smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1ccccc1NC(=O)C(=O)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 104162251 PAZSTULZOSEHLE-INIZCTEOSA-N 406.314 1.935 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2sc(O)nc2C)N=N1 1875381820 IOULDDGMYFMFMA-LBPRGKRZSA-N 411.509 1.392 30 50 HDEA C[C@@H](C#N)S(=O)(=O)c1ccc(N=C(O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1 328596708 RJWKPSHBEMOUPK-WMLDXEAASA-N 415.471 1.680 30 50 HDEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 245309089 ARZXEJNEMADIMX-WIRSXHRWSA-N 424.413 1.332 30 50 HDEA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)C[n+]1cc(O)on1 19774265 YXJGLUHQARVIIR-SFHVURJKSA-O 403.503 1.480 30 50 HDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(Br)cc1 19867904 VTNGRJNUPYBFJG-INIZCTEOSA-N 408.296 1.639 30 50 HDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@@H]3CCN(C)C3=O)nc2c1=O 72475336 FOOKAAYHFCJWFB-OAHLLOKOSA-N 409.446 1.519 30 50 HDEA COc1ccc([C@@H]2C[C@@]34NC(=O)[C@@](C#N)([C@H]3C(C)C)[C@@]2(C#N)C(=N)N4NC(N)=O)cc1 245234863 FEJCMQJEMRLSPZ-LFDFRMOKSA-N 421.461 1.177 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)CO[C@H]2CCCOC2)c1 1875350197 DXFLUVXWNMZZNQ-LBPRGKRZSA-N 403.254 1.321 30 50 HDEA C#CCC(CC#C)C(=O)NCCC(C)(C)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 2325872798 NHZHWTREOYXVMR-HDICACEKSA-N 411.502 1.002 30 50 HDEA COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1 95522339 DXKWDVZDIBKOMF-HXUWFJFHSA-N 403.523 1.627 30 50 HDEA CC(=O)N1CCN(c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)CC1 6703515 WOEIEPMWBQIHIP-UHFFFAOYSA-N 407.474 1.644 30 50 HDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 245226637 HBBGEQSUIIBRLK-VZFKOPCXSA-N 422.441 1.818 30 50 HDEA N#Cc1ccc2ncc(CN3CCC[C@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)n2c1 328604444 JXIWCFJYKCCIMW-PXNSSMCTSA-N 419.489 1.171 30 50 HDEA N#Cc1cccc(NC(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1 2325898898 CQPNTKCMWZTCON-KRWDZBQOSA-N 403.398 1.963 30 50 HDEA Cn1c2ccccc2c2nnc(N/N=C3/C(=O)N(CC(=O)O)c4ccccc43)nc21 4182511 DFMKROFEVPVULS-HAVVHWLPSA-N 401.386 1.764 30 50 HDEA CN(C)[C@@H]1CCN(CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 77457406 NKNWIUMFDXUOMU-LJQANCHMSA-N 412.538 1.770 30 50 HDEA C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO 138047464 WXURHACBFYSXBI-RITAIXIWSA-N 410.457 1.844 30 50 HDEA N#CCCN(C[C@@H]1CCOC1)c1ncnc2c1ncn2CC1(CO)CCOCC1 826711419 DMWANWFZNCXTCY-INIZCTEOSA-N 400.483 1.372 30 50 HDEA O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(S(=O)(=O)O)cc1 109564270 BRRCTYIIDDWBOG-VLGSPTGOSA-N 408.413 1.592 30 50 HDEA N#CC1(C(=O)N[C@@H]2[C@H]3CC[C@@H]2CN(Cc2ccc(OCCO)cc2)C3)CCOCC1 1857681782 AQFGWPJLEBNWQP-KXTWHKPSSA-N 413.518 1.705 30 50 HDEA OCC#Cc1csc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)c1 20453037 KGLCWWLNRCOSJG-NHCUHLMSSA-N 412.559 1.244 30 50 HDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)CCN(CC)CC)C2 23354117 LCFBVIRIXZUZCW-SFHVURJKSA-N 403.571 1.672 30 50 HDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@]12C#N 230058140 QDYKSIOHXQHAOR-YTQUADARSA-N 400.435 1.927 30 50 HDEA C=CCc1c(C(=O)OC)ccc(Br)c1OCc1cc(=O)n(C)c(=O)n1C 225654554 XUMBBLYEFMBDTI-UHFFFAOYSA-N 423.263 1.941 30 50 HDEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 257356354 HOYYRILTTRZHTJ-CYYHDTDOSA-N 400.471 1.904 30 50 HDEA COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1 225832220 LEJHDYDBVWZACV-RABLLNBGSA-N 409.420 1.339 30 50 HDEA N#Cc1ccc(C(=O)NCC(=O)NCc2ccccc2CN2CCC(O)CC2)cc1 463325474 KCVVBRMGIJVONM-UHFFFAOYSA-N 406.486 1.561 30 50 HDEA CSCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O 16082672 RJWLAIMXRBDUMH-ZACQAIPSSA-N 401.573 1.505 30 50 HDEA in-vitro C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(O)CCCCC1)C2 14538480 WIRAKQGIPNAHNE-QGZVFWFLSA-N 402.539 1.684 30 50 HDEA N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1 2325897465 XREZQCVSXFAPES-KRWDZBQOSA-N 424.438 1.120 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2CCOc1ccccc1 6622387 NZFNDIBNUHKHKU-HYARGMPZSA-N 404.430 1.948 30 50 HDEA Cc1noc(C)c1S(=O)(=O)N1CC[C@@]2(CN(c3cccc(C#N)n3)CCO2)C1 1857690227 XFLSXCFAYVJRMQ-GOSISDBHSA-N 403.464 1.228 30 50 HDEA N#Cc1ccc(S(=O)(=O)CCN2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)cc1 170599784 SBKZRZHATYWQLE-GOSISDBHSA-N 424.482 1.516 30 50 HDEA C#CCN1C(=O)c2ccc(C(=O)N3CCN(C(C)(C)C)CC3(C)C)cc2S1(=O)=O 2325727424 MIPLZFLHZHAVKI-UHFFFAOYSA-N 417.531 1.799 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@@H](C)C(N)=O)nc2c1=O 72422389 ZNEKKZWOJNNVAK-LBPRGKRZSA-N 413.865 1.948 30 50 HDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 4785410 REZGUJXONBFQIW-QGZVFWFLSA-N 412.442 1.667 30 50 HDEA CN1CCN(c2cnn([C@@H]3CCCN(C/C(O)=N/Cc4ccco4)C3)c(=O)c2)CC1 328603949 HSJPYZSTSOVCMW-QGZVFWFLSA-N 414.510 1.382 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(O)[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)cc1 427998253 VBFRDXZHJFOINH-BYPXELQWSA-N 414.527 1.390 30 50 HDEA C=CCCC(=O)N1CC(=O)N(CCC(=O)OC)C[C@H](OCc2cccc(OC)c2)C1 14530547 JTKGYGNFTREAJZ-IBGZPJMESA-N 418.490 1.781 30 50 HDEA Cc1nc(CCN2C(=O)C[C@H]3[C@@H]2CCN3c2nccnc2C#N)nc2c1CCCC2 1857688722 YEXHSLVYHPBWKQ-OALUTQOASA-N 403.490 1.748 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(C(N)=O)cc2)c1 1875350418 MEFXNAARXXITFE-UHFFFAOYSA-N 422.260 1.467 30 50 HDEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)CC(=O)NC[C@@H]1CCCO1 225684381 UATVHQZKPPRWKT-ZDUSSCGKSA-N 408.455 1.339 30 50 HDEA N#CC1(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@H]3[C@H]5O)c2)CCCC1 408524923 AOFXUHJHLRKMAX-AEIBSFOJSA-N 415.515 1.643 30 50 HDEA COCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 5297007 MFJFWNUGIXIQID-GIJQJNRQSA-N 421.255 1.278 30 50 HDEA CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O 25724098 RJWLAIMXRBDUMH-IXDOHACOSA-N 401.573 1.505 30 50 HDEA in-vitro N#Cc1ccc(OC2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CC2)nc1 2325860754 SKQNVCUEEQHHCZ-KVZIAJEVSA-N 423.473 1.745 30 50 HDEA C#CCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccnc2c(C(N)=O)cnn12 2325873079 YHOJKYGDTICHLQ-HZPDHXFCSA-N 410.478 1.179 30 50 HDEA N#Cc1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(N)=O 5066838 QVWYDJMAYIAUCT-FERCGXDMSA-N 400.463 1.493 30 50 HDEA C[C@H](/N=C(/O)CN1C(=O)[C@@H](CCS(N)(=O)=O)N=C1O)c1ccc2ccccc2c1 328596216 XMHLPILCFJYXHE-BLLLJJGKSA-N 418.475 1.661 30 50 HDEA C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccccc12 2490479 KNYSSXZXAHBOCL-NRFANRHFSA-N 414.414 1.270 30 50 HDEA N#CC1(S(=O)(=O)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)CC1 2325851294 VOISSQXDQBDJDK-GOSISDBHSA-N 409.467 1.756 30 50 HDEA CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788207 JUMSBOKRGDETHL-AWEZNQCLSA-N 420.418 1.620 30 50 HDEA CO/N=[N+](\O)CC(=O)N1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc21 225293695 BHIFSZOVKRBNGQ-UHFFFAOYSA-N 407.428 1.610 30 50 HDEA C#CCCC(=O)N[C@H]1C[C@H]2C[C@@H](NC(=O)[C@@H]3CCS(=O)(=O)C34CCC4)C[C@H]2C1 2325872521 BDYIXZHWESOIGO-RZFLPCETSA-N 406.548 1.547 30 50 HDEA C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCc3sccc3[C@@H]2CC)c1=O 217159420 RNVDHLMGLBCFDC-HNNXBMFYSA-N 416.503 1.141 30 50 HDEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 257345499 WXURHACBFYSXBI-RAHCPDGKSA-N 410.457 1.844 30 50 HDEA C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=N1 2325894617 CRZDQJXEYAKZRH-UHFFFAOYSA-N 404.492 1.884 30 50 HDEA C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 13981739 HCAQGQIHBFVVIX-LYXAAFRTSA-N 408.470 1.745 30 50 HDEA in-vitro C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(CC)CCN(C)C)C2 20540700 PLXKTWIBBSTQOD-QGZVFWFLSA-N 405.612 1.999 30 50 HDEA CS(=O)(=O)OC[C@@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1[C@@]13C=C[C@@]21CC=CC3 247491312 BOSSPJDWKCROFO-HVKXIDHRSA-N 400.518 1.880 30 50 HDEA COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N@+](C)(CC(N)=O)CC3)OCO2 247637790 FNKMRJKLRPWELI-DFBJGRDBSA-O 412.466 1.900 30 50 HDEA biogenic CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 5295444 ZPBZJZRRWSDAPZ-AEOXGOBCSA-N 400.439 1.061 30 50 HDEA COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ncccc2C(F)(F)F)n1 6088311 HWATZEJQIXKWQS-UHFFFAOYSA-N 407.330 1.622 30 50 HDEA in-vitro NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 23115049 RPTKMAUFPCBUIP-UHFFFAOYSA-N 404.473 1.603 30 50 HDEA O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21 221543841 BFMFFUUIJDKFMW-CKEIUWERSA-N 402.362 1.182 30 50 HDEA CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)n1 223244429 IQFJZLQUEOHUNH-UHFFFAOYSA-N 402.461 1.700 30 50 HDEA C[N+](C)=C1C=CC(=NC(O)=C2C=CC(=[S@](=O)(O)[C@H]3CCS(=O)(=O)C3)C=C2)C=C1 334157965 CJFHFOUHUCIMTC-SFHVURJKSA-O 423.536 1.279 30 50 HDEA N#C[C@@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 4832621 XPGRJOAXSVRQOE-OLMMMNRUSA-N 414.259 1.749 30 50 HDEA C=CCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C 9057694 HLJRNZJWNGIJIF-VXLYETTFSA-N 417.267 1.828 30 50 HDEA C#CC[C@@]1(C(=O)N2CCN(CC(=O)NC3CC3)CC2)CCCN1C(=O)OC(C)(C)C 253432399 KCAXYQYREFPMPQ-QFIPXVFZSA-N 418.538 1.202 30 50 HDEA COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O 1217899 DFTVORNXBQIZFS-INIZCTEOSA-N 417.421 1.963 30 50 HDEA biogenic NC1=C(c2nc3ccccc3s2)C(=O)CN1CCS(=O)(=O)N1CCSCC1 218555955 XENAGUSMHNUGIJ-UHFFFAOYSA-N 424.573 1.187 30 50 HDEA COc1ccc([C@H](CC(=O)NCC#N)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585678 LHKQMDXSZOAVHX-ZDUSSCGKSA-N 402.403 1.841 30 50 HDEA biogenic C=C(C)Cn1c(N2CCN(c3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 634484 NECPIOYHCYWHSX-UHFFFAOYSA-N 414.897 1.979 30 50 HDEA C=CCn1c(-c2ccncc2)nn(CN2CCC[C@H](CNS(C)(=O)=O)C2)c1=S 917467686 XWWFVKJOMFOLQZ-OAHLLOKOSA-N 422.580 1.881 30 50 HDEA C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2ncnc3onc(C)c23)CC1 952879017 FOSHUEGJYUSARV-OAHLLOKOSA-N 416.482 1.062 30 50 HDEA COCCC(=O)N1C[C@@H]2CN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@]2(CO)C1 1772811390 SXHPQCDXEWJKBK-KKSFZXQISA-N 406.548 1.160 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@H](C)C(N)=O)nc2c1=O 72422390 ZNEKKZWOJNNVAK-GFCCVEGCSA-N 413.865 1.948 30 50 HDEA COCCC(=O)N1C[C@@H]2CN(Cc3ccc(C#CC(C)(C)O)s3)C[C@]2(CO)C1 1772811382 SXHPQCDXEWJKBK-HRAATJIYSA-N 406.548 1.160 30 50 HDEA O=C1CC[C@H](N2Cc3c(C#CC4CCN(CC5CC5)CC4)cccc3C2=O)C(=O)N1 2325897231 RNCAYTFXLCMDMQ-NRFANRHFSA-N 405.498 1.921 30 50 HDEA N#Cc1nccnc1N1CCN(C(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1 55360829 MPLNHFLNEKXQRB-UHFFFAOYSA-N 402.817 1.818 30 50 HDEA C#CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 15077201 DCXVHOSCKQPTRX-UHFFFAOYSA-N 405.520 1.598 30 50 HDEA C#CCCC1(CCNC(=O)c2cccc(N3N=C(C(=O)O)[C@H](CCO)C3=O)c2)N=N1 2325900699 GIRRWABRZWBZKA-HNNXBMFYSA-N 411.418 1.168 30 50 HDEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@H](O)CN1CCC(O)CC1 95522393 LNOYBZYDIXQHSP-HXUWFJFHSA-N 403.523 1.627 30 50 HDEA COc1cc(C#N)ccc1CN1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 328602371 BLLBCTGGXPWAON-ICSRJNTNSA-N 409.490 1.532 30 50 HDEA C=CCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21 12343766 GYQVVDBGGWKJBC-VLGSPTGOSA-N 414.446 1.629 30 50 HDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)CCN(CC)CC)C2 23354114 LCFBVIRIXZUZCW-GOSISDBHSA-N 403.571 1.672 30 50 HDEA C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2ncnc3onc(C)c23)CC1 952879011 FOSHUEGJYUSARV-HNNXBMFYSA-N 416.482 1.062 30 50 HDEA Cc1noc(C)c1S(=O)(=O)N1CC[C@]2(CN(c3cccc(C#N)n3)CCO2)C1 1857690228 XFLSXCFAYVJRMQ-SFHVURJKSA-N 403.464 1.228 30 50 HDEA NC(=O)NCCC[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O 2867347 AGBIWZMFBISIKO-QGZVFWFLSA-N 401.463 1.365 30 50 HDEA Cn1nc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1Cl 1875350655 WAYREBXUFIKXAV-UHFFFAOYSA-N 417.672 1.755 30 50 HDEA CC(=O)N1Cc2ccc(NC(=O)[C@H](C)N=C3NS(=O)(=O)c4ccccc43)cc2C1 1875261424 RMPJOVGOHGKNOI-LBPRGKRZSA-N 412.471 1.614 30 50 HDEA O=S1(=O)CC[C@H](N2CCN(C(O)=C3C=CC(=Nc4ncccn4)C=C3)CC2)C1 334159289 VCCQPJZFXFHSBO-KRWDZBQOSA-N 401.492 1.249 30 50 HDEA C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2730180 CPQQOQGQROWNKP-ZDUSSCGKSA-N 423.520 1.168 30 50 HDEA N#Cc1cccc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c1 299771376 VXGMVLLAPJINPF-NRFANRHFSA-N 410.518 1.637 30 50 HDEA CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)OC)cc2)C1=O 48564202 UZDRZEOOIXNUTE-UHFFFAOYSA-N 409.464 1.757 30 50 HDEA in-vitro C#CCCC1(CCC(=O)Nc2cc(C(N)=O)ccc2CN2C(=O)CN(C)C2=O)N=N1 2325894773 OOBZURLJVJRUKV-UHFFFAOYSA-N 410.434 1.474 30 50 HDEA N#Cc1cccc(NC(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325898899 CQPNTKCMWZTCON-QGZVFWFLSA-N 403.398 1.963 30 50 HDEA COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 19800097 VSQKHZOPAVYLSG-LICLKQGHSA-N 423.425 1.803 30 50 HDEA COC1(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)CCN(C(=O)c2cc(F)cc(C#N)c2)CC1 1857701498 LTXIPHZLNGPVGO-RCCFBDPRSA-N 401.438 1.612 30 50 HDEA C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO 138047366 WXURHACBFYSXBI-OGFJZFRXSA-N 410.457 1.844 30 50 HDEA C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(S(C)(=O)=O)cc2)c1 740842533 AOTPTBZIEHRORO-UHFFFAOYSA-N 420.512 1.274 30 50 HDEA CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(c3ccc([N+](=O)[O-])cc3)CN2)cc1 15919471 YNKGSRJUIWHFIY-UHFFFAOYSA-N 418.435 1.212 30 50 HDEA C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 66331828 WXURHACBFYSXBI-BDLZSTISSA-N 410.457 1.844 30 50 HDEA C=CCN(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100568397 JLKRPUMTZXRVQU-PTJJILBHSA-N 407.470 1.004 30 50 HDEA CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1 170623876 XHEQCBFNGUJNNB-UHFFFAOYSA-N 404.448 1.542 30 50 HDEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N(C)[C@H]3COC[C@@H]3O)nc2c1=O 72480565 UMTFIUIPRQNIDZ-OALUTQOASA-N 424.457 1.189 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)CO[C@@H]2CCCOC2)c1 1875350196 DXFLUVXWNMZZNQ-GFCCVEGCSA-N 403.254 1.321 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCO)C(=O)[C@]12C 253407046 JMPDRRXDKWDBFQ-PAGBRTJLSA-N 401.415 1.541 30 50 HDEA biogenic Cc1c(C#N)c(N2CCN(S(=O)(=O)N3CCOCC3)CC2)nc2ccccc12 1857674616 