smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1N1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1 218271037 NHKDSEBBPGKXKA-UHFFFAOYSA-N 427.545 3.052 70 50 IGIA COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1oc(CN2CCCCC2)cc(=O)c1O 217684897 QHDHCYBTISWHLB-LJQANCHMSA-N 425.481 3.454 70 50 IGIA biogenic c1ccc([SiH](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169817832 FORUDBIEMRFQJL-UHFFFAOYSA-N 442.710 3.277 70 50 IGIA CC(C)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2[nH]1 217783146 GNLQHBWVCRNEKN-JPLJXNOCSA-N 429.590 3.492 70 50 IGIA biogenic Cn1c(CCNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)nc2ccccc21 218122043 DEMNMQILFMPWIG-UHFFFAOYSA-N 443.532 3.439 70 50 IGIA COC(=O)c1nc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)sc1Cc1ccccc1 218176832 FHZYYXHAGBQATA-MRXNPFEDSA-N 437.525 3.166 70 50 IGIA O=S(=O)(F)c1ccc(S(=O)(=O)NCc2csc(CCc3ccccc3)n2)cc1 2325885109 VWNYUUUZJYJNDK-UHFFFAOYSA-N 440.543 3.065 70 50 IGIA COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c2ccccc2oc1=O 217792809 LIVSNSIKNHSFNZ-HNNXBMFYSA-N 442.420 3.136 70 50 IGIA biogenic CC[C@H](C)[C@H](NC(=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1nc2ccccc2[nH]1 218220191 SYDACWUKSPDYOF-RISOHXOYSA-N 443.573 3.253 70 50 IGIA COc1ccc([C@@H]2[C@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC 218366272 CIYFOJJZGNHHSS-WOJBJXKFSA-N 449.511 3.495 70 50 IGIA COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1O 218360847 WWQJCOWKOFBPAG-AWEZNQCLSA-N 425.403 3.444 70 50 IGIA CN(Cc1ccccc1)Cc1c(O)c(=O)cc(CN2CCN(c3ccccc3)CC2)n1C 218567071 VTEUCELZXSDXOQ-UHFFFAOYSA-N 432.568 3.045 70 50 IGIA COc1ccc([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCC(C)(C)O4)[nH][nH]c2=O)cc1 218562016 MLLVVILXKDTPHK-LJQANCHMSA-N 435.524 3.413 70 50 IGIA COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O 217799581 FGVIFFMCOMNUKL-SFHVURJKSA-N 431.485 3.044 70 50 IGIA biogenic Cc1nc2sc([C@@H](c3ccc(F)c(Br)c3)N3CCOCC3)c(O)n2n1 218308757 WYJFTYSBNSOBBC-CYBMUJFWSA-N 427.299 3.128 70 50 IGIA COC(=O)c1nc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)sc1Cc1ccccc1 218176917 FHZYYXHAGBQATA-INIZCTEOSA-N 437.525 3.166 70 50 IGIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cnn(C)c2C)CC(=O)O4)cc1O 217883598 CSENZAGNRKWIAZ-ZDUSSCGKSA-N 448.431 3.363 70 50 IGIA biogenic O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1nc(-c2cccs2)cs1 218243641 ZLOUHXOPGKWJDE-ZDUSSCGKSA-N 430.486 3.460 70 50 IGIA CC(C)c1n[nH]c(-c2cccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2)n1 217786309 DCEKFIVAXIBDFE-SFHVURJKSA-N 432.484 3.065 70 50 IGIA biogenic COc1ccccc1[C@@H](CC(N)=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218525418 ITSNMMWYENNCID-GOSISDBHSA-N 435.524 3.413 70 50 IGIA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1 218232787 URQLHHFZAASBFY-KRWDZBQOSA-N 435.436 3.003 70 50 IGIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cnn(C)c2)CC(=O)O4)cc1O 