smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)NNC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 3262843 WILWLGGBPWGOKC-UHFFFAOYSA-N 416.481 -0.109 50 40 HBGB Cn1c(=O)c2c(nc(NNC(=O)CCC(=O)O)n2CCc2ccccc2)n(C)c1=O 69382863 HDKHQURCRGWYCC-UHFFFAOYSA-N 414.422 -0.016 50 40 HBGB COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccs1)C=2C(=O)N(C)C 33431916 QBFBFXWCRMJTGZ-YLBKJLTLSA-N 416.484 -0.388 50 40 HBGB COc1cc(OC)cc(C(=O)NNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1 12747491 FXRJSJHEVPBSBX-UHFFFAOYSA-N 413.390 -0.276 50 40 HBGB C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 8113105 HEVNDYUVZUBYGK-CIAFOILYSA-N 404.423 -0.315 50 40 HBGB CS(=O)(=O)N[C@H](CBr)[C@H](CBr)NS(C)(=O)=O 1603910 PYQHHVWZSYPJQY-OLQVQODUSA-N 402.130 -0.388 50 40 HBGB CN1CCN(Cc2c(C(=O)N/N=C/c3ccccn3)nnn2-c2nonc2N)CC1 19371158 YUJKTKUWRDMISN-KEBDBYFISA-N 411.430 -0.861 50 40 HBGB N[C@H](CSS[C@@H](C(=O)O)[C@H](SSC[C@H](N)C(=O)O)C(=O)O)C(=O)O 8665425 BDEWSTJYHYFZAW-FBXFSONDSA-N 420.512 -0.521 50 40 HBGB NNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 4904737 XMYWSKJGWVSJAD-IAGOWNOFSA-N 416.434 -0.303 50 40 HBGB O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1 1745294 XYWQMWPEMIAQEX-UHFFFAOYSA-N 416.306 -0.275 50 40 HBGB CN(C(=S)SS(=O)(=O)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 12175756 ZMCDPPMPXSJNGX-BDAKNGLRSA-N 407.582 -0.360 50 40 HBGB NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 4904734 XMYWSKJGWVSJAD-DLBZAZTESA-N 416.434 -0.303 50 40 HBGB C[C@H](C(=O)NNC(=S)NCCN1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 25720709 NCKISSDCOBJJHI-RDBSUJKOSA-N 409.512 -0.846 50 40 HBGB O=C(CN1CCOCC1)N/N=C/c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 2310949 GTUJDFAVGWYIIS-DJKKODMXSA-N 407.814 -0.333 50 40 HBGB CS(=O)(=O)N[C@H](CBr)[C@@H](CBr)NS(C)(=O)=O 1603911 PYQHHVWZSYPJQY-PHDIDXHHSA-N 402.130 -0.388 50 40 HBGB COc1cc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Cl)c1O 254378131 CSMIXVSZIRMIPC-UHFFFAOYSA-N 420.813 -0.048 50 40 HBGB CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9223759 PFNVWUGMPUBOSL-IUODEOHRSA-N 413.500 -0.154 50 40 HBGB NNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4904736 XMYWSKJGWVSJAD-SJORKVTESA-N 416.434 -0.303 50 40 HBGB NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 9553366 XZSREOXCOGEGBB-MOHJPFBDSA-N 423.385 -0.503 50 40 HBGB Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)n(C)c1=O 9520464 QZYCJXCFQCFPRQ-UHFFFAOYSA-N 422.405 -0.715 50 40 HBGB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/NC(=O)c1ccncc1 4730382 QHGHMVUVCRHIGA-UBKPWBPPSA-N 406.200 -0.003 50 40 HBGB COCCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 8103437 ZLGWUGVFSGTLIV-FYJGNVAPSA-N 406.439 -0.473 50 40 HBGB O[C@H](CI)[C@@H](O)[C@@H](O)[C@@H](O)CI 4430163 VSJYBSKARROHOH-FBXFSONDSA-N 401.966 -0.700 50 40 HBGB C[C@H](C(=O)NNC(=S)NCCN1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102320803 