QCDSBSXMRMSPRW-UHFFFAOYSA-N 401.492 1.114 30 50 HDEA N#CC1(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@H]3[C@H]5O)cc2)CCCC1 408521373 RAUAWESVFPUCRJ-AEIBSFOJSA-N 415.515 1.643 30 50 HDEA N#Cc1ccc(N2CCC[C@@H](N3CCN(CCN4CCCOCC4)CC3)C2=O)cc1 170610749 CVWOCCDSLYVTGT-JOCHJYFZSA-N 411.550 1.394 30 50 HDEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@+](C)(CC(N)=O)CC3)OCO2 247693387 XTGFQJQJCDIKLY-DFBJGRDBSA-O 412.466 1.900 30 50 HDEA biogenic CN1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)CC1 22852996 AKNPZXNLNFJRGO-LJQANCHMSA-N 405.608 1.833 30 50 HDEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 257356356 HOYYRILTTRZHTJ-LDDHNZGVSA-N 400.471 1.904 30 50 HDEA CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 245284414 RSGJDGCYCMORSW-IFZYUDKTSA-N 420.510 1.721 30 50 HDEA CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 252458445 IHUHMYZXXMNEBL-AHIWAGSCSA-N 413.569 1.327 30 50 HDEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCOCC1 13944985 GBTJLWJNLVEEIO-UHFFFAOYSA-N 415.519 1.653 30 50 HDEA C#CCCC1(CCNC(=O)c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N=N1 2325893699 TVOSBGBJHFWSHI-UHFFFAOYSA-N 404.430 1.912 30 50 HDEA C=CCN1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 20725147 KQGVZMLDCLSGAH-UHFFFAOYSA-N 407.518 1.632 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2ccc(C3CC3)n2)c1 1875350137 BXMHGVVEWGNBTO-UHFFFAOYSA-N 409.265 1.900 30 50 HDEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccccc12 2051520 JHRUAMYIJYEZOL-OAQYLSRUSA-N 414.414 1.270 30 50 HDEA biogenic Cc1cc(C)nc(/N=C(/NC=C2C(=O)NC(=O)NC2=O)Nc2ccc(Cl)cc2)n1 2826631 XXVVYAXOWBNOGC-UHFFFAOYSA-N 413.825 1.686 30 50 HDEA C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCOCC1 9327881 PTQHATHIPWFAML-UHFFFAOYSA-N 419.482 1.735 30 50 HDEA C#CCn1ccc(CN(CCOC)Cc2nc(Nc3ccc(C)cc3)[nH]c(=N)n2)n1 1875264223 YXYIZYCJVCEYHF-UHFFFAOYSA-N 406.494 1.814 30 50 HDEA CCc1c(/C(O)=N/[C@@H](CO)CN2CCOCC2)nnn1-c1ccc(OC(C)C)cc1 328591464 CNHUAURQENPHOF-MRXNPFEDSA-N 417.510 1.615 30 50 HDEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 101892371 DEKOZJHYEARQFI-FSBZHLIISA-N 404.806 1.953 30 50 HDEA N#Cc1cc2c(nc1N1CC[C@H]3[C@@H]1CC(=O)N3Cc1nnc3n1CCC3)CCCC2 1857684908 JVXYFELFGQABPZ-ROUUACIJSA-N 403.490 1.750 30 50 HDEA COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1 252537441 LEJHDYDBVWZACV-QOWREQOWSA-N 409.420 1.339 30 50 HDEA C=C[C@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 248102933 OHCQJHSOBUTRHG-OPDIDFGUSA-N 410.507 1.520 30 50 HDEA biogenic,in-vitro CN(CC(=O)O/N=C(\N)c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl 6574669 XXMHSJSCGWLLJU-UHFFFAOYSA-N 417.274 1.873 30 50 HDEA CN1C(=O)C(C)(C)c2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@H]3C[C@H](C#N)C3)ccc21 2325872997 UWISVMNVEHJAII-HJWJTTGWSA-N 406.486 1.916 30 50 HDEA C#CCCC1(CCC(=O)N=c2nc(C3CN(C(=O)OC(C)(C)C)C3)[nH]n2C)N=N1 2325899566 LAKWXPFQRJGPEV-UHFFFAOYSA-N 401.471 1.866 30 50 HDEA Cn1c(=O)c2c(nc(N/N=C\c3ccc(O)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 56900460 WKHTTYLHGQCDSX-KSEXSDGBSA-N 422.420 1.773 30 50 HDEA CC(C)(O)C#Cc1ccc(CN2CCC(CNC(=O)[C@H]3CCC(=O)N3)CC2)s1 827714458 HKOVARYLPGTUEL-GOSISDBHSA-N 403.548 1.477 30 50 HDEA C=CCN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S 1815746 QGMQIWLCEVQBPT-QBFSEMIESA-N 402.501 1.876 30 50 HDEA C=CCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95871202 RUZLEKUIXNODKZ-GFEQUFNTSA-N 416.423 1.052 30 50 HDEA N#CCC1(CNC(=O)CCNS(=O)(=O)c2cccc(Br)c2)CC1 225488863 HWWNZYHNGJDKKD-UHFFFAOYSA-N 400.298 1.928 30 50 HDEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCO)C(=O)C[C@H]1C)C2=O 1848443432 RMMXBVANXPAOLB-KFLPGBLVSA-N 423.849 1.705 30 50 HDEA CCN1CCN(CCCN2CC3(CCN(c4ncccc4C#N)CC3)OC2=O)CC1 77426450 IBEKJZBPKFJATJ-UHFFFAOYSA-N 412.538 1.772 30 50 HDEA Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1 32603896 VTKMKUNXUMLCNH-MOSHPQCFSA-N 400.439 1.007 30 50 HDEA Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n(C[C@H]2CCCO2)c1C 241435157 NLEYUGVOVFFDAB-JKSUJKDBSA-N 408.524 1.213 30 50 HDEA C=CCOCCCN(CC(=O)NC)C(=O)[C@H]1CCc2nnc(-c3ccccc3)n2C1 1875387116 PIZAMBASHOEOSR-SFHVURJKSA-N 411.506 1.675 30 50 HDEA NC(O)=C1C=CC(=NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 334158117 RHMNBDFHXQYBOE-AWEZNQCLSA-N 402.476 1.557 30 50 HDEA C#CCCC1(CCNC(=O)c2cccc(N3N=C(C(=O)O)[C@@H](CCO)C3=O)c2)N=N1 2325900700 GIRRWABRZWBZKA-OAHLLOKOSA-N 411.418 1.168 30 50 HDEA Cc1c(C#N)c(NC(=O)CN2CCC(O)(C(N)=O)CC2)n(Cc2ccccc2)c1C 253415651 UPMCCTGSKIUUBB-UHFFFAOYSA-N 409.490 1.276 30 50 HDEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@@H]2[C@@H]1Oc1nc(=S)ccn12 71770632 HZZBBBBKSSXOCS-ZGKBOVNRSA-N 424.456 1.473 30 50 HDEA C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)cc1 170624349 FJVVAJLOJBKQDK-CQSZACIVSA-N 416.503 1.460 30 50 HDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 17082816 WMIJSAGZOZZEFK-FLBPPNCPSA-N 404.375 1.565 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@H]3CCNC3=O)nc2c1=O 72423617 RGBLYSWYCTYAHJ-AWEZNQCLSA-N 411.849 1.621 30 50 HDEA N#Cc1c(CCCNC(=O)CCc2ccc(=O)[nH]c2)nn(-c2ccc(F)cc2)c1N 225622314 SWTXDUVVOFLIDY-UHFFFAOYSA-N 408.437 1.835 30 50 HDEA Cc1[nH]c(=N[C@@H]2CN(C(=O)CN3CCC(C)CC3)C[C@H]2c2cnn(C)c2)ccc1C#N 1875312707 QUKJEYOYKSXDJE-LEWJYISDSA-N 421.549 1.556 30 50 HDEA C=CCn1cc(CN2CCC3(CC2)CN(CCN2CCN(CC)CC2)C(=O)O3)cn1 72418850 NZNMFWKSHUQVJS-UHFFFAOYSA-N 416.570 1.493 30 50 HDEA COc1ccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])cc1Br 19321434 ITWHPXILLGRDTI-UHFFFAOYSA-N 403.138 1.340 30 50 HDEA CC(C)(O)C#Cc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)cc1 23373364 ODYUAFVNVRILHG-GOTSBHOMSA-N 420.557 1.571 30 50 HDEA CCN1CCN(CCCN2CC3(CCN(c4ccc(C#N)cn4)CC3)OC2=O)CC1 77524408 AFONWERKCIYYAZ-UHFFFAOYSA-N 412.538 1.772 30 50 HDEA CS(=O)(=O)OC[C@@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1[C@@]13C=C[C@]21CC=CC3 247491325 BOSSPJDWKCROFO-SISKNIMQSA-N 400.518 1.880 30 50 HDEA N=C(O)C1CCN(C(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)CC1 334158228 ZRDLWWHXTDFXDK-OAHLLOKOSA-N 408.480 1.467 30 50 HDEA COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 34997457 DJXMSZSZEIKLQZ-IRXDYDNUSA-N 416.478 1.078 30 50 HDEA in-man C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nc(CC(=O)OCC)cs1 16474412 GLOJPQZFDDEFIS-UHFFFAOYSA-N 409.493 1.304 30 50 HDEA C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2snc(C)c2C#N)CC1 952879092 GGGQHCQCKURAGL-HNNXBMFYSA-N 405.524 1.459 30 50 HDEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)NCc3cn[nH]c3)c2)N=N1 2325900833 KTEIYAGCVKXFJC-UHFFFAOYSA-N 400.464 1.584 30 50 HDEA Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1C1=N/C(=C2/C=C(O)C(=O)C([N+](=O)[O-])=C2)ON1 212618092 HVGGGVAREUUJQV-CHHVJCJISA-N 413.173 1.922 30 50 HDEA in-vitro CS(=O)(=O)OC[C@@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1[C@]13C=C[C@]21CC=CC3 247491316 BOSSPJDWKCROFO-NWCWSAAOSA-N 400.518 1.880 30 50 HDEA COc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O 1217900 DFTVORNXBQIZFS-MRXNPFEDSA-N 417.421 1.963 30 50 HDEA biogenic C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCOCC1 1857800017 VZKNBARVNHHFMA-AWEZNQCLSA-N 419.507 1.596 30 50 HDEA Cc1ccc(C#N)c(N2CCC3(CC2)CN(CCN2CC[C@H](N(C)C)C2)C(=O)O3)n1 77341830 HWYDWLWNRFQXEE-IBGZPJMESA-N 412.538 1.689 30 50 HDEA N#CC1(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@H]3[C@@H]5O)cc2)CCCC1 408521375 RAUAWESVFPUCRJ-NXJYUQPGSA-N 415.515 1.643 30 50 HDEA Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 461298308 DKQGLCRVLQVMGB-UHFFFAOYSA-N 415.388 2.385 30 50 HDEA O=[N+]([O-])c1ccccc1-c1ccc(/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)o1 2902067 UGZHKPIKIOGNAE-LBFZPMSMSA-N 408.461 1.840 30 50 HDEA Cn1cc(C#N)cc1C(=O)N[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1cc3ncccn3n1)C2 1857691304 FKACJIAVDJDIKC-QWHZDKJVSA-N 403.446 1.220 30 50 HDEA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3C#N)[C@H]2C1=O 252428159 RNNBASYIIGLKNY-KPEOBGOPSA-N 414.771 1.857 30 50 HDEA C#CCCC1(CCNC(=O)Cn2cc(S(=O)(=O)N(CCC)C3CC3)cn2)N=N1 2325900850 LKBYULVOHGXQMC-UHFFFAOYSA-N 406.512 1.528 30 50 HDEA Cc1cc(C)nc(N/C(O)=N/S(=O)(=O)Nc2ccc(Br)cn2)n1 754117 IBZCSWXOBAUOCI-UHFFFAOYSA-N 401.246 1.934 30 50 HDEA N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 13496960 QTZUUWXXGIYBBQ-UHFFFAOYSA-N 402.204 1.909 30 50 HDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCN1CCOCC1)C2 23353519 ASLDOYFXDRQXOH-GOSISDBHSA-N 401.555 1.474 30 50 HDEA CC(C)(C)OC(=O)N1C[C@@H](S)C[C@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O 38968037 JQXFEQZHDMPMJE-QWRGUYRKSA-N 411.546 1.735 30 50 HDEA in-vitro CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 5295446 ZPBZJZRRWSDAPZ-UMYHVIPVSA-N 400.439 1.061 30 50 HDEA C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCn2ccnc2)c1=N 100630719 QOLHBPNGAXWLEU-UHFFFAOYSA-N 417.473 1.640 30 50 HDEA C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 5752191 WXURHACBFYSXBI-XHIJKXOTSA-N 410.457 1.844 30 50 HDEA biogenic,fda C#CCNC(=O)[C@H](C)N1CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 252477580 QXVTVLMMXNQKGM-OKZBNKHCSA-N 420.554 1.352 30 50 HDEA C#CC[C@]1(O)C[C@@H](C(=O)N2C[C@H](NC(=O)c3ccc4c(c3)OCCN4)CC[C@H]2C)C1 2325872614 GJKABOUMOZTZFP-OMGHFUJISA-N 411.502 1.765 30 50 HDEA CCN1C[C@@H](C(=O)N2CCCC[C@@H](NC(=O)c3ccc(C#N)c(O)c3)C2)CCC1=O 2325864071 FUCWTMZQBNHCDL-ZWKOTPCHSA-N 412.490 1.633 30 50 HDEA N#Cc1nc(-c2ccccc2)oc1N1CCC(S(=O)(=O)N2CCOCC2)CC1 1857799694 ULZWHLKPIBETEX-UHFFFAOYSA-N 402.476 1.844 30 50 HDEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12 253487047 DCMSSKJGUVGMJI-DXGJXXFVSA-N 406.567 1.927 30 50 HDEA CC(C)(C)OC(=O)C1=NO[C@@H](C(=O)N2CCN(/C(O)=N/C3CCCCC3)CC2)C1 328592541 YJYSVNLFEOSJOW-MRXNPFEDSA-N 408.499 1.864 30 50 HDEA C/C(Cl)=C/Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 4696888 XXNPPSFLLIIMTL-CLFYSBASSA-N 413.825 1.334 30 50 HDEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 245226636 HBBGEQSUIIBRLK-PJWGPZPESA-N 422.441 1.818 30 50 HDEA NC(=S)N/N=C1/C[C@H](n2nnn(-c3ccc(Cl)cc3)c2=S)[C@H]2CO[C@H]1O2 826853467 JNFLYALPOZPRFZ-DYTWQUSPSA-N 411.900 1.327 30 50 HDEA CCOc1cccnc1/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 328604502 KFLALRYGGFJTOC-OAHLLOKOSA-N 413.478 1.716 30 50 HDEA COc1ccc(-c2csc(C3=C(N)N(CCN4CCOCC4)CC3=O)n2)cc1 9531678 DEFWAISSRDSROG-UHFFFAOYSA-N 400.504 1.663 30 50 HDEA CN1CC(=O)OB(c2ccc(-c3ccc(Br)s3)s2)OC(=O)C1 170177148 FNDOSCIRFUFXGS-UHFFFAOYSA-N 400.084 1.966 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](C)O)C(=O)[C@@]12C 253409793 MKWRJUDSHLVUAW-GXAKBHBNSA-N 401.415 1.539 30 50 HDEA biogenic C[C@H](/N=C(/O)CN1C(=O)[C@H](CCS(N)(=O)=O)N=C1O)c1ccc2ccccc2c1 328596217 XMHLPILCFJYXHE-LRDDRELGSA-N 418.475 1.661 30 50 HDEA CN(CC(=O)Nc1ccccc1[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(C#N)cc1 2325850446 ZCCYBZQASLXRAZ-GOSISDBHSA-N 412.471 1.769 30 50 HDEA C=CCCC(=O)N1CCO[C@H]2CN(C(=O)c3cn(CC)nc3-c3cnn(C)c3)C[C@H]21 2325873021 VYXLFJIBJPBRDT-MSOLQXFVSA-N 412.494 1.322 30 50 HDEA C=CCN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(OC)c5)C(=O)[C@@H]24)O3)CC1 77355275 WNOQJISRGGKWFC-JCUDRXCFSA-N 423.513 1.307 30 50 HDEA CNS(=O)(=O)NC1CCN(C(=O)c2cccc(N=C(O)c3cccnc3)c2)CC1 328591445 ZBZLRWYGSAGQSL-UHFFFAOYSA-N 417.491 1.376 30 50 HDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)o1 828166469 MBUWAQDLQCPSHA-JMNVSDKBSA-N 419.525 1.699 30 50 HDEA N=C(O)C1CCN(C(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)CC1 334158227 ZRDLWWHXTDFXDK-HNNXBMFYSA-N 408.480 1.467 30 50 HDEA N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325897466 XREZQCVSXFAPES-QGZVFWFLSA-N 424.438 1.120 30 50 HDEA C=CCOc1ccccc1CN1CC(=O)N(CCCN2CCCC2=O)C[C@H](O)C1 14534380 ITPGOTVSORZZCX-LJQANCHMSA-N 401.507 1.269 30 50 HDEA CN(C)[C@H]1CCN(CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)C1 77457408 NKNWIUMFDXUOMU-IBGZPJMESA-N 412.538 1.770 30 50 HDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 4785412 REZGUJXONBFQIW-KRWDZBQOSA-N 412.442 1.667 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc3nonc3c2)c1 1875350476 OUWLGUDSKXXZOY-UHFFFAOYSA-N 421.232 1.905 30 50 HDEA COc1ccc(CN2CCC(C#N)CC2)c(OC[C@H](O)CN2CCN(C)CC2)c1 95531314 ZTWQTFABVWPABM-HXUWFJFHSA-N 402.539 1.418 30 50 HDEA C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OCC)c2)C(=O)NC1=S 2895345 VRGCLWPDBPBRMM-GJSJWPQCSA-N 404.444 1.750 30 50 HDEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCOCC1 6702369 IXGWLIMWPYENSN-UHFFFAOYSA-N 419.482 1.484 30 50 HDEA CN(Cc1ccon1)C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc(F)cc(C#N)c2)C1 2356153602 NQWKNSKQOLNTOO-MORSLUCNSA-N 400.410 1.603 30 50 HDEA CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 252458446 IHUHMYZXXMNEBL-OGHNNQOOSA-N 413.569 1.327 30 50 HDEA Nc1nonc1/C(=N/O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 95528626 XERGBXJUBPXJCD-UYRXBGFRSA-N 401.305 1.537 30 50 HDEA N#Cc1cccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325886753 HTGGXZWHMKMFNU-GOSISDBHSA-N 402.410 1.249 30 50 HDEA C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 36385190 OHCQJHSOBUTRHG-ICEJQQBGSA-N 410.507 1.520 30 50 HDEA biogenic,in-vitro CCc1onc(C)c1/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1 328603140 FBEBORBJHCGRQS-HNNXBMFYSA-N 414.510 1.697 30 50 HDEA C=CCCC(=O)N1CC(=O)N(CCC(=O)OC)C[C@@H](OCc2cccc(OC)c2)C1 14530546 JTKGYGNFTREAJZ-LJQANCHMSA-N 418.490 1.781 30 50 HDEA N#Cc1nccnc1N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857704740 DLFJVYWYGWDQMM-GOSISDBHSA-N 411.437 1.763 30 50 HDEA Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 2371169 WKONATIMVDWNLS-IZZDOVSWSA-N 417.516 1.484 30 50 HDEA N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 953491 CMWWDLZDMBRVSD-UHFFFAOYSA-N 416.484 1.125 30 50 HDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H]3CCN(C)C3=O)nc2c1=O 72475337 FOOKAAYHFCJWFB-HNNXBMFYSA-N 409.446 1.519 30 50 HDEA O=C1c2ccccc2C(=O)N1[C@@H]1CCCC/C(=N\N=c2nc3[nH][nH]cc-3c(O)n2)C1 1875252321 QBHNHUQZNFASAJ-IVWKQIGUSA-N 405.418 1.829 30 50 HDEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@+](C)(CC(N)=O)CC3)OCO2 247693384 XTGFQJQJCDIKLY-CLOONOSVSA-O 412.466 1.900 30 50 HDEA biogenic COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@H](O)CN1CCN(C)CC1 