217700470 ZLYFGFWTIYCNGN-CYBMUJFWSA-N 434.404 3.054 70 50 IGIA biogenic COc1ccc(C(=O)CNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1 218303779 UHWLTJSYFARBJW-UHFFFAOYSA-N 433.489 3.201 70 50 IGIA COc1ccc(CNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217763235 KXPYIQDGCSBZDB-QHCPKHFHSA-N 427.460 3.126 70 50 IGIA biogenic O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1CCN(c2ccc(Cl)nn2)CC1 218217441 RAUNLTZSERTKOM-UHFFFAOYSA-N 431.943 3.266 70 50 IGIA COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1 217906572 CIAYJUIPLSQRBQ-QFIPXVFZSA-N 428.448 3.234 70 50 IGIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cccc(OCCc3ccc4c(c3)CCO4)c2)o1 217696367 JQKBYKATIRCQHS-FQEVSTJZSA-N 435.476 3.218 70 50 IGIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)o1 217594850 MWWDSKVYPLQVPA-FQEVSTJZSA-N 435.476 3.218 70 50 IGIA biogenic O=C(NC[C@@H]1CCCN(Cc2ccc(OS(=O)(=O)F)cc2)C1)Nc1cccc(F)c1 1875387289 AAEGAEXDWSEWAA-INIZCTEOSA-N 439.484 3.453 70 50 IGIA COc1ccc(-c2noc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1OC 217836895 GEMVQONVDFUQKH-RBUKOAKNSA-N 442.560 3.457 70 50 IGIA biogenic CC(C)c1n[nH]c(-c2ccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)cc2)n1 218370830 ZJEOKIKYHKEHFH-SFHVURJKSA-N 432.484 3.065 70 50 IGIA CC(C)C[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 217668616 ZFXYKRPAKCFLKF-UXHICEINSA-N 447.539 3.308 70 50 IGIA biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1 218232725 URQLHHFZAASBFY-QGZVFWFLSA-N 435.436 3.003 70 50 IGIA O=S(=O)(F)c1cccc(S(=O)(=O)NCc2nc(-c3ccccc3F)cs2)c1 2325885082 CZCYSLFGMZAIJY-UHFFFAOYSA-N 430.479 3.086 70 50 IGIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccccn1 217615328 HIZBNBYUPVHGKW-HSZRJFAPSA-N 426.476 3.293 70 50 IGIA biogenic O=C(Cn1nc(Cl)ccc1=O)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1 217972372 WKKUCTQQHQCIHS-DOTOQJQBSA-N 447.992 3.287 70 50 IGIA biogenic CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(c2nnc3ccccn23)CC1 218143715 IEMNOEFQQGDBGS-SFHVURJKSA-N 439.589 3.076 70 50 IGIA O=C(NC[C@H]1CCCN(Cc2ccc(OS(=O)(=O)F)cc2)C1)Nc1cccc(F)c1 1875387290 AAEGAEXDWSEWAA-MRXNPFEDSA-N 439.484 3.453 70 50 IGIA COC(=O)[C@H](CCSC)NC(=O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12 218333615 APDKRRYPGXOZSB-SFHVURJKSA-N 440.521 3.024 70 50 IGIA COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cn1 217906518 CIAYJUIPLSQRBQ-JOCHJYFZSA-N 428.448 3.234 70 50 IGIA biogenic COC(=O)C[C@@H](c1cc(Cl)c2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O 218183038 MWBBRYHBIFNWIY-HNNXBMFYSA-N 449.887 3.408 70 50 IGIA COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCCCC2)cc(=O)c1O 218360752 WWQJCOWKOFBPAG-CQSZACIVSA-N 425.403 3.444 70 50 IGIA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 217699885 KMVDGLCFSARJAA-FBAVSBLXSA-N 442.302 3.425 70 50 IGIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cnn(C)c2)CC(=O)O4)cc1O 217700571 