smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4209302 GHJQYYZGMPQMTH-FYJGNVAPSA-N 396.403 0.953 50 50 GCGA CCN1C[C@H](C(=O)NNC(=O)Nc2ccc(S(C)(=O)=O)cc2)CCC1=O 1875266359 DJHPFKKZJNDGAE-LLVKDONJSA-N 382.442 0.501 50 50 GCGA CCCn1c(=O)c(C(=O)NNC(=O)CC(=O)OCC)c(O)c2ccccc21 100521555 OUIYPKQNCZNVRU-UHFFFAOYSA-N 375.381 0.831 50 50 GCGA CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccccc1 4599734 BFFMNAQDXVIGKS-MPBWTNTLSA-N 380.408 0.639 50 50 GCGA N#CC1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C#N)[C@@H]1c1ccncc1 8642991 SWOLGLRRWYBWSV-VHEJECIDSA-N 384.424 0.651 50 50 GCGA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1 2913118 CSJUCUGYJKRYDN-REZTVBANSA-N 386.328 0.582 50 50 GCGA CC(=O)N1CCC(C(=O)NN[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 97922829 ZUIZWKLBBMIDHW-HNNXBMFYSA-N 376.388 0.337 50 50 GCGA O=C(CI)NCCCCCC(=O)ON1C(=O)CCC1=O 2504603 GRNALJOZUYFKSS-UHFFFAOYSA-N 396.181 0.705 50 50 GCGA in-vitro Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@@H](Br)[C@@H]12 100970468 OCZZABDVLFESSM-QKSJJKGVSA-N 377.036 0.787 50 50 GCGA Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@H](Br)[C@@H]12 100970470 OCZZABDVLFESSM-MPZDYKMXSA-N 377.036 0.787 50 50 GCGA O=C(N/N=C/c1ccccc1C(=O)O)C(=O)N/N=C/c1ccccc1C(=O)O 1684466 ZHQPUTANDXHQJG-LQGKIZFRSA-N 382.332 0.683 50 50 GCGA CS(=O)(=O)SCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 22051842 CQPWMXNDGWWWHG-NHCYSSNCSA-N 381.545 0.521 50 50 GCGA in-vitro COc1ccc(/C(C[C@@]2(O)C(=O)Nc3ccccc32)=N\NC(=O)NN)cc1O 5808897 WEBKRLJBDXRZOI-FPJJECCMSA-N 385.380 0.508 50 50 GCGA O=C(NNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-])C1CCCC1 738134241 HQKMLTLDFLGNOU-UHFFFAOYSA-N 381.374 0.275 50 50 GCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Br)cc1 942827 KAZBLLKXYVUEHA-CKLBDGOISA-N 381.190 0.171 50 50 GCGA O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N/N=C/c1ccc2c(c1)OCO2 1686771 RQETWKWXXXICOJ-OKXCLTPOSA-N 382.332 0.744 50 50 GCGA COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21 1087814 JUAOZELYSGPETN-HXUWFJFHSA-N 393.355 0.840 50 50 GCGA COc1cc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc(OC)c1OC(C)=O 100328051 ZEKUDQXTZUQAPI-VDLQQMNMSA-N 390.396 0.981 50 50 GCGA O=Cc1c(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cccc1B(O)O 2325826357 ZRJFVHVHVCYQNB-UHFFFAOYSA-N 396.208 0.223 50 50 GCGA Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@H]2[C@@H](Br)[C@@H](Br)[C@H]21 222339307 OCZZABDVLFESSM-JQVLLDJOSA-N 377.036 0.787 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(O)cc1 340842002 LCCWZDAVFCORHA-LWLPBDFMSA-N 387.417 0.922 50 50 GCGA Cc1cnn(C)c1S(=O)(=O)NNC(=O)c1cc(Br)cn1C 253418026 XUXGOTYJGLTLFI-UHFFFAOYSA-N 376.236 0.453 50 50 GCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NC2CCCCC2)C1 13322380 OOKCEPJSDVYUKJ-LBPRGKRZSA-N 376.548 0.876 50 50 GCGA COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)c([N+](=O)[O-])cc1OC 4976928 OOXGUDRJRAEXNW-LDADJPATSA-N 