95506125 FVDWSLNNAIWEEZ-HXUWFJFHSA-N 402.539 1.418 30 50 HDEA Cc1cc(C)c(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c(C)c1 826853461 CXYFULPYEICJMC-GVQDPAAASA-N 419.536 1.599 30 50 HDEA C=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 812589 YBIGIHXJKNNULN-UHFFFAOYSA-N 424.505 1.345 30 50 HDEA C[C@H]1C[C@@](O)(CO)[C@@H](C#N)C[C@@H]1C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216542799 PZJUMOCCKYXWFG-FPXQEFRJSA-N 410.536 1.263 30 50 HDEA CCCS(=O)(=O)c1ccc(S(=O)(=O)NCCNc2ncccc2C#N)cc1 808284426 GFNNQZXGTVDBSZ-UHFFFAOYSA-N 408.505 1.527 30 50 HDEA COc1ccc(S(=O)(=O)NCC/C(O)=N/Cc2cnc(C)nc2N)cc1OC 328591991 LETKYLXBMXTUDM-UHFFFAOYSA-N 409.468 1.210 30 50 HDEA CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1 100424879 KUZAKULLJBKPMR-UHFFFAOYSA-N 404.536 1.281 30 50 HDEA C#CCCC1(CCNC(=O)C2CCN(S(=O)(=O)c3cnn(CC)c3)CC2)N=N1 1875382034 OCWVXUIUSVHXCJ-UHFFFAOYSA-N 406.512 1.386 30 50 HDEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@H](O)CN2CCN(C)CC2)cc1 22913154 LLMXDSNEQYSTTN-OAQYLSRUSA-N 403.567 1.647 30 50 HDEA C[C@H]1CN(C[C@@H](C)O)CCN1S(=O)(=O)c1cc(Br)c(C#N)cc1F 242346980 ZKUBLRZMJKYZSX-WDEREUQCSA-N 420.304 1.535 30 50 HDEA Cn1cc([C@H]2CNC(=NCc3ccc(-c4ccc(OCC(N)=O)cc4)cc3)N2)cn1 1875345201 VQYVWTYRAZGDHT-HXUWFJFHSA-N 404.474 1.741 30 50 HDEA COc1ccc(CCN2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1OC 17783322 SZHGLMJEJIFCDX-UHFFFAOYSA-N 406.442 1.695 30 50 HDEA C[C@H](Sc1nc(CC(=O)N=c2cc(-c3cccc(C#N)c3)[nH][nH]2)cs1)C(N)=O 2325852064 RFIFVBDOZPXELF-JTQLQIEISA-N 412.500 1.974 30 50 HDEA C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)N1CCOCC1 9614949 JMAMAXTXTQFHHH-UHFFFAOYSA-N 415.519 1.905 30 50 HDEA N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614048 NKBAGZKEWHGMEY-GOSISDBHSA-N 422.441 1.415 30 50 HDEA N=C(N/N=C/c1cc(Br)cc(Br)c1O)c1nonc1N 3155828 HALVZXMZEOEVFM-CRKCGEKBSA-N 404.022 1.831 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2ccc(C(F)F)n2)c1 1875350427 MKOVFOSLJVLHPW-UHFFFAOYSA-N 419.207 1.960 30 50 HDEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CC1 952973951 AAYWYRIGLOSRPD-QGZVFWFLSA-N 404.474 1.482 30 50 HDEA Cn1cc(S(=O)(=O)N[C@@H]2CCC[C@@H](NC(=O)c3cc(F)cc(C#N)c3)C2)cn1 1857677233 SJKAMSOEPXIFPY-HZPDHXFCSA-N 405.455 1.450 30 50 HDEA COc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2966390 DSOZPAMPOBELIN-DJKKODMXSA-N 403.376 1.845 30 50 HDEA Cn1cc(C(=O)N(CC/N=C(/O)c2cnn(C)c2)CCN2CCCCCC2)cn1 328591918 BCVYKZMYYKBKBC-UHFFFAOYSA-N 401.515 1.477 30 50 HDEA NC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccccc1O 6694617 OLVHJWCVNWZNKX-VUZLNAKASA-N 403.851 1.965 30 50 HDEA COc1cc(CN2CCC(C)(C#N)CC2)ccc1OC[C@H](O)CN1CCOCC1 95503132 SEMYLWFLKXQSER-LJQANCHMSA-N 403.523 1.893 30 50 HDEA N#Cc1nccnc1N1CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67673041 AQAZFHCBIHECSL-HSZRJFAPSA-N 420.517 1.066 30 50 HDEA COc1ccc([C@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875350564 RTXNNSWXOPPHEM-HNNXBMFYSA-N 424.276 1.834 30 50 HDEA C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OCC)c2)C(=O)NC1=S 2895347 VRGCLWPDBPBRMM-VSXLWIIGSA-N 404.444 1.750 30 50 HDEA CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl 6574666 BGVSMMWKPHSLGQ-UHFFFAOYSA-N 417.274 1.873 30 50 HDEA C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 3983936 WXURHACBFYSXBI-GQKYHHCASA-N 410.457 1.844 30 50 HDEA biogenic,world C#CCCC1(CCNC(=O)c2ccc3c(c2)S(=O)(=O)N(CCOC)C3=O)N=N1 2325893647 NMHHZSVQYNQOQU-UHFFFAOYSA-N 404.448 1.173 30 50 HDEA COC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 4813319 TVVUKJUEEPTMSQ-MHWRWJLKSA-N 402.428 1.718 30 50 HDEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]31 245226638 HBBGEQSUIIBRLK-XMSZVAKNSA-N 422.441 1.818 30 50 HDEA COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(C#N)c1 2325819729 OEZDZQDJIIOYPL-UHFFFAOYSA-N 403.435 1.853 30 50 HDEA CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2-n2ncc(C#N)c2N)C1 1875353432 SDIPLXYPLFCMEJ-AWEZNQCLSA-N 416.507 1.716 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 808991739 CBBNZCWXSPCVBX-UHFFFAOYSA-N 403.645 1.676 30 50 HDEA CC(=O)N[C@@H](CO)/C(=N\NC(=S)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 5631856 SPFNKTXDCNWMQO-SEPJKUCUSA-N 401.448 1.783 30 50 HDEA C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccccc12 2490477 KNYSSXZXAHBOCL-OAQYLSRUSA-N 414.414 1.270 30 50 HDEA C=C(C)Cn1c(N2CCN(Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C 55562714 DDPCMVHJWPYNFU-UHFFFAOYSA-N 412.469 1.461 30 50 HDEA CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@H](O)C[C@]13C 257358660 VSALOKQOIAOTCW-XQMRFZOBSA-N 418.486 1.484 30 50 HDEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)CC1 952973346 NISNWZUYKJNOIP-SFHVURJKSA-N 404.474 1.482 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@]3(C2)C(=O)Nc2ccccc23)cc1 681679584 IXURRADFTVUYAC-OAQYLSRUSA-N 411.483 1.887 30 50 HDEA N#Cc1ncn(C2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)n1 1875261520 WVVHCCOJGUNICW-UHFFFAOYSA-N 405.462 1.730 30 50 HDEA C#CCNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253370927 YHJVEHHJBQJOOW-OIISXLGYSA-N 404.488 1.529 30 50 HDEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CC(=O)N(Cc3cccnc3)C2)CC1 952973290 NISNWZUYKJNOIP-GOSISDBHSA-N 404.474 1.482 30 50 HDEA Cn1cc([C@@H]2CNC(=NCc3ccc(-c4ccc(OCC(N)=O)cc4)cc3)N2)cn1 1875345200 VQYVWTYRAZGDHT-FQEVSTJZSA-N 404.474 1.741 30 50 HDEA CCc1c(/C(O)=N/[C@H](CO)CN2CCOCC2)nnn1-c1ccc(OC(C)C)cc1 328591463 CNHUAURQENPHOF-INIZCTEOSA-N 417.510 1.615 30 50 HDEA N#Cc1c[nH]c(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)c1 1875241190 QFXCECRBNXQPOU-LJQANCHMSA-N 421.501 1.919 30 50 HDEA C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2snc(C)c2C#N)CC1 952879096 GGGQHCQCKURAGL-OAHLLOKOSA-N 405.524 1.459 30 50 HDEA C/C(Cl)=C/Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 4552163 DUFRYENGOKGEGX-AWKGDJPMSA-N 417.813 1.920 30 50 HDEA N#Cc1cc(O)cc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)CCCC(N)=O)c1 2325860932 ZIXVRGLCYNILOW-WIYYLYMNSA-N 406.442 1.431 30 50 HDEA OCC#Cc1csc(CN2CC[C@H](N3CCN(c4ccccn4)CC3)[C@@H](O)C2)c1 207124043 KGLCWWLNRCOSJG-SFTDATJTSA-N 412.559 1.244 30 50 HDEA C=CCN1CCC[C@H]1C(=O)N1CCCN(C(=O)COc2cccc(OC)c2)CC1 1704330918 LTWKEZMPXQTQQS-FQEVSTJZSA-N 401.507 1.785 30 50 HDEA CCC[C@H](C#N)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cnn(-c2ccccc2)c(=O)c1 2325872769 MHUAPLYYAXAAPS-MNEFBYGVSA-N 405.458 1.598 30 50 HDEA C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 71766833 CLOQVZCSBYBUPB-ZSYKLFOYSA-N 410.507 1.520 30 50 HDEA biogenic N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(C(F)F)n2)c1 1875350169 DFVGVVKNLRSXRG-UHFFFAOYSA-N 419.207 1.960 30 50 HDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCNC(=O)CC3)nc2c1=O 72430250 QJZUTUIFFWAUJK-UHFFFAOYSA-N 409.446 1.521 30 50 HDEA C=CC/N=C(\S)N1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1 8828723 RELABGYBHQSLNE-UHFFFAOYSA-N 402.480 1.103 30 50 HDEA C#C[C@]1(O)CCN(C(=O)C(=O)N=c2cc(C)n(-c3ccc(Cl)cc3Cl)[nH]2)C1 2325732855 FRHLOTATMDGSTL-SFHVURJKSA-N 407.257 1.445 30 50 HDEA CO/N=[N+](\O)CC(=O)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 225399852 QYGOPLYIRWVWFC-UHFFFAOYSA-N 411.382 1.301 30 50 HDEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 974370 CHOFNWPXSHPQKD-UHFFFAOYSA-N 413.503 1.071 30 50 HDEA COC(=O)c1ccn(CSc2nncn2/N=C/c2cc(OC)ccc2OC)n1 2733065 VZTOXCDUFZAPIZ-DJKKODMXSA-N 402.436 1.910 30 50 HDEA C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254509137 ODJLBQGVINUMMR-PMFNKGHWSA-N 404.503 1.898 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 1772492968 HCECXNKBMVAQIW-JIRGRYTMSA-N 413.538 1.632 30 50 HDEA C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 3977779 OHCQJHSOBUTRHG-KGGHGJDLSA-N 410.507 1.520 30 50 HDEA endogenous,investigational COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Br)c1OC 12467065 VGLFMKCOXVRLHC-WTSVEOLSSA-N 416.253 1.863 30 50 HDEA C=CCN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(OC)c5)C(=O)[C@H]24)O3)CC1 77355279 WNOQJISRGGKWFC-CIEVZJJWSA-N 423.513 1.307 30 50 HDEA COc1c2c(cc3c1[C@H](C(=O)Nc1cccc(C)c1)[N@+](C)(CC(N)=O)CC3)OCO2 247637787 FNKMRJKLRPWELI-CLOONOSVSA-O 412.466 1.900 30 50 HDEA biogenic CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H](CC)[C@H]2O)[C@H]3[C@H]5O 253487228 HCECXNKBMVAQIW-LFELVKGBSA-N 413.538 1.632 30 50 HDEA CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2-n2ncc(C#N)c2N)C1 1875353433 SDIPLXYPLFCMEJ-CQSZACIVSA-N 416.507 1.716 30 50 HDEA COCCC1(C(=O)Nc2ccc(-n3cc(C#N)c(=N)[nH]3)cc2)CCN(C(C)=O)CC1 1875353583 YPXWOHABROMXFC-UHFFFAOYSA-N 410.478 1.760 30 50 HDEA C=CCC1(OC)CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1 67754737 QXNONHZLLADGRA-UHFFFAOYSA-N 400.522 1.838 30 50 HDEA CC(=O)N(C)C1CCN(S(=O)(=O)c2cc(Br)ccc2C#N)CC1 225834646 VBDZGMVSINNURW-UHFFFAOYSA-N 400.298 1.952 30 50 HDEA N#CC1(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@@H]3[C@H]5O)cc2)CCCC1 408521376 RAUAWESVFPUCRJ-OBQKDBCYSA-N 415.515 1.643 30 50 HDEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccccc2)cc1 5060388 OLLOCCNRBZSZMB-INIZCTEOSA-N 401.444 1.538 30 50 HDEA N#Cc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)OCO2 1421100 OMBOOOLUCMFZET-UHFFFAOYSA-N 415.427 1.560 30 50 HDEA CC1=NNC(=O)/C1=N\Nc1ccc(Cc2ccc(N/N=C3\C(=O)NN=C3C)cc2)cc1 22340128 WMKNQYOCIKRPAO-UHFFFAOYSA-N 416.445 1.825 30 50 HDEA CC1(C)C[C@]23CC(=O)OC[C@H]2[C@H](OS(C)(=O)=O)C[C@@H]3[C@H]1CCOS(C)(=O)=O 101140105 HCYOUBXJDGCWMZ-MPZWGZMNSA-N 424.537 1.313 30 50 HDEA C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)cc1 170624350 FJVVAJLOJBKQDK-AWEZNQCLSA-N 416.503 1.460 30 50 HDEA C#CCNC(=O)[C@H](C)N1CCC[C@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 252477581 QXVTVLMMXNQKGM-RCCFBDPRSA-N 420.554 1.352 30 50 HDEA C[C@@]1(NC(=O)c2ccccn2)CCOC2(CCN(c3cc(C#N)ccn3)CC2)[C@H]1O 1772709176 IXWXWEIFGOEWJS-LEWJYISDSA-N 407.474 1.657 30 50 HDEA C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)N=N1 2325894844 SPNHSDMHECZJDA-UHFFFAOYSA-N 403.508 1.917 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 253487229 HCECXNKBMVAQIW-NJTGNOKGSA-N 413.538 1.632 30 50 HDEA CCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 4596999 MXZOHJITEDHFDY-REZTVBANSA-N 407.228 1.357 30 50 HDEA biogenic CC(=O)Nc1cccc(C(=O)NCCC2(O)CCN(C(=O)[C@H]3C[C@@H](C#N)C3)CC2)n1 2325873038 WIPYLKFYBHQHBF-IYBDPMFKSA-N 413.478 1.063 30 50 HDEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)O1 12438234 ZMGKPQKEGIKABW-CYBMUJFWSA-N 412.533 1.917 30 50 HDEA Cn1c(=O)c2c(nc(N/N=C\c3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 33905199 NCUXQXWDOISFNS-KSEXSDGBSA-N 423.864 1.976 30 50 HDEA N#Cc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325887023 QUANBNVEHNBMLV-SFHVURJKSA-N 417.425 1.641 30 50 HDEA COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C#N)nc3)CC(=O)N2[C@H]1c1ccccc1 1857717993 JTUUBXFSQOTOGL-BJLQDIEVSA-N 404.426 1.540 30 50 HDEA C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N 2107077 TVAHGQPTOYCGII-UHFFFAOYSA-N 400.442 1.796 30 50 HDEA C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(O)=NC1=S 4624648 MDPRWFAINGJGMW-KDOFPFPSSA-N 402.432 1.612 30 50 HDEA C=CCN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(OC)c5)C(=O)[C@@H]24)O3)CC1 77355277 WNOQJISRGGKWFC-BLRYILKCSA-N 423.513 1.307 30 50 HDEA C=C(CN1CCN(C(=O)c2ccc(C)c(F)c2)CC1)C(=O)N[C@H](C)c1nncn1C 2325826008 LKXRIZBUGRGCNH-MRXNPFEDSA-N 414.485 1.454 30 50 HDEA C#CCN(C(C)=O)c1cccc(C(=O)N2CCN(c3nccn4cnnc34)[C@H](C)C2)c1 2325746893 UNYHUBRNYPLMBL-MRXNPFEDSA-N 417.473 1.461 30 50 HDEA O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)N1CCOCC1 2982439 QTPGTHZCSMKXHU-XSFVSMFZSA-N 403.460 1.237 30 50 HDEA C=CCn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316473 KFEKQIRJLZTQAT-UHFFFAOYSA-N 408.506 1.364 30 50 HDEA CS(=O)(=O)OC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 2274716 QIMASXGTWQEFGS-FZMZJTMJSA-N 408.263 1.830 30 50 HDEA C=CCCN1CCN(C(=O)c2cncc(C(=O)N3CCN(CCC=C)CC3)c2)CC1 2325699558 UMNQJBNKHIBUQP-UHFFFAOYSA-N 411.550 1.749 30 50 HDEA O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)C(=O)c2ccccc21 221543890 BFMFFUUIJDKFMW-JJRVBVJISA-N 402.362 1.182 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc([N+](=O)[O-])cc1)n2Cc1ccccc1 33909280 XICAPHBCWRUELI-NHDPSOOVSA-N 419.401 1.826 30 50 HDEA C=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21 217590362 IINZGVRPGZAYQZ-CWMLTSOLSA-N 401.466 1.860 30 50 HDEA CCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)[C@H]1O 1704315557 KCTCSEAOYXZAOT-VQTJNVASSA-N 403.454 1.738 30 50 HDEA C#CCCC1(CCNC(=O)C2(NS(=O)(=O)c3c(C)noc3C)CCCC2)N=N1 2325893665 PVRIAUPDWOXBAD-UHFFFAOYSA-N 407.496 1.964 30 50 HDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(O)CCCCC1)C2 14538481 WIRAKQGIPNAHNE-KRWDZBQOSA-N 402.539 1.684 30 50 HDEA CCOC(=O)N1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1 823241506 DKGJXGRXVHWWSO-UHFFFAOYSA-N 404.448 1.985 30 50 HDEA C/C(O)=N/S(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3nccc(C)n3)C2=O)cc1 1843108 ADXDVENNOXZLDO-AWEZNQCLSA-N 420.472 1.874 30 50 HDEA C=CCN(CC=C)Cc1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875355460 KVKIGOYKWLJAIR-IBGZPJMESA-N 420.473 1.202 30 50 HDEA Cc1cn2nc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)cc2c(=O)[nH]1 169780421 AVERYSMHRQRRRJ-UHFFFAOYSA-N 404.430 1.237 30 50 HDEA N#Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325887087 UHIKIWRUIGMUJE-SFHVURJKSA-N 417.425 1.641 30 50 HDEA Oc1ccc(Cl)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 5005927 AJSVNINKTFSZMI-UDWIEESQSA-N 419.873 1.350 30 50 HDEA N#CCCN(C[C@H]1CCOC1)c1ncnc2c1ncn2CC1(CO)CCOCC1 826711420 DMWANWFZNCXTCY-MRXNPFEDSA-N 400.483 1.372 30 50 HDEA COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3C)C2)c(=O)c1 328607586 WPEGOMOTJQNGKT-GOSISDBHSA-N 409.490 1.983 30 50 HDEA C=C(C)COCCN(CC(=O)NC)C(=O)[C@@H]1CCc2nnc(-c3ccccc3)n2C1 1875384430 OXTGHKGOJCGQPF-GOSISDBHSA-N 411.506 1.675 30 50 HDEA CC(=O)NCC(=O)NC[C@@H]1CN(c2ncccc2C#N)CC[C@@H]1c1ccc(F)cc1 1875330569 UAFJPTGKJIHXNO-UYAOXDASSA-N 409.465 1.955 30 50 HDEA CCc1noc(CCCC(=O)N=[S@]2(=O)CCCN(c3cc(C#N)ncn3)CC2)n1 2332238580 DFRGXJYLSANHII-LJAQVGFWSA-N 417.495 1.521 30 50 