NCKISSDCOBJJHI-MCIONIFRSA-N 409.512 -0.846 50 40 HBGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 8103405 DLKJAXBETZRXOB-FYJGNVAPSA-N 406.439 -0.473 50 40 HBGB CS(=O)(=O)c1ccc(OCCCC(=O)NNS(=O)(=O)c2cn[nH]c2)cc1 72311775 WRORPTUNMNCFRQ-UHFFFAOYSA-N 402.454 -0.018 50 40 HBGB O=C(COCC(=O)NNC(=O)c1ccccc1O)NNC(=O)c1ccccc1O 3187691 KNCVSQJSOCNCPU-UHFFFAOYSA-N 402.363 -0.663 50 40 HBGB O[C@H](CI)[C@@H](O)[C@@H](O)[C@H](O)CI 4430164 VSJYBSKARROHOH-KAZBKCHUSA-N 401.966 -0.700 50 40 HBGB COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)[C@H]1COc2ccccc2O1 9128230 FKEWQIMNVCPEER-OAHLLOKOSA-N 407.404 -0.056 50 40 HBGB Cc1cc([N+](=O)[O-])nn1C[C@@H](C)C(=O)NNC(=S)NCCCN1CCOCC1 17089591 XBHHMYQDHWTNOZ-GFCCVEGCSA-N 413.504 -0.047 50 40 HBGB CS(=O)(=O)c1ccc([C@@H](O)[C@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1 59868024 AMGKHLVPQHMHGQ-CMPLNLGQSA-N 413.279 -0.086 50 40 HBGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2CCCCS2(=O)=O)c1 96013669 LIVPFGSNEMXSJL-ZDUSSCGKSA-N 403.482 -0.335 50 40 HBGB CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)C(=O)NC2CC2)ccc1OC 9889426 MAVWHWUUDGAPTD-UHFFFAOYSA-N 412.468 -0.235 50 40 HBGB O=C1C(OC[N+]2(CCCl)CCN(CCCl)CC2)=C(O)O[C@@H]1[C@@H](O)CO 5850161 STQAMTVQFQWBFT-WCQYABFASA-O 400.279 -0.381 50 40 HBGB COC(=O)c1ccc(C)c(S(=O)(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)c1 12999609 RFUBRJYCMKPVRM-LLVKDONJSA-N 404.466 -0.084 50 40 HBGB Cc1ccccc1OCC(=O)NCC(=O)N/N=C1\C(=O)N(CC(N)=O)c2ccccc21 1747849 CIODNNWRFXFIAW-QQTULTPQSA-N 423.429 -0.158 50 40 HBGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408773547 ROEUATFAECVHTK-ODLFYWEKSA-N 408.436 -0.029 50 40 HBGB COc1ccc(C(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc1 18127103 AOONUTLGHAFXGO-MOHJPFBDSA-N 409.402 -0.223 50 40 HBGB O=C(N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccncc1 4198918 JLTKHQOIUGCLNI-FQVIQFMJSA-N 403.391 -0.976 50 40 HBGB biogenic O=C(Cc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 4198917 AMXHZYWDUXDUDV-POLCNPSMSA-N 416.430 -0.442 50 40 HBGB biogenic COc1ccc(CC(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc1 1746040 WGXBYVUUBYVKQN-QQTULTPQSA-N 423.429 -0.294 50 40 HBGB Cn1nc(SCC(=O)NNS(=O)(=O)c2ccccc2Cl)c(=O)n(C)c1=O 14869875 OUMDZOFBKSSCAE-UHFFFAOYSA-N 419.872 -0.766 50 40 HBGB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NNC(=O)C(=O)NC1CC1 9889196 DXAIIBHOJXTWGW-CYBMUJFWSA-N 414.509 -0.487 50 40 HBGB COCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 58873047 DCBUUJPHYLBUCF-QWUOEIFBSA-N 420.466 -0.037 50 40 HBGB Cc1ccc(S(=O)(=O)NNC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1 26580435 YIWZXOUMTNFSIQ-UHFFFAOYSA-N 409.472 -0.299 50 40 HBGB O=C(CN1CCOCC1)N/N=C/c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1 20248832 DGHUNAYLEBYVSZ-JFMUQQRKSA-N 416.482 -0.749 50 40 HBGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)c1 9994351 NFHNMOOMNYKNMW-UHFFFAOYSA-N 