smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)Cn1ccc2c(NC(=O)CC[C@@H]3NC(=O)N(CCc4ccccc4)C3=O)cccc21 218342967 AHGTYOZEFPEMFG-QFIPXVFZSA-N 446.551 4.179 70 50 IIIA CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 218354323 SKTXFCLGWQPUEU-UWJYYQICSA-N 438.959 4.468 70 50 IIIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2)o1 217687330 GHMQNFXABHPMSU-HXUWFJFHSA-N 428.488 4.242 70 50 IIIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccco1 217702916 PILNPBVIJNSFLG-DEOSSOPVSA-N 443.503 4.271 70 50 IIIA biogenic COC(=O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 218101914 ZBRHFMLCCLFUMT-HNNXBMFYSA-N 431.400 4.067 70 50 IIIA biogenic O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217622903 JDGLLFLXLWRZJF-SFHVURJKSA-N 442.423 4.378 70 50 IIIA biogenic COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c1C2 218568153 QUSUARBEDWVNPN-IBGZPJMESA-N 445.523 4.392 70 50 IIIA COCCn1c([C@H](C)NC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)nc2ccccc21 218337869 JLRHOCSTKFAZIP-LBPRGKRZSA-N 431.418 4.069 70 50 IIIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccs2)CC(=O)O4)cc1O 217618492 FTRRSKAOACYDOP-LBPRGKRZSA-N 436.441 4.382 70 50 IIIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1 217632118 GYPQYONKOUAURW-DEOSSOPVSA-N 436.471 4.312 70 50 IIIA biogenic COC(=O)C[C@@H](c1ccccc1OCc1ccccn1)c1c(O)c2ccccc2oc1=O 217629666 LDXWWIIFNVUEBI-IBGZPJMESA-N 431.444 4.168 70 50 IIIA biogenic O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387430 IFXBLIKNTOYVET-KRWDZBQOSA-N 447.315 4.190 70 50 IIIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(OC(F)(F)F)cc1)CC(=O)O2 217961670 WJXJWOYFUFBXNF-ZDUSSCGKSA-N 448.349 4.349 70 50 IIIA biogenic Cc1nc2sc([C@H](c3ccc(Br)cc3F)N3CCCCC3)c(O)n2n1 218490180 OPMBWBADZYIHKL-AWEZNQCLSA-N 425.327 4.282 70 50 IIIA CC(C)[C@H](CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1 218244765 YGDXEJHDGFFAEW-RXVVDRJESA-N 441.959 4.117 70 50 IIIA Cn1c(CCCNC(=O)c2cnc3ccc(OC(F)(F)F)cc3c2O)nc2ccccc21 218557751 PKZMUKIBELFUBL-UHFFFAOYSA-N 444.413 4.088 70 50 IIIA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1 217842955 AHMRJQSSDKKCSQ-KRWDZBQOSA-N 430.412 4.321 70 50 IIIA biogenic COC(=O)C(CC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 101362243 PBVIEJVBQBDHGP-UHFFFAOYSA-N 448.499 4.058 70 50 IIIA O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OS(=O)(=O)F)cc1 1875388351 XXNCBNARKPSLAC-UHFFFAOYSA-N 426.775 4.274 70 50 IIIA Cc1cc(C)nc(N2CCC[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 218613705 ZMAOIWQQHPNWSP-FPOVZHCZSA-N 434.588 4.100 70 50 IIIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cc(Cl)ccc1O 217902488 LYXULFAAVFOYGI-JOCHJYFZSA-N 447.878 4.189 70 50 IIIA biogenic CC(C)[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 218258912 VNEBZFLTGZIZGT-DEOSSOPVSA-N 445.567 4.357 70 50 IIIA O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387431 IFXBLIKNTOYVET-QGZVFWFLSA-N 447.315 4.190 70 50 IIIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccccc2)CC(=O)O4)cc1O 217767273 CLPBXNVDMGVFLQ-HNNXBMFYSA-N 430.412 4.321 70 50 IIIA biogenic COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)CC(C)C)o1 217594465 AMHUJOGYFBHJHJ-INIZCTEOSA-N 438.524 4.078 70 50 IIIA biogenic