HDEA CCc1nnc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(C#N)c1CC 301659081 WNNDBPFCIGVBSJ-UHFFFAOYSA-N 403.512 1.472 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2CCOc1ccccc1 5356345 OUBKERPPWSQRTH-LPYMAVHISA-N 420.429 1.654 30 50 HDEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC[C@H](O)CO)nc2c1=O 72408337 RDBSVUQBRXZBFJ-AWEZNQCLSA-N 402.838 1.085 30 50 HDEA N#Cc1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cn1 1875243727 UPULAFBEXWIVEV-UHFFFAOYSA-N 420.473 1.406 30 50 HDEA C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)C(C(=O)OCC)=C1C 1051283 DOQSVLUGNXOSIX-JOCHJYFZSA-N 412.442 1.916 30 50 HDEA CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO 13914293 FWFGIHPGRQZWIW-SQNIBIBYSA-N 406.479 1.858 30 50 HDEA investigational O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 16667967 NOKUQSUAWXDYHE-XSFVSMFZSA-N 413.438 1.504 30 50 HDEA C#CCCC1(CCNC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)N=N1 2325893535 CMASYUGTYVYFMH-UHFFFAOYSA-N 417.535 1.529 30 50 HDEA N#Cc1ccc(NC(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325901515 JMHNURQRCUAYNK-QGZVFWFLSA-N 403.398 1.963 30 50 HDEA CC(=O)N[C@H](CO)/C(=N\NC(=S)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 5631872 SPFNKTXDCNWMQO-ZKCWRFQVSA-N 401.448 1.783 30 50 HDEA C=CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21 100627481 WPBZLQRKBPCAHU-UHFFFAOYSA-N 400.442 1.948 30 50 HDEA COCCN(C)c1cnn([C@H]2CCCN(C(=O)c3ccc(C#N)cc3C)C2)c(=O)c1 328607587 WPEGOMOTJQNGKT-SFHVURJKSA-N 409.490 1.983 30 50 HDEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@@H]2[C@H]1Oc1nc(=S)ccn12 257356433 HZZBBBBKSSXOCS-PMOUVXMZSA-N 424.456 1.473 30 50 HDEA C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(O)=NC1=S 4624646 MDPRWFAINGJGMW-RDTXWAMCSA-N 402.432 1.612 30 50 HDEA CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC2CCC(C#N)CC2)c1 225654900 XSGILKAIPKUXOI-UHFFFAOYSA-N 408.524 1.325 30 50 HDEA N#Cc1cccc([C@H]2CN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CCO2)c1 762302894 KOLJPFAHRHMCLR-LJQANCHMSA-N 417.473 1.812 30 50 HDEA N#Cc1ccc(N2CCC[C@H](N3CCN(CCN4CCCOCC4)CC3)C2=O)cc1 170610748 CVWOCCDSLYVTGT-QFIPXVFZSA-N 411.550 1.394 30 50 HDEA Cc1ccc(C#N)c(N2CCC3(CC2)CN(CCN2CC[C@@H](N(C)C)C2)C(=O)O3)n1 77341832 HWYDWLWNRFQXEE-LJQANCHMSA-N 412.538 1.689 30 50 HDEA C=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc(C)c(C)c2c1=O 19791482 YFGZNGQQPAFVQC-UHFFFAOYSA-N 422.576 1.489 30 50 HDEA C#C[C@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1)[C@@H]1CCOC1 225657777 NYZAAPGFWDPUFP-DOMZBBRYSA-N 404.485 1.294 30 50 HDEA CC(C)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)[C@H](C)C1=O 779282168 PMYNSHSGXNTNLF-LSDHHAIUSA-N 420.535 1.219 30 50 HDEA CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@H](O)C[C@@]13C 257358661 VSALOKQOIAOTCW-XUSADPMHSA-N 418.486 1.484 30 50 HDEA Cc1cc(=O)c(C(=O)N[C@H]2CCCN(O)C2=O)nn1-c1cccc(C(F)(F)F)c1 816759232 IURWDNFHTUCJMX-ZDUSSCGKSA-N 410.352 1.670 30 50 HDEA NC(=O)NCCC[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O 2867346 AGBIWZMFBISIKO-KRWDZBQOSA-N 401.463 1.365 30 50 HDEA CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1 328604325 JJBZJXDTIWCFRP-KRWDZBQOSA-N 409.494 1.630 30 50 HDEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccccc2)cc1 6169731 OLLOCCNRBZSZMB-MRXNPFEDSA-N 401.444 1.538 30 50 HDEA CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 100641912 ZYCGAOWTVJUGEO-UHFFFAOYSA-N 403.910 1.993 30 50 HDEA Cn1c(=O)c2nc(C/C(=N/c3ccc(F)cc3)c3ccccc3)c(=O)[nH]c2n(C)c1=O 1775971074 NITOCBKJCOYVDD-JLPGSUDCSA-N 419.416 1.823 30 50 HDEA COc1ccc([C@@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875350565 RTXNNSWXOPPHEM-OAHLLOKOSA-N 424.276 1.834 30 50 HDEA CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccc2c(c1)OCCCO2 170617440 XXWGPWXHYATDRO-UHFFFAOYSA-N 420.447 1.936 30 50 HDEA C[C@@H](Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)NC1(C#N)CCC1 468472132 IRLJDNVKAIZRMI-LLVKDONJSA-N 404.521 1.925 30 50 HDEA CN1CC[C@]2(C(=O)N(C)CCO)CCCN(C(=O)c3cc(F)cc(C#N)c3)[C@H]2C1 1775983548 NFIDQKABZDVPEU-GHTZIAJQSA-N 402.470 1.075 30 50 HDEA C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@@H](OC(C)=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 261492105 MFYNTWZAYXDJQB-HVQJFDAVSA-N 410.463 1.881 30 50 HDEA biogenic C#CCCC1(CCC(=O)N(CCO)S(=O)(=O)c2ccc(NC(C)=O)cc2)N=N1 2325901021 QODBFZBBUSJVMD-UHFFFAOYSA-N 406.464 1.510 30 50 HDEA Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1 13122587 YFRTVLWDYNZBIR-UHFFFAOYSA-N 406.420 1.387 30 50 HDEA N#Cc1ccc(CC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1 2325886706 FUKPQHHIUQYUBC-LJQANCHMSA-N 416.437 1.178 30 50 HDEA CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(OS(C)(=O)=O)CC2)CC1 38239204 HCPHGCCJTBULLI-UHFFFAOYSA-N 404.529 1.991 30 50 HDEA Cc1ccc(Cn2c(N/N=C/c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 5025519 OKNBXKMABKLTBR-FSJBWODESA-N 418.457 1.942 30 50 HDEA Cc1ccc(Cn2c(N/N=C/c3cccc(O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 5054458 VMCSNAHYDJQAKM-FSJBWODESA-N 418.457 1.942 30 50 HDEA CC(C)(O)C#Cc1ccc(CN2CCC(CNC(=O)[C@@H]3CCC(=O)N3)CC2)s1 827714463 HKOVARYLPGTUEL-SFHVURJKSA-N 403.548 1.477 30 50 HDEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN 1848443869 XEXJOPLDBYLHLY-MYWQAHBASA-N 419.518 1.291 30 50 HDEA N#C[C@@H]1CC[C@H](CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1 1875353375 QPCVMBRRLIGVCM-BBWFWOEESA-N 409.494 1.955 30 50 HDEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 328604161 IQYQSMQIPJLKIH-HNNXBMFYSA-N 410.478 1.748 30 50 HDEA C=CCN(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100568396 JLKRPUMTZXRVQU-RNGRNUFTSA-N 407.470 1.004 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)c2cscn2)c1 1875350612 UQNKMNZTMHCPPI-LLVKDONJSA-N 401.267 1.282 30 50 HDEA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])o1)C1=C(N2)c2ccccc2C1=O 18249367 DTMIRJYKIGHMDP-ZDUSSCGKSA-N 406.354 1.750 30 50 HDEA O=c1ncccn1CCC/N=C(/O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 328591738 DBBMARGSQKUMDS-MRXNPFEDSA-N 404.492 1.691 30 50 HDEA C#CCOCCOCCOCCOCCOc1ccc(-c2nnc(C)nn2)cc1 222807242 OAKPIEOTVXLRCN-UHFFFAOYSA-N 402.451 1.320 30 50 HDEA NC(=S)N/N=C1/C[C@@H](n2nnn(-c3ccc(Cl)cc3)c2=S)[C@H]2CO[C@H]1O2 826853488 JNFLYALPOZPRFZ-UDDISOFMSA-N 411.900 1.327 30 50 HDEA CCN1C[C@@H](C(=O)N2CCCC[C@H](NC(=O)c3ccc(C#N)c(O)c3)C2)CCC1=O 2325864070 FUCWTMZQBNHCDL-ROUUACIJSA-N 412.490 1.633 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)COc2ccc(CC)cc2)N=N1 2325900930 NUVCCUFSZUDADH-PKOBYXMFSA-N 412.490 1.671 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)Cc2ccsc2)c1 1875350310 IELOGXUHUXFYBY-CYBMUJFWSA-N 414.306 1.757 30 50 HDEA CCNS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2C#N)OCO3)ccc1OC 1421111 AXLZFUYROAGALG-UHFFFAOYSA-N 403.416 1.846 30 50 HDEA C#CCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 143888163 QNWQLRBFWIUOKY-UHFFFAOYSA-N 404.500 1.451 30 50 HDEA in-vitro N#C[C@H]1CC[C@@H](CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1 1875353376 QPCVMBRRLIGVCM-IKGGRYGDSA-N 409.494 1.955 30 50 HDEA N#CC1(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@H]3[C@@H]5O)c2)CCCC1 408524925 AOFXUHJHLRKMAX-NXJYUQPGSA-N 415.515 1.643 30 50 HDEA C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 1772820181 BZQDHZDSIXPDSS-NOOVBMIQSA-N 422.430 1.187 30 50 HDEA C[C@]1(C#N)CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cc(C#N)c[nH]2)CC3)C1 1875240877 JFDDDJJQBXKMDZ-OAQYLSRUSA-N 405.462 1.547 30 50 HDEA C#C[C@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1)[C@H]1CCOC1 225657726 NYZAAPGFWDPUFP-WFASDCNBSA-N 404.485 1.294 30 50 HDEA COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 4527929 CDWNIZAKPKFQGO-YDZHTSKRSA-N 418.457 1.937 30 50 HDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@]12C#N 169678565 QDYKSIOHXQHAOR-WDSOQIARSA-N 400.435 1.927 30 50 HDEA O=[N+]([O-])c1ccccc1-c1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)o1 23634456 UGZHKPIKIOGNAE-DTQASYIRSA-N 408.461 1.840 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)COc2ccc(CC)cc2)N=N1 2325900927 NUVCCUFSZUDADH-HKUYNNGSSA-N 412.490 1.671 30 50 HDEA N#Cc1ccc(S(=O)(=O)CCN2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)cc1 170599785 SBKZRZHATYWQLE-SFHVURJKSA-N 424.482 1.516 30 50 HDEA COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1OC 4794074 DHBAQSITMOPJCL-MDZDMXLPSA-N 404.448 1.684 30 50 HDEA O=C(N=C1C=CC(=C(O)NC[C@@H](O)c2ccccc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158165 UXQFOPGUPPXLIH-ZWKOTPCHSA-N 417.487 1.543 30 50 HDEA CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)s2)OC1(C)C 170008264 NMTLJKSZLLKGFX-NSHDSACASA-N 401.315 1.533 30 50 HDEA O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)[C@H]1CCCO1 245324838 AGQLBYKLDDMWLY-ZQCDZRRYSA-N 424.500 1.191 30 50 HDEA Cc1cc(C)c(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c(C)c1 826853451 CXYFULPYEICJMC-AZGLQEAHSA-N 419.536 1.599 30 50 HDEA NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 2195904 UVIDHBZAMUAXMC-IZZDOVSWSA-N 403.489 1.175 30 50 HDEA CC(C)(C)OC(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccccc1)C(=O)O 6882730 FTDCZFJSCZHUMM-AWEZNQCLSA-N 408.455 1.986 30 50 HDEA O=c1ncccn1CCC/N=C(/O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 328591737 DBBMARGSQKUMDS-INIZCTEOSA-N 404.492 1.691 30 50 HDEA N#C[C@@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 4832623 XPGRJOAXSVRQOE-YYAJDYIMSA-N 414.259 1.749 30 50 HDEA N#Cc1cc(F)cc(C(=O)N2CCc3nc(C(=O)NC[C@@H]4CCCO4)cn3CC2)c1 1875241519 DVNOHWOCXCEQQQ-KRWDZBQOSA-N 411.437 1.501 30 50 HDEA CNC(=O)CCN=C(NCCNc1ncccc1C#N)N1CC[C@H](c2ccco2)C1 1875344770 MFSLNDDTWYXMKJ-KRWDZBQOSA-N 409.494 1.529 30 50 HDEA C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 2502072 QUAMXMQHVOFDSQ-UHFFFAOYSA-N 403.483 1.592 30 50 HDEA C=CCn1c(SCC(=O)NCCN2CCOCC2)nc2sc(C)c(C)c2c1=O 19799559 LSGVPECINNJMGB-UHFFFAOYSA-N 422.576 1.801 30 50 HDEA CC1(C(=O)N[C@@]23CC[C@@H](C[C@H]2n2cc(-c4cncc(C(N)=O)c4)nn2)C3)CC(C#N)C1 1875353285 NXOMJRIFLFVBCG-NAYCTTAFSA-N 419.489 1.979 30 50 HDEA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H](O)[C@H]3C#N 252428160 RNNBASYIIGLKNY-PRIWZZOKSA-N 414.771 1.857 30 50 HDEA CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 33909281 YKQPDNDGZWYORT-QRVIBDJDSA-N 417.473 1.984 30 50 HDEA N#Cc1c(F)cccc1-n1ccc(NC(=O)NCCS(=O)(=O)N2CCCC2)n1 1476401520 NPNDNNSYXAAFMR-UHFFFAOYSA-N 406.443 1.430 30 50 HDEA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1 95522340 DXKWDVZDIBKOMF-FQEVSTJZSA-N 403.523 1.627 30 50 HDEA C#CCNC(=O)[C@H](C)N1CCC[C@@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 221994136 QXVTVLMMXNQKGM-BZSNNMDCSA-N 420.554 1.352 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(O)[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@@H]52)cc1 427998255 VBFRDXZHJFOINH-PYGSNRKYSA-N 414.527 1.390 30 50 HDEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 1857735673 GLBOPNIYKWSDBR-HNNXBMFYSA-N 414.462 1.515 30 50 HDEA C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 254509138 ODJLBQGVINUMMR-ZOIYQOIBSA-N 404.503 1.898 30 50 HDEA C#CCOCCNC(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952891602 ANLXVBRYUULXEC-KRWDZBQOSA-N 409.368 1.997 30 50 HDEA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cc(C#N)c[nH]1)C2 1857691644 UEUBRNLKRQJCEO-JBYIUTFZSA-N 414.506 1.783 30 50 HDEA C=CCn1c(-c2ccncc2)nn(CN2CCC[C@@H](CNS(C)(=O)=O)C2)c1=S 917467685 XWWFVKJOMFOLQZ-HNNXBMFYSA-N 422.580 1.881 30 50 HDEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 2100557479 VDHDPLHPRIRTNR-AWEZNQCLSA-N 408.422 1.197 30 50 HDEA C=CCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 13424039 ILPXZKUFWOEVDL-RAXLEYEMSA-N 402.501 1.794 30 50 HDEA O=C(C[n+]1cc(O)on1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 20208978 KFXWWCXBUSCYMT-UHFFFAOYSA-O 400.377 1.530 30 50 HDEA COC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1 95495845 GWIBCLYQHGMNAQ-LXTVHRRPSA-N 402.421 1.728 30 50 HDEA in-vitro O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)[C@H]1CCCO1 245324858 ATHUUOXJPZQFNT-AYSBOSTJSA-N 402.444 1.745 30 50 HDEA COc1cc(CN2CCC(C)(C#N)CC2)ccc1OC[C@@H](O)CN1CCOCC1 95503133 SEMYLWFLKXQSER-IBGZPJMESA-N 403.523 1.893 30 50 HDEA CCOC(=O)N1CCN(S(=O)(=O)c2oc(-c3ccc(F)cc3)nc2C#N)CC1 1775975035 BMVHSWMSSLCTMQ-UHFFFAOYSA-N 408.411 1.815 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@]3(C2)C(=O)Nc2ccccc23)cc1 681679583 IXURRADFTVUYAC-NRFANRHFSA-N 411.483 1.887 30 50 HDEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2 247693390 XTGFQJQJCDIKLY-KBMIEXCESA-O 412.466 1.900 30 50 HDEA biogenic C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@@H]12 253487049 DCMSSKJGUVGMJI-UNRHHUQTSA-N 406.567 1.927 30 50 HDEA CC(=O)N1Cc2ccc(NC(=O)[C@@H](C)N=C3NS(=O)(=O)c4ccccc43)cc2C1 1875261423 RMPJOVGOHGKNOI-GFCCVEGCSA-N 412.471 1.614 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)c2cccs2)c1 1875350267 HENAVCGAGTUSTN-GFCCVEGCSA-N 400.279 1.887 30 50 HDEA O=C1CC[C@@H](N2Cc3c(C#CC4CCN(CC5CC5)CC4)cccc3C2=O)C(=O)N1 2325897232 RNCAYTFXLCMDMQ-OAQYLSRUSA-N 405.498 1.921 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)N=N1 2325893511 AKGBLQMMQXJWBZ-QGZVFWFLSA-N 408.462 1.618 30 50 HDEA C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(N)=O 8783762 MOBSWLMLWOIEOO-UHFFFAOYSA-N 410.297 1.734 30 50 HDEA CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)s2)OC1(C)C 170008268 NMTLJKSZLLKGFX-LLVKDONJSA-N 401.315 1.533 30 50 HDEA COc1cc(C(=O)NS(=O)(=O)c2ccc(Br)c(C#N)c2)ccc1CN 1875344980 QRBRYLRIXXJYLM-UHFFFAOYSA-N 424.276 1.907 30 50 HDEA N#CC1(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@@H]3[C@H]5O)c2)CCCC1 408524926 AOFXUHJHLRKMAX-OBQKDBCYSA-N 415.515 1.643 30 50 HDEA C=CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1 2325884140 NCTRZVQRWBANCT-PYCFMQQDSA-N 418.519 1.863 30 50 HDEA N#Cc1ccc(C(=O)N2CCO[C@@H](CN3CCC(O)CC3)[C@@H]2c2ccccc2)cn1 1857739672 ZXVYWXRAVAQOMU-VXKWHMMOSA-N 406.486 1.992 30 50 HDEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12 253487050 DCMSSKJGUVGMJI-WKHGPKRUSA-N 406.567 1.927 30 50 HDEA COC[C@@]1(CNC(=NCCC(=O)N(C)C)NC[C@H]2CCCS2)CCCCO1 1875344265 AEPKADKIHJQITJ-APWZRJJASA-N 400.589 1.481 30 50 HDEA COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1 72315409 DNVUWHWBCMGQLU-GOSISDBHSA-N 412.439 1.362 30 50 HDEA in-vitro O=C1CC(=O)N(c2ccc(F)cc2)N=C1/C(O)=N/Cc1nnc(S)n1C1CC1 328590163 YYEVJMTYIXELLF-UHFFFAOYSA-N 402.411 1.859 30 50 HDEA N#CC[C@H]1C[C@H](OC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1 2325901064 SDQUECBZLARLSS-NUTKFTJISA-N 410.430 1.366 30 50 HDEA C=CCn1nc(C)c(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c1C 95521957 LEULXCZQAPLEQT-CTNGQTDRSA-N 403.571 1.989 30 50 HDEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)CC(=O)NC[C@H]1CCCO1 225684407 UATVHQZKPPRWKT-CYBMUJFWSA-N 408.455 1.339 30 50 HDEA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1 13574782 AICFASHDVRGEEW-CYVLTUHYSA-N 402.392 1.433 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(C3CC3)nn2)c1 1319142567 CBMKRIIAYPEDDY-UHFFFAOYSA-N 410.253 1.295 30 50 HDEA C=CCS(=O)(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20997040 GUYMCHNYTIPSRX-GOSISDBHSA-N 407.536 1.513 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 1772492971 HCECXNKBMVAQIW-OHWMYBAHSA-N 413.538 1.632 30 50 HDEA Cn1ccn2c(CCNC(=O)c3ccc(COc4ccc(C#N)cc4)o3)nnc2c1=O 1875335560 UFZQMQPSYVXQHE-UHFFFAOYSA-N 418.413 1.444 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc3ccccc3n2)N=N1 2325901050 RRALLOVJIKALEA-VQIMIIECSA-N 405.458 1.892 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CO)C(=O)[C@@]12C 263584869 BRVZONRXRINYIX-XDWPYRDQSA-N 401.415 1.539 30 50 HDEA biogenic C#CCCC1(CCC(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)N=N1 2325886149 YSRMPVNZLBNZEH-KRWDZBQOSA-N 411.510 1.754 30 50 HDEA C#CCn1c(=O)c(CN2CCN(CC(=O)NC(C)C)CC2)cc2ccc(Cl)cc21 20600451 OAMVKGMEOQLLQN-UHFFFAOYSA-N 414.937 1.930 30 50 HDEA CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 248240586 GVPLRRAHYCASPW-DLBZAZTESA-N 422.551 1.603 30 50 HDEA N#Cc1ccc(CC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325886705 FUKPQHHIUQYUBC-IBGZPJMESA-N 416.437 1.178 30 50 HDEA N#CC1(S(=O)(=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)CC1 2325851295 VOISSQXDQBDJDK-SFHVURJKSA-N 409.467 1.756 30 50 HDEA CC(C)(C)c1cc(C(F)(F)F)nc(N/C(O)=N/S(=O)(=O)N2CCOCC2)n1 22779295 KTIHLFJJHYVYFX-UHFFFAOYSA-N 411.406 1.696 30 50 HDEA CCCCCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 96019542 QPPPVPKGHJRGMZ-UHFFFAOYSA-N 418.542 1.876 30 50 HDEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 257356357 HOYYRILTTRZHTJ-YUSFRPNYSA-N 400.471 1.904 30 50 HDEA C#CC/N=C(/O)CN1CCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)CC1 328591863 ZKQMNDDEBAWHRZ-UHFFFAOYSA-N 401.417 1.713 30 50 HDEA CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)[C@@H]1c1ccco1 2187478 NDWRTKZCESUJBG-KQGZCTBQSA-N 409.423 1.087 30 50 HDEA N#Cc1ccccc1NC(=O)C(=O)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 104162248 PAZSTULZOSEHLE-MRXNPFEDSA-N 406.314 1.935 30 50 HDEA CN=c1[nH]c(=NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)[nH]cc1Cl 1875334403 MLISKAVGYRRZMQ-UHFFFAOYSA-N 400.849 1.839 30 50 HDEA C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)N3CCC(O)CC3)cc2)N=N1 2325893659 OYCVRYQPYZXAQL-UHFFFAOYSA-N 404.492 1.527 30 50 HDEA N#Cc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325887022 QUANBNVEHNBMLV-GOSISDBHSA-N 417.425 1.641 30 50 HDEA COc1ccc([C@H]2C[C@@]34NC(=O)[C@@](C#N)([C@H]3C(C)C)[C@@]2(C#N)C(=N)N4NC(N)=O)cc1 245234864 FEJCMQJEMRLSPZ-OSYWVQGVSA-N 421.461 1.177 30 50 HDEA NC(O)=C1C=CC(=NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 334158118 RHMNBDFHXQYBOE-CQSZACIVSA-N 402.476 1.557 30 50 HDEA COc1c2c(cc3c1[C@H](C(=O)Nc1cccc(C)c1)[N@@+](C)(CC(N)=O)CC3)OCO2 247637792 FNKMRJKLRPWELI-KBMIEXCESA-O 412.466 1.900 30 50 HDEA biogenic C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@H](C)C(=O)NC)nc2c1=O 72480337 JXXBVOCZILMSOJ-GFCCVEGCSA-N 413.865 1.867 30 50 HDEA Cc1c(/N=C(\N)NC(=N)Nc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 15636687 IZENIUQFSASBPY-UHFFFAOYSA-N 408.422 1.975 30 50 HDEA N#Cc1cccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c1 299771377 VXGMVLLAPJINPF-OAQYLSRUSA-N 410.518 1.637 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](O)COC)nc2c1=O 72448039 GERHMJPKYJPIOH-CYBMUJFWSA-N 416.865 1.740 30 50 HDEA O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F 100047182 UQWLFOMXECTXNQ-UHFFFAOYSA-N 411.221 1.237 30 50 HDEA in-vitro CCN1C[C@H](C(=O)N2CCCC[C@H](NC(=O)c3ccc(C#N)c(O)c3)C2)CCC1=O 2325864068 FUCWTMZQBNHCDL-MSOLQXFVSA-N 412.490 1.633 30 50 HDEA CN(C)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)C)ccc1-2 1471039 KXFPQESSLFZRDL-UHFFFAOYSA-N 409.489 1.394 30 50 HDEA C=CC(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1 2325884121 CZELXHSLDHLKQZ-RELWKKBWSA-N 418.519 1.863 30 50 HDEA COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(OCC(N)=O)cc2)c1 17087654 ABIXCFJINPTLDX-NDENLUEZSA-N 407.448 1.270 30 50 HDEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCC(=O)O 101021212 DEKOZJHYEARQFI-OAIJDGMUSA-N 404.806 1.953 30 50 HDEA CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)ccc1O 5920896 ZBWZLBJAQVIBRL-AWQFTUOYSA-N 400.439 1.630 30 50 HDEA C#CCCC1(CCNC(=O)[C@](C)(NC(C)=O)c2ccc(S(C)(=O)=O)cc2)N=N1 2325893523 BQOGCVUUTGXNJS-GOSISDBHSA-N 404.492 1.523 30 50 HDEA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#N)c(SC)nc1O 439315100 HNKOKBQBKCSKBS-INIZCTEOSA-N 409.471 1.949 30 50 HDEA CCn1cc(Br)c(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 6961588 IXYJVNVFDXSYIS-VGOFMYFVSA-N 402.230 1.886 30 50 HDEA C=CCN(CC=C)Cc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875355461 KVKIGOYKWLJAIR-LJQANCHMSA-N 420.473 1.202 30 50 HDEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@H]2[C@H]1Oc1nc(=S)ccn12 257356431 HZZBBBBKSSXOCS-ATGSNQNLSA-N 424.456 1.473 30 50 HDEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 14748207 KPMLDLISEADTJY-UHFFFAOYSA-N 423.473 1.974 30 50 HDEA CCN(C/C(O)=N/CCS(=O)(=O)CC/N=C(/O)CN(CC)C1CC1)C1CC1 328590023 WJEKHRWTRHGNCM-UHFFFAOYSA-N 402.561 1.283 30 50 HDEA C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)N1CCOCC1 1857800018 VZKNBARVNHHFMA-CQSZACIVSA-N 419.507 1.596 30 50 HDEA CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1 100424847 UNCHFRDWOPAWPE-UHFFFAOYSA-N 413.518 1.739 30 50 HDEA CC#CC(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CCN(C)C)C2=O)CC1 14950680 ANXYESOQEXYDBW-XMMPIXPASA-N 424.545 1.733 30 50 HDEA Cc1cc(=NC(=O)N=c2ncn(Cc3ccn(C4CCCCC4)n3)[nH]2)[nH]n1CCC#N 1875264152 BXIPWYDJNCLYBO-UHFFFAOYSA-N 422.497 1.935 30 50 HDEA COc1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)nc1 1875350298 IATDUUNJFYXFCV-UHFFFAOYSA-N 410.249 1.772 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)Cc2ccsc2)c1 1875350311 IELOGXUHUXFYBY-ZDUSSCGKSA-N 414.306 1.757 30 50 HDEA O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 12591137 YNPYHWFZTXPDNG-SFHVURJKSA-N 400.442 1.891 30 50 HDEA N#Cc1ncn(-c2ccccc2NC(=O)CN2C(=O)c3ccccc3C(F)(F)C2=O)n1 2325737776 AOYGXLLRZZPPMX-UHFFFAOYSA-N 422.351 1.852 30 50 HDEA N=C(N)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1cccc([N+](=O)[O-])c1 5317300 NLTKAFAJFQNXFH-VRHSPDTKSA-N 415.797 1.818 30 50 HDEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 245309087 ARZXEJNEMADIMX-IKVWTGGYSA-N 424.413 1.332 30 50 HDEA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(C#N)c4)c2=O)CCCC3)no1 169763872 UMBUYQMIUCBCHE-UHFFFAOYSA-N 420.429 1.469 30 50 HDEA COC(=O)CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 253403934 HOOJKJQZLZOKPI-PBAKHKOTSA-N 415.398 1.331 30 50 HDEA biogenic COc1cc(CNC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cc(OC)c1O 487395878 FLARBZIDFXYSLX-KRWDZBQOSA-N 424.457 1.881 30 50 HDEA CCN1CCN(C(=O)CCC2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)CC1 19225567 HRIALXKJELDWJF-UHFFFAOYSA-N 405.539 1.821 30 50 HDEA CN(CC(=O)NCc1ncc(-c2cccc(C#N)c2)[nH]1)S(=O)(=O)c1cccnc1 491973906 AWUIHBUWYYFSOT-UHFFFAOYSA-N 410.459 1.280 30 50 HDEA C[C@H]1C[C@@](O)(CO)[C@@H](C#N)C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216542753 PZJUMOCCKYXWFG-ZAEKHFETSA-N 410.536 1.263 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 253487227 HCECXNKBMVAQIW-DDDBLBCPSA-N 413.538 1.632 30 50 HDEA CCc1onc(C)c1/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1 328603141 FBEBORBJHCGRQS-OAHLLOKOSA-N 414.510 1.697 30 50 HDEA C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2730181 CPQQOQGQROWNKP-CYBMUJFWSA-N 423.520 1.168 30 50 HDEA C#CCN(C(C)=O)c1cccc(C(=O)N2CCN(c3nccn4cnnc34)[C@@H](C)C2)c1 2325746892 UNYHUBRNYPLMBL-INIZCTEOSA-N 417.473 1.461 30 50 HDEA N#CC[C@H]1C[C@H](OC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325901065 SDQUECBZLARLSS-SRCQZFHVSA-N 410.430 1.366 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 1772492973 HCECXNKBMVAQIW-WMALSRPCSA-N 413.538 1.632 30 50 HDEA COC(=O)[C@H]1C[C@H]2CN(C(=O)C3(C#N)CCOCC3)CC(=O)N2[C@H]1c1ccccc1 1857712223 UAHXYIWBJWANJO-LNLFQRSKSA-N 411.458 1.280 30 50 HDEA CC(C)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)[C@@H](C)C1=O 779282167 PMYNSHSGXNTNLF-GJZGRUSLSA-N 420.535 1.219 30 50 HDEA Cc1cc(=NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)[nH]c(C)c1C#N 2356134840 FNDLJWVFCFSCJJ-FQEVSTJZSA-N 411.550 1.753 30 50 HDEA C=CCOCCCN(CC(=O)NC)C(=O)[C@@H]1CCc2nnc(-c3ccccc3)n2C1 1875387115 PIZAMBASHOEOSR-GOSISDBHSA-N 411.506 1.675 30 50 HDEA C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C 13783471 OHCQJHSOBUTRHG-QCDUZCBPSA-N 410.507 1.520 30 50 HDEA biogenic,in-vitro CCN1C[C@H](C(=O)N2CCCC[C@@H](NC(=O)c3ccc(C#N)c(O)c3)C2)CCC1=O 2325864069 FUCWTMZQBNHCDL-QZTJIDSGSA-N 412.490 1.633 30 50 HDEA C=CCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 5828765 FKRGPBXSPACHGO-WYMLVPIESA-N 414.512 1.918 30 50 HDEA N#Cc1ccc(N2CC[C@@H](O)[C@]3(CCCN(C(=O)CCCn4cccn4)C3)C2)nc1 1857685483 KZDZAFGVVZYUKQ-DENIHFKCSA-N 408.506 1.810 30 50 HDEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)N=N1 2325900874 MNLMQNHFHPMURE-INIZCTEOSA-N 404.492 1.839 30 50 HDEA C#CCCC1(CCNC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)N=N1 2325900266 RKOVAZXYKUZITK-MRXNPFEDSA-N 407.430 1.143 30 50 HDEA C[C@@]1(C#N)CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2cc(C#N)c[nH]2)CC3)C1 1875240876 JFDDDJJQBXKMDZ-NRFANRHFSA-N 405.462 1.547 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](C)O)C(=O)[C@@]12C 253409794 MKWRJUDSHLVUAW-XDWPYRDQSA-N 401.415 1.539 30 50 HDEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCO)C(=O)[C@@]12C 253407044 JMPDRRXDKWDBFQ-OQHXPNFOSA-N 401.415 1.541 30 50 HDEA biogenic CCC(=O)N[C@H](c1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2)C(C)C 12211967 XGPBNVWKKIOQHE-SFHVURJKSA-N 417.510 1.538 30 50 HDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3n[nH]c(C)n3)nc2c1=O 72418606 FQETURAZYDVANZ-UHFFFAOYSA-N 407.434 1.915 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H]3CCNC3=O)nc2c1=O 72423616 RGBLYSWYCTYAHJ-CQSZACIVSA-N 411.849 1.621 30 50 HDEA C#CCOc1ccc(CNC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 328602356 BIXJKKMBWMMIFS-LJQANCHMSA-N 408.502 1.720 30 50 HDEA CN=C(NCCN1CCOCC1)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 1875255686 XDDWWGIKQOWPEB-IAGOWNOFSA-N 407.534 1.437 30 50 HDEA CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1 328604327 JJBZJXDTIWCFRP-QGZVFWFLSA-N 409.494 1.630 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2sc(O)nc2C)N=N1 1875381819 IOULDDGMYFMFMA-GFCCVEGCSA-N 411.509 1.392 30 50 HDEA O=C(NCC#CCNC(=O)c1nc2ccccn2c1F)c1nc2ccccn2c1F 2325741461 SHPVFUOFWHSJMX-UHFFFAOYSA-N 408.368 1.423 30 50 HDEA CCc1noc(CCCC(=O)N=[S@@]2(=O)CCCN(c3cc(C#N)ncn3)CC2)n1 2332238579 DFRGXJYLSANHII-GDLZYMKVSA-N 417.495 1.521 30 50 HDEA N#Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1 2325887086 UHIKIWRUIGMUJE-GOSISDBHSA-N 417.425 1.641 30 50 HDEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)N=N1 2325894838 SMVIOKOBWWETAM-UHFFFAOYSA-N 410.434 1.861 30 50 HDEA C=C(CN1CCN(C(=O)c2ccc(C)c(F)c2)CC1)C(=O)N[C@@H](C)c1nncn1C 2325826007 LKXRIZBUGRGCNH-INIZCTEOSA-N 414.485 1.454 30 50 HDEA COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1OC 2049274203 DHBAQSITMOPJCL-UHFFFAOYSA-N 404.448 1.684 30 50 HDEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2CCc2ccccc2)n(C)c1=O 6025437 KHGCFFMCLVJZEP-OEAKJJBVSA-N 418.457 1.828 30 50 HDEA COc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cc(C#N)ccn1 1875350084 AAEWNYPWPAWJSM-UHFFFAOYSA-N 410.249 1.772 30 50 HDEA Cc1nnc2n1CC[C@@]2(C)C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350637 VMBUVTHOVAWERR-OAHLLOKOSA-N 424.280 1.387 30 50 HDEA CC(C)(C)OC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C 71788031 ZZGDWIAZPUAPHR-NSHDSACASA-N 400.428 1.609 30 50 HDEA in-vitro Cc1cc(=NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)[nH]c(C)c1C#N 2356134841 FNDLJWVFCFSCJJ-HXUWFJFHSA-N 411.550 1.753 30 50 HDEA C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)NC1=S 230030435 JUNDWIBVRGDXRW-KXBFYZLASA-N 400.460 1.926 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)COc2ccc(CC)cc2)N=N1 2325900929 NUVCCUFSZUDADH-MJGOQNOKSA-N 412.490 1.671 30 50 HDEA N#C[C@@H]1CC[C@@H](CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1 1875353378 QPCVMBRRLIGVCM-ZACQAIPSSA-N 409.494 1.955 30 50 HDEA COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 33909279 REYRJCMBULXYSH-UUYOSTAYSA-N 404.430 1.926 30 50 HDEA O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)C5CC5)CC4)cccc3C2=O)C(=O)N1 2325896627 BLCBWJDEEAZSBE-FQEVSTJZSA-N 419.481 1.448 30 50 HDEA CC(C)c1nc(C#N)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1 170623817 XGNKLMCBDYUAEU-UHFFFAOYSA-N 418.475 1.952 30 50 HDEA CCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C 5929050 ONZSERNDCRMJFW-QGMBQPNBSA-N 421.255 1.660 30 50 HDEA C#C[C@@]1(O)CCN(C(=O)C(=O)N=c2cc(C)n(-c3ccc(Cl)cc3Cl)[nH]2)C1 2325732854 FRHLOTATMDGSTL-GOSISDBHSA-N 407.257 1.445 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)c2ccc3ccccc3n2)N=N1 2325901049 RRALLOVJIKALEA-QFBILLFUSA-N 405.458 1.892 30 50 HDEA C=CCOc1ccccc1CN1CC(=O)N(CCCN2CCCC2=O)C[C@@H](O)C1 14534381 ITPGOTVSORZZCX-IBGZPJMESA-N 401.507 1.269 30 50 HDEA CCOc1ccc(/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cn1 328602757 CUEYRYFPFRPSPW-OAHLLOKOSA-N 413.478 1.716 30 50 HDEA C[N+](C)=C1C=CC(=NC(O)=C2C=CC(=[S@](=O)(O)[C@@H]3CCS(=O)(=O)C3)C=C2)C=C1 