ZLYFGFWTIYCNGN-ZDUSSCGKSA-N 434.404 3.054 70 50 IGIA biogenic COc1ccc(C2(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)CCOCC2)cc1 218207500 SAMHGTFKYAJDOT-IBGZPJMESA-N 440.569 3.397 70 50 IGIA CC(C)C[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1 217795377 NIGKAFULWBVKMN-UXHICEINSA-N 433.512 3.297 70 50 IGIA biogenic COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(S(=O)(=O)F)cc2)cc1 2325884326 KIZWXIHZDXAQOB-UHFFFAOYSA-N 442.515 3.205 70 50 IGIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 218035211 MYIAUYFWLUKKHY-IBGZPJMESA-N 442.471 3.388 70 50 IGIA biogenic COc1cn(CC(=O)Nc2nc(-c3ccc4c(c3)OCCCO4)cs2)c(C)cc1=O 218372511 ROZXTOTYGUSGSF-UHFFFAOYSA-N 427.482 3.089 70 50 IGIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 218185085 LLEYDBCWGYECFA-CQSZACIVSA-N 445.560 3.117 70 50 IGIA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 218435889 GFRRJAZCKOUIKD-APWZRJJASA-N 443.573 3.253 70 50 IGIA COc1cc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc2c1OCO2 218116907 MDGUWZBCBAPGND-SFHVURJKSA-N 449.459 3.283 70 50 IGIA biogenic CSCC[C@@H](CO)NC(=O)c1cnn(-c2ccccc2Br)c1-n1cccc1 218119638 FWWFFILNASCXEW-AWEZNQCLSA-N 449.374 3.269 70 50 IGIA COc1ccc([C@H]2[C@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC 218366217 CIYFOJJZGNHHSS-UXHICEINSA-N 449.511 3.495 70 50 IGIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1cccnc1 217718677 SHKBNWGKQMHGMJ-QHCPKHFHSA-N 426.476 3.293 70 50 IGIA biogenic CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)c1nc2ccccc2n1C 218527861 MVDAQESDJUJWHH-VFNWGFHPSA-N 430.512 3.316 70 50 IGIA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3CCC[C@@H]3[C@@H]2C1=O 217601519 HTVROKSUZNDXQZ-TTYHFUOFSA-N 442.874 3.323 70 50 IGIA COC(=O)CNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3 217676635 JHQBREYYOPSKSS-UHFFFAOYSA-N 427.497 3.351 70 50 IGIA biogenic COc1cc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc2c1OCO2 218117010 MDGUWZBCBAPGND-GOSISDBHSA-N 449.459 3.283 70 50 IGIA biogenic COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217906116 YSXKAGFZRLRGFL-QFIPXVFZSA-N 441.443 3.227 70 50 IGIA biogenic COc1ccc([B-](c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 170155996 SBHACMLNEBBDMC-UHFFFAOYSA-N 439.340 3.098 70 50 IGIA CC(=O)Nc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217619259 VYPGKZXQEUYUTI-QHCPKHFHSA-N 440.459 3.399 70 50 IGIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCCC3)[C@H]21 217634596 BSLZUWKJFOEFIS-QHCPKHFHSA-N 449.507 3.221 70 50 IGIA biogenic COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc(OC)c1O 217991786 UYJMETIDQFJFDR-LBPRGKRZSA-N 440.404 3.173 70 50 IGIA biogenic Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccccc2Cl)CC1 218504560 UGYBFQKVKUQVDV-UHFFFAOYSA-N 445.007 3.048 70 50 IGIA CC[C@H](C)[C@H](NC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O)c1nc2ccccc2[nH]1 218233261 NATJFQFPHWOFRI-QKKBWIMNSA-N 449.511 3.194 70 50 