smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](NC(=O)[C@@H]1SCCc2ccccc21)c1ccccc1-n1cccn1 159507624 VFDROUDSULQLHS-FOIQADDNSA-N 363.486 4.080 70 50 FIIA Cc1ccccc1CSCC(=O)N[C@H](C)c1cnn(-c2ccccc2)c1 217504994 QGVUUWOOPDUZGV-QGZVFWFLSA-N 365.502 4.291 70 50 FIIA Cc1nc2sc([C@@H](c3ccccc3)N(C)C3CCCCC3)c(O)n2n1 218297679 MWGXLXTZEFROFL-MRXNPFEDSA-N 356.495 4.159 70 50 FIIA COCc1ccc([C@@H]2CCCN2C(=O)c2cc(C3CCCCC3)n[nH]2)o1 161210892 IZZJVEBAAINMRO-SFHVURJKSA-N 357.454 4.174 70 50 FIIA COc1cccc(COc2cccc(NCc3noc(C4CC4)n3)c2C)c1 159696862 YRCWVSSXHJTOJW-UHFFFAOYSA-N 365.433 4.455 70 50 FIIA Cc1nc(CN(C)C(=O)c2ccc(CN3CCCCCC3)cc2)cs1 217172524 VBJXCPXPZPVMKP-UHFFFAOYSA-N 357.523 4.100 70 50 FIIA Cc1ccccc1-c1cccc(CN2CCCn3nc([C@@H](C)O)cc3C2)c1 218097111 FXTWXJFBDREBTL-GOSISDBHSA-N 361.489 4.318 70 50 FIIA Cn1cnc(-c2ccc(NC(=O)N3CCC[C@H](C(C)(C)C)CC3)cc2)n1 161171942 UWPGIPYPBXGOIR-INIZCTEOSA-N 355.486 4.162 70 50 FIIA Cc1nc(CNC(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)c(C)s1 159638708 CWYMYPRQJILIAV-VIFPVBQESA-N 373.400 4.219 70 50 FIIA Cc1noc(C)c1[C@@H]1CCCN1C(=O)CCCc1c[nH]c2ccccc12 218521529 FAGGOVYZZXAVOA-IBGZPJMESA-N 351.450 4.459 70 50 FIIA COc1ccccc1CN(Cc1ccccc1C)C(=O)[C@H]1CCC[C@H](O)C1 218682061 CZTQTWJTAVTTCL-RXVVDRJESA-N 367.489 4.084 70 50 FIIA CCC1(CC)CCCN(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CC1 1875382522 FEDJUVKYHJWCLC-UHFFFAOYSA-N 372.462 4.104 70 50 FIIA Cc1nc(-c2cccc(NC(=O)N[C@@H]3CCCc4cc(F)ccc43)c2)no1 160262818 CITKOIUYKZUIJT-GOSISDBHSA-N 366.396 4.383 70 50 FIIA CCCOc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 217013074 GGTXICUHAVEJIZ-UHFFFAOYSA-N 368.477 4.201 70 50 FIIA CCC(CC)n1ncc(C(=O)N[C@@H]2CCOc3c(Cl)cccc32)c1C 160935923 QRMYNHVZMVMONP-QGZVFWFLSA-N 361.873 4.460 70 50 FIIA Cc1cccc(-c2ccccc2C(=O)N2CCC[C@H](c3nc(C)n[nH]3)C2)c1 217639980 RQEVCYOGKHZOOP-SFHVURJKSA-N 360.461 4.108 70 50 FIIA CC(C)n1c(CCNC(=O)c2cc3ccccc3n2C)nc2ccccc21 218472772 JHTUAOKBZRYDII-UHFFFAOYSA-N 360.461 4.081 70 50 FIIA Cc1cccc(-c2ccccc2C(=O)NCCc2noc(C3CCC3)n2)c1 217214750 BIBUBXGLDUJPIC-UHFFFAOYSA-N 361.445 4.285 70 50 FIIA O=C1C[C@H](c2ccc(F)c(F)c2)c2c(ccc3c(=O)c(Cl)coc23)O1 218237168 USNAKDYZKHFBHV-SNVBAGLBSA-N 362.715 4.166 70 50 FIIA CC(=O)c1ccc2c(c1O)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)O2 218310198 HWOIQMQJWSMDHK-GFCCVEGCSA-N 351.185 4.343 70 50 FIIA COc1cc2c(c(OC)c1OC)[C@H](c1cccc3ccccc13)CC(=O)O2 218080616 UZWRMYADSILAMG-INIZCTEOSA-N 364.397 4.307 70 50 FIIA biogenic Cc1nc(-c2cccc(NC(=O)N[C@H]3CCCc4cc(F)ccc43)c2)no1 160262952 CITKOIUYKZUIJT-SFHVURJKSA-N 366.396 4.383 70 50 FIIA Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12 170153446 XHMKFCAQQGBIPZ-QHCPKHFHSA-N 353.274 4.129 70 50 FIIA CCn1nc(C)cc1C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 217704955 ISHQNYYSFNCVCE-KRWDZBQOSA-N 353.466 4.168 70 50 FIIA CCSc1nc(CC(=O)N(C)Cc2cc(-c3ccccc3)on2)cs1 217069154 SUJVKLDFOZZXAQ-UHFFFAOYSA-N 373.503 4.111 70 50 FIIA CC(C)Cn1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 218511215 ANRLQPBUTONLOJ-UHFFFAOYSA-N 373.456 4.402 70 50 FIIA