379.417 0.700 50 50 GCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(C(C)(C)C)cc2)n(C)c1=O 1475226 PGAPEJOBFJDADK-LSHDLFTRSA-N 396.451 0.882 50 50 GCGA CN(C)CC1CCN(c2ccc(NC(=O)C(=O)NN=c3cncc[nH]3)cc2)CC1 1875260776 MCCHBQRWOIXKDS-UHFFFAOYSA-N 397.483 0.758 50 50 GCGA CCCOc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 13563721 NVVPKBIVJKLZKU-UFFVCSGVSA-N 398.423 0.373 50 50 GCGA biogenic Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c(F)cccc2Cl)n(C)c1=O 1253356 WOABWWFLVODZCU-CGOBSMCZSA-N 392.778 0.377 50 50 GCGA Nc1ncnc(NNC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-] 9391668 HQSJWEZIMAXKMS-UHFFFAOYSA-N 399.289 0.859 50 50 GCGA O=C(CCl)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1875384437 PCTVAZBVWKUUMV-UHFFFAOYSA-N 387.889 0.655 50 50 GCGA NNC(=O)C(=O)N/N=C1\CCC[C@H]1C(=O)CCC(=O)Nc1ccc(Cl)cc1 102308876 ORPVAENJEJFUAI-IHYLXSPPSA-N 393.831 0.890 50 50 GCGA CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1 6262407 FBSUDIFTJPWHPL-UHFFFAOYSA-N 377.378 0.997 50 50 GCGA C=CC(=O)N1CCCc2cc(C(=O)NNC(=O)c3ccc(=O)n(C)c3)ccc21 2325889675 IFSFONZVQKZKCK-UHFFFAOYSA-N 380.404 0.925 50 50 GCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc3ccccc23)n(C)c1=O 1477370 WHCMIBVUXYQZSL-LSHDLFTRSA-N 390.403 0.737 50 50 GCGA COC(=O)CC[C@H](Cc1ccccc1)NC(=O)c1ccc(B(O)O)c(C=O)c1 2325873687 PVVUPTDUZIEKMJ-QGZVFWFLSA-N 383.209 0.473 50 50 GCGA CCOC(=O)C1=C(C)SC(=CC(C#N)=C(N)N2CCN(CCO)CC2)C1=O 2041542985 KOHVLMJRJIALHV-UHFFFAOYSA-N 392.481 0.327 50 50 GCGA CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 239275169 BGMTWABTHDGCHS-QDEPRCCBSA-N 392.408 0.844 50 50 GCGA O=C(NCCCS(=O)(=O)c1ccc(Cl)cc1)c1cc(B(O)O)ccc1F 1450534648 MYIAZYFHKDTCMK-UHFFFAOYSA-N 399.636 0.753 50 50 GCGA CCN1C[C@@H](C(=O)NNC(=O)Nc2ccc(S(C)(=O)=O)cc2)CCC1=O 1875266360 DJHPFKKZJNDGAE-NSHDSACASA-N 382.442 0.501 50 50 GCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccco2)c2ccccc21 252679671 PVLGLFPTUCRQLR-UHFFFAOYSA-N 384.348 0.050 50 50 GCGA CC/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(O)cc1 5024896 IMDKHBQSJTWCCR-DEDYPNTBSA-N 384.396 0.070 50 50 GCGA COc1ccc(S(=O)(=O)NNC(=O)[C@H]2CC(c3cccnc3)=NO2)cc1 1399012 SZINLKMKCZGPEH-OAHLLOKOSA-N 376.394 0.593 50 50 GCGA COC(=O)CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(B(O)O)c(C=O)c1 2325873686 PVVUPTDUZIEKMJ-KRWDZBQOSA-N 383.209 0.473 50 50 GCGA O=C(CI)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 71766942 YRWBLCUITDTYCT-ONGXEEELSA-N 380.138 0.540 50 50 GCGA C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@H](Br)[C@H]1Br 252427884 JEQFXAMKNCQDHN-UBDLIOOBSA-N 397.019 0.369 50 50 GCGA NC(=O)N/N=C(/c1nc2ccccc2[nH]c1=O)[C@H](O)c1ccc([N+](=O)[O-])cc1 5398901 VKBZFVSCBZBBHT-PJMHOZITSA-N 382.336 0.937 50 50 GCGA CC(=O)N1CCC(C(=O)NN[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 1069100 ZUIZWKLBBMIDHW-OAHLLOKOSA-N 376.388 0.337 50 50 GCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1 1875371645 