IGIA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC(C)C)[C@H]21 217865549 YPNVFXNMZSTZBP-QFIPXVFZSA-N 437.496 3.123 70 50 IGIA biogenic COC(=O)c1cc(Br)c(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c1 169995739 RGKMJQOXILFSKS-UHFFFAOYSA-N 435.290 3.009 70 50 IGIA O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1cccc(-n2cc(Br)cn2)c1 1875387998 IRSWBDXNKKRDBJ-UHFFFAOYSA-N 440.250 3.480 70 50 IGIA COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc2c1OCO2 218036925 WPKMCCZBDLUNMH-GFCCVEGCSA-N 438.388 3.188 70 50 IGIA biogenic COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2=O)cc1 218486442 JSAWTAQKLBAXEH-FPOVZHCZSA-N 449.511 3.290 70 50 IGIA COCCn1c([C@H](C)NC(=O)COc2ccc3c(C)cc(=O)oc3c2)nc2ccccc21 217858651 ZZXAETBUVHFNGJ-INIZCTEOSA-N 435.480 3.354 70 50 IGIA biogenic O=C(CCn1ccc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 218397631 GGLRDWQAUKDPDC-UHFFFAOYSA-N 449.935 3.357 70 50 IGIA COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217741470 UYMKDCJWLRYZDK-XMMPIXPASA-N 441.487 3.169 70 50 IGIA biogenic Cc1cc(=O)c(O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)o1 217594782 MWWDSKVYPLQVPA-HXUWFJFHSA-N 435.476 3.218 70 50 IGIA biogenic Cc1csc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 217791419 UYYBKMZJUZHNFF-JOCHJYFZSA-N 446.532 3.315 70 50 IGIA biogenic COC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)c1cc2cccc3c2n(c1=O)CCC3 217602933 BFKKTYPKVPKSEM-KRWDZBQOSA-N 431.444 3.455 70 50 IGIA biogenic COC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)c1cc2cccc3c2n(c1=O)CCC3 217603024 BFKKTYPKVPKSEM-QGZVFWFLSA-N 431.444 3.455 70 50 IGIA biogenic CSCC[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2n1C 218395181 BIHHTKSELLJWDS-YJBOKZPZSA-N 426.542 3.125 70 50 IGIA COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c2ccccc2oc1=O 217792756 LIVSNSIKNHSFNZ-OAHLLOKOSA-N 442.420 3.136 70 50 IGIA biogenic CC(C)CCn1cnc2ccc(NC(=O)CCn3cnc4ccccc4c3=O)cc2c1=O 217960837 PMXIJSKZKADLQL-UHFFFAOYSA-N 431.496 3.181 70 50 IGIA biogenic COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc(OC)c1O 217991878 UYJMETIDQFJFDR-GFCCVEGCSA-N 440.404 3.173 70 50 IGIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccccn1 217615411 HIZBNBYUPVHGKW-QHCPKHFHSA-N 426.476 3.293 70 50 IGIA biogenic O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I 95682064 XSLYISNQTJHKMP-UHFFFAOYSA-N 425.994 3.109 70 50 IGIA in-vitro CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1 217795302 NIGKAFULWBVKMN-PMACEKPBSA-N 433.512 3.297 70 50 IGIA biogenic Cc1nc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)ccc2n1CCCN(C)C 218501929 CXNOABYZXLUJCY-MRXNPFEDSA-N 432.528 3.206 70 50 IGIA COc1cc([C@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC(C)=O 218094322 SMSIHMTUPXOQJH-CYBMUJFWSA-N 432.425 3.096 70 50 IGIA biogenic CC(C)C[C@H](NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C 218551270 QIDPTAVWORZQEL-SFHVURJKSA-N 433.512 3.248 