C[C@@H](c1ccncc1)N(C)C(=O)Cc1ccc2c(c1)c1ccccc1n2C 216932629 BJBZKTSSTQYLBJ-INIZCTEOSA-N 357.457 4.489 70 50 FIIA Cc1ccc(Cc2nc(C(=O)N[C@H]3CCOC4(CCCC4)C3)cs2)cc1 160633822 FNJTXLGFLAUBAH-KRWDZBQOSA-N 370.518 4.264 70 50 FIIA CC(C)c1nc(CCN(C)C(=O)c2ccccc2-c2ccccc2F)no1 218535678 NKZJPXQMSIKWGR-UHFFFAOYSA-N 367.424 4.314 70 50 FIIA COc1ccccc1[C@@H](Nc1nc(C(C)(C)C)ns1)c1ccccn1 160151535 OAAGURQJBUAWDR-MRXNPFEDSA-N 354.479 4.441 70 50 FIIA Cc1ccccc1[C@H]1CCCN(C(=O)c2ccc(SCCO)cc2)C1 217849664 RJHDIUPPBZLMSH-SFHVURJKSA-N 355.503 4.099 70 50 FIIA CCCCSCc1cc(C(=O)N2CCC[C@@H](c3cc[nH]n3)C2)oc1C 218312309 DJOJWSRSIIMNPK-OAHLLOKOSA-N 361.511 4.364 70 50 FIIA O=C(Nc1ccc(NC2CCC3(CC2)OCCO3)cc1)N1CCCCCC1 161162758 OIKLMOMKZIQIRL-UHFFFAOYSA-N 373.497 4.192 70 50 FIIA Cc1ccc(Cc2nc(C(=O)N[C@@H]3CCOC4(CCCC4)C3)cs2)cc1 160633687 FNJTXLGFLAUBAH-QGZVFWFLSA-N 370.518 4.264 70 50 FIIA CCC(CC)n1ncc(C(=O)N[C@H]2CCOc3c(Cl)cccc32)c1C 160936010 QRMYNHVZMVMONP-KRWDZBQOSA-N 361.873 4.460 70 50 FIIA CCCN(CCC)C(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12 95698153 FCDATLYKAOSLEX-UHFFFAOYSA-N 368.886 4.421 70 50 FIIA O=C(NCCc1nc(C2CCCCC2)cs1)[C@H]1OCCc2ccccc21 159721438 QFRGDQPAIQTTEN-FQEVSTJZSA-N 370.518 4.164 70 50 FIIA O[C@H](c1ccccc1)c1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2 217434117 OHGFAMYZQRJZIJ-LJQANCHMSA-N 373.909 4.086 70 50 FIIA CCOCCOc1ccccc1C(=O)N1CCC[C@@H](c2ccccc2)C1 216949424 HARLNEVDXYUIKZ-LJQANCHMSA-N 353.462 4.122 70 50 FIIA Cc1nc(-c2ccncc2)sc1C(=O)NCCSc1ccccc1 218207882 SEESONKRXBMFTE-UHFFFAOYSA-N 355.488 4.036 70 50 FIIA CC(C)[C@H](NC(=O)CCCn1cccn1)c1nc2ccccc2n1C(C)C 218318123 RKXVDKSNFIHCAC-FQEVSTJZSA-N 367.497 4.107 70 50 FIIA Cc1sc(-n2cccc2)nc1C(=O)N1CCCC[C@H]1c1cccnc1 218117821 ACWMNACSXZXLKV-INIZCTEOSA-N 352.463 4.005 70 50 FIIA biogenic CNc1nc(C(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cs1 217909744 XWIIBBXUFJMCRR-CQSZACIVSA-N 357.479 4.141 70 50 FIIA CNc1nc(C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cs1 217909816 XWIIBBXUFJMCRR-AWEZNQCLSA-N 357.479 4.141 70 50 FIIA O=C(N[C@H]1CCOC2(CCCCC2)C1)c1cnc(-c2ccsc2)s1 160633410 FGWOYVJEZWHSKF-AWEZNQCLSA-N 362.520 4.483 70 50 FIIA CC1CCN(c2cccc(NC(=O)N3CCC(c4ccn[nH]4)CC3)c2)CC1 159767553 FGMKHICLRSHTHU-UHFFFAOYSA-N 367.497 4.058 70 50 FIIA CCOC[C@@H]1CCCN(C(=O)Nc2cnn(-c3cc(C)ccc3C)c2C)C1 160911512 RVOORLWOFRPKRE-GOSISDBHSA-N 370.497 4.078 70 50 FIIA O=C1C[C@@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218120202 IRBPHPWKHMUDPB-INIZCTEOSA-N 363.413 4.191 70 50 FIIA biogenic CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2n1C 218132484 FWKPLAJADPKKQU-FQEVSTJZSA-N 360.461 4.192 70 50 FIIA Cc1nc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(C(C)C)s1 218296864 YPIYZWSKGNPBGW-UHFFFAOYSA-N 368.506 4.471 70 50 FIIA CC1CCN(c2cccc(NC(=O)N3CCC[C@H](c4ccn[nH]4)C3)c2)CC1 159675475 FGNGDUXGJGVAGF-KRWDZBQOSA-N 367.497 4.058 70 50 FIIA Cc1cccc2[nH]c([C@H]3CCCN3C(=O)c3nc(C(C)C)cs3)nc12 218755079 WSAURZTUTMDMEW-OAHLLOKOSA-N 354.479 4.429 70 50 FIIA O=S(=O)(Cl)c1ccc(Oc2cc(F)ccc2Br)cc1 160233505 KTZGOLHPYXDEII-UHFFFAOYSA-N 365.607 