smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(c1ccccc1N1CCCC1)N1CCC[C@@H](c2ccccc2)C1 216916739 KYYHDAMYBIKJBY-LJQANCHMSA-N 334.463 4.307 70 50 EIIA CCN(C(=O)c1ccc(-c2cccc(F)c2)cc1)C1CCOCC1 218333686 QPMYMQOFSLASGN-UHFFFAOYSA-N 327.399 4.134 70 50 EIIA CN(Cc1ccon1)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 217056016 GSLVVYIBKYUPGR-UHFFFAOYSA-N 344.455 4.247 70 50 EIIA CC(=O)NC1CCC(N[C@H](Cc2ccccc2)c2cccs2)CC1 161492167 ZLGFIMHCCVATOP-CTWPCTMYSA-N 342.508 4.069 70 50 EIIA O=S(=O)(Cl)c1ccc(-c2ccc(Br)cc2F)cc1 95698348 HZKQJZCTZXUPIA-UHFFFAOYSA-N 349.608 4.183 70 50 EIIA C[C@@H]1CCN(C(=O)Nc2ccc([S@](C)=O)cc2)[C@H](c2ccco2)C1 161128391 NRNIZVUHUVFVLY-ZRAONMGGSA-N 346.452 4.022 70 50 EIIA Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)Cl)cc1 77319994 NVKQPOHDVWNXRP-UHFFFAOYSA-N 333.796 4.245 70 50 EIIA in-vitro CC[C@H](Nc1ccc2c(c1)CCC(=O)N2C)c1ccc(F)cc1F 160887360 KMMNASROOGMPQU-KRWDZBQOSA-N 330.378 4.437 70 50 EIIA CC1(C)CCc2cc(CC(=O)Nc3ccc4[nH]ccc4c3)ccc2O1 217962371 DYUFJBGJNUKYHH-UHFFFAOYSA-N 334.419 4.453 70 50 EIIA biogenic CC[C@@H](Nc1ccc2c(c1)CCC(=O)N2C)c1ccc(F)cc1F 160887489 KMMNASROOGMPQU-QGZVFWFLSA-N 330.378 4.437 70 50 EIIA COc1ccccc1-c1ccc(C(=O)NCC[C@H]2CCCCO2)cc1 217380669 FOWGTTBXNMKZID-GOSISDBHSA-N 339.435 4.051 70 50 EIIA CC[C@H](NC(=O)c1ccc(F)cc1Cl)c1nc(C)c(C)s1 218295750 GASWSUJTGJNNND-ZDUSSCGKSA-N 326.824 4.434 70 50 EIIA CC[C@@H](C(=O)Nc1nn(-c2ccccc2)cc1C)c1ccc(F)cc1 159857894 KXXVTPKEJPYTCB-GOSISDBHSA-N 337.398 4.452 70 50 EIIA Cn1c(S[C@H]2CCCCc3ccccc32)nnc1-c1ccccn1 159494575 ATTYBTUFAROCOO-KRWDZBQOSA-N 336.464 4.437 70 50 EIIA COc1ccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)c2ccccc12 217898507 YIRMQSBXXXJXIP-HNNXBMFYSA-N 348.354 4.018 70 50 EIIA biogenic CCCCn1ncc(NC(=O)N2CCc3ccccc3[C@H]2C)c1C 159682963 CHTXHTYLPWQOIL-CQSZACIVSA-N 326.444 4.143 70 50 EIIA Cc1cncnc1C1CCN(C(=O)c2cc3ccccc3s2)CC1 216912963 IOTZJICHOPZNFB-UHFFFAOYSA-N 337.448 4.020 70 50 EIIA CSc1cc(C(=O)N(CC(F)(F)F)c2ccccn2)ccc1F 160793399 ZRVSHEWETIPQLX-UHFFFAOYSA-N 344.333 4.152 70 50 EIIA O=C(CCCOCc1ccccc1)N1CCCC[C@@H]1c1ccccn1 217208285 NIGUTOBGKCCIAI-HXUWFJFHSA-N 338.451 4.132 70 50 EIIA Cc1cc([C@H]2CCCCN2C(=O)CCc2c[nH]c3ccccc23)no1 218279940 SZJDZQDKJVARNE-LJQANCHMSA-N 337.423 4.151 70 50 EIIA CCn1ccc2ccc(CN3CCN(C)[C@@H](c4ccccc4)C3)cc21 217216708 NGCFKIXPXHBZDW-JOCHJYFZSA-N 333.479 