415.435 -0.013 50 40 HBGB Cc1ccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)o1 25781588 YQKMDEYJOCWJSN-QGMBQPNBSA-N 401.387 -0.270 50 40 HBGB COc1c(O)c(Br)cc(/C=N/NC(=O)Cn2[nH]nnc2=N)c1[N+](=O)[O-] 408728997 BNEXALGCBOHYPX-LZWSPWQCSA-N 415.164 -0.379 50 40 HBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN2CSCC2=O)cc1 14844720 HGLSLTKUHHCNAK-UHFFFAOYSA-N 400.482 -0.704 50 40 HBGB COc1cc(/C=N\NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1 36046352 UMOXWIGYPKPRKB-ZBKNUEDVSA-N 400.395 -0.399 50 40 HBGB COc1ccc(S(=O)(=O)NCCC(=O)NN(C)C)cc1N(C)S(C)(=O)=O 95117017 GXRYKVRHGNQVMY-UHFFFAOYSA-N 408.502 -0.648 50 40 HBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 58873506 VNPLBUPNABCQIR-RSFOSLOZSA-N 406.439 -0.427 50 40 HBGB COCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 58873050 DCBUUJPHYLBUCF-NSTHGIQOSA-N 420.466 -0.037 50 40 HBGB O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1 408731704 PHPXIHLYNWHHGM-OMCISZLKSA-N 401.368 0.510 50 40 HBGB CNC(=S)NNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=S)NC 5441014 AQSOSLVAKWOGSG-UHFFFAOYSA-N 413.485 -0.996 50 40 HBGB Cc1ccc(-n2c(O)c(/C=N/NC(=O)CN3CCOCC3)c(=O)[nH]c2=O)cc1C 6215917 VZOXBFQTAHJCNP-KEBDBYFISA-N 401.423 -0.369 50 40 HBGB CN(C)S(=O)(=O)N1CCN(C(=O)NNC(=O)c2cn(C)c3ccccc23)CC1 26147829 XMCGYPWXTHZVMV-UHFFFAOYSA-N 408.484 -0.043 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc(F)c1 3769904 QODPJEDAZUKXTP-YRBHFNIASA-N 414.418 -0.653 50 40 HBGB Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1O 25781904 XQSHTPVPRHVQLF-DJKKODMXSA-N 413.398 -0.466 50 40 HBGB COc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Cl)c1O 35188775 CSMIXVSZIRMIPC-IOXNKQMXSA-N 420.813 -0.048 50 40 HBGB O=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 409262765 HAUPBVBWCHGLRJ-BFTVFPACSA-N 418.450 -0.331 50 40 HBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)c(OC)c1 8104795 PUYKHQBGFAVLSZ-CIAFOILYSA-N 406.439 -0.091 50 40 HBGB COc1ccc(CCn2c(SCC(=O)NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 9914364 XUPNNWRTDCAMQJ-UHFFFAOYSA-N 418.479 -0.233 50 40 HBGB O=C1O[C@@H]([C@@H](O)CO)C(O)=C1OC[N+]1(CCCl)CCN(CCCl)CC1 104193423 STQAMTVQFQWBFT-AAEUAGOBSA-O 400.279 -0.381 50 40 HBGB C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 24929370 CMGPSHYNZCZSEL-JTQLQIEISA-N 415.381 0.000 50 40 HBGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 58873537 FDGVEBNSZBFCOR-UXHMZNKVSA-N 420.466 -0.037 50 40 HBGB COc1ccc(C(=O)NNC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 100258667 CWMFJADYEZMSOL-UHFFFAOYSA-N 418.435 -0.478 50 40 HBGB CN(C(=S)SS(=O)(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 12175758 ZMCDPPMPXSJNGX-IUCAKERBSA-N 407.582 -0.360 50 40 HBGB Cc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)NNC(=S)NCCCN1CCOCC1 17089590 XBHHMYQDHWTNOZ-LBPRGKRZSA-N 413.504 -0.047 50 40 HBGB O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1cccs1 9635128 