70 50 IGIA COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217741556 UYMKDCJWLRYZDK-DEOSSOPVSA-N 441.487 3.169 70 50 IGIA biogenic COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1coc2ccccc2c1=O 217729933 GJVDBDNDWHSXRG-QGZVFWFLSA-N 439.464 3.133 70 50 IGIA biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 217699725 KMVDGLCFSARJAA-SUWCGCSTSA-N 442.302 3.425 70 50 IGIA COCCn1c(CNC(=O)[C@H](CC(C)C)N2Cc3ccccc3C2=O)nc2ccccc21 218132961 YTEXOLVTIKOPRP-QFIPXVFZSA-N 434.540 3.370 70 50 IGIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1cccnc1 217718590 SHKBNWGKQMHGMJ-HSZRJFAPSA-N 426.476 3.293 70 50 IGIA biogenic COCCn1c(CCNC(=O)CC2(n3cccc3)CCSCC2)nc2ccccc21 218567825 HPFSUYPLZZEILL-UHFFFAOYSA-N 426.586 3.456 70 50 IGIA Cc1csc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 217791506 UYYBKMZJUZHNFF-QFIPXVFZSA-N 446.532 3.315 70 50 IGIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3ccccc3n(C)c1=O)CC(=O)O2 217951329 VZIYVOHZLHJZRN-AWEZNQCLSA-N 445.427 3.303 70 50 IGIA biogenic CC(C)C[C@H](NC(=O)CCCCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1 218245249 PPTSINLOBVKPPN-SFHVURJKSA-N 448.527 3.413 70 50 IGIA COCCn1c([C@H](C)NC(=O)c2ccc(-c3nnn(C(C)C)n3)cc2)nc2ccccc21 218176037 NPBMVESHDIJHDA-INIZCTEOSA-N 433.516 3.408 70 50 IGIA CC(C)(C)OC(=O)N1CCN([C@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1 218482244 JSGQVESTUWRBQR-OAHLLOKOSA-N 433.509 3.278 70 50 IGIA C#Cc1cc(OS(=O)(=O)F)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)c1 1875382603 IMQFOCZXGOJQSV-ZDUSSCGKSA-N 433.457 3.038 70 50 IGIA CSCC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1nc2ccccc2n1C 218395100 BIHHTKSELLJWDS-QAPCUYQASA-N 426.542 3.125 70 50 IGIA COc1ccc(CCNC(=O)C[C@@H]2NC(=O)N(c3cccc4ccccc34)C2=O)cc1OC 218526991 GNYAEZMPJWTVOG-IBGZPJMESA-N 447.491 3.031 70 50 IGIA COc1ccc([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCC(C)(C)O4)[nH][nH]c2=O)cc1 218561933 MLLVVILXKDTPHK-IBGZPJMESA-N 435.524 3.413 70 50 IGIA CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)c1nc2ccccc2n1C 218527929 MVDAQESDJUJWHH-BTYIYWSLSA-N 430.512 3.316 70 50 IGIA CSCC[C@H](NC(=O)Cn1ccc2c(NC(C)=O)cccc21)c1nnc2ccccn12 218239038 GBXKHLCWUZHKMQ-SFHVURJKSA-N 436.541 3.253 70 50 IGIA COc1cc2nc(CSCCNC(=O)c3ccc4[nH]ccc4c3)[nH]c(=O)c2cc1OC 218359598 OMXSSJSBGSPSKY-UHFFFAOYSA-N 438.509 3.085 70 50 IGIA CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O)c1nc2ccccc2[nH]1 218454818 VNXLDEXLSCWKGS-JBYOLUDKSA-N 449.511 3.290 70 50 IGIA CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(c2nnc3ccccn23)CC1 218143786 IEMNOEFQQGDBGS-GOSISDBHSA-N 439.589 3.076 70 50 IGIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 218102602 KVDDQBBEFGJLIB-CYBMUJFWSA-N 431.400 3.292 70 50 IGIA biogenic COC(=O)c1cc(Br)c([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1 169995735 NFXWSYPZUPJTAK-UHFFFAOYSA-N 435.290 3.009 70 50 IGIA N#Cc1cc(C(=O)c2cc(F)ccc2OS(=O)(=O)F)cnc1OCc1ccccc1 1875390038 