4.150 70 50 EIIA FC(F)(F)c1ccc(OCCn2nc(C3CC3)nc2C2CC2)cc1 161492403 VDTVRXIIVKXYAY-UHFFFAOYSA-N 337.345 4.131 70 50 EIIA Cc1ccc(SCc2ccc(C(=O)N(C)Cc3ccon3)o2)cc1 216963806 LPILZJWXAPCGFM-UHFFFAOYSA-N 342.420 4.141 70 50 EIIA O[C@@H](C[C@@H]1CCCN1c1nc2cc(F)ccc2o1)c1ccc(F)cc1 161161740 WHCDQGMELVRZCB-RDJZCZTQSA-N 344.361 4.199 70 50 EIIA Cc1ccc(C)c(-n2ncc(NC(=O)N3CCC4(CCC4)C3)c2C)c1 160891721 BVGHEPNHXJRWCQ-UHFFFAOYSA-N 338.455 4.205 70 50 EIIA CC[C@@H](NC(=O)c1ccc(F)cc1Cl)c1nc(C)c(C)s1 218295712 GASWSUJTGJNNND-CYBMUJFWSA-N 326.824 4.434 70 50 EIIA O=C(Nc1cccnc1SCc1ccccn1)c1ccsc1 218280259 DUJYFSHSNJPZPK-UHFFFAOYSA-N 327.434 4.083 70 50 EIIA CCN(C(=O)c1ccc(F)cc1C(F)(F)F)c1nc(C)cs1 160520626 IVOSSKADHHIDAB-UHFFFAOYSA-N 332.322 4.276 70 50 EIIA COCc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCc3sccc32)o1 161209156 AVCABLLPUWIYAI-HOTGVXAUSA-N 345.464 4.271 70 50 EIIA CCN(Cc1ccnc(C(C)C)n1)[C@@H](C)Cc1ccc(OC)cc1 218588165 XTPDPYUDDQTBPX-INIZCTEOSA-N 327.472 4.062 70 50 EIIA COCc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCc3sccc32)o1 161208919 AVCABLLPUWIYAI-CVEARBPZSA-N 345.464 4.271 70 50 EIIA CC(C)(C)[Si](C)(C)n1ccc2cc(S(=O)(=O)Cl)ccc21 170015874 SLDOTFISJWLXOD-UHFFFAOYSA-N 329.925 4.422 70 50 EIIA CC1(Nc2ccc(OS(=O)(=O)C(F)(F)F)cc2)CCCCC1 257355168 OEVACJOFQPONCI-UHFFFAOYSA-N 337.363 4.050 70 50 EIIA O=C([C@H]1CCC[C@@H](O)C1)N(CCC1=CCCCC1)Cc1ccccc1 218297956 GSDCRYGIIISHHJ-LEWJYISDSA-N 341.495 4.457 70 50 EIIA O=S(=O)(Cl)c1ccc(OCc2ccccc2)c2ccccc12 100426013 QJRYVVVKYPNHOV-UHFFFAOYSA-N 332.808 4.346 70 50 EIIA COc1ccc(Cl)cc1C(=O)N1CCCC[C@@H]1c1ccccn1 217462793 QDJRCJFATOKWFL-MRXNPFEDSA-N 330.815 4.111 70 50 EIIA Cc1nc(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)c(C)s1 218174826 AWNKGDLZVDFBID-HNNXBMFYSA-N 342.468 4.153 70 50 EIIA C[C@@H]1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)[C@@H](c2ccco2)C1 161291878 VYHDFFOAETXVGY-UKRRQHHQSA-N 330.432 4.236 70 50 EIIA C[C@@H](NC(=O)Nc1ccc(COC2CCCC2)cc1)c1ccccn1 160494475 TWRQBWZHPSPSGP-OAHLLOKOSA-N 339.439 4.424 70 50 EIIA C[C@@H](Oc1ccc2c(c1)CCCC2=O)c1nnc(-c2cccs2)o1 160370195 RTCGUMLAMQXNFC-LLVKDONJSA-N 340.404 4.457 70 50 EIIA CN(Cc1cccc(N(C)C)c1)Cc1csc(-c2ccoc2)n1 159810650 BIBRPQGUGVGJIH-UHFFFAOYSA-N 327.453 4.101 70 50 EIIA CCc1ccc2c(CN[C@@H](C)c3cccc(F)c3F)cc(=O)oc2c1 159453144 QGTKRKHDJAGPNV-LBPRGKRZSA-N 343.373 4.484 70 50 