334157964 CJFHFOUHUCIMTC-GOSISDBHSA-O 423.536 1.279 30 50 HDEA Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1 13110950 LQMJDRDGHPWVOK-UHFFFAOYSA-N 406.420 1.387 30 50 HDEA N#C[C@@]1(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(-c4cncc(N)c4)nn2)C3)CCCOC1 1875357945 CHWWXPFFXYUKEO-FIKGOQFSSA-N 407.478 1.937 30 50 HDEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)[C@H]1CCCO1 245255432 HYTFZAUPYQAMQU-MUXVIGPSSA-N 412.508 1.644 30 50 HDEA C=C(C)Cn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 622450 BDDQXWMDSQKWSV-UHFFFAOYSA-N 414.487 1.845 30 50 HDEA Clc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 4611260 XBATUADSKOXQJJ-DEDYPNTBSA-N 403.874 1.644 30 50 HDEA COc1ccc([C@@H]2C[C@@]34NC(=O)[C@@](C#N)([C@@H]3C(C)C)[C@@]2(C#N)C(=N)N4NC(N)=O)cc1 169685611 FEJCMQJEMRLSPZ-IQUZMVKNSA-N 421.461 1.177 30 50 HDEA CN(CCCC(=O)O/N=C(\N)c1ccncc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 6574676 VNNQZLHSEYMXPU-UHFFFAOYSA-N 421.435 1.254 30 50 HDEA COC[C@]1(CNC(=NCCC(=O)N(C)C)NC[C@H]2CCCS2)CCCCO1 1875344268 AEPKADKIHJQITJ-VQIMIIECSA-N 400.589 1.481 30 50 HDEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)Cn1cnc3ccccc3c1=O)C2 14541559 SOJXGGUKBUWVMT-UHFFFAOYSA-N 421.457 1.541 30 50 HDEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NC23CN4CN(CN(C4)C2)C3)C1=O 19322422 LDUDCIJZGDZOTK-CHHVJCJISA-N 408.458 1.022 30 50 HDEA N#Cc1ccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cc1 299765881 YYMLCOLEUGVJGA-OAQYLSRUSA-N 410.518 1.637 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(C3CC3)cn2)c1 1875350584 SRNHAVPPQIEROG-UHFFFAOYSA-N 409.265 1.900 30 50 HDEA Cc1ccc(S(=O)(=O)C/N=C(\CN2CCOCC2)n2nnc3ccccc32)cc1 106812628 FHAFYQYGLDSGLD-QZQOTICOSA-N 413.503 1.750 30 50 HDEA CC#CC(=O)N1CCc2c(C(=O)NCc3ccc(OC)cc3)c(OC)cc(=O)n2CC1 12124444 GXUQKVJLVQGALQ-UHFFFAOYSA-N 423.469 1.204 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2ncc3cccnc32)c1 1875350395 KYHZVFYHWPAUHL-UHFFFAOYSA-N 420.248 1.571 30 50 HDEA Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O 4679012 PQVJKQYWNAZHTI-DEDYPNTBSA-N 400.439 1.007 30 50 HDEA C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 3872623 OHCQJHSOBUTRHG-ZSYKLFOYSA-N 410.507 1.520 30 50 HDEA in-man C#CCC(CC#C)C(=O)N[C@@H](CO)CNC(=O)c1ccc(O)c(-c2ccccc2)c1 2325873007 VGCBZOMJLZBPOQ-HXUWFJFHSA-N 404.466 1.929 30 50 HDEA N#Cc1c[nH]c(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)c1 1875241189 QFXCECRBNXQPOU-IBGZPJMESA-N 421.501 1.919 30 50 HDEA C=C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@@H]1[C@@H](F)[C@H](NC(=O)/C=C/c1cnc(OC)nc1)C2 2325872651 IEROTRROBICXTH-XDUBUYGYSA-N 400.454 1.907 30 50 HDEA O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 3809801 LVRLSYPNFFBYCZ-VGWMRTNUSA-N 408.545 1.941 30 50 HDEA investigational CC(C)CN1CCN(C(=O)C[C@@H](C)N=C2NS(=O)(=O)c3ccccc32)[C@H](C)C1=O 1875263735 PMYNSHSGXNTNLF-HUUCEWRRSA-N 420.535 1.219 30 50 HDEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@@H](O)CN1CCC(O)CC1 95522394 LNOYBZYDIXQHSP-FQEVSTJZSA-N 403.523 1.627 30 50 HDEA C=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21 230024893 IINZGVRPGZAYQZ-HMSHQKHKSA-N 401.466 1.860 30 50 HDEA COCCC(=O)N1C[C@H]2CN(Cc3ccc(C#CC(C)(C)O)s3)C[C@]2(CO)C1 1772811389 SXHPQCDXEWJKBK-IIBYNOLFSA-N 406.548 1.160 30 50 HDEA N#Cc1c[nH]c(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1 1857715474 TVBJMJYJFVLNKG-UHFFFAOYSA-N 408.462 1.339 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)C(N)=O)C(=O)[C@@]12C 263586245 RQQZUURROCFJTM-MGAQWCLASA-N 414.414 1.032 30 50 HDEA biogenic CCCCN1CCOC[C@H]1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 170597782 ZVKNIAVHTWIXKC-FQEVSTJZSA-N 410.522 1.876 30 50 HDEA C=CCc1cc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)ccc1OC 1857732280 KKPJRTSMHBNHBW-QYZOEREBSA-N 401.507 1.474 30 50 HDEA C#C[C@@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1)[C@@H]1CCOC1 225657750 NYZAAPGFWDPUFP-IUODEOHRSA-N 404.485 1.294 30 50 HDEA C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3ccccc32)C(C(=O)OCC)=C1C 1051284 DOQSVLUGNXOSIX-QFIPXVFZSA-N 412.442 1.916 30 50 HDEA C#C[C@H]1C[C@H]1C(=O)N[C@@H]1CC[C@@H](C)N(C(=O)/C=C/c2ccc3c(c2)NC(=O)CO3)C1 2325872641 HRUFUYNQJYIVCX-YZDREFLHSA-N 407.470 1.796 30 50 HDEA C#CCCC1(CCC(=O)N2C[C@@H](C(=O)N3CCOCC3)[C@H](c3cn(C)cn3)C2)N=N1 2325894913 XQCAJDILUYTTIX-IAGOWNOFSA-N 412.494 1.177 30 50 HDEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)Cn2cc(C)c(O)nc2=O)C1 1857717022 LERYAANNPFDFBS-MRXNPFEDSA-N 412.446 1.455 30 50 HDEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCCOC(C)C)C2 14538319 JKOSAURRAORPTF-SFHVURJKSA-N 403.571 1.719 30 50 HDEA C#C[C@@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1)[C@H]1CCOC1 225657694 NYZAAPGFWDPUFP-SWLSCSKDSA-N 404.485 1.294 30 50 HDEA CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 4738148 VNABNPZHVUBQPC-CJLVFECKSA-N 411.510 1.662 30 50 HDEA N#Cc1ccc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cc1 299765880 YYMLCOLEUGVJGA-NRFANRHFSA-N 410.518 1.637 30 50 HDEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccccc1 6702801 MSIBSQVIEGZSSH-OAHLLOKOSA-N 415.519 1.906 30 50 HDEA N#Cc1cc2c(cc1NC(=O)Cn1c(-c3nonc3N)nc3ccccc31)OCO2 8892311 YIGAKGRPEFVHGH-UHFFFAOYSA-N 403.358 1.908 30 50 HDEA COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)CC#N)cc1 225606541 DDFNNLWSOODFTE-UHFFFAOYSA-N 411.417 1.701 30 50 HDEA C[C@@H](O)CN1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@H](C)C1 242346977 ZKUBLRZMJKYZSX-GHMZBOCLSA-N 420.304 1.535 30 50 HDEA C=C(C)COCCN(CC(=O)NC)C(=O)[C@H]1CCc2nnc(-c3ccccc3)n2C1 1875384431 OXTGHKGOJCGQPF-SFHVURJKSA-N 411.506 1.675 30 50 HDEA CO/N=C(\C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C(C)(C)C1(F)F)c1csc(=N)[nH]1 2325872856 PMHGRYOVCVOKHK-LVTOAGKDSA-N 413.450 1.009 30 50 HDEA CNC(=O)C[C@H]1S/C(=N/c2ccc(OC)c(F)c2)N(CCc2ncnn2C)C1=O 1875265289 POQRWUJHQIVXMW-CGUCZKFASA-N 420.470 1.273 30 50 HDEA N#Cc1nccnc1N1CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67673040 AQAZFHCBIHECSL-QHCPKHFHSA-N 420.517 1.066 30 50 HDEA C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@H]12 253487048 DCMSSKJGUVGMJI-OZOVBHBASA-N 406.567 1.927 30 50 HDEA O=C(O)CNS(=O)(=O)c1ccc(/C=N/NC(=S)Nc2ccccc2F)cc1 1875324014 YKYFVWXRCYRYBO-GIJQJNRQSA-N 410.452 1.509 30 50 HDEA C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCc3sccc3[C@H]2CC)c1=O 217159430 RNVDHLMGLBCFDC-OAHLLOKOSA-N 416.503 1.141 30 50 HDEA C=CCC(=O)NC[C@](C)(CO)Cc1cn(-c2c(C(=O)O)c3ccccc3n2C)nn1 1875355223 DCQXYMADNCJYQN-OAQYLSRUSA-N 411.462 1.691 30 50 HDEA C[C@H](O)CN1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 242346979 ZKUBLRZMJKYZSX-QWRGUYRKSA-N 420.304 1.535 30 50 HDEA C=CCS(=O)(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20997042 GUYMCHNYTIPSRX-SFHVURJKSA-N 407.536 1.513 30 50 HDEA C=CCN(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 244691925 JLKRPUMTZXRVQU-HBNIDQTRSA-N 407.470 1.004 30 50 HDEA CC(C)(C)OC(=O)C1=NO[C@H](C(=O)N2CCN(/C(O)=N/C3CCCCC3)CC2)C1 328592540 YJYSVNLFEOSJOW-INIZCTEOSA-N 408.499 1.864 30 50 HDEA COS(=O)(=O)OC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 169747802 OCMWAKKCBQCYLK-FZMZJTMJSA-N 424.262 1.761 30 50 HDEA Cn1ncc(C#N)c1S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819363 CGWLQNSTARJTAP-QWHCGFSZSA-N 409.265 1.663 30 50 HDEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 1174650 VUQUWZYIEHTQLW-KGENOOAVSA-N 417.487 1.545 30 50 HDEA CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788004 KEULITJLZYZYPU-AWEZNQCLSA-N 420.418 1.620 30 50 HDEA in-vitro CCN1CCN(CCN2CC3(CCN(Cc4ccccc4C#N)CC3)OC2=O)CC1 72430663 XLTFTDBDWVFDPA-UHFFFAOYSA-N 411.550 1.983 30 50 HDEA Cn1c(=O)nc(O)c2nc(CCC(=O)[C@@H](C#N)c3nc(C(F)(F)F)cs3)[nH]c21 2325745733 IKEQTFOYDCTENZ-ZCFIWIBFSA-N 412.353 1.647 30 50 HDEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2 247693393 XTGFQJQJCDIKLY-UQBPGWFLSA-O 412.466 1.900 30 50 HDEA biogenic COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)Cn2cc(C)c(O)nc2=O)C1 1857717019 LERYAANNPFDFBS-INIZCTEOSA-N 412.446 1.455 30 50 HDEA CN(CC(=O)NC[C@H]1[C@H]2CN(c3cccc(C#N)n3)C[C@]23CC[C@H]1O3)C1CCCC1 1857734420 JCFILKCUWKKHJM-DZCCDHAISA-N 409.534 1.928 30 50 HDEA Cc1ccc(Cn2c(N/N=C/c3ccc(O)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5054409 HPFZTPDGRRFPLI-SSDVNMTOSA-N 404.430 1.932 30 50 HDEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2 23354077 OZDHHDPKWQDSQE-SFHVURJKSA-N 415.582 1.863 30 50 HDEA C=CCn1c(SCC(=O)N(CCO)CCO)nc2sc3c(c2c1=O)CCC3 703618 UUAQEASKJNACBP-UHFFFAOYSA-N 409.533 1.038 30 50 HDEA COc1ccsc1/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 328607770 XAPDPBPDWYPQIA-ZDUSSCGKSA-N 404.492 1.993 30 50 HDEA Cc1cc(C)n2nc(C)c(C(=O)N[C@@H]3CN(c4cccc(C#N)n4)CC[C@@H]3O)c2n1 1857679397 KBROZPCOQXEHFR-SJORKVTESA-N 405.462 1.291 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)c2cscn2)c1 1875350613 UQNKMNZTMHCPPI-NSHDSACASA-N 401.267 1.282 30 50 HDEA CC#CC(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CCN(C)C)C2=O)CC1 14950683 ANXYESOQEXYDBW-DEOSSOPVSA-N 424.545 1.733 30 50 HDEA C#CCN1C(=O)c2ccc(C(=O)N3CCOc4ccc(C#C)cc43)cc2S1(=O)=O 2325740890 PXQKHDMGBPOYNB-UHFFFAOYSA-N 406.419 1.485 30 50 HDEA CCN1CCN(CCCN2CC3(CCN(c4cccc(C#N)n4)CC3)OC2=O)CC1 77539396 ZYSOQECLLRBNBT-UHFFFAOYSA-N 412.538 1.772 30 50 HDEA COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N@@+](C)(CC(N)=O)CC3)OCO2 247637795 FNKMRJKLRPWELI-UQBPGWFLSA-O 412.466 1.900 30 50 HDEA biogenic COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)c1 32575608 GAFUNMBZUCBEET-FBHDLOMBSA-N 416.459 1.456 30 50 HDEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCN1CCOCC1)C2 23354180 YYTMKAHJQNHMTA-IBGZPJMESA-N 415.582 1.864 30 50 HDEA C=CCN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(OC)c5)C(=O)[C@H]24)O3)CC1 77355282 WNOQJISRGGKWFC-XARGGIHNSA-N 423.513 1.307 30 50 HDEA C/N=C(/NCCN1CCOCC1)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 849070615 XDDWWGIKQOWPEB-CALCHBBNSA-N 407.534 1.437 30 50 HDEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)[C@H]1CCCO1 245325271 DSVUHVPGLNEDBD-QHTDQSPISA-N 424.500 1.238 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@]2(O)[C@H]3[C@H]4C[C@@H]5[C@H]6[C@@H](C[C@H]53)[C@@H]2[C@@H]64)cc1 427998256 VBFRDXZHJFOINH-YMPPPQHUSA-N 414.527 1.390 30 50 HDEA COc1ccc(-c2ccn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1 144699724 DNVUWHWBCMGQLU-SFHVURJKSA-N 412.439 1.362 30 50 HDEA in-vitro COCc1cc(C)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C#N 6140669 GOYHEVDHDKXVCN-UHFFFAOYSA-N 406.489 1.786 30 50 HDEA C#CCOc1ncccc1C(=O)NCC(C)(C)CNC(=O)c1cccnc1OCC#C 2325726764 CUEMFFUOHIPPIJ-UHFFFAOYSA-N 420.469 1.687 30 50 HDEA Cn1ccc(CNc2ccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c(O)c2)n1 2325748143 PLDNLGMJXRTFFC-UHFFFAOYSA-N 417.473 1.967 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc(O)c1)n2CCOc1ccccc1 5356353 HAZAFVBBDHZLQH-LPYMAVHISA-N 420.429 1.654 30 50 HDEA N#Cc1ccc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cn1 299786586 VZUJEXRZRUJBKR-FQEVSTJZSA-N 411.506 1.032 30 50 HDEA C/C(Cl)=C/Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 71787266 XPWCVNPKXNPAAT-ZKRKXYIJSA-N 402.842 1.728 30 50 HDEA Cn1cc(C#N)cc1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857715464 SPIYAKXMNSCKMA-UHFFFAOYSA-N 422.489 1.349 30 50 HDEA CS(=O)(=O)OCCOCCOCCOCCOCCOCc1ccccc1 390835881 ILKVVAFIJJSDHU-UHFFFAOYSA-N 406.497 1.246 30 50 HDEA C#CCCC1(CCNC(=O)[C@H]2C[C@@H](O)CN2C(=O)COc2ccc(CC)cc2)N=N1 2325900928 NUVCCUFSZUDADH-IEBWSBKVSA-N 412.490 1.671 30 50 HDEA C=CCN(C(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(C)c1=O)c1ccccc1 20344976 DGGKTOOQLRBAOZ-UHFFFAOYSA-N 422.441 1.409 30 50 HDEA COc1cc(CNC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cc(OC)c1O 487395879 FLARBZIDFXYSLX-QGZVFWFLSA-N 424.457 1.881 30 50 HDEA CN(C)CCN1CC2(CCC1=O)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 95506365 UXXCLZYCTXJSHU-UHFFFAOYSA-N 404.536 1.513 30 50 HDEA N#Cc1nccnc1N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857704741 DLFJVYWYGWDQMM-SFHVURJKSA-N 411.437 1.763 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H](O)COC)nc2c1=O 72448040 GERHMJPKYJPIOH-ZDUSSCGKSA-N 416.865 1.740 30 50 HDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 245226639 HBBGEQSUIIBRLK-XUSASGSUSA-N 422.441 1.818 30 50 HDEA C[C@@H](Sc1nc(CC(=O)N=c2cc(-c3cccc(C#N)c3)[nH][nH]2)cs1)C(N)=O 2325852065 RFIFVBDOZPXELF-SNVBAGLBSA-N 412.500 1.974 30 50 HDEA CCc1nccn1CCC(=O)N[C@@H]1CCC[C@@H](NC(=O)C2(C#N)CCOCC2)C1 1857700512 VQZQSXXAWDJOGT-IAGOWNOFSA-N 401.511 1.700 30 50 HDEA CC#CC(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2OC)CC1 20999499 MYQOPBIPUHCJGU-HXUWFJFHSA-N 409.530 1.991 30 50 HDEA CCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCC)ccc1-2 2697081 AMSWVTXZOGJRON-UHFFFAOYSA-N 409.489 1.490 30 50 HDEA N#Cc1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@H](c1ccccc1)SC=2C(N)=O 4482384 QVWYDJMAYIAUCT-LSSBLYJVSA-N 400.463 1.493 30 50 HDEA CS(=O)(=O)OC[C@@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1[C@]13C=C[C@@]21CC=CC3 247491330 BOSSPJDWKCROFO-SUMCQTLJSA-N 400.518 1.880 30 50 HDEA CS(=O)(=O)Nc1cc(Br)cnc1NC(=O)c1cnc(C#N)s1 2325828231 BMNNYMGEZGEBEQ-UHFFFAOYSA-N 402.255 1.796 30 50 HDEA COc1cc(CN2CCn3nc(C#N)cc3C2)ccc1OCC(=O)N1CCOCC1 824609276 YPIHVPKFOOAEKC-UHFFFAOYSA-N 411.462 1.017 30 50 HDEA NC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccccc1O 6694615 OLVHJWCVNWZNKX-PXNCGERRSA-N 403.851 1.965 30 50 HDEA COc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)C[n+]4cc(O)on4)C3)C2)c1 20201752 IVZHUZFFHLFIJM-HXUWFJFHSA-O 405.450 1.330 30 50 HDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)c2cccs2)c1 1875350268 HENAVCGAGTUSTN-LBPRGKRZSA-N 400.279 1.887 30 50 HDEA COC(=O)c1ccccc1CS(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1 1532062 XMQFTWRPUQYINF-UHFFFAOYSA-N 410.408 1.136 30 50 HDEA biogenic,in-vitro C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1 170602347 KOJIRQSWAYMSOY-OAHLLOKOSA-N 421.519 1.680 30 50 HDEA N#Cc1ccc(C2(NCC(=O)N3CCN(C(=O)c4ccco4)CC3)CCOCC2)cc1 2325828200 AMNHHBPXONCFFI-UHFFFAOYSA-N 422.485 1.731 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccccc1O)n2CCc1ccccc1 5295392 GCJOOAVFCMLNLB-XKZIYDEJSA-N 