSA-N 435.388 2.764 70 50 IFIA biogenic CC(C)n1c(CCNC(=O)C[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)nc2ccccc21 218339402 OHNQQZUMMVUFMZ-FQEVSTJZSA-N 447.539 2.829 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccncc3)[C@H]21 217982424 CLLZQXQFTDZUTD-QFIPXVFZSA-N 444.447 2.852 70 50 IFIA biogenic Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1 218302847 IYRBHPLCBGHMQB-FQEVSTJZSA-N 433.512 2.694 70 50 IFIA COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)c2ccccc2oc1=O 217716838 VWJFURJCCDXSQT-ZDUSSCGKSA-N 435.388 2.764 70 50 IFIA biogenic COC(=O)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3nsnc23)cc1OC 218056654 KJDILBNLQHNOGG-LBPRGKRZSA-N 432.454 2.652 70 50 IFIA biogenic COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCCc3nc4ccccc4[nH]3)C2=O)cc1 218538432 PGWNLBUZXZWGCR-IBGZPJMESA-N 435.484 2.526 70 50 IFIA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 217699522 UMWHVBTZIYRUQL-SUWCGCSTSA-N 425.847 2.910 70 50 IFIA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NC1CCN(Cc2ccccc2)CC1 218149015 HAYAGGGTCOTEPW-UHFFFAOYSA-N 440.569 2.794 70 50 IFIA O=c1cc(CN2CCCCC2)oc(CN2CCN(CCOc3ccccc3)CC2)c1O 218230778 QRWJWDGOUMFBOB-UHFFFAOYSA-N 427.545 2.528 70 50 IFIA COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)NC4CCCC4)[C@H]5C3=O)nc2c1 217703538 IYFIFVRJEYGKAR-YDGKCNFYSA-N 425.510 2.650 70 50 IFIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)CC(=O)O2 218033269 MBHXSPFIWWBOJV-CYBMUJFWSA-N 448.431 2.641 70 50 IFIA biogenic O=C(C[C@@H]1NC(=O)N(c2ccccc2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 218474843 LGUMZPWQVTVXJV-SFHVURJKSA-N 427.888 2.665 70 50 IFIA COc1ccc2cnn(CC(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)c2c1OC 218248642 CAZSYGQBQSXYMQ-UHFFFAOYSA-N 449.511 2.703 70 50 IFIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccc2c(c1)OCO2 217828137 HZDYXEOLDCYSGX-QHCPKHFHSA-N 441.443 2.847 70 50 IFIA biogenic COc1ccccc1CCNC(=O)[C@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N12 218537592 UJPMMVKNZFRTRM-IVZQSRNASA-N 428.510 2.641 70 50 IFIA COc1cc2c(cc1OC)CN(C(=O)Cn1ccc3c(NS(C)(=O)=O)cccc31)CC2 217829857 JUPHYPQWZYGJDO-UHFFFAOYSA-N 443.525 2.615 70 50 IFIA biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O 218409768 POBCIAYIWLHKDR-QHCPKHFHSA-N 441.487 2.964 70 50 IFIA O=C1N[C@@H](CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)C(=O)Nc2ccccc21 217600720 DPRVIEIJLMKGRV-QHCPKHFHSA-N 442.519 2.625 70 50 IFIA biogenic Cn1c(CN2CCN(c3ccccc3)CC2)cc(=O)c(O)c1CN1CCc2ccccc2C1 218294376 PYCTWQQPFGCARF-UHFFFAOYSA-N 444.579 2.971 70 50 IFIA COc1cccc2c1ccn2CCNC(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21 218285685 JIYXYOJOXUFPIU-UHFFFAOYSA-N 440.525 2.793 70 50 IFIA COc1ccc2[nH]cc(CCNC(=O)Cn3ccc4c(NS(C)(=O)=O)cccc43)c2c1 217653562 WNEBGZDZGPQMPE-UHFFFAOYSA-N 440.525 2.862 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1[C@H]2SC[C@H]1C(=O)Nc1ccc(NC(C)=O)cc1 217980584 JLWJZXBCCLQLGT-BTYIYWSLSA-N 427.482 2.871 70 50 IFIA biogenic Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CCN(CCc3ccncc3)CC2)n1 218177588 ZKEWATHZUBVOQK-DEOSSOPVSA-N 444.583 2.899 70 50 