EIIA CN(C)Cc1ccccc1CN(C)C(=O)c1cccc(-c2ccco2)c1 218349394 RXLFACBVYVVEPH-UHFFFAOYSA-N 348.446 4.280 70 50 EIIA Clc1ccccc1CCC[SiH](c1ccccc1)c1ccccc1 169817221 HNXMLQUUECGAFS-UHFFFAOYSA-N 336.938 4.314 70 50 EIIA Cc1nc([C@@H](C)N(C)C(=O)c2cc3ccccc3n2C)c(C)s1 218404917 FBZTVDGWNSDDDZ-LLVKDONJSA-N 327.453 4.085 70 50 EIIA O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccccc12 217750469 GTULREJDOUZDPM-SCYQNTHKSA-N 349.817 4.235 70 50 EIIA C[Si](C)(C)O[Si](Cl)(O[Si](C)(C)C)O[Si](C)(C)C 169745037 BBCITGBFGUITMR-UHFFFAOYSA-N 331.109 4.215 70 50 EIIA CN(Cc1ccc2c(c1)CN(C)C2)Cc1ccc([C@H]2CCCCO2)o1 217850822 GFWYFHQUZADSDD-HXUWFJFHSA-N 340.467 4.099 70 50 EIIA Cc1nc([C@@H](C)NC(=O)CCCc2c[nH]c3ccccc23)cs1 217183064 KZNOKOKOLJKSNN-GFCCVEGCSA-N 327.453 4.133 70 50 EIIA CCCCc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1 159452072 FEVOYPWJPLZHEQ-UHFFFAOYSA-N 347.418 4.155 70 50 EIIA O=C(NCCc1ccccc1)c1sc(Cl)nc1-c1ccccc1 218493531 VKHVIVVJKWXMSX-UHFFFAOYSA-N 342.851 4.436 70 50 EIIA CC[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(OC)cc1 160525535 RJGGOOLXVOPXGR-QGZVFWFLSA-N 338.451 4.165 70 50 EIIA CCc1ccc2c(CN[C@H](C)c3cccc(F)c3F)cc(=O)oc2c1 159453270 QGTKRKHDJAGPNV-GFCCVEGCSA-N 343.373 4.484 70 50 EIIA CC1=C(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CCCO1 160897608 FRCCBMQYFFSKEE-HNNXBMFYSA-N 328.437 4.044 70 50 EIIA O=S(=O)(F)c1ccc(Oc2ccc(F)c(Br)c2)cc1 675066843 PLIWSLYOQMWAFH-UHFFFAOYSA-N 349.152 4.039 70 50 EIIA CC(C)[C@H](NC(=O)c1ccncc1)c1nc2ccccc2n1C(C)C 218248741 LKXCHQKQGSYKEA-SFHVURJKSA-N 336.439 4.139 70 50 EIIA C[C@@H](NC(=O)Nc1ccc(COC2CCCC2)cc1)c1cccnc1 160506671 KXTDMRBATYMSNQ-OAHLLOKOSA-N 339.439 4.424 70 50 EIIA CC[C@@H](Nc1ccc2c(c1)CCN2C(C)=O)c1ccc(F)cc1F 160664859 VXEJACWCCNNWPG-GOSISDBHSA-N 330.378 4.437 70 50 EIIA CC(C)C(=O)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1 218062785 SZPCATKYZXNXET-DOTOQJQBSA-N 347.528 4.033 70 50 EIIA biogenic O=C(c1ccccc1)N1CCC(CN[C@H]2CCCc3ccccc32)CC1 161281664 KPAKKJRLDDTSKX-QFIPXVFZSA-N 348.490 4.206 70 50 EIIA O=S(=O)(Cl)C[C@@H](c1ccccc1)c1ccccc1C(F)(F)F 100433099 QQQDIRLQXSENDD-ZDUSSCGKSA-N 348.773 4.406 70 50 EIIA CC(C)c1cc(C(=O)N(C)C[C@H]2CCCCO2)c(O)c(C(C)C)c1 217756465 GXPPZYDFKVUJGJ-MRXNPFEDSA-N 333.472 4.280 70 50 EIIA C[C@@H]1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)[C@H](c2ccco2)C1 161291618 VYHDFFOAETXVGY-HIFRSBDPSA-N 