HWVNXSIAOHNZDK-LBPRGKRZSA-N 393.469 0.165 50 50 GCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2ccccc2)cc1 944996 VZUCVUOXXYJANY-UFFVCSGVSA-N 394.391 0.599 50 50 GCGA CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 239275168 BGMTWABTHDGCHS-MPZWGZMNSA-N 392.408 0.844 50 50 GCGA COc1ccc(/C(C[C@]2(O)C(=O)Nc3ccccc32)=N\NC(=O)NN)cc1O 5670790 WEBKRLJBDXRZOI-QLTNSANVSA-N 385.380 0.508 50 50 GCGA Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@H]2[C@H](Br)[C@@H](Br)[C@H]21 254902365 OCZZABDVLFESSM-INGFRUDASA-N 377.036 0.787 50 50 GCGA CN1CCN(CN2C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)CC1 19790918 BJURNHYIGZEBES-PYCFMQQDSA-N 378.436 0.767 50 50 GCGA NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O 897234 LMJSLTNSBFUCMU-QMMMGPOBSA-N 380.662 0.821 50 50 GCGA biogenic,world CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O 169746649 GXJABQQUPOEUTA-RDJZCZTQSA-N 384.245 0.361 50 50 GCGA fda C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Br)cc1 942829 KAZBLLKXYVUEHA-LHGJSEJASA-N 381.190 0.171 50 50 GCGA O=C(CI)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 6093266 YRWBLCUITDTYCT-MWLCHTKSSA-N 380.138 0.540 50 50 GCGA CS(=O)(=O)N1CCC(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 16346237 VAUWPGFWAJKJBQ-UHFFFAOYSA-N 385.402 0.419 50 50 GCGA Cc1c(C(=O)N/N=C/c2coc3ccccc3c2=O)nnn1-c1nonc1N 22077365 OQBTUDRJYWERME-NGYBGAFCSA-N 380.324 0.411 50 50 GCGA CCOC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C 1063222 MNSURVNRXILGEO-FQEVSTJZSA-N 397.387 0.863 50 50 GCGA Cc1ccc(B(O)O)cc1OCCCN1CCN(C(=O)OC(C)(C)C)CC1 230529279 DGCHXMDEGPVSAW-UHFFFAOYSA-N 378.278 0.996 50 50 GCGA O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1 739886708 VRJJPLOZXZLORI-UHFFFAOYSA-N 392.389 0.708 50 50 GCGA O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1)c1ccccc1 914708907 NBPOWHIBUFMLQH-UHFFFAOYSA-N 379.394 0.375 50 50 GCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)C1 245226280 OCHVHRWOGALFMU-XUXIUFHCSA-N 388.559 0.732 50 50 GCGA O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 100159285 CRKYKLQWHFYTOY-WEJVIZDESA-N 381.020 0.849 50 50 GCGA Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2 969944 PVPRKBSYYSVKMA-IBGZPJMESA-N 379.328 0.752 50 50 GCGA CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5224446 WOWNQYXIQWQJRJ-UXXRCYHCSA-N 389.382 0.172 50 50 GCGA biogenic,in-vitro O=C1CC[C@H](N2Cc3c(NC(=O)CBr)cccc3C2=O)C(=O)N1 1857798247 XOARTDHNORUPJT-NSHDSACASA-N 380.198 0.781 50 50 GCGA COCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C 8829903 UZESHUWKNHTNLO-UHFFFAOYSA-N 378.296 0.794 50 50 GCGA COc1ccc(CC(=O)NNC(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1 9210461 FSZHAPQTVUBAMS-UHFFFAOYSA-N 376.438 0.878 50 50 GCGA O=Cc1cc(C(=O)NCCc2ccn(-c3cccc(F)c3)n2)ccc1B(O)O 2325873674 PNPBNGINTPWAIG-UHFFFAOYSA-N 381.172 0.476 50 50 GCGA O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 100879001 CRKYKLQWHFYTOY-OZHUNRTBSA-N 381.020 0.849 