KMGGXWXRARWIJM-UHFFFAOYSA-N 402.388 -0.244 50 40 HBGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(O)c2)c1CN1CCOCC1 20102419 WPULDKYASRDLDV-DJKKODMXSA-N 413.398 -0.466 50 40 HBGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CN1CCOCC1 20083082 OEBFNDADOURVTQ-DJKKODMXSA-N 413.398 -0.466 50 40 HBGB COC(=O)c1ccc(C)c(S(=O)(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)c1 12999606 RFUBRJYCMKPVRM-NSHDSACASA-N 404.466 -0.084 50 40 HBGB CC(=O)N(C(C)=O)N(C(C)=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 1072756 LKGMLDRNJCAAEB-UHFFFAOYSA-N 407.431 -0.792 50 40 HBGB Cn1nc(C(=O)NNC(=O)CNC(=O)COc2ccccc2)c2ccccc2c1=O 9336321 RTMVSDIITGQJOC-UHFFFAOYSA-N 409.402 -0.110 50 40 HBGB COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)ccc1O 2613080 CSFJKGBTHLATRM-CNHKJKLMSA-N 401.387 -0.228 50 40 HBGB COC(=O)CNC(=O)NNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 95468881 VNPOEDGIWFODJH-UHFFFAOYSA-N 404.358 -0.337 50 40 HBGB Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)o1 19818161 YMSLGLRNRXDWEB-QGMBQPNBSA-N 401.387 -0.270 50 40 HBGB O=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 409249885 JDDHZDLIXWWZAX-QQZPLFJDSA-N 418.450 -0.331 50 40 HBGB O=C(NC[C@H]1CCCO1)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 409262767 HAUPBVBWCHGLRJ-LTNVFZTJSA-N 418.450 -0.331 50 40 HBGB CCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 2650343 BQMBJGOTSVLFIA-UHFFFAOYSA-N 413.525 -0.332 50 40 HBGB Cn1c(=O)c2ncn(CC(=O)NN=Cc3cc([N+](=O)[O-])ccc3O)c2n(C)c1=O 254491614 BRWHJSALHSBYLW-UHFFFAOYSA-N 401.339 -0.802 50 40 HBGB COc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)cc(Br)c1OCC#N 408718846 APASGCWNLZJMGI-UBKPWBPPSA-N 409.204 -0.091 50 40 HBGB COc1ccc(Cl)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 25500402 KDPQFYRJJGFWCN-UHFFFAOYSA-N 420.813 -0.443 50 40 HBGB Cc1cc(C)c(S(=O)(=O)NCCC(=O)NN(C)C)cc1N(C)S(C)(=O)=O 95117023 OBDCVKZAXKJSKY-UHFFFAOYSA-N 406.530 -0.040 50 40 HBGB O=C(NC[C@H]1CCCO1)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 409249884 JDDHZDLIXWWZAX-ORWNMUSCSA-N 418.450 -0.331 50 40 HBGB CC1=C(C#N)C(=O)NC(=O)/C1=C\N1CCN(/C=C2\C(=O)NC(=O)C(C#N)=C2C)CC1 100929839 GYJHNGYKDJZELB-VULZFCBJSA-N 406.402 -0.635 50 40 HBGB CCOC(=O)C(=N\O)/C(C)=N/NC(=O)CC(=O)N/N=C(C)/C(=N\O)C(=O)OCC 103546942 QYHOUTJVYYDPFF-VWYZYSCKSA-N 414.375 -0.853 50 40 HBGB C=CCN1C(=O)/C(=N/NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)c2ccccc21 100267396 XXFHQPANTHEZRD-OEAKJJBVSA-N 407.390 -0.524 50 40 HBGB COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 9128229 FKEWQIMNVCPEER-HNNXBMFYSA-N 407.404 -0.056 50 40 HBGB COC(=O)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc1 2284601 HSUPVXQEPRVDHQ-UFWORHAWSA-N 413.398 -0.155 50 40 HBGB COc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)c(Br)cc1OC(C)=O 408976448 FSSSFUKJBOBUPX-FZSIALSZSA-N 412.204 -0.068 50 40 HBGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 58873535 