4.308 70 50 FIIA O=C(Cn1ccc2c(Cl)cccc21)N1CCCC[C@H]1c1cccnc1 218091152 RBFLKYCDPPXIPD-SFHVURJKSA-N 353.853 4.444 70 50 FIIA biogenic CC(C)C[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1nc2ccccc2[nH]1 218144999 PEAUNEJJWYQRIU-SFHVURJKSA-N 365.481 4.072 70 50 FIIA C[Si](C)(Cl)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)Cl 169806620 UHRAUGIQJXURFE-UHFFFAOYSA-N 351.527 4.321 70 50 FIIA in-vitro Cc1noc(C)c1C(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C 218308485 YWVUMBJWSUAAMJ-SFHVURJKSA-N 354.454 4.349 70 50 FIIA O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1c(O)cc(Cl)cc1Cl 160912664 VJEIZRFSSHPNDT-GFCCVEGCSA-N 358.265 4.311 70 50 FIIA Cn1cnc(-c2ccc(NC(=O)N3CCC[C@@H](C(C)(C)C)CC3)cc2)n1 161171801 UWPGIPYPBXGOIR-MRXNPFEDSA-N 355.486 4.162 70 50 FIIA C[C@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccccc1-n1cccn1 159507201 VFDROUDSULQLHS-YWZLYKJASA-N 363.486 4.080 70 50 FIIA CCOCCOc1ccccc1C(=O)N1CCC[C@H](c2ccccc2)C1 216949443 HARLNEVDXYUIKZ-IBGZPJMESA-N 353.462 4.122 70 50 FIIA O=C1C[C@@H](c2ccc(F)c(F)c2)c2c(ccc3c(=O)c(Cl)coc23)O1 218237078 USNAKDYZKHFBHV-JTQLQIEISA-N 362.715 4.166 70 50 FIIA C[C@H](c1ccncc1)N(C)C(=O)Cc1ccc2c(c1)c1ccccc1n2C 216932650 BJBZKTSSTQYLBJ-MRXNPFEDSA-N 357.457 4.489 70 50 FIIA Cc1nc(Cc2ccccc2)sc1C(=O)N[C@@H]1CCOC2(CCCC2)C1 159858693 UILFENYQUYGISD-QGZVFWFLSA-N 370.518 4.264 70 50 FIIA CC(C)C[C@H](C(=O)Nc1ccc2cc[nH]c2c1)N1Cc2ccccc2C1=O 216691403 GXMYKODZUPSQKC-HXUWFJFHSA-N 361.445 4.177 70 50 FIIA O=C(c1ccccc1-c1ccc(F)cc1)N1CCC[C@@H](c2ccncn2)C1 217863817 RKWNSKBUMKXDOQ-QGZVFWFLSA-N 361.420 4.303 70 50 FIIA COc1ccc(CN(CCC2=CCCCC2)C(=O)[C@H]2CCC[C@@H](O)C2)cc1 218430648 SERZSYDJHDTWAT-LEWJYISDSA-N 371.521 4.465 70 50 FIIA COc1cc2c(cc1OC)CN(Cc1ccc([C@@H]3CCCCO3)o1)CC2 218763497 FAXNXSIYNSYCGP-SFHVURJKSA-N 357.450 4.097 70 50 FIIA O=C1C[C@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218120285 IRBPHPWKHMUDPB-MRXNPFEDSA-N 363.413 4.191 70 50 FIIA biogenic O=C(N[C@H]1CCCc2sccc21)c1cccc(Oc2cnccn2)c1 160062226 BBYSPLJKFFHYDN-INIZCTEOSA-N 351.431 4.138 70 50 FIIA CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)c1nc2ccccc2n1C 218298835 ILNKBBABIJLXES-FQEVSTJZSA-N 360.461 4.192 70 50 FIIA Cc1n[nH]c(C)c1CCC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1 218519159 BHTYHYRZGHNHHE-UHFFFAOYSA-N 365.462 4.203 70 50 FIIA CC[C@H](CC(=O)N1CCc2c(nc(C(C)C)n2C)C1)c1ccc(C)cc1 159983523 UQYNOENJEIHERX-QGZVFWFLSA-N 353.510 4.321 70 50 FIIA COc1c(Cl)cc(Cl)cc1C(=O)N(C)[C@@H](C)c1c(C)n[nH]c1C 217000679 JGPFTLBUOXMTMC-JTQLQIEISA-N 356.253 4.175 70 50 FIIA COc1ccc(N(C)C(=O)c2cc(C)n(-c3ccccc3)n2)cc1Cl 160279422 LYYUKLTUIKSCNS-UHFFFAOYSA-N 355.825 4.119 70 50 FIIA CNC(=O)c1ccc(OC)c(NCc2ccc(-c3ccc(F)cc3C)o2)c1 160278694 YYTDPNBYNLQVKA-UHFFFAOYSA-N 368.408 4.374 70 50 FIIA Cn1nc(-c2ccccc2Cl)cc1C(=O)Nc1ccc2cc[nH]c2c1 218154881 VBYWLIUEBZQWMP-UHFFFAOYSA-N 350.809 4.474 70 50 FIIA Cc1nc([C@@H](C)NC(=O)CC2CCN(Cc3ccccc3)CC2)c(C)s1 218699357 KTWKTSHWBYNCNC-OAHLLOKOSA-N 371.550 4.239 70 50 FIIA CC[C@H](NC(=O)Cc1ccc(O)c(Cl)c1)c1nc2cc(C)ccc2[nH]1 217531455 