50 50 GCGA OCCOCCOCCOCCOCCOCCOCCBr 1542984456 PVCTXGYCIVAGIV-UHFFFAOYSA-N 389.283 0.473 50 50 GCGA CN(CC(=O)NNC(=O)c1cnccn1)S(=O)(=O)c1ccc2ccccc2c1 5077443 GUAAKIKHIXJPQY-UHFFFAOYSA-N 399.432 0.712 50 50 GCGA COc1ccc(C(=O)NNS(=O)(=O)c2ccc(CC(=O)O)cc2)cc1OC 737930099 LIIJUGOYHOHFAV-UHFFFAOYSA-N 394.405 0.954 50 50 GCGA COC(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2853823 VKZRRXIMCJGDJN-UHFFFAOYSA-N 382.427 0.835 50 50 GCGA NC(=O)N/N=C(/c1nc2ccccc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 5398905 VKBZFVSCBZBBHT-MNAFEPAFSA-N 382.336 0.937 50 50 GCGA COC(=O)N/N=C1\C(=N)O[C@@H](c2ccc3c(c2)OCO3)\C1=N/NC(=O)OC 25585588 GMSFZNDTFZUUOB-UAKOIMGZSA-N 377.313 0.888 50 50 GCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)cc1 15990162 QPKYCDJORCUZRV-FRKPEAEDSA-N 381.190 0.173 50 50 GCGA O=C(N/N=C/c1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210550 YCVVWEHMDXGYLV-FYJGNVAPSA-N 396.403 0.953 50 50 GCGA CC(=O)O[C@H]([C@@H](O)C=O)[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C 170156938 DGPMSALVNCCUAW-GBJTYRQASA-N 378.494 0.792 50 50 GCGA O=C(Cn1nc2ccccn2c1=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCl 1875383587 ZYRNJBXTTXMDSR-RDTXWAMCSA-N 399.838 0.633 50 50 GCGA CCO[C@@H]1CN(C(=O)Cn2nnc3ccccc32)C[C@H]1CNC(=O)CCl 1875383254 MIJWPIYUZGJFFM-IUODEOHRSA-N 379.848 0.650 50 50 GCGA Cc1cc2c(c(=O)o1)[C@]1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2 969945 PVPRKBSYYSVKMA-LJQANCHMSA-N 379.328 0.752 50 50 GCGA NNC(=O)C(=O)N/N=C1\CCC[C@H]1C(=O)CCC(=O)Nc1cccc(Cl)c1 102308888 JUZLGRHTZGULEH-IHYLXSPPSA-N 393.831 0.890 50 50 GCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)C1 245226279 OCHVHRWOGALFMU-FQUUOJAGSA-N 388.559 0.732 50 50 GCGA NNC(=O)C(=O)N/N=C1\CCC[C@@H]1C(=O)CCC(=O)Nc1cccc(Cl)c1 102308881 JUZLGRHTZGULEH-GLXUHCQUSA-N 393.831 0.890 50 50 GCGA CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O 169897614 GXJABQQUPOEUTA-DOTOQJQBSA-N 384.245 0.361 50 50 GCGA CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 239275167 BGMTWABTHDGCHS-KAHPBISDSA-N 392.408 0.844 50 50 GCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)C1 2325889152 BQJNWGIPLPTDMC-GFCCVEGCSA-N 383.408 0.119 50 50 GCGA Cn1c(NNC(=O)C2CCC3(CC2)NC(=O)NC3=O)nc2ccccc2c1=O 1339020000 JLXQODCNJLAAGH-UHFFFAOYSA-N 384.396 0.145 50 50 GCGA O=C1CC[C@@H](N2Cc3c(NC(=O)CBr)cccc3C2=O)C(=O)N1 1857798246 XOARTDHNORUPJT-LLVKDONJSA-N 380.198 0.781 50 50 GCGA CCOC(=O)[C@@H](CSSC[C@H](NC(C)=O)C(=O)OCC)NC(C)=O 17259727 CVDZZQOJAVNZAZ-TXEJJXNPSA-N 380.488 0.503 50 50 GCGA NNC(=O)C(=O)N/N=C1\CCC[C@@H]1C(=O)CCC(=O)Nc1ccc(Cl)cc1 102308872 ORPVAENJEJFUAI-GLXUHCQUSA-N 393.831 0.890 50 50 GCGA COC(=O)[C@H](CCSC(F)(F)F)NC(=O)c1ccc(B(O)O)c(C=O)c1 2325873329 DDCSZWHRYQWMML-NSHDSACASA-N 393.148 0.093 50 50 GCGA CCCCCn1nc(C(=O)NNC(=O)c2cc(=O)n(C)o2)c2ccccc2c1=O 225702747 UNVSXBFNSWNLEL-UHFFFAOYSA-N 399.407 0.953 50 50 GCGA O=C(CCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C\c1ccc(O)cc1O 4582221 