CC(C)[C@H](NC(=O)c1ccc(Cl)cc1-n1cnnn1)c1nc2ccccc2n1C(C)C 218252809 YUELZZWCFGAVCW-FQEVSTJZSA-N 437.935 4.373 70 50 IIIA COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217874148 ABBKXMWUHVRDKA-MRXNPFEDSA-N 430.412 4.321 70 50 IIIA biogenic O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387444 IKJDBYYEZZZUCO-KRWDZBQOSA-N 447.315 4.190 70 50 IIIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1nccs1 217686349 CCNBYBGRCIVDDP-OAQYLSRUSA-N 446.532 4.457 70 50 IIIA biogenic CCOC(=O)C(Br)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100165403 DYZCMZIYGNZTCI-UHFFFAOYSA-N 427.278 4.068 70 50 IIIA O=S(=O)(F)[C@H]1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c3ccccc3n2)C1 1776003400 NDONLBXWKFDQPR-AWEZNQCLSA-N 425.407 4.194 70 50 IIIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218035612 DXSNVWIOLVNEJP-QFIPXVFZSA-N 433.504 4.333 70 50 IIIA biogenic CC(C)C[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 218255719 KNOPQUJAKVPTPZ-QFIPXVFZSA-N 446.555 4.132 70 50 IIIA COc1ccc2[nH]c3c(c2c1)CCN([C@@H](c1ccccc1)c1sc2nc(C)nn2c1O)C3 218418929 UGVIKVLWZZFLLR-NRFANRHFSA-N 445.548 4.442 70 50 IIIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccs2)CC(=O)O4)cc1O 217618418 FTRRSKAOACYDOP-GFCCVEGCSA-N 436.441 4.382 70 50 IIIA biogenic COc1cccc2c1CCc1c(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)n[nH]c1-2 218608156 DZQHIZVTZGJGFD-NRFANRHFSA-N 429.524 4.198 70 50 IIIA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2)o1 217687396 GHMQNFXABHPMSU-FQEVSTJZSA-N 428.488 4.242 70 50 IIIA biogenic Cc1cc(C)nc(N2CCC[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 218613794 ZMAOIWQQHPNWSP-CTNGQTDRSA-N 434.588 4.100 70 50 IIIA COC(=O)C[C@H](c1ccsc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218194213 HFLNKVHKANMUGX-QGZVFWFLSA-N 426.538 4.154 70 50 IIIA COC(=O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217996455 OGLYFVWRFOPZRW-OAHLLOKOSA-N 431.400 4.067 70 50 IIIA biogenic CC(C)Cn1ccc2cc(NC(=O)CC[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)ccc21 218303872 YRIXFETUUQWUAS-NRFANRHFSA-N 432.524 4.137 70 50 IIIA COc1ccc([C@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccc2O)cc1 217948393 YWUOGJVVCZHSCS-DEOSSOPVSA-N 431.492 4.386 70 50 IIIA biogenic COc1ccc2[nH]c3c(c2c1)CCN([C@H](c1ccc(C)o1)c1sc2nc(C)nn2c1O)C3 218069860 WUUVDYRMKXPXQJ-HXUWFJFHSA-N 449.536 4.344 70 50 IIIA biogenic CC(C)[C@@H](CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1 218244706 YGDXEJHDGFFAEW-NQIIRXRSSA-N 441.959 4.117 70 50 IIIA O=S(=O)(F)[C@@H]1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c3ccccc3n2)C1 1776003401 NDONLBXWKFDQPR-CQSZACIVSA-N 425.407 4.194 70 50 IIIA C[C@H](Cc1ccccc1C(F)(F)F)N(C)C(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875387870 BNYYJZSXDZDLCM-GFCCVEGCSA-N 434.411 4.393 70 50 IIIA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1O 217931907 RSEXLCKHBSINEK-OAHLLOKOSA-N 446.411 4.026 70 50 IIIA biogenic CCCCc1nc(C)sc1C(=O)NC1CCN(Cc2ccc(OC)c(OC)c2)CC1 218127310 RSBLOZBJZNHNRJ-UHFFFAOYSA-N 431.602 4.206 70 50 IIIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCC1=CCCCC1 217617314 WGQKYEXMXCGFOV-DEOSSOPVSA-N 429.520 4.198 70 50 IIIA biogenic CC(C)[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 218275454 SXVSQWCLFPZTNM-QHCPKHFHSA-N 431.540 4.231 70 50 IIIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1 217826961 SFSUHWMCXSZLSH-DEOSSOPVSA-N 440.503 4.396 70 50 IIIA biogenic O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2cc3c(cc2O1)OCO3 218097410 DAENTMHZMOKDOM-IBGZPJMESA-N 430.456 4.413 70 50 IIIA biogenic CC[C@H](C)[C@H](NC(=O)c1cn(CCOC)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 218315197 NGAWRCOVWGZYQG-AOMKIAJQSA-N 432.524 4.041 70 50 IIIA COc1ccc2[nH]c3c(c2c1)CCN([C@H](c1ccccc1)c1sc2nc(C)nn2c1O)C3 218418857 UGVIKVLWZZFLLR-OAQYLSRUSA-N 445.548 4.442 70 50 IIIA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218035688 DXSNVWIOLVNEJP-JOCHJYFZSA-N 433.504 4.333 70 50 IIIA biogenic O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387445 IKJDBYYEZZZUCO-QGZVFWFLSA-N 447.315 4.190 70 50 IIIA CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 218442355 PLVYCSPASCMJJU-VPKVUBIPSA-N 436.556 4.038 70 50 IIIA Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1ccc(OC(F)(F)F)cc1 217682927 DQZGUVLFYWXYJF-OXJNMPFZSA-N 436.478 4.074 70 50 IIIA biogenic CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 218442426 PLVYCSPASCMJJU-REDKUUPNSA-N 436.556 4.038 70 50 IIIA C[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OCc2ccccc2)C1 257373197 QGKRRFLQHRMSAL-UHFFFAOYSA-N 437.512 4.027 70 50 IIIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccccc2)CC(=O)O4)cc1O 217767200 CLPBXNVDMGVFLQ-OAHLLOKOSA-N 430.412 4.321 70 50 IIIA biogenic COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c1C2 218509590 BBLGFTAMNVMXFH-FQEVSTJZSA-N 431.496 4.002 70 50 IIIA COc1ccc(-c2cc(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)[nH]n2)cc1OC 218241710 AWPXRBCZKFFHFP-QFIPXVFZSA-N 433.512 4.108 70 50 IIIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1c(F)cccc1Cl)CC(=O)O2 218601299 UBQVMRZXZOZHSM-MRXNPFEDSA-N 427.859 4.339 70 50 IIIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCC1=CCCCC1 217617224 WGQKYEXMXCGFOV-XMMPIXPASA-N 429.520 4.198 70 50 IIIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(OCC(C)C)cc1)CC(=O)O2 218023829 OQEKRUFAUBUDAE-KRWDZBQOSA-N 436.460 4.485 70 50 IIIA biogenic CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 218406252 HRJWMTIRLAQGTP-AWEZNQCLSA-N 441.524 4.293 70 50 IIIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2cc[nH]c2c1 217632034 GYPQYONKOUAURW-XMMPIXPASA-N 436.471 4.312 70 50 IIIA biogenic CCCN(Cc1ccc(OS(=O)(=O)F)cc1)Cc1nnc(-c2ccccc2Cl)o1 1875387834 ZQDPWUJXSPSAQR-UHFFFAOYSA-N 439.896 4.395 70 50 IIIA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccc2O)cc1 217948317 YWUOGJVVCZHSCS-XMMPIXPASA-N 431.492 4.386 70 50 IIIA biogenic COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)CC(C)C)o1 217594378 AMHUJOGYFBHJHJ-MRXNPFEDSA-N 438.524 4.078 70 50 IIIA biogenic CC[C@H](C)[C@H](NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 218209516 JEQOZEVYYYSSOP-XDHUDOTRSA-N 445.567 4.375 70 50 IIIA CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 218354226 SKTXFCLGWQPUEU-UTKZUKDTSA-N 438.959 4.468 70 50 IIIA O=C1CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1 104184457 UYYNNGTXSABRKB-UHFFFAOYSA-N 435.463 4.116 70 50 IIIA COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)n(C)n2)cc1 218155934 ILXYCZWRGZXBJM-IBGZPJMESA-N 449.580 4.207 70 50 