MYABSGRWOWBSRR-UHFFFAOYSA-N 430.388 3.495 70 50 IGIA CC(C)n1c(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nc2ccccc21 217813312 CQPDWWKQRXSCNI-MDKPJZGXSA-N 429.590 3.002 70 50 IGIA biogenic COc1ccc(CCNC(=O)C[C@@H]2NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1OC 218464618 GXHHAKLPNYTXPB-IBGZPJMESA-N 439.512 3.001 70 50 IGIA Cc1nn(C(C)C)c(C)c1NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 218329792 JPNQPSMVUDPMQM-IBGZPJMESA-N 436.516 3.054 70 50 IGIA COc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 218139965 OPSDWZOXWKNXKI-UHFFFAOYSA-N 440.525 3.049 70 50 IGIA C#Cc1cc(OS(=O)(=O)F)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C)c1 1875382602 IMQFOCZXGOJQSV-CYBMUJFWSA-N 433.457 3.038 70 50 IGIA COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)C(C)C 217757392 LZEZEWHZDQVOAX-MXECYCPESA-N 447.528 3.265 70 50 IGIA biogenic COc1ccc([C@H]2[C@@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC 218366077 CIYFOJJZGNHHSS-PMACEKPBSA-N 449.511 3.495 70 50 IGIA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCCC[C@H]3c3cccnc3)C2=O)cc1 217950728 PMLHRJLYXQBEDU-SFTDATJTSA-N 436.512 3.045 70 50 IGIA biogenic COc1ccc2cnn(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(=O)c2c1OC 218244267 CIBBHEVJSUEROT-SFHVURJKSA-N 449.511 3.194 70 50 IGIA CC[C@H](C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2[nH]1 217687483 CNBZNTDRXOGVTK-LKGZUJRASA-N 429.590 3.492 70 50 IGIA biogenic CC(=O)Nc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217619173 VYPGKZXQEUYUTI-HSZRJFAPSA-N 440.459 3.399 70 50 IGIA biogenic COc1ccc(-c2noc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1OC 217902690 WONADYUPQGLGDE-ZWKOTPCHSA-N 428.533 3.067 70 50 IGIA biogenic Cc1nc2sc([C@H](c3ccc(F)c(Br)c3)N3CCOCC3)c(O)n2n1 218308812 WYJFTYSBNSOBBC-ZDUSSCGKSA-N 427.299 3.128 70 50 IGIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc3c(c1)OCCO3)CC(=O)O2 218082682 UGPPWDWVFPZPIS-LJQANCHMSA-N 433.460 3.317 70 50 IGIA biogenic Cc1cc(OC[C@H]2CCCO2)ccc1S(=O)(=O)Nc1cccc(S(=O)(=O)F)c1 2325883224 OGZPJHNPNWDDKM-MRXNPFEDSA-N 429.491 3.012 70 50 IGIA Cc1ccc([C@@H](c2sc3ncnn3c2O)N2CCC(NC(=O)OC(C)(C)C)CC2)o1 218517044 SYEFIPQPXIDGTE-HNNXBMFYSA-N 433.534 3.476 70 50 IGIA COC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)c1cc2ccc(OC)cc2n(C)c1=O 217666991 IJQMJQCZOFRMNE-MRXNPFEDSA-N 435.432 3.054 70 50 IGIA biogenic CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 217668535 ZFXYKRPAKCFLKF-PMACEKPBSA-N 447.539 3.308 70 50 IGIA biogenic O=C(Oc1ccccc1)c1cc(S(=O)(=O)F)c2ccc(S(=O)(=O)F)cc2c1O 100818165 WJUKDBLRUXCXTJ-UHFFFAOYSA-N 428.390 3.081 70 50 IGIA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NCCn1ccc2ccc(Cl)cc21 218169534 PBQXCDYOHSFOFX-UHFFFAOYSA-N 444.944 3.437 70 50 IGIA Cc1ccc([C@H](c2sc3ncnn3c2O)N2CCC(NC(=O)OC(C)(C)C)CC2)o1 218516966 SYEFIPQPXIDGTE-OAHLLOKOSA-N 433.534 3.476 70 50 IGIA CC(C)(C)OC(=O)N1CCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1 