330.432 4.236 70 50 EIIA O=S(=O)(Cl)c1ccc2cc(OCc3ccccc3)ccc2c1 101683975 BQTHNGZXYBVSFF-UHFFFAOYSA-N 332.808 4.346 70 50 EIIA O=C(NCCc1ccco1)c1sc(Cl)nc1-c1ccccc1 218435565 FCWIKFXSURGTFQ-UHFFFAOYSA-N 332.812 4.029 70 50 EIIA Cc1noc(C)c1[C@@H](C)CC(=O)Nc1cc(C2CCCCC2)nn1C 159945112 BZBQQPULFSSIKD-LBPRGKRZSA-N 344.459 4.205 70 50 EIIA COCc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCc3sccc32)o1 161209276 AVCABLLPUWIYAI-JKSUJKDBSA-N 345.464 4.271 70 50 EIIA COc1ccc(NC(=O)c2cccc(OC3CCCCC3)c2)cc1N 161139731 WZQTZCSRBAIXAC-UHFFFAOYSA-N 340.423 4.241 70 50 EIIA O=C(c1ccccc1N1CCCC1)N1CCC[C@H](c2ccccc2)C1 216916760 KYYHDAMYBIKJBY-IBGZPJMESA-N 334.463 4.307 70 50 EIIA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1S(=O)(=O)Cl 95749468 FIPBWMJINRBLKG-UHFFFAOYSA-N 341.763 4.065 70 50 EIIA COc1ccccc1-c1ccc(C(=O)NCC[C@@H]2CCCCO2)cc1 217380604 FOWGTTBXNMKZID-SFHVURJKSA-N 339.435 4.051 70 50 EIIA COc1cccc2ccn(CCC(=O)Nc3cc(F)c(F)c(F)c3)c12 218226522 WEMYVGNUXAYFDD-UHFFFAOYSA-N 348.324 4.096 70 50 EIIA COc1cccc2ccn(CCC(=O)Nc3ccc4cc[nH]c4c3)c12 217818029 ROGYXXVHTYHTPV-UHFFFAOYSA-N 333.391 4.160 70 50 EIIA biogenic O[C@@H](C[C@H]1CCCN1c1nc2cc(F)ccc2o1)c1ccc(F)cc1 161161901 WHCDQGMELVRZCB-WBVHZDCISA-N 344.361 4.199 70 50 EIIA COc1ccc(N(C)C(=O)Cc2c[nH]c3cc(F)ccc23)cc1Cl 159875037 KWYGOUOSDPYNBH-UHFFFAOYSA-N 346.789 4.175 70 50 EIIA O[C@@]12CCCC[C@@H]1CN(Cc1csc(Nc3ccccc3)n1)CC2 161117280 VVZSLQXGIPZXFA-DNVCBOLYSA-N 343.496 4.014 70 50 EIIA Cc1cnccc1CN(C)C(=O)C1(c2ccc(Cl)cc2)CCC1 218028293 ZZOMMTYMKPOGJA-UHFFFAOYSA-N 328.843 4.124 70 50 EIIA CN(C)C(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)c(Cl)c1 159567440 JJGSPFHHCSRBNH-UHFFFAOYSA-N 349.862 4.054 70 50 EIIA CC(C)Cn1c([C@@H]2CCCN2C(=O)c2ccccn2)nc2ccccc21 218172180 FWANYMWVCKPSFY-IBGZPJMESA-N 348.450 4.065 70 50 EIIA Cc1cc([C@@H]2CCCCN2C(=O)CCc2c[nH]c3ccccc23)no1 218279866 SZJDZQDKJVARNE-IBGZPJMESA-N 337.423 4.151 70 50 EIIA CC[C@](C)(NC(=O)c1ccc(F)cc1C(F)(F)F)c1nccs1 160563554 ZDIQEUMGXOTEDW-AWEZNQCLSA-N 346.349 4.356 70 50 EIIA C[C@@H](C(=O)N(C)Cc1ccon1)c1ccc(-c2ccccc2)c(F)c1 216979155 VZDTVWOFENBBQT-CQSZACIVSA-N 338.382 4.243 70 50 EIIA CCC(/N=N/c1ccc(S(=O)(=O)F)cc1)=N\Nc1ccccc1 102313417 YBMIBRNZSGBGMR-KERJCSOESA-N 334.376 4.264 70 50 EIIA CC[C@H](Nc1ccc2c(c1)CCN2C(C)=O)c1ccc(F)cc1F 160664735 VXEJACWCCNNWPG-SFHVURJKSA-N 330.378 4.437 70 