IIIA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1 217843023 AHMRJQSSDKKCSQ-QGZVFWFLSA-N 430.412 4.321 70 50 IIIA biogenic CC(C)C[C@@H](C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C)N1Cc2ccccc2C1=O 218341909 CGUKTVIHRGGZEK-GOTSBHOMSA-N 432.568 4.457 70 50 IIIA CCSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 100703643 XYECSPMPYZPPSK-UHFFFAOYSA-N 430.513 4.263 70 50 IIIA COCCn1c([C@H](C)NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc2ccccc21 218331620 APJOARBOLNUMKV-SFHVURJKSA-N 444.539 4.324 70 50 IIIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(OC(F)(F)F)cc1)CC(=O)O2 217961741 WJXJWOYFUFBXNF-CYBMUJFWSA-N 448.349 4.349 70 50 IIIA biogenic COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1nc2ccccc2n1C(C)C 217805263 ORTKARXXAIBINE-UHFFFAOYSA-N 447.535 4.332 70 50 IIIA biogenic COc1ccc(Cc2nc(NC(=O)c3sc(-c4ccc(OC)cc4)nc3C)n[nH]2)cc1 218506009 JWAWCATYOSECCB-UHFFFAOYSA-N 435.509 4.097 70 50 IIIA Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@H](c2nc3ccccc3n2C(C)C)C(C)C)[nH]n1 218131144 XSJPQBGMMANWCP-QFIPXVFZSA-N 433.560 4.485 70 50 IIIA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217842527 ONLWJYIOTOFODR-HNNXBMFYSA-N 444.395 4.041 70 50 IIIA biogenic COc1ccc2[nH]c3c(c2c1)CCN([C@@H](c1ccc(C)o1)c1sc2nc(C)nn2c1O)C3 218069956 WUUVDYRMKXPXQJ-FQEVSTJZSA-N 449.536 4.344 70 50 IIIA biogenic CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1ccc(OS(=O)(=O)F)cc1 1875387411 GTFFNHDAJFOASZ-UHFFFAOYSA-N 449.331 4.437 70 50 IIIA COC(=O)C[C@H](c1ccccc1OCc1ccccn1)c1c(O)c2ccccc2oc1=O 217629587 LDXWWIIFNVUEBI-LJQANCHMSA-N 431.444 4.168 70 50 IIIA biogenic CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 218406171 HRJWMTIRLAQGTP-CQSZACIVSA-N 441.524 4.293 70 50 IIIA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCc2c([nH]c3ccccc23)C1 217860602 QJTIRAVDXUXMRQ-UHFFFAOYSA-N 440.528 4.191 70 50 IIIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2ncccc12 217727934 QEXRBGUOJTVSMX-RUZDIDTESA-N 448.482 4.378 70 50 IIIA biogenic CC(C)[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 218251082 SLVVUWWUKXCBBD-QHCPKHFHSA-N 446.555 4.016 70 50 IIIA CC(C)Cn1ccc2c(NC(=O)CC[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)cccc21 218304804 BCCIZYGXJAVXNM-NRFANRHFSA-N 432.524 4.137 70 50 IIIA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](c1nc2ccccc2n1C)C(C)C 217712039 ZRVBOCIRLBDMHJ-VWLOTQADSA-N 447.535 4.443 70 50 IIIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nccs1 217686426 CCNBYBGRCIVDDP-NRFANRHFSA-N 446.532 4.457 70 50 IIIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2ncccc12 217728026 QEXRBGUOJTVSMX-VWLOTQADSA-N 448.482 4.378 70 50 IIIA biogenic COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@H](CO)c1ccccc1 217856168 JOVNQKSSMBTNKV-HSZRJFAPSA-N 443.499 4.251 70 50 IIIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1 217773099 HRMZAQQBCGCPQS-SFHVURJKSA-N 434.517 4.304 70 50 IIIA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1c(F)cccc1Cl)CC(=O)O2 218601220 UBQVMRZXZOZHSM-INIZCTEOSA-N 427.859 4.339 70 50 IIIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1 217773024 HRMZAQQBCGCPQS-GOSISDBHSA-N 434.517 4.304 70 50 IIIA biogenic COc1ccc(CNc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc1 218385397 WKDSYIHDYDSFRO-UHFFFAOYSA-N 