XKAJOWOUFGOBCW-AWEZNQCLSA-N 357.841 4.040 70 50 FIIA CCn1nc(C)cc1C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 217704872 ISHQNYYSFNCVCE-QGZVFWFLSA-N 353.466 4.168 70 50 FIIA Cc1nc2sc([C@@H](c3ccsc3)N(C)C3CCCCC3)c(O)n2n1 218613541 SOLPWHHRSMQULX-CQSZACIVSA-N 362.524 4.220 70 50 FIIA Cc1nc2sc([C@H](c3ccsc3)N(C)C3CCCCC3)c(O)n2n1 218613621 SOLPWHHRSMQULX-AWEZNQCLSA-N 362.524 4.220 70 50 FIIA COc1ccc([C@@H](NC(=O)c2c(F)ccc(C)c2F)c2ccncc2)cc1 218562532 QFQVSZVBPJYGIN-HXUWFJFHSA-N 368.383 4.196 70 50 FIIA COc1ccccc1[C@H](Nc1nc(C(C)(C)C)ns1)c1ccccn1 160151411 OAAGURQJBUAWDR-INIZCTEOSA-N 354.479 4.441 70 50 FIIA Oc1c([C@H](c2ccccc2Cl)N2CCCCCC2)sc2ncnn12 218470304 MHQUJBCOAKPQTK-AWEZNQCLSA-N 362.886 4.115 70 50 FIIA Cc1ccc(Cc2ccccc2C(=O)N2CCC(c3ccncn3)CC2)cc1 218259180 BMKSNVFHKAYSOS-UHFFFAOYSA-N 371.484 4.396 70 50 FIIA CCOc1c(F)cccc1C(=O)N(C)[C@@H]1CCCc2nc(CC)sc21 159365338 CHHDDYYCGGPCCE-OAHLLOKOSA-N 362.470 4.393 70 50 FIIA O=C(C[C@@H](Cc1ccccc1)c1ccco1)N1CCC(c2cc[nH]n2)CC1 218342392 YHFRAYNPUXFUFX-LJQANCHMSA-N 363.461 4.125 70 50 FIIA CC(C)[C@H](NC(=O)c1cccc2c1ccn2C)c1nc2ccccc2n1C 218317931 JSIYDHXQEYHVBU-FQEVSTJZSA-N 360.461 4.192 70 50 FIIA COCCn1cc(CCC(=O)Nc2cccc3[nH]ccc23)c2ccccc21 217998061 PAJOLXMSYCTEGM-UHFFFAOYSA-N 361.445 4.340 70 50 FIIA biogenic Cc1ccc(C)c(-n2ncc(NC(=O)N3CC[C@H](OCC(C)C)C3)c2C)c1 160887926 AWQMMNCXCXMFAA-SFHVURJKSA-N 370.497 4.076 70 50 FIIA O=S(=O)(F)Oc1ccc(CN2CCC[C@@H]2c2ccccc2Cl)cc1 1875387680 SNGGQHPGPYZDGO-QGZVFWFLSA-N 369.845 4.270 70 50 FIIA O=C(Cc1csc(-c2cccs2)n1)NCCn1ccc2ccccc21 218425293 QWEZOWPHFSNECZ-UHFFFAOYSA-N 367.499 4.185 70 50 FIIA O=C(c1cccc(-c2ccco2)c1)N(Cc1ccccn1)C[C@H]1CCCO1 218081025 QJYAANFAADDBIZ-HXUWFJFHSA-N 362.429 4.163 70 50 FIIA CCCCOc1ccccc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1 218136509 BPTLTQYAJNLGOL-NRDMVMEKSA-N 357.494 4.189 70 50 FIIA CC1CCN(C(=O)Nc2cccc3c(S(=O)(=O)Cl)cccc23)CC1 95697875 SDEJEUREUXVSOH-UHFFFAOYSA-N 366.870 4.031 70 50 FIIA COCCOc1c(Cl)cccc1NC(=O)N1CC[C@H]2CCCC[C@H]21 160776705 WGAXKYLSEQFPJJ-CZUORRHYSA-N 352.862 4.162 70 50 FIIA O=S(=O)(Cl)c1ccc(Oc2ccc(F)cc2)c(Br)c1 109526806 YFXVQQOKLWSNRF-UHFFFAOYSA-N 365.607 4.308 70 50 FIIA in-vitro Cc1[nH]c2ccccc2c1CC(=O)N1CCC2(CC1)CNc1ccccc12 217477764 JKTWRDXEOXUBDP-UHFFFAOYSA-N 359.473 4.005 70 50 FIIA CC[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)c1nc2cc(C)ccc2[nH]1 217531373 XKAJOWOUFGOBCW-CQSZACIVSA-N 357.841 4.040 70 50 FIIA CN(C)Cc1ccc([C@H]2CCCCN2C(=O)COc2ccc(F)cc2)cc1 218306908 ZKSCGRZUAAXNDS-OAQYLSRUSA-N 370.468 4.020 70 50 FIIA Cc1ccccc1[SiH](c1ccccc1)c1ccc(Oc2ccccc2)cc1 169817728 ODLONXFTNIWQIW-UHFFFAOYSA-N 366.536 4.036 70 50 FIIA Cc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1Cc2cc(Cl)ccc2N1)CC3 217518599 HLGQVEYOGFLDBO-FQEVSTJZSA-N 365.864 4.051 70 50 FIIA CCOc1c(F)cccc1C(=O)N(C)[C@H]1CCCc2nc(CC)sc21 159365477 CHHDDYYCGGPCCE-HNNXBMFYSA-N 362.470 4.393 70 50 FIIA Cn1cc(CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21 218436724 BRXKQKYKXNIWLC-NRFANRHFSA-N 372.472 4.351 70 50 FIIA Cc1csc(-c2cccc(CNC(=O)c3nc(Cl)sc3C)c2)n1 218277128 