QFKKKJBROSRVFG-KFSYKRRRSA-N 386.364 0.890 50 50 GCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCCc2ccccc2)C1 13322452 GJZKRXZMYCWZBS-OAHLLOKOSA-N 398.554 0.786 50 50 GCGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc2ccccc2[nH]c1=O 17421190 ZJPLTORTPRCKML-YBFXNURJSA-N 384.417 0.957 50 50 GCGA N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)N1CCOCC1 957009 YNWPQGZWKXECAQ-FYWRMAATSA-N 395.419 0.297 50 50 GCGA OB(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169989632 PMOBXFBCSAQLOY-UHFFFAOYSA-N 380.328 0.744 50 50 GCGA Cc1cc(C)cc(C(=O)N2CCN(C(=O)c3ccc(B(O)O)c(C=O)c3)CC2)c1 2325873503 JGENHXNAKFDGPV-UHFFFAOYSA-N 394.236 0.394 50 50 GCGA C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1 5024414 VYQZKWFHJWEBLB-KEBDBYFISA-N 388.815 0.628 50 50 GCGA Cc1cc(B(O)O)ccc1OCCCN1CCN(C(=O)OC(C)(C)C)CC1 230536657 LITHFYCZGVSQQQ-UHFFFAOYSA-N 378.278 0.996 50 50 GCGA O=C(NNC(=O)[C@H]1COCCN1)c1nn(-c2ccccc2)c2c1CCCCC2 952988877 FVSWERORWVNGAS-MRXNPFEDSA-N 383.452 0.891 50 50 GCGA CCCNC(=S)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 17078561 VFJMDUNDCBHSRB-ZDUSSCGKSA-N 384.527 0.993 50 50 GCGA O=C(NNC(=O)[C@@H]1COCCN1)c1nn(-c2ccccc2)c2c1CCCCC2 952988876 FVSWERORWVNGAS-INIZCTEOSA-N 383.452 0.891 50 50 GCGA COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5438220 GWTNLHGTLIBHHZ-SVNGYHJRSA-N 397.174 0.074 50 50 GCGA in-vitro CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1 1875387242 WTWQIUHSKVQLGJ-UHFFFAOYSA-N 385.917 0.887 50 50 GCGA O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239287384 CRKYKLQWHFYTOY-DTZILCLSSA-N 381.020 0.849 50 50 GCGA CC1(C)C[C@H](NC(=O)CNC(=O)CI)C(C)(C)N1O 2539312 YXKANJCJJAYVOU-QMMMGPOBSA-N 383.230 0.675 50 50 GCGA Cc1nn(CCC(=O)NNC(=O)[C@@H](C)n2cc([N+](=O)[O-])cn2)c(C)c1[N+](=O)[O-] 2743672 SEXRWFZALDQMNV-SNVBAGLBSA-N 394.348 0.312 50 50 GCGA COc1ccccc1/C=C/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 13598901 PXARSLUFRVKKSR-BPZAUWNOSA-N 396.407 0.258 50 50 GCGA O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239287383 CRKYKLQWHFYTOY-BKINIXOPSA-N 381.020 0.849 50 50 GCGA Cc1nn(C)c(NNC(=O)[C@@H]2[C@@H](C)OCC(=O)N2Cc2ccccc2)c1C#N 1875349714 JSLLYBPMHNETGN-DYVFJYSZSA-N 382.424 0.859 50 50 GCGA COc1ccc(OC)c(NC(=O)NNC(=O)CNC(=O)NCc2ccco2)c1 19892539 FFRHYQUGWWXKJW-UHFFFAOYSA-N 391.384 0.949 50 50 GCGA CO[Si](CCCNCCNCCC[Si](OC)(OC)OC)(OC)OC 169808758 HZGIOLNCNORPKR-UHFFFAOYSA-N 384.622 0.702 50 50 GCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCCc2ccccc2)C1 13322454 GJZKRXZMYCWZBS-HNNXBMFYSA-N 398.554 0.786 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(O)cc1 340842003 LCCWZDAVFCORHA-WFSQQTBHSA-N 387.417 0.922 50 50 GCGA O=C(CCl)N[C@@H]1CN(C(=O)C2(n3cnnn3)CCCCC2)C[C@H]1C1CC1 1875383411 SJACFORGUVOOFS-UONOGXRCSA-N 380.880 0.925 50 50 GCGA CCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OCC)NC(C)=O 4557328 CVDZZQOJAVNZAZ-RYUDHWBXSA-N 380.488 0.503 50 50 GCGA CC1CCN(c2ccc(/C=N/NC(=O)Cn3nnnc3N)cc2[N+](=O)[O-])CC1 