FDGVEBNSZBFCOR-FZJZADEZSA-N 420.466 -0.037 50 40 HBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 409161083 WCDXJNOSRXOWQJ-CIAFOILYSA-N 422.438 -0.855 50 40 HBGB COCc1c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnn1-c1nonc1N 38172403 BQPAFMPZXUGXTC-FZSIALSZSA-N 403.315 -0.243 50 40 HBGB CS(=O)(=O)N[C@@H](CBr)[C@H](CBr)NS(C)(=O)=O 1603912 PYQHHVWZSYPJQY-WDSKDSINSA-N 402.130 -0.388 50 40 HBGB CC(=O)Oc1ccc(/C(C)=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9301957 CLEVKTOOTKBNAU-SRZZPIQSSA-N 412.406 -0.101 50 40 HBGB COC(=O)c1c(C)oc(C)c1S(=O)(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1 32833844 WGBMZKIKKCNHGL-SNVBAGLBSA-N 408.454 -0.183 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(F)cc1 3769872 RCFRPJXGXCDSOF-VDBIKXPHSA-N 414.418 -0.653 50 40 HBGB O[C@H](CI)[C@@H](O)[C@H](O)[C@H](O)CI 4430166 VSJYBSKARROHOH-KVTDHHQDSA-N 401.966 -0.700 50 40 HBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)cc1 29561575 FJSUXPFWBUTLKC-CYBMUJFWSA-N 408.480 -0.226 50 40 HBGB Cn1c(N)c(C(=O)COC(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)c(=O)n(C)c1=O 33479725 FSGIMFPXAFLTPS-WZUFQYTHSA-N 412.358 -0.272 50 40 HBGB COc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCC(=O)N1CCOCC1 409015400 RXJMTCJKXIHTFE-FYJGNVAPSA-N 420.466 -0.285 50 40 HBGB CN(C)CC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 65584868 GEWNQQKNECXSHV-UHFFFAOYSA-N 407.290 -0.221 50 40 HBGB N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2cccs2)cc1 17260890 MZNYGHMQYDFWQG-UHFFFAOYSA-N 421.460 -0.525 50 40 HBGB C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1cccnc1 15162618 DUWPXPXSHUDGGJ-RGVLZGJSSA-N 412.414 -0.386 50 40 HBGB C[C@@H](C(=O)NNC(=S)NCCN1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102320801 NCKISSDCOBJJHI-MELADBBJSA-N 409.512 -0.846 50 40 HBGB COc1ccccc1C(=O)NCC(=O)N/N=C1\C(=O)N(CC(N)=O)c2ccccc21 5704212 SFCQGSMCHLVTAK-MOHJPFBDSA-N 409.402 -0.223 50 40 HBGB Cc1nnc(NNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[nH]c1=O 11548414 AKGVJNWLNDDPLC-UHFFFAOYSA-N 417.451 -0.111 50 40 HBGB O=C(CCn1ccc([N+](=O)[O-])n1)NN[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 2794049 LMTMLABLTIXYPG-LBPRGKRZSA-N 416.350 -0.168 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccs1 3769982 ZFWGRHSEKUIMIB-XTOZHPGHSA-N 402.457 -0.730 50 40 HBGB C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12946861 JIXRFYJODLYNCZ-JTQLQIEISA-N 415.381 0.000 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc(F)c1 3769906 QODPJEDAZUKXTP-VDBIKXPHSA-N 414.418 -0.653 50 40 HBGB O=C(NNC(=O)c1ccccc1[N+](=O)[O-])C(=O)NNC(=O)c1ccccc1[N+](=O)[O-] 2279897 UCGVQXRSPCRTAR-UHFFFAOYSA-N 416.306 -0.275 50 40 HBGB Cc1ccc(N2C(=O)[C@@H](/C=N\NC(=O)CN3CCOCC3)C(=O)NC2=S)cc1 408756294 YPJOMMZOODWUMP-VAODSVERSA-N 403.464 -0.207 50 40 HBGB CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)cc1 9885537 GUMRJLFSJBWDFN-UHFFFAOYSA-N 415.435 -0.013 50 40 HBGB