QVOFPKBYIBHOSG-UHFFFAOYSA-N 363.895 4.467 70 50 FIIA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c2ccccc12 217600177 MGEQSHMXSJBWPM-KRWDZBQOSA-N 362.381 4.198 70 50 FIIA biogenic CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)CCSCc1ccccc1 218535590 CEDZWSBOAYTGSG-UHFFFAOYSA-N 365.502 4.359 70 50 FIIA Cc1ccc(C)c(C(=O)NCc2nc3cc(C(F)(F)F)ccc3n2C)c1 218534762 XJNFDDCHSGBALU-UHFFFAOYSA-N 361.367 4.139 70 50 FIIA CC(C)[C@@H](CO)NC(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 218177247 SMDLETALVZXPND-CWTRNNRKSA-N 358.869 4.211 70 50 FIIA COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c2ccccc12 217600261 MGEQSHMXSJBWPM-QGZVFWFLSA-N 362.381 4.198 70 50 FIIA biogenic CC(C)Oc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1 217654568 DCGASJYJSFXXTK-INIZCTEOSA-N 350.370 4.021 70 50 FIIA biogenic Cc1cccc(C(=O)N2CCC[C@@H]2c2c(C)nn(CC(C)C)c2Cl)n1 160252345 SAGCRRYSDLSMKT-MRXNPFEDSA-N 360.889 4.182 70 50 FIIA CCOC[C@H]1CCCN(C(=O)Nc2cnn(-c3cc(C)ccc3C)c2C)C1 160911630 RVOORLWOFRPKRE-SFHVURJKSA-N 370.497 4.078 70 50 FIIA CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)cc1 218306869 ZKSCGRZUAAXNDS-NRFANRHFSA-N 370.468 4.020 70 50 FIIA COc1ccc([C@H](NC(=O)c2c(F)ccc(C)c2F)c2ccncc2)cc1 218562615 QFQVSZVBPJYGIN-FQEVSTJZSA-N 368.383 4.196 70 50 FIIA Cc1noc2nc(C(C)C)cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c12 217647945 VVNSJJBMVPWQOS-UHFFFAOYSA-N 353.466 4.353 70 50 FIIA CC[C@@H](CC(=O)N1CCc2c(nc(C(C)C)n2C)C1)c1ccc(C)cc1 159983402 UQYNOENJEIHERX-KRWDZBQOSA-N 353.510 4.321 70 50 FIIA CC1CCN(c2cccc(NC(=O)N3CCC[C@@H](c4ccn[nH]4)C3)c2)CC1 159675610 FGNGDUXGJGVAGF-QGZVFWFLSA-N 367.497 4.058 70 50 FIIA O=S(=O)(Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 95671146 NEQIUPPXYAOTSF-UHFFFAOYSA-N 372.151 4.474 70 50 FIIA in-vitro O=S(=O)(Cl)c1ccc(Oc2cccc(F)c2)c(Br)c1 109526835 SKVUFYFKNDYRFW-UHFFFAOYSA-N 365.607 4.308 70 50 FIIA in-vitro CC(C)c1nc2cc(NC(=O)CC3(n4cccc4)CCOCC3)ccc2[nH]1 218237738 BTSYOFNRIMTWLE-UHFFFAOYSA-N 366.465 4.022 70 50 FIIA c1ccc(C(c2ccccc2)[SiH](c2ccccc2)c2ccccc2)cc1 169817724 STCKELCUXJCAHW-UHFFFAOYSA-N 350.537 4.399 70 50 FIIA COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)c2ccccc12 217700077 CGCNPEFRUKFQFF-KRWDZBQOSA-N 372.376 4.396 70 50 FIIA biogenic CC(C)[C@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)c1nc2ccccc2n1C 218132046 NDQGDBAEQJGLQM-FQEVSTJZSA-N 373.460 4.091 70 50 FIIA CCCCSCc1cc(C(=O)N2CCC[C@H](c3cc[nH]n3)C2)oc1C 218312382 DJOJWSRSIIMNPK-HNNXBMFYSA-N 361.511 4.364 70 50 FIIA O=C(NCc1cc(-c2ccccc2Cl)no1)C1(c2ccccc2F)CC1 218764181 GCSQRDGWAXDDKB-UHFFFAOYSA-N 370.811 4.482 70 50 FIIA COc1ccc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)c2ccccc12 217700167 CGCNPEFRUKFQFF-QGZVFWFLSA-N 372.376 4.396 70 50 FIIA biogenic Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 218516870 GIDDQVWQNHKFEE-UHFFFAOYSA-N 363.895 4.201 70 50 FIIA O[C@@H](c1ccccc1)c1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2 217434195 OHGFAMYZQRJZIJ-IBGZPJMESA-N 373.909 4.086 70 50 FIIA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc(-n2cccc2)ccc1Cl 