404.430 1.818 30 50 HDEA COC[C@]1(CNC(=NCCC(=O)N(C)C)NC[C@@H]2CCCS2)CCCCO1 1875344267 AEPKADKIHJQITJ-QFBILLFUSA-N 400.589 1.481 30 50 HDEA C#CCCC(=O)N[C@H]1C[C@H]2C[C@@H](NC(=O)[C@H]3CCS(=O)(=O)C34CCC4)C[C@H]2C1 2325872520 BDYIXZHWESOIGO-MDMSPXHWSA-N 406.548 1.547 30 50 HDEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12195395 BZNVNVLVQFRTRL-UHFFFAOYSA-N 405.520 1.598 30 50 HDEA O=C(N=C1C=CC(=C(O)NC[C@@H](O)c2ccccc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158163 UXQFOPGUPPXLIH-QZTJIDSGSA-N 417.487 1.543 30 50 HDEA N#Cc1nccnc1N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240386 BXRGBZSZHMJHDM-SFHVURJKSA-N 406.490 1.745 30 50 HDEA N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 20614050 NKBAGZKEWHGMEY-SFHVURJKSA-N 422.441 1.415 30 50 HDEA C#CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253370928 YHJVEHHJBQJOOW-UAGQMJEPSA-N 404.488 1.529 30 50 HDEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 245309088 ARZXEJNEMADIMX-OOSNJVJTSA-N 424.413 1.332 30 50 HDEA CN(C)S(=O)(=O)N(CC#N)CC(=O)Nc1ccc(OCc2ccccc2)cc1 241644746 PTAXUMPSJBGAIC-UHFFFAOYSA-N 402.476 1.836 30 50 HDEA C=CCC(O)(CC=C)CNS(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 670458548 XSZJCULBCFBYMH-UHFFFAOYSA-N 403.526 1.067 30 50 HDEA CCCCN1CCOC[C@@H]1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 170597781 ZVKNIAVHTWIXKC-HXUWFJFHSA-N 410.522 1.876 30 50 HDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1)n2CCOc1ccccc1 5356361 AGBKAHPSWAGBLN-LPYMAVHISA-N 420.429 1.654 30 50 HDEA CS(=O)(=O)Nc1cccc(C#CCNS(=O)(=O)c2c[nH]c3ncccc23)c1 2325730817 QDHFSQYUDGCGHI-UHFFFAOYSA-N 404.473 1.264 30 50 HDEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)N=N1 2325900875 MNLMQNHFHPMURE-MRXNPFEDSA-N 404.492 1.839 30 50 HDEA C#CCCC1(CCNC(=O)[C@@](C)(NC(C)=O)c2ccc(S(C)(=O)=O)cc2)N=N1 2325893524 BQOGCVUUTGXNJS-SFHVURJKSA-N 404.492 1.523 30 50 HDEA O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)C5CC5)CC4)cccc3C2=O)C(=O)N1 2325896628 BLCBWJDEEAZSBE-HXUWFJFHSA-N 419.481 1.448 30 50 HDEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCCOC(C)C)C2 14538318 JKOSAURRAORPTF-GOSISDBHSA-N 403.571 1.719 30 50 HDEA Cc1c(Cl)cnn1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350598 TWURNYMZVJSKHZ-UHFFFAOYSA-N 417.672 1.984 30 50 HDEA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3cccc(C#N)c3)c(=O)n(C)c2n1 12445592 DSKJIBMAJXUUCV-UHFFFAOYSA-N 417.469 1.950 30 50 HDEA CNC(=O)CCN=C(NCCNc1ncccc1C#N)N1CC[C@@H](c2ccco2)C1 1875344773 MFSLNDDTWYXMKJ-QGZVFWFLSA-N 409.494 1.529 30 50 HDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCN1CCOCC1)C2 23353516 ASLDOYFXDRQXOH-SFHVURJKSA-N 401.555 1.474 30 50 HDEA Cc1ccc(S(=O)(=O)N/N=C2\C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1 22938125 UDLXWFKNLSZKMY-XTQSDGFTSA-N 410.543 1.828 30 50 HDEA C#CCOCCNC(=O)N1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952891603 ANLXVBRYUULXEC-QGZVFWFLSA-N 409.368 1.997 30 50 HDEA C#CC[C@]1(O)C[C@@H](C(=O)N2CC=C[C@H]2CNC(=O)c2cc(-c3ccccn3)[nH]n2)C1 2325872458 YNWUVUILSXSGKO-PONJGIIJSA-N 405.458 1.133 30 50 HDEA C=CCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 4251036 POOPORGZRRCKEZ-UHFFFAOYSA-N 407.430 1.387 30 50 HDEA C#CCCC1(CCNC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)N=N1 2325900265 RKOVAZXYKUZITK-INIZCTEOSA-N 407.430 1.143 30 50 HDEA CC#CC(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2OC)CC1 20999498 MYQOPBIPUHCJGU-FQEVSTJZSA-N 409.530 1.991 30 50 HDEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)[C@H]1CCCO1 245325937 HZMYNJNOVVCOKQ-BOJMUTDGSA-N 410.473 1.196 30 50 HDEA COc1ccc2nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc(C)c2c1 2299607 SWHJFSSWUFTYMW-UHFFFAOYSA-N 416.419 1.971 30 50 HDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)o1 828166475 MBUWAQDLQCPSHA-WOVMLBJDSA-N 419.525 1.699 30 50 HDEA Cc1c(S(=O)(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)sc2ccc(C#N)cc12 1857730715 VMMDICBQUYXFKL-QAPCUYQASA-N 403.485 1.803 30 50 HDEA C#CCN(C)C/C=C/C(=O)N1CCN(C(=O)Cc2cncc3ccccc23)[C@H](C)C1 1875375739 GYJOZQNGVLYLKL-QPGLYAHGSA-N 404.514 1.958 30 50 HDEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 2100557480 VDHDPLHPRIRTNR-CQSZACIVSA-N 408.422 1.197 30 50 HDEA COc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 328602372 BLLBCTGGXPWAON-QUCCMNQESA-N 409.490 1.532 30 50 HDEA COC(=O)CNC(=O)c1ccc(NS(=O)(=O)Cc2ccc(F)cc2C#N)cc1 328596132 UGEHWZDYFQFWIY-UHFFFAOYSA-N 405.407 1.542 30 50 HDEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccccc1 6702800 MSIBSQVIEGZSSH-HNNXBMFYSA-N 415.519 1.906 30 50 HDEA Cn1c(=O)nc(O)c2nc(CCC(=O)[C@H](C#N)c3nc(C(F)(F)F)cs3)[nH]c21 2325745732 IKEQTFOYDCTENZ-LURJTMIESA-N 412.353 1.647 30 50 HDEA CCOc1cccnc1/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 328604500 KFLALRYGGFJTOC-HNNXBMFYSA-N 413.478 1.716 30 50 HDEA O=[N+]([O-])c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 8984612 GAOMUPDHCXHOJW-XSFVSMFZSA-N 413.438 1.504 30 50 HDEA Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2CCc2ccccc2)n(C)c1=O 25540237 HUWWJNMNLXBHHM-OEAKJJBVSA-N 418.457 1.828 30 50 HDEA N#Cc1ccc2ncc(CN3CCC[C@@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)n2c1 328604445 JXIWCFJYKCCIMW-XLIONFOSSA-N 419.489 1.171 30 50 HDEA Cc1cc(C)nc(N2C(=O)C[C@@H](C(=O)O)N/C2=N\CCc2c[nH]c3ccccc23)n1 49601281 YXNJRZATGSHMFX-KRWDZBQOSA-N 406.446 1.953 30 50 HDEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12 4025492 YQLBSIKYCRLZHT-JOCHJYFZSA-N 412.442 1.910 30 50 HDEA biogenic O=S1(=O)CC[C@@H](N2CCN(C(O)=C3C=CC(=Nc4ncccn4)C=C3)CC2)C1 334159290 VCCQPJZFXFHSBO-QGZVFWFLSA-N 401.492 1.249 30 50 HDEA N#Cc1ccc(NCCNS(=O)(=O)c2ccc(Cl)c(-c3nn[nH]n3)c2)nc1 799762080 VYGNMENIRLSTJP-UHFFFAOYSA-N 404.843 1.177 30 50 HDEA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2C 15867235 XTAPCTKLKWDCCC-UHFFFAOYSA-N 421.413 1.091 30 50 HDEA NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 15933668 LEOBFLFUYMSCNW-OCKHKDLRSA-N 401.404 1.347 30 50 HDEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1 22913157 LLMXDSNEQYSTTN-NRFANRHFSA-N 403.567 1.647 30 50 HDEA C#CCCC1(CCC(=O)NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)N=N1 2325901229 YTRSGZLOBQQLMW-UHFFFAOYSA-N 403.508 1.521 30 50 HDEA CCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C 71782633 WRJGTYQBFQVWME-NVMNQCDNSA-N 405.256 1.662 30 50 HDEA C[C@H](O)CN1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@H](C)C1 242346978 ZKUBLRZMJKYZSX-MNOVXSKESA-N 420.304 1.535 30 50 HDEA Cc1cc(C)nc(N2C(=O)C[C@H](C(=O)O)N/C2=N\CCc2c[nH]c3ccccc23)n1 49601280 YXNJRZATGSHMFX-QGZVFWFLSA-N 406.446 1.953 30 50 HDEA Cc1ccc(Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 5356576 SRPQMBRZPMURFQ-LSHDLFTRSA-N 420.429 1.637 30 50 HDEA COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1 225832254 LEJHDYDBVWZACV-QZKOUSHUSA-N 409.420 1.339 30 50 HDEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCCO2 1140848 RBAXIPJCVHFGMG-UHFFFAOYSA-N 401.444 1.929 30 50 HDEA COC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc(C#N)cn3C)CC(=O)N2[C@H]1c1ccccc1 1857717511 WPUKZZVUCWOYGY-ZWOKBUDYSA-N 406.442 1.484 30 50 HDEA COCCC(=O)N1C[C@H]2CN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@]2(CO)C1 1772811387 SXHPQCDXEWJKBK-IERDGZPVSA-N 406.548 1.160 30 50 HDEA C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 13111092 CLOQVZCSBYBUPB-KGGHGJDLSA-N 410.507 1.520 30 50 HDEA biogenic,in-vitro O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 12591133 YNPYHWFZTXPDNG-GOSISDBHSA-N 400.442 1.891 30 50 HDEA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC#N)c(=O)n2-c1ccccc1OC 20275128 HOBDXBRSFQTBBF-UHFFFAOYSA-N 406.398 1.744 30 50 HDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@@H]3CCCNC3=O)nc2c1=O 72463076 YBQAAXXUYOHNOX-OAHLLOKOSA-N 409.446 1.567 30 50 HDEA N#CC1(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@@H]3[C@@H]5O)c2)CCCC1 408524924 AOFXUHJHLRKMAX-BHEBFOIGSA-N 415.515 1.643 30 50 HDEA N#Cc1cccc(S(=O)(=O)N[C@@H]2CCC[C@@H](NC(=O)Cn3ccccc3=O)C2)c1 1857681043 VYQPMWVWEXTMMM-IAGOWNOFSA-N 414.487 1.126 30 50 HDEA Cc1c(C#N)c(O)nc(=O)n1CC(=O)NCc1ncc(C(F)(F)F)cc1Cl 263640091 XHTCRPYTLOHPRG-UHFFFAOYSA-N 401.732 1.513 30 50 HDEA Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21 644165902 AEXFXNFMSAAELR-RXVVDRJESA-N 420.469 1.728 30 50 HDEA in-vitro N#C[C@@H]1[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 15017057 XPGRJOAXSVRQOE-DRMAHVMPSA-N 414.259 1.749 30 50 HDEA Cn1ccnc1[C@](CC#N)(OC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(F)(F)F 239761653 CKCLFEYGALWQNE-QFSBIZTOSA-N 410.352 1.586 30 50 HDEA COc1ccc([C@@H](CC(=O)NCC#N)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585677 LHKQMDXSZOAVHX-CYBMUJFWSA-N 402.403 1.841 30 50 HDEA biogenic C#CCCC1(CCNC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)N=N1 2325901045 ROHAKNIAVXKHOO-UHFFFAOYSA-N 417.491 1.174 30 50 HDEA CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 100306930 LDKFSYCYKPSZQT-UHFFFAOYSA-N 414.575 1.688 30 50 HDEA C[C@H](Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)NC1(C#N)CCC1 468472133 IRLJDNVKAIZRMI-NSHDSACASA-N 404.521 1.925 30 50 HDEA COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@H](C)N2S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)O1 252537440 LEJHDYDBVWZACV-PUPMMZHASA-N 409.420 1.339 30 50 HDEA COc1cccc(CN2CCC(C)(C#N)CC2)c1OC[C@@H](O)CN1CCOCC1 95512502 GHCIZXHMLLQNFD-IBGZPJMESA-N 403.523 1.893 30 50 HDEA C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2cc(OC)c(OC)cc21 170624618 VDATULZYWWKVPH-UHFFFAOYSA-N 403.479 1.982 30 50 HDEA C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c2ccccc21 217611056 KYKKMVPIPARHBG-CKHWXHELSA-N 415.449 1.668 30 50 HDEA O=C(N=C1C=CC(=C(O)NC[C@H](O)c2ccccc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158164 UXQFOPGUPPXLIH-ROUUACIJSA-N 417.487 1.543 30 50 HDEA CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 35635724 AAMGSJIEPUHTOK-GIMXSRRZSA-N 418.486 1.099 30 50 HDEA in-vitro C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 207800318 KEIPNCCJPRMIAX-HNNXBMFYSA-N 418.457 1.785 30 50 HDEA in-vitro C=CCC(=O)NC[C@@](C)(CO)Cc1cn(-c2c(C(=O)O)c3ccccc3n2C)nn1 1875355222 DCQXYMADNCJYQN-NRFANRHFSA-N 411.462 1.691 30 50 HDEA CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 245284416 RSGJDGCYCMORSW-XMDBHEJHSA-N 420.510 1.721 30 50 HDEA N#Cc1cccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325886754 HTGGXZWHMKMFNU-SFHVURJKSA-N 402.410 1.249 30 50 HDEA CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)[C@H]1c1ccco1 2187476 NDWRTKZCESUJBG-MZLJFPOFSA-N 409.423 1.087 30 50 HDEA C#CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1 19744654 SGLGHNMUTVRCKH-NRFANRHFSA-N 401.551 1.694 30 50 HDEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN 1848443870 XEXJOPLDBYLHLY-NOERLYEASA-N 419.518 1.291 30 50 HDEA N#Cc1ccc(NC(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325901514 JMHNURQRCUAYNK-KRWDZBQOSA-N 403.398 1.963 30 50 HDEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCS(=O)(=O)CC2CCC2)[nH]1 2325730965 DMJVDLOMPXDXMR-UHFFFAOYSA-N 405.455 1.641 30 50 HDEA CO[C@@H]1CC[C@H](C(=O)NCCN2CCN(C)C2=O)C[C@H]1Nc1cc(C#N)ccn1 2356135240 VIMIZYRSUWDJFC-GVDBMIGSSA-N 400.483 1.032 30 50 HDEA Cc1cc(C#N)c(N2C[C@@H]3[C@H](CNC(=O)c4cn(C)cn4)[C@H]4CC[C@]3(C2)O4)nc1C 1857717704 UNTYBRCARHXVNF-ODULNIPZSA-N 406.490 1.717 30 50 HDEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 257345498 WXURHACBFYSXBI-GACUJBPLSA-N 410.457 1.844 30 50 HDEA CN(CC(=O)Nc1ccccc1[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(C#N)cc1 2325850447 ZCCYBZQASLXRAZ-SFHVURJKSA-N 412.471 1.769 30 50 HDEA C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OCC)c2)C(=O)NC1=S 1153766 OCNTYPNSSPWJCJ-GXDHUFHOSA-N 418.471 1.840 30 50 HDEA CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@@H](O)C[C@@]13C 257358658 VSALOKQOIAOTCW-AUMCVZGYSA-N 418.486 1.484 30 50 HDEA N#Cc1ccc(CN2C[C@@H]3[C@H](CNS(=O)(=O)CC4CC4)[C@H]4CC[C@]3(C2)O4)cc1 1857723296 ZCMHBMJWTFFMJK-DOIPELPJSA-N 401.532 1.867 30 50 HDEA CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O 16082671 RJWLAIMXRBDUMH-BRWVUGGUSA-N 401.573 1.505 30 50 HDEA in-vitro Cc1ccc(C(=O)NCCN=c2[nH]cnc3ccccc23)cc1S(=O)(=O)NCC#N 2325724270 WZYGIDKKMSGNCH-UHFFFAOYSA-N 424.486 1.004 30 50 HDEA O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 100005073 CFZXDJWFRVEWSR-BUHFOSPRSA-N 422.396 1.308 30 50 HDEA endogenous,world CCOc1ccc(/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cn1 328602756 CUEYRYFPFRPSPW-HNNXBMFYSA-N 413.478 1.716 30 50 HDEA N#Cc1ccc(=N[C@@H]2CN3CCCC[C@@]3(C(=O)NC[C@H](O)c3ccccc3)C2)[nH]c1 1875251409 HJHUCLPNMAHFHM-JTAQYXEDSA-N 405.502 1.634 30 50 HDEA N#C[C@@H]1[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 101949657 XPGRJOAXSVRQOE-PASDCYSWSA-N 414.259 1.749 30 50 HDEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 328604163 IQYQSMQIPJLKIH-OAHLLOKOSA-N 410.478 1.748 30 50 HDEA COC[C@@]1(CNC(=NCCC(=O)N(C)C)NC[C@@H]2CCCS2)CCCCO1 1875344266 AEPKADKIHJQITJ-LPHOPBHVSA-N 400.589 1.481 30 50 HDEA CC(C)(C)OC(=O)N[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 71788034 TXDSPBVBULXZBT-AWEZNQCLSA-N 420.418 1.620 30 50 HDEA in-vitro C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H]3CCCNC3=O)nc2c1=O 72463077 YBQAAXXUYOHNOX-HNNXBMFYSA-N 409.446 1.567 30 50 HDEA C=CCN(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 244691924 JLKRPUMTZXRVQU-BBWMSTEFSA-N 407.470 1.004 30 50 HDEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O 101021211 DEKOZJHYEARQFI-VQPIGDQZSA-N 404.806 1.953 30 50 HDEA N#CC1(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H]4C[C@H]5C[C@H]4[C@@H]3[C@@H]5O)cc2)CCCC1 408521374 RAUAWESVFPUCRJ-BHEBFOIGSA-N 415.515 1.643 30 50 HDEA CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(C=C3C=CC(=O)C(O)=C3)c(N)n12 2082943381 WPNXSSIQPFCMBG-UHFFFAOYSA-N 415.452 1.859 30 50 HDEA CC[C@H](c1ccc(F)cc1)n1cc(CNC(=O)CNC(=O)c2ccc(C#N)o2)nn1 2325851034 NITYNUMTTLTTBM-QGZVFWFLSA-N 410.409 1.927 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccc3ccccc3n2)N=N1 2325901048 RRALLOVJIKALEA-LPHOPBHVSA-N 405.458 1.892 30 50 HDEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])o1)C1=C(N2)c2ccccc2C1=O 18249365 DTMIRJYKIGHMDP-CYBMUJFWSA-N 406.354 1.750 30 50 HDEA