218482184 JSGQVESTUWRBQR-HNNXBMFYSA-N 433.509 3.278 70 50 IGIA COc1ccc([C@@H]2[C@@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC 218366143 CIYFOJJZGNHHSS-VQTJNVASSA-N 449.511 3.495 70 50 IGIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3ccccc3n(C)c1=O)CC(=O)O2 217951245 VZIYVOHZLHJZRN-CQSZACIVSA-N 445.427 3.303 70 50 IGIA biogenic COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O 218182961 MWBBRYHBIFNWIY-OAHLLOKOSA-N 449.887 3.408 70 50 IGIA COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217906043 YSXKAGFZRLRGFL-JOCHJYFZSA-N 441.443 3.227 70 50 IGIA biogenic COc1cn(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)cc1=O 218227620 YVDXNGKMNFYZGJ-UHFFFAOYSA-N 431.536 3.099 70 50 IGIA CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 218185157 LLEYDBCWGYECFA-AWEZNQCLSA-N 445.560 3.117 70 50 IGIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 218102515 KVDDQBBEFGJLIB-ZDUSSCGKSA-N 431.400 3.292 70 50 IGIA biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 218435982 GFRRJAZCKOUIKD-LPHOPBHVSA-N 443.573 3.253 70 50 IGIA O=C(NCCCCCc1nnc2ccccn12)[C@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1 218281583 CCPPRRSVIYCZKA-AWEZNQCLSA-N 445.445 3.029 70 50 IGIA COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O 217815782 DYSYOZMNZDWXDI-QGZVFWFLSA-N 431.485 3.044 70 50 IGIA biogenic O=c1[nH]c(-c2ccc(S(=O)(=O)Cl)cc2)c(-c2ccc(S(=O)(=O)Cl)cc2)o1 101015146 KSBMLDOFKJIYMA-UHFFFAOYSA-N 434.278 3.157 70 50 IGIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccnn2C)CC(=O)O4)cc1O 217670991 TVMDIEJYMBRMKM-GFCCVEGCSA-N 434.404 3.054 70 50 IGIA biogenic COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc2c1OCO2 218036841 WPKMCCZBDLUNMH-LBPRGKRZSA-N 438.388 3.188 70 50 IGIA biogenic COc1ccccc1[C@H](CC(N)=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218525351 ITSNMMWYENNCID-SFHVURJKSA-N 435.524 3.413 70 50 IGIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccnn2C)CC(=O)O4)cc1O 217671082 TVMDIEJYMBRMKM-LBPRGKRZSA-N 434.404 3.054 70 50 IGIA biogenic COc1cn(CC(=O)Nc2ccc3c(c2)nc(CCc2ccccc2)n3C)c(C)cc1=O 218209841 PQHVVXDPKKVIOZ-UHFFFAOYSA-N 430.508 3.476 70 50 IGIA COc1ccc(CCc2nc(NC(=O)C3(c4ccccc4)CCOCC3)n[nH]2)cc1OC 218350330 VGZRGCKFPPWXTJ-UHFFFAOYSA-N 436.512 3.294 70 50 IGIA Cc1cc(=O)c(O)c([C@H](CC(N)=O)c2cccc(OCCc3ccc4c(c3)CCO4)c2)o1 217696299 JQKBYKATIRCQHS-HXUWFJFHSA-N 435.476 3.218 70 50 IGIA biogenic COCCn1c(CNC(=O)CCc2cc3c(C)cc(=O)oc3cc2OC)nc2ccccc21 217903325 WMWSMVIOQPLIIY-UHFFFAOYSA-N 449.507 3.355 70 50 IGIA biogenic COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O 217815875 DYSYOZMNZDWXDI-KRWDZBQOSA-N 431.485 3.044 70 50 IGIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCC1CCOCC1 217637281 FFIXPQNQUJMUFL-QHCPKHFHSA-N 433.508 3.124 70 50 IGIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC(C)C)[C@@H]21 217865592 YPNVFXNMZSTZBP-JOCHJYFZSA-N 437.496 3.123 70 50 IGIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCC1CCOCC1 