218038113 WNKWXSRAMBWISV-OXJNMPFZSA-N 371.912 4.125 70 50 FIIA biogenic Cc1cccc([C@H]2CCCN2C(=O)NCC2(c3c(F)cccc3F)CC2)n1 161330594 MVULMSGJFFZFDI-GOSISDBHSA-N 371.431 4.247 70 50 FIIA Cc1cccc([C@@H]2CCCN2C(=O)NCC2(c3c(F)cccc3F)CC2)n1 161330495 MVULMSGJFFZFDI-SFHVURJKSA-N 371.431 4.247 70 50 FIIA O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCC[C@H]1c1cccnc1 218458067 YZVXLWYJMIHSBY-KRWDZBQOSA-N 364.367 4.277 70 50 FIIA Cc1cccc(CN(Cc2cccc(C)n2)c2nc(C(C)(C)C)ns2)n1 159880278 FFOGNTKJQITVQT-UHFFFAOYSA-N 367.522 4.449 70 50 FIIA C[C@H](c1ccccc1Cl)N(C)Cc1ccc(OS(=O)(=O)F)cc1 1875387809 YQNZXSKQWRDFKI-GFCCVEGCSA-N 357.834 4.126 70 50 FIIA COc1ccc2c(ccn2CCC(=O)N2CCCC[C@H]2c2cccnc2)c1 218068384 ORTXJQZLUBQEOG-NRFANRHFSA-N 363.461 4.189 70 50 FIIA biogenic Cc1cc(C)n(-c2cccc(NC(=O)c3cc(F)cc4cccnc34)c2)n1 160333792 AGSPYIJXVWOGTL-UHFFFAOYSA-N 360.392 4.429 70 50 FIIA COc1ccccc1-c1cccc(C(=O)N(C)CCC2(O)CCCC2)c1 218497133 CUDCWHJUCLQFHN-UHFFFAOYSA-N 353.462 4.129 70 50 FIIA Cc1cccc(C(=O)N2CCC[C@H]2c2c(C)nn(CC(C)C)c2Cl)n1 160252478 SAGCRRYSDLSMKT-INIZCTEOSA-N 360.889 4.182 70 50 FIIA Cn1ccc(-c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)n1 100047368 LGHZGIHYFYLEAC-UHFFFAOYSA-N 368.261 4.002 70 50 FIIA O=C(N[C@H]1CCOC2(CCCCC2)C1)c1c(O)cc(Cl)cc1Cl 160912787 VJEIZRFSSHPNDT-LBPRGKRZSA-N 358.265 4.311 70 50 FIIA COCc1ccc([C@H]2CCCN2C(=O)c2cc(C3CCCCC3)n[nH]2)o1 161211014 IZZJVEBAAINMRO-GOSISDBHSA-N 357.454 4.174 70 50 FIIA C[SiH](C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[SiH](C)C 169816542 JZOMGKXMGPXFIV-UHFFFAOYSA-N 350.952 4.185 70 50 FIIA Cc1ccccc1-c1cccc(CN2CCCn3nc([C@H](C)O)cc3C2)c1 218097188 FXTWXJFBDREBTL-SFHVURJKSA-N 361.489 4.318 70 50 FIIA O=S(=O)(F)c1ccc(CSc2nnc(C3CCCCC3)o2)cc1 2325884555 CPXUIPUJGWRGNV-UHFFFAOYSA-N 356.444 4.068 70 50 FIIA O=[N+]([O-])c1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1 100989623 DORJVJYUHBWNPO-UHFFFAOYSA-N 366.757 4.122 70 50 FIIA COc1c(Cl)cc(Cl)cc1C(=O)N(C)[C@H](C)c1c(C)n[nH]c1C 217000690 JGPFTLBUOXMTMC-SNVBAGLBSA-N 356.253 4.175 70 50 FIIA COc1ccccc1-c1ccc(C(=O)NCc2cn3c(C)cccc3n2)cc1 217184309 VGLMPOBIPHGMMD-UHFFFAOYSA-N 371.440 4.248 70 50 FIIA Cc1ccc(SCc2ccc(C(=O)NCCc3cccnc3)o2)cc1 218594529 NKIVIHDQWOTSCF-UHFFFAOYSA-N 352.459 4.248 70 50 FIIA O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(F)c(F)cc1Br 160410118 SQWPYFVUIFKRDM-UHFFFAOYSA-N 370.197 4.360 70 50 FIIA O=C(c1cccc(-c2ccco2)c1)N(Cc1ccccn1)C[C@@H]1CCCO1 218080950 QJYAANFAADDBIZ-FQEVSTJZSA-N 362.429 4.163 70 50 FIIA COc1cc2c(cc1OC)CN(Cc1ccc([C@H]3CCCCO3)o1)CC2 218763536 FAXNXSIYNSYCGP-GOSISDBHSA-N 357.450 4.097 70 50 FIIA O=[N+]([O-])c1ccc2nc(-c3ccc(S(=O)(=O)F)cc3)cc(Cl)c2c1 100969929 VEBUPLFNSLDLRW-UHFFFAOYSA-N 366.757 4.122 70 50 FIIA O=C(Nc1cccc2c(S(=O)(=O)Cl)cccc12)N1CCCCCC1 95698382 ZTBFMTLZFXGGPO-UHFFFAOYSA-N 366.870 4.175 70 50 FIIA CC(C)C[C@H](NC(=O)c1cc(-c2ccco2)n[nH]1)c1nc2ccccc2[nH]1 218339078 FMZDJYQNESZROP-INIZCTEOSA-N 363.421 4.063 70 50 FIIA O=C(c1ccccc1-c1ccc(F)cc1)N1CCC[C@H](c2ccncn2)C1 217863903 RKWNSKBUMKXDOQ-KRWDZBQOSA-N 361.420 4.303 70 50 FIIA