50 EIIA O=C(Nc1ccccc1S(=O)(=O)F)Nc1cccc2ccccc12 100855983 RCKBXPDHELJKNG-UHFFFAOYSA-N 344.367 4.142 70 50 EIIA C[C@H](Oc1ccc2c(c1)CCCC2=O)c1nnc(-c2cccs2)o1 160370082 RTCGUMLAMQXNFC-NSHDSACASA-N 340.404 4.457 70 50 EIIA Cc1nc([C@H](C)NC(=O)CCCc2c[nH]c3ccccc23)cs1 217183072 KZNOKOKOLJKSNN-LBPRGKRZSA-N 327.453 4.133 70 50 EIIA O=S(=O)(Cl)C[C@H](c1ccccc1)c1ccccc1C(F)(F)F 100433095 QQQDIRLQXSENDD-CYBMUJFWSA-N 348.773 4.406 70 50 EIIA Cc1cccc2sc(NC(=O)c3csc([C@H]4CCCO4)n3)nc12 160439028 OXMDCLODSVBMIL-LLVKDONJSA-N 345.449 4.165 70 50 EIIA O=S(=O)(Cl)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 100425542 QODMBCGXOCMXKY-UHFFFAOYSA-N 336.718 4.425 70 50 EIIA O[C@H](C[C@@H]1CCCN1c1nc2cc(F)ccc2o1)c1ccc(F)cc1 161161649 WHCDQGMELVRZCB-DOTOQJQBSA-N 344.361 4.199 70 50 EIIA c1ccc(COC2CCN(Cc3csc(C4CC4)n3)CC2)cc1 161394884 IHTUJELWWZMPOM-UHFFFAOYSA-N 328.481 4.202 70 50 EIIA CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C)c(C)s1 218485590 JAHLHNWYRVVDIL-HNNXBMFYSA-N 327.453 4.051 70 50 EIIA O=C(CCCOCc1ccccc1)N1CCCC[C@H]1c1ccccn1 217208291 NIGUTOBGKCCIAI-FQEVSTJZSA-N 338.451 4.132 70 50 EIIA COc1ccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)c2ccccc12 217898555 YIRMQSBXXXJXIP-OAHLLOKOSA-N 348.354 4.018 70 50 EIIA biogenic O=C(CCn1ccc2ccccc21)N1CCCC[C@H]1c1cccnc1 218096401 AFITXWWMGQRQSR-FQEVSTJZSA-N 333.435 4.180 70 50 EIIA biogenic Cc1nc([C@H](C)N(C)C(=O)c2cc3ccccc3n2C)c(C)s1 218405010 FBZTVDGWNSDDDZ-NSHDSACASA-N 327.453 4.085 70 50 EIIA O[C@H](C[C@H]1CCCN1c1nc2cc(F)ccc2o1)c1ccc(F)cc1 161161830 WHCDQGMELVRZCB-NVXWUHKLSA-N 344.361 4.199 70 50 EIIA O=C(CCc1c[nH]c2ccccc12)N1CCCC[C@H]1c1cccnc1 217961453 POBIZGDMMPXDST-FQEVSTJZSA-N 333.435 4.249 70 50 EIIA biogenic Cn1ccc2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc21 218496069 REKAKZULHZAHRZ-SFHVURJKSA-N 344.418 4.032 70 50 EIIA O=S(=O)(Cl)c1ccc(Oc2ccccc2C(F)(F)F)cc1 100424822 ALXSEJVVJNYXOD-UHFFFAOYSA-N 336.718 4.425 70 50 EIIA CN(C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1)C1CCCCCCC1 160355888 DUCIANYEBPLQDW-LJQANCHMSA-N 346.471 4.431 70 50 EIIA Cc1cc([C@H]2CCCCN2C(=O)c2csc3c2CCCC3)no1 218453874 TWIMPALTAOSSIZ-MRXNPFEDSA-N 330.453 4.291 70 50 EIIA CCCCn1ncc(NC(=O)N2CCc3ccccc3[C@@H]2C)c1C 159682836 CHTXHTYLPWQOIL-AWEZNQCLSA-N 326.444 4.143 70 50 EIIA CC[C@@](C)(NC(=O)c1ccc(F)cc1C(F)(F)F)c1nccs1 160563680 ZDIQEUMGXOTEDW-CQSZACIVSA-N 