16609330 OLVDCFQVJDKUQP-GIJQJNRQSA-N 387.404 0.550 50 50 GCGA CCCn1c(=O)c(C(=O)NNC(=O)CCC(=O)OC)c(O)c2ccccc21 100534800 WSMSDOGHVIGNDE-UHFFFAOYSA-N 375.381 0.831 50 50 GCGA COc1cc(/C=N/NC(=O)CC[C@@H]2C(=O)NN=C2C)cc(OC)c1OC(C)=O 100328046 ZEKUDQXTZUQAPI-PFHXIJNMSA-N 390.396 0.981 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(O)cc1 2082929070 LCCWZDAVFCORHA-CYBMUJFWSA-N 387.417 0.922 50 50 GCGA Cc1ccc(CN2CCCN(C(=O)c3ccc(B(O)O)c(C=O)c3)CC2)cc1 2325873685 PVKHMBVUTBZQSK-UHFFFAOYSA-N 380.253 0.835 50 50 GCGA C=CC(=O)N1CCC(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)CC1 1875365688 OTOPKUGNCONPGW-UHFFFAOYSA-N 393.469 0.165 50 50 GCGA Cc1nn(CCC(=O)NNC(=O)[C@H](C)n2cc([N+](=O)[O-])cn2)c(C)c1[N+](=O)[O-] 2743673 SEXRWFZALDQMNV-JTQLQIEISA-N 394.348 0.312 50 50 GCGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)C1 2325889153 BQJNWGIPLPTDMC-LBPRGKRZSA-N 383.408 0.119 50 50 GCGA CSc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 1475230 CBLNGUBTBTXWSH-UFWORHAWSA-N 386.437 0.306 50 50 GCGA CN1CCN(CN2C(=O)/C(=N\NC(=O)c3cccnc3)c3ccccc32)CC1 19882726 GWRXKQQBWNWJBH-PYCFMQQDSA-N 378.436 0.767 50 50 GCGA COc1ccc(C(=O)NNS(=O)(=O)c2ccc(CC(=O)O)cc2)c(OC)c1 737930479 OHWKVWACUKWJKO-UHFFFAOYSA-N 394.405 0.954 50 50 GCGA CN1CCN(S(=O)(=O)c2ccc(NNC(=O)c3ncccc3F)cc2)CC1 830805632 AEUGFYPIIBFORS-UHFFFAOYSA-N 393.444 0.914 50 50 GCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NC2CCCCC2)C1 13322378 OOKCEPJSDVYUKJ-GFCCVEGCSA-N 376.548 0.876 50 50 GCGA C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@H](Br)[C@@H]1Br 252427883 JEQFXAMKNCQDHN-LXZNWISVSA-N 397.019 0.369 50 50 GCGA CCOC(=O)[C@@H](CSSC[C@@H](NC(C)=O)C(=O)OCC)NC(C)=O 4557329 CVDZZQOJAVNZAZ-VXGBXAGGSA-N 380.488 0.503 50 50 GCGA COc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CC(c3cccnc3)=NO2)cc1 1399013 SZINLKMKCZGPEH-HNNXBMFYSA-N 376.394 0.593 50 50 GCGA CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCCc2ccccc2)C1 17078564 SEMIQBRDIDXXTR-AWEZNQCLSA-N 384.527 0.396 50 50 GCGA C#CCOCCOCCOCCOCCOCCNC(=O)CBr 214944090 GZGNQHUFSFEUGQ-UHFFFAOYSA-N 396.278 0.214 50 50 GCGA CCn1ncc(NC(=S)NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C 2802659 NJRHHTBOOATAPP-UHFFFAOYSA-N 380.434 0.951 50 50 GCGA CCOC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C 1063221 MNSURVNRXILGEO-HXUWFJFHSA-N 397.387 0.863 50 50 GCGA COC(=O)[C@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15221356 GWTNLHGTLIBHHZ-UHFZAUJKSA-N 397.174 0.074 50 50 GCGA COc1cccc(C(=O)NNS(=O)(=O)c2ccc(CC(=O)O)cc2)c1OC 1875262598 BGSIUVRWPILWKB-UHFFFAOYSA-N 394.405 0.954 50 50 GCGA COC(=O)N/N=C1\C(=N)O[C@H](c2ccc3c(c2)OCO3)\C1=N/NC(=O)OC 25585582 GMSFZNDTFZUUOB-JPMIAIBTSA-N 377.313 0.888 50 50 GCGA N#CC1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C#N)[C@H]1c1ccncc1 8642992 SWOLGLRRWYBWSV-STKCSNAVSA-N 384.424 0.651 50 50 GCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2)c2ccccc21 252679180 JCMBQHKKKZSVDH-UHFFFAOYSA-N 394.387 0.457 50 50 