O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1cnc(-c2ccsc2)s1 160633292 FGWOYVJEZWHSKF-CQSZACIVSA-N 362.520 4.483 70 50 FIIA Cc1nc2sc([C@H](c3ccccc3)N(C)C3CCCCC3)c(O)n2n1 218297730 MWGXLXTZEFROFL-INIZCTEOSA-N 356.495 4.159 70 50 FIIA CC(C)[C@@H](CO)NC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 218177317 SMDLETALVZXPND-HXPMCKFVSA-N 358.869 4.211 70 50 FIIA CC(C)Oc1ccc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1 217654659 DCGASJYJSFXXTK-MRXNPFEDSA-N 350.370 4.021 70 50 FIIA biogenic Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12 169877300 XHMKFCAQQGBIPZ-HSZRJFAPSA-N 353.274 4.129 70 50 FIIA Cc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C(C)C)cs3)nc12 218755035 WSAURZTUTMDMEW-HNNXBMFYSA-N 354.479 4.429 70 50 FIIA CCCCc1cc(NC(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)[nH]n1 160314513 FKINWKRZDCJMCB-UHFFFAOYSA-N 373.844 4.027 70 50 FIIA O=C(N[C@@H]1CCCc2sccc21)c1cccc(Oc2cnccn2)c1 160062108 BBYSPLJKFFHYDN-MRXNPFEDSA-N 351.431 4.138 70 50 FIIA O=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)F 97972936 WFYDWLVJOHAMEA-UHFFFAOYSA-N 360.397 4.383 70 50 FIIA CC(C)C[C@H](C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O 216693149 QOEMUEBFZAMTFO-HXUWFJFHSA-N 361.445 4.177 70 50 FIIA O=[N+]([O-])c1cccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)c1 101017464 AKKKVHSZAURSRU-UHFFFAOYSA-N 366.757 4.122 70 50 FIIA COc1cccc2c1ccn2CCC(=O)N1CCCC[C@H]1c1cccnc1 217957175 NSNLEZHKQLJPPW-IBGZPJMESA-N 363.461 4.189 70 50 FIIA biogenic COc1ccc(CCC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)cc1 218180041 FRVQVDDSTIWTEA-NRFANRHFSA-N 365.477 4.028 70 50 FIIA CC(C)[C@H](NC(=O)CCn1ccc2ccccc21)c1nc2ccccc2n1C 218172944 ZTOXZZIHPMMOSH-QFIPXVFZSA-N 374.488 4.432 70 50 FIIA Cc1ccc(-c2ccc(CCC(=O)N(C)Cc3c(C)noc3C)o2)cc1 218389680 OHXRFBSWQJBUHC-UHFFFAOYSA-N 352.434 4.451 70 50 FIIA CCOc1ccc2c(C)c(C(=O)N(C)Cc3nccs3)oc2c1OCC 217920584 WVOMCVJROQOPMD-UHFFFAOYSA-N 374.462 4.267 70 50 FIIA CCN(C(=O)C(C)(C)C)c1cccc2c(S(=O)(=O)Cl)cccc12 95698167 RBFDWDFCPDFAKD-UHFFFAOYSA-N 353.871 4.166 70 50 FIIA O=S(=O)(F)Oc1ccc(CN2CCC[C@H]2c2ccccc2Cl)cc1 1875387679 SNGGQHPGPYZDGO-KRWDZBQOSA-N 369.845 4.270 70 50 FIIA COc1cc2c(c(OC)c1OC)[C@@H](c1cccc3ccccc13)CC(=O)O2 218080533 UZWRMYADSILAMG-MRXNPFEDSA-N 364.397 4.307 70 50 FIIA biogenic Cc1c(C(=O)Nc2cccc3c2ccn3C(C)C)sc2nc[nH]c(=O)c12 218350115 NXLBJAAWSJJQIG-UHFFFAOYSA-N 366.446 4.081 70 50 FIIA C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)c1ccccc1-n1cccn1 159507484 VFDROUDSULQLHS-MGPUTAFESA-N 363.486 4.080 70 50 FIIA O=C(c1cc2sccc2[nH]1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 218300173 NZOURMASPZFRCG-INIZCTEOSA-N 350.447 4.473 70 50 FIIA O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1ccco1 218036116 CGAHYFYWVIGNKW-DOTOQJQBSA-N 371.506 4.284 70 50 FIIA biogenic C[C@@H](c1ccccc1Cl)N(C)Cc1ccc(OS(=O)(=O)F)cc1 1875387810 YQNZXSKQWRDFKI-LBPRGKRZSA-N 357.834 4.126 70 50 FIIA CCOc1ccc2c(c1)CN([C@@H](C)c1nc(Cc3ccccc3)no1)CC2 159786246 ADPJYELLOWFMKM-INIZCTEOSA-N 363.461 4.178 70 50 FIIA O=C(C[C@H](Cc1ccccc1)c1ccco1)N1CCC(c2cc[nH]n2)CC1 