346.349 4.356 70 50 EIIA C[C@H]1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)[C@@H](c2ccco2)C1 161292001 VYHDFFOAETXVGY-DZGCQCFKSA-N 330.432 4.236 70 50 EIIA CN(Cc1noc(C2CCC2)n1)C(=O)c1ccccc1-c1ccccc1 218277947 DQFLURAQNCOQJU-UHFFFAOYSA-N 347.418 4.276 70 50 EIIA Cc1cc([C@@H]2CCCCN2C(=O)c2csc3c2CCCC3)no1 218453797 TWIMPALTAOSSIZ-INIZCTEOSA-N 330.453 4.291 70 50 EIIA CC[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(OC)cc1 160525417 RJGGOOLXVOPXGR-KRWDZBQOSA-N 338.451 4.165 70 50 EIIA C[C@H](NC(=O)Nc1ccc(COC2CCCC2)cc1)c1cccnc1 160506538 KXTDMRBATYMSNQ-HNNXBMFYSA-N 339.439 4.424 70 50 EIIA C[C@H]1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)[C@H](c2ccco2)C1 161291745 VYHDFFOAETXVGY-ZFWWWQNUSA-N 330.432 4.236 70 50 EIIA CC(C)[C@H](NC(=O)c1ccco1)c1nc2ccccc2n1C(C)C 218138575 WGFZGDYWWBKNPG-KRWDZBQOSA-N 325.412 4.337 70 50 EIIA CC1=C(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CCCO1 160897453 FRCCBMQYFFSKEE-OAHLLOKOSA-N 328.437 4.044 70 50 EIIA CC(C)c1cc(C(=O)N(C)C[C@@H]2CCCCO2)c(O)c(C(C)C)c1 217756393 GXPPZYDFKVUJGJ-INIZCTEOSA-N 333.472 4.280 70 50 EIIA CC(=O)NC1CCC(N[C@@H](Cc2ccccc2)c2cccs2)CC1 161492031 ZLGFIMHCCVATOP-ACBHZAAOSA-N 342.508 4.069 70 50 EIIA O=S(=O)(Cl)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1 100415945 IIWSOBCPCYQZKH-UHFFFAOYSA-N 336.718 4.425 70 50 EIIA C[C@@H]1CCN(C(=O)Nc2ccc([S@](C)=O)cc2)[C@@H](c2ccco2)C1 161128622 NRNIZVUHUVFVLY-VTPJWHAVSA-N 346.452 4.022 70 50 EIIA CCC[B-]1(CCC)NC(N(CC)CC)=Nc2sc3ccccc3[n+]21 169795520 MKHNNCURLSCLNP-UHFFFAOYSA-N 344.337 4.232 70 50 EIIA O=S(=O)(Cl)c1ccc(Oc2ccc(Br)cc2)cc1 100262778 PLFIHRLMNDKZGJ-UHFFFAOYSA-N 347.617 4.169 70 50 EIIA CN(C(=O)Nc1ccc(O[C@H]2CCOC2)cc1)C1CCCCCCC1 160356037 DUCIANYEBPLQDW-IBGZPJMESA-N 346.471 4.431 70 50 EIIA O=C([C@H]1CCC[C@H](O)C1)N(CCC1=CCCCC1)Cc1ccccc1 218565814 GSDCRYGIIISHHJ-SFTDATJTSA-N 341.495 4.457 70 50 EIIA CSc1ccccc1NC(=O)c1cc(-c2csc(C)n2)cn1C 159855140 BTMVQOHMFSHQJW-UHFFFAOYSA-N 343.477 4.431 70 50 EIIA C[C@H](C(=O)N(C)Cc1ccon1)c1ccc(-c2ccccc2)c(F)c1 216979168 VZDTVWOFENBBQT-AWEZNQCLSA-N 338.382 4.243 70 50 EIIA c1ccc(N2CCCN(Cc3ccc([C@H]4CCCO4)s3)CC2)cc1 216868327 COLQWGWHGVHNNN-LJQANCHMSA-N 342.508 4.312 70 50 EIIA Cc1csc(CNC(=O)c2cc(N3CCCCC3)ccc2Cl)n1 217841700 RDUPSHVCTXIAHG-UHFFFAOYSA-N 349.887 4.025 70 50 EIIA Cc1cccc2sc(NC(=O)c3csc([C@@H]4CCCO4)n3)nc12 160438885 