436.581 4.158 70 50 IIIA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1O 217931826 RSEXLCKHBSINEK-HNNXBMFYSA-N 446.411 4.026 70 50 IIIA biogenic O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2cc3c(cc2O1)OCO3 218097477 DAENTMHZMOKDOM-LJQANCHMSA-N 430.456 4.413 70 50 IIIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(OCC(C)C)cc1)CC(=O)O2 218023921 OQEKRUFAUBUDAE-QGZVFWFLSA-N 436.460 4.485 70 50 IIIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(O)c2)CC(=O)O4)cc1O 217639720 HKMICCMLDQEJQG-HNNXBMFYSA-N 446.411 4.026 70 50 IIIA biogenic COC(=O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21 218101830 ZBRHFMLCCLFUMT-OAHLLOKOSA-N 431.400 4.067 70 50 IIIA biogenic Cc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)o1 217770684 VWDMZZCRVUIMQC-SFHVURJKSA-N 432.476 4.143 70 50 IIIA biogenic C[C@@H](Cc1ccccc1C(F)(F)F)N(C)C(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875387871 BNYYJZSXDZDLCM-LBPRGKRZSA-N 434.411 4.393 70 50 IIIA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c1C2 218610289 JDTMCDFRVVHFGF-NRFANRHFSA-N 445.523 4.012 70 50 IIIA COc1cccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)c1 217794484 IWZVNKLCKLMYEV-RIYZIHGNSA-N 425.481 4.296 70 50 IIIA biogenic COC(=O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217996539 OGLYFVWRFOPZRW-HNNXBMFYSA-N 431.400 4.067 70 50 IIIA biogenic O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217842613 ONLWJYIOTOFODR-OAHLLOKOSA-N 444.395 4.041 70 50 IIIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(O)c2)CC(=O)O4)cc1O 217639627 HKMICCMLDQEJQG-OAHLLOKOSA-N 446.411 4.026 70 50 IIIA biogenic Cc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)o1 217770771 VWDMZZCRVUIMQC-GOSISDBHSA-N 432.476 4.143 70 50 IIIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccco1 217702834 PILNPBVIJNSFLG-XMMPIXPASA-N 443.503 4.271 70 50 IIIA biogenic Cc1nc2sc([C@@H](c3ccc(Br)cc3F)N3CCCCC3)c(O)n2n1 218490247 OPMBWBADZYIHKL-CQSZACIVSA-N 425.327 4.282 70 50 IIIA CC(C)c1csc(CCNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)n1 218308220 BWEULOINKUWZMJ-UHFFFAOYSA-N 438.578 4.132 70 50 IIIA COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)cc1 218559998 DZQFAMVAMLDOKD-QHCPKHFHSA-N 431.540 4.336 70 50 IIIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccnc1 217826868 SFSUHWMCXSZLSH-XMMPIXPASA-N 440.503 4.396 70 50 IIIA biogenic COC(=O)C[C@@H](c1ccsc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218194274 HFLNKVHKANMUGX-KRWDZBQOSA-N 426.538 4.154 70 50 IIIA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 217622986 JDGLLFLXLWRZJF-GOSISDBHSA-N 442.423 4.378 70 50 IIIA biogenic COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc(C(C)=O)c1)C(=O)OC2 217722154 VUFGLNZLBXSYGA-RIYZIHGNSA-N 437.492 4.490 70 50 IIIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cc(Cl)ccc1O 217902558 LYXULFAAVFOYGI-QFIPXVFZSA-N 447.878 4.189 70 50 IIIA biogenic Cc1nc(-c2ccc(S(=O)(=O)Cl)cc2)c(-c2ccc(S(=O)(=O)Cl)cc2)o1 100661603 FIRWMVTUTOVUMQ-UHFFFAOYSA-N 432.306 4.172 70 50 IIIA COC(=O)[C@H](CCSC)NC(=O)c1sc(-c2c(Cl)cccc2Cl)nc1C 218266328 VNGXNXBMKIDZQY-LBPRGKRZSA-N 433.382 4.450 70 50 IIIA COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217874104 ABBKXMWUHVRDKA-INIZCTEOSA-N 430.412 4.321 70 50 IIIA biogenic