218342473 YHFRAYNPUXFUFX-IBGZPJMESA-N 363.461 4.125 70 50 FIIA Cc1scc(C(=O)N2CCC(Cn3ccnc3)CC2)c1-c1ccccc1 218000442 NCDMZFNTMPCQRV-UHFFFAOYSA-N 365.502 4.472 70 50 FIIA CCOc1ccc2c(c1)CN([C@H](C)c1nc(Cc3ccccc3)no1)CC2 159786391 ADPJYELLOWFMKM-MRXNPFEDSA-N 363.461 4.178 70 50 FIIA Cc1cnc(CNC(=O)c2ccccc2-c2ccc(F)cc2)c(C)c1O 218626190 FKVNBOZMGLJCJL-UHFFFAOYSA-N 350.393 4.140 70 50 FIIA CC(=O)c1ccc2c(c1O)[C@H](c1ccc(Cl)cc1Cl)CC(=O)O2 218310172 HWOIQMQJWSMDHK-LBPRGKRZSA-N 351.185 4.343 70 50 FIIA Cc1nc(Cc2ccccc2)sc1C(=O)N[C@H]1CCOC2(CCCC2)C1 159858813 UILFENYQUYGISD-KRWDZBQOSA-N 370.518 4.264 70 50 FIIA CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 218510517 HLZPBOSCECOYON-UHFFFAOYSA-N 359.429 4.326 70 50 FIIA Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccc(SCCO)cc2)C1 217849601 RJHDIUPPBZLMSH-GOSISDBHSA-N 355.503 4.099 70 50 FIIA Cc1nc2sc([C@H](c3ccsc3)N(C)Cc3ccccc3)c(O)n2n1 218502773 FOGRICCEITUYEW-HNNXBMFYSA-N 370.503 4.088 70 50 FIIA CC[C@H](C)[C@H](NC(=O)Cc1ccc(OC)cc1)c1nc2ccccc2[nH]1 218300584 WFEIUCMFSRKFCY-XOBRGWDASA-N 351.450 4.018 70 50 FIIA C[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccccc1-n1cccn1 159507344 VFDROUDSULQLHS-QRWLVFNGSA-N 363.486 4.080 70 50 FIIA O=C(CCc1c[nH]c2ccccc12)NCc1cc(-c2cccc(F)c2)no1 218654505 QYGKEXUZRVNGMK-UHFFFAOYSA-N 363.392 4.211 70 50 FIIA Cc1noc(C)c1[C@H]1CCCN1C(=O)CCCc1c[nH]c2ccccc12 218521615 FAGGOVYZZXAVOA-LJQANCHMSA-N 351.450 4.459 70 50 FIIA O=C(NCCc1nc(C2CCCCC2)cs1)[C@@H]1OCCc2ccccc21 159721580 QFRGDQPAIQTTEN-HXUWFJFHSA-N 370.518 4.164 70 50 FIIA Cc1nc([C@H](C)NC(=O)CC2CCN(Cc3ccccc3)CC2)c(C)s1 218699427 KTWKTSHWBYNCNC-HNNXBMFYSA-N 371.550 4.239 70 50 FIIA CCCCCCn1nc(C)c(NC(=O)c2c[nH]c(=O)c3ccccc23)c1C 218602886 SEVKDRHSGNOSHY-UHFFFAOYSA-N 366.465 4.174 70 50 FIIA Cc1ccc(C)c(-n2ncc(NC(=O)N3CC[C@@H](OCC(C)C)C3)c2C)c1 160888103 AWQMMNCXCXMFAA-GOSISDBHSA-N 370.497 4.076 70 50 FIIA CN(C)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 217399711 LDQMULUOIZRDAU-UHFFFAOYSA-N 368.868 4.306 70 50 FIIA Oc1c([C@@H](c2ccccc2Cl)N2CCCCCC2)sc2ncnn12 218470371 MHQUJBCOAKPQTK-CQSZACIVSA-N 362.886 4.115 70 50 FIIA Cc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1Cc2cc(Cl)ccc2N1)CC3 217518682 HLGQVEYOGFLDBO-HXUWFJFHSA-N 365.864 4.051 70 50 FIIA Cc1nc2sc([C@@H](c3ccsc3)N(C)Cc3ccccc3)c(O)n2n1 218502701 FOGRICCEITUYEW-OAHLLOKOSA-N 370.503 4.088 70 50 FIIA Cc1ccccc1CSCC(=O)N[C@@H](C)c1cnn(-c2ccccc2)c1 217504894 QGVUUWOOPDUZGV-KRWDZBQOSA-N 365.502 4.291 70 50 FIIA Cn1cnc2cc(C(=O)N(Cc3ccccc3Cl)C3CCCC3)cnc21 160394719 FVRSKFVHIMWFIT-UHFFFAOYSA-N 368.868 4.207 70 50 FIIA Cc1cc(CN(C)CCn2ccnc2C)c(C)c(CN2CCC[C@@H](C)C2)c1 217780652 XPPVQLBADSKETI-GOSISDBHSA-N 368.569 4.172 70 50 FIIA Cc1cccc(-c2ccccc2C(=O)N2CCC[C@@H](c3nc(C)n[nH]3)C2)c1 217639901 RQEVCYOGKHZOOP-GOSISDBHSA-N 360.461 4.108 70 50 FIIA CCC1(C(=O)NC)CCN(C(=O)c2cccc(-c3ccccc3C)c2)CC1 218704076 RMTAUNMTCQCQRR-UHFFFAOYSA-N 364.489 4.040 70 50 FIIA O=C(c1cc2sccc2[nH]1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 218300124 NZOURMASPZFRCG-MRXNPFEDSA-N 350.447 4.473 70 50 FIIA