Cc1cc(=O)c(C(=O)N[C@@H]2CCCN(O)C2=O)nn1-c1cccc(C(F)(F)F)c1 816759231 IURWDNFHTUCJMX-CYBMUJFWSA-N 410.352 1.670 30 50 HDEA CC(C)(C)OC(=O)N1CCC(O)(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 199670018 DYVKOEMHWHUYTB-UHFFFAOYSA-N 407.320 1.944 30 50 HDEA CCCCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 53305735 OGOJGJRPUDAGMM-UHFFFAOYSA-N 404.515 1.486 30 50 HDEA O=C1c2ccccc2C(=O)N1[C@H]1CCCC/C(=N\N=c2nc3[nH][nH]cc-3c(O)n2)C1 1875252322 QBHNHUQZNFASAJ-ZFILKEQLSA-N 405.418 1.829 30 50 HDEA C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N=N1 2325900294 SNRKHSCZGREDGI-INIZCTEOSA-N 404.492 1.839 30 50 HDEA C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)nn(-c2ccccc2)c1C 952961097 KDWXCMBGZRATSX-KRWDZBQOSA-N 409.533 1.853 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)N=N1 2325893510 AKGBLQMMQXJWBZ-KRWDZBQOSA-N 408.462 1.618 30 50 HDEA N#Cc1cc2n(n1)CCN(C(=O)[C@@H]1C[C@H]3CCCN3[C@]13C(=O)Nc1ccccc13)C2 2356141774 PBSUCWRQJYZYHG-QRFQSNJMSA-N 402.458 1.429 30 50 HDEA CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 252460645 HCECXNKBMVAQIW-JQLILPALSA-N 413.538 1.632 30 50 HDEA biogenic CCN(CCC#N)C(=O)Cn1cnc(CC(C)C)c(I)c1=O 253430219 QDNUJEZMCFNYDC-UHFFFAOYSA-N 416.263 1.809 30 50 HDEA CCC[C@@H](C#N)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cnn(-c2ccccc2)c(=O)c1 2325872770 MHUAPLYYAXAAPS-SNRMKQJTSA-N 405.458 1.598 30 50 HDEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(CC)CCN(C)C)C2 20540702 PLXKTWIBBSTQOD-KRWDZBQOSA-N 405.612 1.999 30 50 HDEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1 952973945 AAYWYRIGLOSRPD-KRWDZBQOSA-N 404.474 1.482 30 50 HDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 17082817 WMIJSAGZOZZEFK-FFIJEWMLSA-N 404.375 1.565 30 50 HDEA Cc1nsnc1C(=O)N[C@@H]1CCC[C@@H](NS(=O)(=O)c2ccccc2C#N)C1 1857681402 CSUPTEBFDZKERU-ZIAGYGMSSA-N 405.505 1.738 30 50 HDEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 2858261 IPLIMSQUCMZBBE-UHFFFAOYSA-N 409.379 1.926 30 50 HDEA Cn1c(=O)c2c(nc(N/N=C\c3cccc(O)c3)n2Cc2ccc(F)cc2)n(C)c1=O 56900458 OUOHZOLDXIOCFG-KSEXSDGBSA-N 422.420 1.773 30 50 HDEA Cc1nnc2n1CC[C@]2(C)C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350636 VMBUVTHOVAWERR-HNNXBMFYSA-N 424.280 1.387 30 50 HDEA C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 3877961 DEYLBPSZCHJYIX-GFCCVEGCSA-N 422.894 1.795 30 50 HDEA C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 3877960 DEYLBPSZCHJYIX-LBPRGKRZSA-N 422.894 1.795 30 50 HDEA CSCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O 7998874 RJWLAIMXRBDUMH-IKGGRYGDSA-N 401.573 1.505 30 50 HDEA aggregator,in-vitro C#C[C@]1(O)C[C@@H](C(=O)N[C@H](CC)CNC(=O)[C@@H]2C[C@]23CCOc2ccc(F)cc23)C1 2325872836 OTEQWTYFXTWIEU-PHUBBRROSA-N 414.477 1.651 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H](O)CO)nc2c1=O 72440519 IVPYAYKQBOMZAP-LBPRGKRZSA-N 402.838 1.085 30 50 HDEA COc1ccc(F)c(CN2CCC[C@]3(CCN(C(=O)C[n+]4cc(O)on4)C3)C2)c1 20201755 IVZHUZFFHLFIJM-FQEVSTJZSA-O 405.450 1.330 30 50 HDEA C#CCOc1ccc(CNC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 328602355 BIXJKKMBWMMIFS-IBGZPJMESA-N 408.502 1.720 30 50 HDEA CCOc1cc(/C=N/N=C2/NC(=O)CS2)cc(I)c1O 1191501 ZJTVVKFZOGYYDR-LHHJGKSTSA-N 405.217 1.948 30 50 HDEA C[C@H](C#N)S(=O)(=O)c1ccc(N=C(O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1 328596707 RJWKPSHBEMOUPK-RHSMWYFYSA-N 415.471 1.680 30 50 HDEA Cc1nc(C#N)c(N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2)o1 225580032 YDKLJTLBPXPGTF-UHFFFAOYSA-N 409.494 1.857 30 50 HDEA CCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C 5360496 CLZJZRLCHNWLSN-QGMBQPNBSA-N 421.255 1.368 30 50 HDEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccccc12 2051521 JHRUAMYIJYEZOL-NRFANRHFSA-N 414.414 1.270 30 50 HDEA biogenic N#Cc1cc(F)cc(C(=O)N2CCc3nc(C(=O)NC[C@H]4CCCO4)cn3CC2)c1 1875241524 DVNOHWOCXCEQQQ-QGZVFWFLSA-N 411.437 1.501 30 50 HDEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCC(C)(C)N1CCOCC1)C2 23354074 OZDHHDPKWQDSQE-GOSISDBHSA-N 415.582 1.863 30 50 HDEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccc3ccccc3n2)N=N1 2325901047 RRALLOVJIKALEA-APWZRJJASA-N 405.458 1.892 30 50 HDEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccccc12 4405445 YQLBSIKYCRLZHT-QFIPXVFZSA-N 412.442 1.910 30 50 HDEA biogenic Cc1cc(C)nc(N/C(O)=N/S(=O)(=O)c2ccccc2C(=O)OC2COC2)n1 13831537 IOXAXYHXMLCCJJ-UHFFFAOYSA-N 406.420 1.364 30 50 HDEA biogenic,in-vitro COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 1857735674 GLBOPNIYKWSDBR-OAHLLOKOSA-N 414.462 1.515 30 50 HDEA N#C[C@H]1CC[C@H](CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1 1875353377 QPCVMBRRLIGVCM-ULQDDVLXSA-N 409.494 1.955 30 50 HDEA N#Cc1cnc(N2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(Cl)c1 328603154 FFAMZUPUBYRMMK-HOCLYGCPSA-N 400.870 1.576 30 50 HDEA CN1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)CC1 23145117 AKNPZXNLNFJRGO-IBGZPJMESA-N 405.608 1.833 30 50 HDEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 87705941 RONQBXCJCBDLKN-GZTJUZNOSA-N 423.425 1.885 30 50 HDEA CCOC(=O)CO/N=C(/C(=O)NCC1(c2ccccc2)CCOCC1)c1cc[nH]n1 170610228 YEEZNBKIMONVJB-NCELDCMTSA-N 414.462 1.558 30 50 HDEA O=C(N=C1C=CC(=C(O)NC[C@H](O)c2ccccc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158162 UXQFOPGUPPXLIH-MSOLQXFVSA-N 417.487 1.543 30 50 HDEA CO/N=C(\C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C(C)(C)C1(F)F)c1csc(=N)[nH]1 2325872855 PMHGRYOVCVOKHK-CYQIKQSLSA-N 413.450 1.009 30 50 HDEA C/N=C(/NCCN1CCOCC1)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 849070616 XDDWWGIKQOWPEB-IRXDYDNUSA-N 407.534 1.437 30 50 HDEA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)C[n+]1cc(O)on1 19774263 YXJGLUHQARVIIR-GOSISDBHSA-O 403.503 1.480 30 50 HDEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H](C)C(=O)NC)nc2c1=O 72480336 JXXBVOCZILMSOJ-LBPRGKRZSA-N 413.865 1.867 30 50 HDEA Cc1cn2nc(C(=O)N3CCC(NC(=O)c4cccc(C#N)c4)CC3)cc2c(=O)[nH]1 169776993 UGDQZDMPCZZURM-UHFFFAOYSA-N 404.430 1.237 30 50 HDEA C#CC[C@]1(O)C[C@@H](C(=O)N2CC=C[C@@H]2CNC(=O)c2cc(-c3ccccn3)[nH]n2)C1 2325872457 YNWUVUILSXSGKO-MCFFVMPBSA-N 405.458 1.133 30 50 HDEA N=C(N)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1cccc([N+](=O)[O-])c1 5317303 NLTKAFAJFQNXFH-KSJDGYIASA-N 415.797 1.818 30 50 HDEA C=C[C@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1 248102936 OHCQJHSOBUTRHG-WDCBCXKUSA-N 410.507 1.520 30 50 HDEA biogenic,in-vitro CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225694853 NQJOQJYSESCCGS-UHFFFAOYSA-N 407.408 1.991 30 50 HDEA C=CCOC(=O)[C@H]1C[C@@H](C(=O)OCC=C)[C@@H](C(=O)OCC=C)[C@H]1C(=O)OCC=C 4578877 QVZPWALKADPJDG-WNKDZCFJSA-N 406.431 1.772 30 50 HDEA CCC(=O)N[C@@H](c1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2)C(C)C 12211970 XGPBNVWKKIOQHE-GOSISDBHSA-N 417.510 1.538 30 50 HDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccc(Br)cc1 19867900 VTNGRJNUPYBFJG-MRXNPFEDSA-N 408.296 1.639 30 50 HDEA N#Cc1cnc(N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(Cl)c1 328603155 FFAMZUPUBYRMMK-ZBFHGGJFSA-N 400.870 1.576 30 50 HDEA N#C[C@]1(C(=O)N2[C@H]3CC[C@H]2CC(n2cc(-c4cncc(N)c4)nn2)C3)CCCOC1 1875357946 CHWWXPFFXYUKEO-XGHQBKJUSA-N 407.478 1.937 30 50 HDEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)CO)C(=O)[C@@]12C 263584868 BRVZONRXRINYIX-GXAKBHBNSA-N 401.415 1.539 30 50 HDEA biogenic CN1CCCN(CC(=O)NC[C@@H]2CCC[C@H](NC(=O)c3ccc(C#N)cc3)C2)CC1 1857688406 HUUCILDFOFXANO-CTNGQTDRSA-N 411.550 1.601 30 50 HDEA CC(C)CN1CCN(C(=O)C[C@@H](C)N=C2NS(=O)(=O)c3ccccc32)[C@@H](C)C1=O 1875263734 PMYNSHSGXNTNLF-CABCVRRESA-N 420.535 1.219 30 50 HDEA COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@@H](O)CN1CCN(C)CC1 95506124 FVDWSLNNAIWEEZ-FQEVSTJZSA-N 402.539 1.418 30 50 HDEA COc1cc(C(=O)Nc2ccccc2-n2cnc(C#N)n2)sc1S(N)(=O)=O 426816717 LYOORGNWYJXPQE-UHFFFAOYSA-N 404.433 1.109 30 50 HDEA CNC(=O)C[C@@H]1S/C(=N/c2ccc(OC)c(F)c2)N(CCc2ncnn2C)C1=O 1875265290 POQRWUJHQIVXMW-KMEDIVRHSA-N 420.470 1.273 30 50 HDEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@H]2[C@@H]1Oc1nc(=S)ccn12 257356432 HZZBBBBKSSXOCS-MYPMTAMASA-N 424.456 1.473 30 50 HDEA COc1cccc(CN2CCC(C)(C#N)CC2)c1OC[C@H](O)CN1CCOCC1 95512501 GHCIZXHMLLQNFD-LJQANCHMSA-N 403.523 1.893 30 50 HDEA N#Cc1cccc([C@@H]2CN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CCO2)c1 762302891 KOLJPFAHRHMCLR-IBGZPJMESA-N 417.473 1.812 30 50 HDEA Cc1cnn(CC(=O)NCC2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 952966058 BTLLFSKWBXAOKB-UHFFFAOYSA-N 401.492 1.280 30 50 HDEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc(N(C)C)no3)CC2)c1 170603623 UVDIYQYMKOLXNO-UHFFFAOYSA-N 419.507 1.620 30 50 HDEA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 257356355 HOYYRILTTRZHTJ-KSFWRXLCSA-N 400.471 1.904 30 50 HDEA CN1CCN(c2cnn([C@H]3CCCN(C/C(O)=N/Cc4ccco4)C3)c(=O)c2)CC1 328603948 HSJPYZSTSOVCMW-KRWDZBQOSA-N 414.510 1.382 30 50 HDEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)O1 12438231 ZMGKPQKEGIKABW-ZDUSSCGKSA-N 412.533 1.917 30 50 HDEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCN1CCOCC1)C2 23354182 YYTMKAHJQNHMTA-LJQANCHMSA-N 415.582 1.864 30 50 HDEA COc1ccsc1/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 328607769 XAPDPBPDWYPQIA-CYBMUJFWSA-N 404.492 1.993 30 50 HDEA Cn1cc([C@H]2[C@H](C/N=C(/O)c3cnc4c(c3)nnn4C)CC(=O)N2C(C)(C)C)cn1 328607991 XXXCNLGUFRUEFM-YVEFUNNKSA-N 410.482 1.790 30 50 HDEA CCOC(=O)COc1c(Br)cc(/C=N/n2nnnc2N)cc1OCC 694172 BWOHSMLDSLGXLG-REZTVBANSA-N 413.232 1.241 30 50 HDEA CN1C(=O)C(C)(C)c2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@H]3C[C@@H](C#N)C3)ccc21 2325872998 UWISVMNVEHJAII-ORQFMDKSSA-N 406.486 1.916 30 50 HDEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC[C@@H](O)CO)nc2c1=O 72408338 RDBSVUQBRXZBFJ-CQSZACIVSA-N 402.838 1.085 30 50 HDEA N#Cc1ccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cn1 299786587 VZUJEXRZRUJBKR-HXUWFJFHSA-N 411.506 1.032 30 50 HDEA COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)NC(=N)N)cc2)c(OC)c1 5048059 AWVVMCKKDMNTCP-MDZDMXLPSA-N 404.448 1.684 30 50 HDEA COc1ccc([C@H]2C[C@@]34NC(=O)[C@@](C#N)([C@@H]3C(C)C)[C@@]2(C#N)C(=N)N4NC(N)=O)cc1 169685612 FEJCMQJEMRLSPZ-UGSUJBKMSA-N 421.461 1.177 30 50 HDEA C#CCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C 585672429 DQBRWZSCEDQMRF-UHFFFAOYSA-N 419.515 1.244 30 50 HDEA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccccc3C#N)c(=O)n(C)c2n1 20345193 KMKLLEPNLXNZHL-UHFFFAOYSA-N 417.469 1.950 30 50 HDEA C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)NC1=S 247989339 JUNDWIBVRGDXRW-HNAYVOBHSA-N 400.460 1.926 30 50 HDEA CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 71788027 HZDCTRJVURFFQX-NSHDSACASA-N 400.428 1.609 30 50 HDEA in-vitro CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@@H](CC)[C@H]2O 253487230 HCECXNKBMVAQIW-UGFGZGOYSA-N 413.538 1.632 30 50 HDEA Cc1onc(CC(=O)N=[S@@]2(=O)CCCN(C(=O)CC3CCOCC3)CC2)c1C#N 2332239012 UAHDSACCYFOZFJ-GDLZYMKVSA-N 422.507 1.441 30 50 HDEA CC1(C(=O)N[C@@]23CC[C@@H](C[C@@H]2n2cc(-c4cncc(C(N)=O)c4)nn2)C3)CC(C#N)C1 1875353288 NXOMJRIFLFVBCG-XHSVCANWSA-N 419.489 1.979 30 50 HDEA CC(C)(C)NS(=O)(=O)C1(CNc2cccc(S(N)(=O)=O)c2C#N)CCC1 2325861203 ISGXLQXHVNWVNV-UHFFFAOYSA-N 400.526 1.258 30 50 HDEA COCc1cnc(OC)c(-c2nc(CS(C)(=O)=O)nn2-c2cccc(C#N)c2)c1 2325872934 SFHXBXBXAIAIMP-UHFFFAOYSA-N 413.459 1.901 30 50 HDEA C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)N=N1 2325894931 YUIFRATUKPENFF-UHFFFAOYSA-N 403.464 1.101 30 50 HDEA CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O 3874336 RJWLAIMXRBDUMH-ULQDDVLXSA-N 401.573 1.505 30 50 HDEA in-vitro COc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC 4723535 KSCBXXRGSRAWSZ-UHFFFAOYSA-N 411.414 1.944 30 50 HDEA C#CCNC(=O)[C@H]1C[C@H]1C(=O)N[C@H]1CCN(C(=O)Cc2ccc(Cl)nc2)[C@@H]1CC 2325872643 HTLRGHOFPXJKAY-VVLHAWIVSA-N 416.909 1.159 30 50 HDEA CS(=O)(=O)OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 2274715 QIMASXGTWQEFGS-RISCZKNCSA-N 408.263 1.830 30 50 HDEA in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@H](C)C[C@@H](C)C4)(CC2)CC3)C1 239297082 DSJCKQWXSCOIOJ-AOJLTGJHSA-N 420.642 1.656 30 50 HDEA C=C(CN1CCN(C(=O)c2ccccc2I)CC1)C(=O)O 2325851988 PBISVXRHPGNLNE-UHFFFAOYSA-N 400.216 1.690 30 50 HDEA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1 8664632 LZQDELQMCCCVCT-UYRXBGFRSA-N 404.429 1.149 30 50 HDEA Cc1cc(N2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)n2ncnc2n1 1506396965 PAXIOWGCOFECFU-UHFFFAOYSA-N 404.474 1.518 30 50 HDEA C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N=N1 2325900295 SNRKHSCZGREDGI-MRXNPFEDSA-N 404.492 1.839 30 50 HDEA COc1ccc(CN2CCC(C#N)CC2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 95531313 ZTWQTFABVWPABM-FQEVSTJZSA-N 402.539 1.418 30 50 HDEA C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)N=N1 2325886150 YSRMPVNZLBNZEH-QGZVFWFLSA-N 411.510 1.754 30 50 HDEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OC 6603395 VGLFMKCOXVRLHC-JIURPICXSA-N 416.253 1.863 30 50 HDEA C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@]2(O)[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)cc1 427998254 VBFRDXZHJFOINH-CMHOHELDSA-N 414.527 1.390 30 50 HDEA CCN(C(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 248253594 NGSUXYYJDHUJDT-DZKIICNBSA-N 408.476 1.293 30 50 HDEA N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCC(C(N)=O)CC1 1857800521 BWFLBDDHRNFFCI-UHFFFAOYSA-N 407.430 1.477 30 50 HDEA C=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O 15989979 XIEPXEPWLXEZSK-UHFFFAOYSA-N 401.488 1.677 30 50 HDEA Cc1onc(CC(=O)N=[S@]2(=O)CCCN(C(=O)CC3CCOCC3)CC2)c1C#N 2332239013 UAHDSACCYFOZFJ-LJAQVGFWSA-N 422.507 1.441 30 50 HDEA CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@@H](O)C[C@]13C 257358659 VSALOKQOIAOTCW-IHKBPURYSA-N 418.486 1.484 30 50 HDEA C=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95871201 RUZLEKUIXNODKZ-ZSXDVEMLSA-N 416.423 1.052 30 50 HDEA C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)nn(-c2ccccc2)c1C 952961098 KDWXCMBGZRATSX-QGZVFWFLSA-N 409.533 1.853 30 50 HDEA C#CC[C@]1(C(=O)N2CCN(CC(=O)NC3CC3)CC2)CCCN1C(=O)OC(C)(C)C 253432396 KCAXYQYREFPMPQ-JOCHJYFZSA-N 418.538 1.202 30 50 HDEA N#Cc1nccnc1N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875240385 BXRGBZSZHMJHDM-GOSISDBHSA-N 406.490 1.745 30 50 HDEA