GCGA Cc1ccccc1S(=O)(=O)Nc1ccccc1C(=O)NNS(C)(=O)=O 1207031 FAQPQUVJSKEOAG-UHFFFAOYSA-N 383.451 0.990 50 50 GCGA CC(C)c1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 1475260 JSKJRHOCCDLZTG-ZVBGSRNCSA-N 382.424 0.707 50 50 GCGA O=C(CI)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 71766941 YRWBLCUITDTYCT-KOLCDFICSA-N 380.138 0.540 50 50 GCGA COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21 1087813 JUAOZELYSGPETN-FQEVSTJZSA-N 393.355 0.840 50 50 GCGA C=CC(=O)N1CCC(C(=O)NNC(=O)c2cc(Br)cn2C)CC1 2325889159 BZELZHLFLNOLRZ-UHFFFAOYSA-N 383.246 0.973 50 50 GCGA Cn1ncc(S(=O)(=O)NNC(=O)C(C)(C)C)c1I 827617278 HYQYURCWYKHEQB-UHFFFAOYSA-N 386.215 0.380 50 50 GCGA O[C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2ccccc2F)O[C@H]1CI 252693529 DOVMHDGVJXZRFX-MJDLHHQISA-N 384.141 0.447 50 50 GCGA biogenic O=C(O)COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1 4230338 WROUQJLMJQSKBZ-VCHYOVAHSA-N 391.405 0.579 50 50 GCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCCCSC)C1 13322382 DGNINITVRDXCMX-LLVKDONJSA-N 382.577 0.297 50 50 GCGA NS(=O)(=O)c1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1 5717054 QHWJKLWQGQBJGC-UHFFFAOYSA-N 396.812 0.387 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(O)cc1 2082929071 LCCWZDAVFCORHA-ZDUSSCGKSA-N 387.417 0.922 50 50 GCGA O=C(CSc1nnc(O)[nH]c1=O)N/N=C/c1ccc(Br)cc1 942823 XLSLXJQRELCVQP-LHHJGKSTSA-N 384.215 0.875 50 50 GCGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 1873235 CJVXQZIBKPTGAG-AWEZNQCLSA-N 385.288 0.987 50 50 GCGA Cc1cc(B(O)O)cc(C)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1 230541053 WHVGCEDEXIQUGR-UHFFFAOYSA-N 398.290 0.225 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(O)cc1 340842006 LCCWZDAVFCORHA-WPBJZHHJSA-N 387.417 0.922 50 50 GCGA C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cc(Br)ccc1O 17123304 FNSYMDDLCVPWHW-AWNIVKPZSA-N 384.150 0.855 50 50 GCGA O=C(CI)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 71766943 YRWBLCUITDTYCT-GXSJLCMTSA-N 380.138 0.540 50 50 GCGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 1873234 CJVXQZIBKPTGAG-CQSZACIVSA-N 385.288 0.987 50 50 GCGA O[C@H]1[C@H](O)[C@H](CI)O[C@H](Oc2ccccc2F)[C@H]1O 252693530 DOVMHDGVJXZRFX-OSUNSFLBSA-N 384.141 0.447 50 50 GCGA biogenic CN(C)S(=O)(=O)CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl 1875384705 VBJGFCIGRFHBMZ-UHFFFAOYSA-N 376.862 0.917 50 50 GCGA O=C(N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 15773600 ZCLNSUXCDSRTGK-UHFFFAOYSA-N 398.291 0.914 50 50 GCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCCCSC)C1 13322384 DGNINITVRDXCMX-NSHDSACASA-N 382.577 0.297 50 50 GCGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1Br 942538 UMVZBFWJKPJSIR-CKLBDGOISA-N 381.190 0.171 50 50 GCGA C[C@H]1CN(CC(=O)NNC(=O)c2ccc(C#N)cc2)CC[C@H]1N1CCN(C)CC1 242048059 VSHQUWZIUSALEN-QFBILLFUSA-N 398.511 0.277 50 50 GCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCc2ccccc2)C1 13322390 