IFIA Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2c(c1)ncn2CCN(C)C 218526328 HHOUJLJXFUVOCV-LJQANCHMSA-N 437.544 2.808 70 50 IFIA COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C12CCCC2 217640467 JHODNIULTFJTHY-PMACEKPBSA-N 430.545 2.889 70 50 IFIA biogenic COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C12CCCCC2 217659288 HZSOFYQDNICPII-PMACEKPBSA-N 430.545 2.889 70 50 IFIA biogenic COC(=O)C[C@@H](c1ccccc1OCc1ccccn1)c1c(O)c(C(=O)OC)c[nH]c1=O 218458938 AKUKXONVYIYTSC-INIZCTEOSA-N 438.436 2.536 70 50 IFIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1c[nH]cn1 217911425 GLIZUAOGCMHKEY-JOCHJYFZSA-N 429.480 2.664 70 50 IFIA biogenic COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O 217612794 JTIICRADXNYJFY-QGZVFWFLSA-N 438.480 2.868 70 50 IFIA biogenic COC(=O)C[C@H](c1ccccc1OCc1ccccn1)c1c(O)c(C(=O)OC)c[nH]c1=O 218458865 AKUKXONVYIYTSC-MRXNPFEDSA-N 438.436 2.536 70 50 IFIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccc2c(c1)OCO2 217828059 HZDYXEOLDCYSGX-HSZRJFAPSA-N 441.443 2.847 70 50 IFIA biogenic COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C12CCCC2 217640384 JHODNIULTFJTHY-VQTJNVASSA-N 430.545 2.889 70 50 IFIA biogenic COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C12CCCCC2 217659214 HZSOFYQDNICPII-UXHICEINSA-N 430.545 2.889 70 50 IFIA biogenic CSCC[C@H](NC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 218569406 POXGVPCUSCHJNK-ROUUACIJSA-N 437.525 2.988 70 50 IFIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCC(C)C)[C@@H]21 217594017 SFBZDIRMWLUNCZ-JOCHJYFZSA-N 437.496 2.981 70 50 IFIA biogenic COc1ccc([C@H](NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)C(C)C)cc1OC 217650700 XBPHKMZVJKOMJZ-LAUBAEHRSA-N 425.485 2.658 70 50 IFIA biogenic COc1cc2c(cc1OC)CN(C(=O)c1c(C)cc(C)n(C[C@H]3CCCO3)c1=O)CC2 217970577 RLGMEZRCKOAVSO-LJQANCHMSA-N 426.513 2.860 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)CS[C@H]21 217980344 JLWJZXBCCLQLGT-QVKFZJNVSA-N 427.482 2.871 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC(C)C)[C@H]21 217679022 MNFSZUWBGZPGSM-QFIPXVFZSA-N 437.496 2.981 70 50 IFIA biogenic COCc1nn2c(=O)cc(CSCC(=O)Nc3cccc4c3ccn4C)nc2s1 218615473 IYZIQKGWNXPOKQ-UHFFFAOYSA-N 429.527 2.661 70 50 IFIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnn2C)o1 217914514 ZRCBXEDDOFIBQN-QGZVFWFLSA-N 432.480 2.976 70 50 IFIA biogenic COc1ccccc1CCNC(=O)[C@H]1CS[C@H]2c3ccc(OC)c(OC)c3C(=O)N12 218537664 UJPMMVKNZFRTRM-QRQCRPRQSA-N 428.510 2.641 70 50 IFIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cnn(C)c2)o1 217678892 PEPIAQWTWBSYMU-GOSISDBHSA-N 432.480 2.976 70 50 IFIA biogenic COc1cc2c(cc1OC)CN(C(=O)c1c(C)cc(C)n(C[C@@H]3CCCO3)c1=O)CC2 217970499 RLGMEZRCKOAVSO-IBGZPJMESA-N 426.513 2.860 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccnc3)[C@H]21 217897809 DYPBERJLNMWVPH-QFIPXVFZSA-N 444.447 2.852 70 50 IFIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3ccco3)[C@H]21 217608780 KSQGXLCUCMGAOE-QFIPXVFZSA-N 447.447 2.728 70 50 IFIA biogenic O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1nc(-c2ccccn2)cs1 218221943 LSUCMBXRRMRSED-HNNXBMFYSA-N 425.445 2.793 70 50 IFIA