OXMDCLODSVBMIL-NSHDSACASA-N 345.449 4.165 70 50 EIIA O=C(c1ccccc1)N1CCC(CN[C@@H]2CCCc3ccccc32)CC1 161281563 KPAKKJRLDDTSKX-JOCHJYFZSA-N 348.490 4.206 70 50 EIIA CC(C)[C@H](NC(=O)c1ccccn1)c1nc2ccccc2n1C(C)C 218352481 XJTMSGJWKADACX-SFHVURJKSA-N 336.439 4.139 70 50 EIIA Cn1cc(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc21 218008729 XOXWMQGNXXHREA-FQEVSTJZSA-N 347.462 4.260 70 50 EIIA biogenic C[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(F)cc1F 160521863 CGZNSYBYPQSYAL-ZDUSSCGKSA-N 330.378 4.045 70 50 EIIA O[C@]12CCCC[C@@H]1CN(Cc1csc(Nc3ccccc3)n1)CC2 161117403 VVZSLQXGIPZXFA-BEFAXECRSA-N 343.496 4.014 70 50 EIIA O=C(NCCc1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2 217276552 XEADMNCQZDAHPK-UHFFFAOYSA-N 346.902 4.398 70 50 EIIA CC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C)c(C)s1 218485503 JAHLHNWYRVVDIL-OAHLLOKOSA-N 327.453 4.051 70 50 EIIA Cc1noc(C)c1[C@H](C)CC(=O)Nc1cc(C2CCCCC2)nn1C 159945233 BZBQQPULFSSIKD-GFCCVEGCSA-N 344.459 4.205 70 50 EIIA c1ccc([SiH](c2ccccc2)C2c3ccccc3-c3ccccc32)cc1 169817278 UXPVXNOSGMAFBG-UHFFFAOYSA-N 348.521 4.380 70 50 EIIA O=S(=O)(Cl)c1csc(C(F)(F)F)c1-c1ccccc1 95671315 OSYDWXUOQYZLKB-UHFFFAOYSA-N 326.748 4.361 70 50 EIIA C[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(F)cc1F 160522033 CGZNSYBYPQSYAL-CYBMUJFWSA-N 330.378 4.045 70 50 EIIA CCN(Cc1ccnc(C(C)C)n1)[C@H](C)Cc1ccc(OC)cc1 218588223 XTPDPYUDDQTBPX-MRXNPFEDSA-N 327.472 4.062 70 50 EIIA COCc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCc3sccc32)o1 161209038 AVCABLLPUWIYAI-HZPDHXFCSA-N 345.464 4.271 70 50 EIIA CC(C)[C@H](NC(=O)c1cccnc1)c1nc2ccccc2n1C(C)C 218407293 YJMKBILNFFFUDL-SFHVURJKSA-N 336.439 4.139 70 50 EIIA CCc1onc(C)c1NC(=O)Nc1cccc(Oc2ccncc2)c1 160320201 FISZVQGEMJVFSX-UHFFFAOYSA-N 338.367 4.377 70 50 EIIA Cn1c(S[C@@H]2CCCCc3ccccc32)nnc1-c1ccccn1 159494425 ATTYBTUFAROCOO-QGZVFWFLSA-N 336.464 4.437 70 50 EIIA COc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1ccccn1 217462882 QDJRCJFATOKWFL-INIZCTEOSA-N 330.815 4.111 70 50 EIIA CC[C@H](C)[C@H](NC(=O)c1nc(C)sc1C)c1nc2ccccc2[nH]1 218313294 MQMHWASLRCGGRV-BONVTDFDSA-N 342.468 4.153 70 50 EIIA CC[C@H](C(=O)Nc1nn(-c2ccccc2)cc1C)c1ccc(F)cc1 159857780 KXXVTPKEJPYTCB-SFHVURJKSA-N 337.398 4.452 70 50 EIIA C[C@H](NC(=O)Nc1ccc(COC2CCCC2)cc1)c1ccccn1 160494367 TWRQBWZHPSPSGP-HNNXBMFYSA-N 339.439 4.424 70 50 EIIA