YTBMENXNLVUDJQ-CQSZACIVSA-N 384.527 0.744 50 50 GCGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1Br 942540 UMVZBFWJKPJSIR-LHGJSEJASA-N 381.190 0.171 50 50 GCGA CC(C)(C)OC(=O)N1CCN(CCOc2ccc(B(O)O)cc2Cl)CC1 230546099 CVSADKPSRPMWRB-UHFFFAOYSA-N 384.669 0.951 50 50 GCGA CCn1ncc(/C(C)=N/NC(=O)CS(=O)(=O)Cn2cc(Cl)cn2)c1C 6490017 SWHIRBPKNHVZFT-VCHYOVAHSA-N 386.865 0.974 50 50 GCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCc2ccccc2)C1 13322392 YTBMENXNLVUDJQ-AWEZNQCLSA-N 384.527 0.744 50 50 GCGA O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1OCc1ccccc1 942504 HPWMBSZLIOTBHY-UFFVCSGVSA-N 394.391 0.599 50 50 GCGA NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O 897236 LMJSLTNSBFUCMU-MRVPVSSYSA-N 380.662 0.821 50 50 GCGA biogenic,world C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 252427882 JEQFXAMKNCQDHN-HHOMIQKKSA-N 397.019 0.369 50 50 GCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(Br)cc1 31776175 QPKYCDJORCUZRV-APSNUPSMSA-N 381.190 0.173 50 50 GCGA CC1(C)C[C@@H](NC(=O)CNC(=O)CI)C(C)(C)N1O 3861713 YXKANJCJJAYVOU-MRVPVSSYSA-N 383.230 0.675 50 50 GCGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1 1875371644 HWVNXSIAOHNZDK-GFCCVEGCSA-N 393.469 0.165 50 50 GCGA CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(B(O)O)cc2F)CC1 230527874 FGFINSBWXXPWIQ-UHFFFAOYSA-N 382.241 0.827 50 50 GCGA COc1cc(C(=O)NNC(=O)c2cc(O)c(O)c(O)c2)cc(OC)c1OC 2167203 NRVYITXBYBZKSQ-UHFFFAOYSA-N 378.337 0.904 50 50 GCGA CO[Si](CCCNC(=O)NCCC[Si](OC)(OC)OC)(OC)OC 196571984 HSDGFGSXXVWDET-UHFFFAOYSA-N 384.578 0.822 50 50 GCGA CCCNC(=S)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 17078560 VFJMDUNDCBHSRB-CYBMUJFWSA-N 384.527 0.993 50 50 GCGA CC1=CC(C)=NS(=O)(=O)N1CC(=O)NCCSSCCC(=O)O 1875388582 HJVAOTZGSSKDNO-UHFFFAOYSA-N 381.501 0.884 50 50 GCGA Cc1nn(CC(=O)NNC(=S)NC[C@@H]2CCCO2)c(C)c1Br 1120662 XGPRAJVTPDXQQN-JTQLQIEISA-N 390.307 0.937 50 50 GCGA COc1ccc(OC)c(NC(=O)C(=O)NNS(=O)(=O)c2ccccc2)c1 4680142 LBSGBNXLMJBSSN-UHFFFAOYSA-N 379.394 0.652 50 50 GCGA CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCCc2ccccc2)C1 17078563 SEMIQBRDIDXXTR-CQSZACIVSA-N 384.527 0.396 50 50 GCGA CC(C)(C)OC(=O)NCCN(CCNC(=O)CCl)CCNC(=O)CCl 101649851 PIACGCJCZZRQJR-UHFFFAOYSA-N 399.319 0.523 50 50 GCGA COc1ccccc1C=C/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 1857524636 PXARSLUFRVKKSR-SOXHCTBESA-N 396.407 0.258 50 50 GCGA COC(=O)c1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 32633814 QTMZYCDKGGFRPC-FBHDLOMBSA-N 383.360 0.968 50 50 GCGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(O)cc1 340841927 LCCWZDAVFCORHA-BPKVKKHESA-N 387.417 0.922 50 50 GCGA NS(=O)(=O)c1cc(C(=O)NCC2(NC(=O)CCl)CCCCC2)co1 1875383667 BTDPDPXFVGKPGZ-UHFFFAOYSA-N 377.850 0.715 50 50 GCGA Cc1nn(CC(=O)NNC(=S)NC[C@H]2CCCO2)c(C)c1Br 1120660 XGPRAJVTPDXQQN-SNVBAGLBSA-N 390.307 0.937 50 50 GCGA C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1Cl 5024506 SAUQWGUUHZQJPN-KEBDBYFISA-N 388.815 0.628 50 50 GCGA