217637198 FFIXPQNQUJMUFL-HSZRJFAPSA-N 433.508 3.124 70 50 IGIA biogenic COc1ccc(CNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217763149 KXPYIQDGCSBZDB-HSZRJFAPSA-N 427.460 3.126 70 50 IGIA biogenic O=C(NCCCCCc1nnc2ccccn12)[C@@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1 218281507 CCPPRRSVIYCZKA-CQSZACIVSA-N 445.445 3.029 70 50 IGIA CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2n1C 217804044 XTVHJBJJQSFQLZ-UHMOLFJZSA-N 429.590 3.112 70 50 IGIA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 218035296 MYIAUYFWLUKKHY-LJQANCHMSA-N 442.471 3.388 70 50 IGIA biogenic COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1oc(CN2CCCCC2)cc(=O)c1O 217684992 QHDHCYBTISWHLB-IBGZPJMESA-N 425.481 3.454 70 50 IGIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cnn(C)c2C)CC(=O)O4)cc1O 217883519 CSENZAGNRKWIAZ-CYBMUJFWSA-N 448.431 3.363 70 50 IGIA biogenic C[C@@H](CCc1ccccc1)NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 217641822 YCNIMDFZAXFRJE-JTSKRJEESA-N 432.524 3.158 70 50 IGIA biogenic COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1coc2ccccc2c1=O 217729857 GJVDBDNDWHSXRG-KRWDZBQOSA-N 439.464 3.133 70 50 IGIA biogenic COC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)c1cc2ccc(OC)cc2n(C)c1=O 217666904 IJQMJQCZOFRMNE-INIZCTEOSA-N 435.432 3.054 70 50 IGIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCCC3)[C@@H]21 217634692 BSLZUWKJFOEFIS-HSZRJFAPSA-N 449.507 3.221 70 50 IGIA biogenic CSCC[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 218425185 ZLEGMTFUEGZLHY-IBGZPJMESA-N 435.553 3.284 70 50 IGIA COc1cc2c(cc1OC)CN(Cc1oc(CN3CCCCCC3)cc(=O)c1O)CC2 217633437 GLMMVASEOPLBIZ-UHFFFAOYSA-N 428.529 3.297 70 50 IGIA biogenic COC(=O)C(C(=S)/N=C/N(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 409415934 YAOVZKZPGXQTTG-LGUFXXKBSA-N 448.528 3.243 70 50 IGIA C[C@H](CCc1ccccc1)NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 217641740 YCNIMDFZAXFRJE-VGSWGCGISA-N 432.524 3.158 70 50 IGIA biogenic Cc1cc(OC[C@@H]2CCCO2)ccc1S(=O)(=O)Nc1cccc(S(=O)(=O)F)c1 2325883223 OGZPJHNPNWDDKM-INIZCTEOSA-N 429.491 3.012 70 50 IGIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc3c(c1)OCCO3)CC(=O)O2 218082591 UGPPWDWVFPZPIS-IBGZPJMESA-N 433.460 3.317 70 50 IGIA biogenic COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O 217799674 FGVIFFMCOMNUKL-GOSISDBHSA-N 431.485 3.044 70 50 IGIA biogenic COc1cc([C@@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC(C)=O 218094241 SMSIHMTUPXOQJH-ZDUSSCGKSA-N 432.425 3.096 70 50 IGIA biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 217699807 KMVDGLCFSARJAA-KCXPTXFHSA-N 442.302 3.425 70 50 IGIA CC[C@H](C)[C@H](NC(=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1nc2ccccc2[nH]1 218220114 SYDACWUKSPDYOF-OWZDWXTDSA-N 443.573 3.253 70 50 IGIA Cc1c(C(=O)N[C@@H]2CC[C@H](CS(=O)(=O)F)C2)nnn1-c1ccc(-c2ccccc2)cc1 2325887690 WDZASEVXEIVFEV-QFBILLFUSA-N 442.516 3.441 70 50 IGIA