CC[C@H](C)[C@@H](NC(N)=O)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9223760 PFNVWUGMPUBOSL-SWLSCSKDSA-N 413.500 -0.154 50 40 HBGB CCN(CC)S(=O)(=O)N1CCN(CC(=O)NNC(=O)c2ccc(F)cc2)CC1 36416357 RWPPDQBJRPILSJ-UHFFFAOYSA-N 415.491 -0.209 50 40 HBGB COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCC(N)=O 2541994 DANZNORCXHACDM-KPSZGOFPSA-N 415.370 -0.822 50 40 HBGB Cc1cccc(OCC(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)c1 2277778 KRFYQZKUWYUZRT-QQTULTPQSA-N 423.429 -0.158 50 40 HBGB O=C(CNC(=O)c1ccc2c(c1)OCO2)NNC(=O)Cn1nnc(-c2ccccc2)n1 9884014 DIZLTHHHXILFKR-UHFFFAOYSA-N 423.389 -0.354 50 40 HBGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408802967 JRLOQJLZXOADRS-UUYOSTAYSA-N 415.406 -0.253 50 40 HBGB Cn1c(=O)c2nc(SSc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O 8616126 ZIWBLWQPDAZIGG-UHFFFAOYSA-N 422.452 -0.967 50 40 HBGB O=C1CN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccnc3)c2)CCN1 13011680 DZIFWAAOSOADQD-UHFFFAOYSA-N 403.420 -0.723 50 40 HBGB COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccs1)C=2C(=O)N(C)C 33431913 QBFBFXWCRMJTGZ-LWMSPQMPSA-N 416.484 -0.388 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(F)cc1 3769870 RCFRPJXGXCDSOF-YRBHFNIASA-N 414.418 -0.653 50 40 HBGB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NNC(=O)C(=O)NC1CC1 9889195 DXAIIBHOJXTWGW-ZDUSSCGKSA-N 414.509 -0.487 50 40 HBGB Cn1c(=O)c2ncn(CC(=O)N/N=C\c3cc([N+](=O)[O-])ccc3O)c2n(C)c1=O 16363779 BRWHJSALHSBYLW-FXBPXSCXSA-N 401.339 -0.802 50 40 HBGB COCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(CC(N)=O)c1ccccc12 5024452 VDUBAVCTKCVDIC-HXUWFJFHSA-N 412.402 -0.056 50 40 HBGB COCCOCCS(=O)(=O)N1CCN(S(=O)(=O)CBr)CC1 95941920 SDEYRYUPFQWFCU-UHFFFAOYSA-N 409.324 -0.721 50 40 HBGB COC(=O)c1c(C)oc(C)c1S(=O)(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1 32833841 WGBMZKIKKCNHGL-JTQLQIEISA-N 408.454 -0.183 50 40 HBGB Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)Nc3ccccc32)c1CN1CCCC1 13382219 QYQJGHDWGBHZKG-UHFFFAOYSA-N 422.409 -0.086 50 40 HBGB O=C(N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1O 5226242 DAYZDXAEXUWALV-OOYWNPAKSA-N 418.402 -0.665 50 40 HBGB biogenic COc1cccc(C(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)c1 18205381 SXENHXFNTJMLEK-MOHJPFBDSA-N 409.402 -0.223 50 40 HBGB O=C(CN1CSCC1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 14847317 DNOWVEONSOBSIG-UHFFFAOYSA-N 412.493 -0.235 50 40 HBGB N#C/C=C(/COC(=O)/C=C/c1ccc(O)cc1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 38991229 JDEJUHBDYJVLND-DZXWJMGDSA-N 421.402 -0.785 50 40 HBGB biogenic C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 24929365 CMGPSHYNZCZSEL-SNVBAGLBSA-N 415.381 0.000 50 40 HBGB CN(C(=S)SS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 2437922 ZMCDPPMPXSJNGX-RKDXNWHRSA-N 407.582 -0.360 50 40 HBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H]2CC(=O)N(C3CC3)C2)cc1 29561570 FJSUXPFWBUTLKC-ZDUSSCGKSA-N 408.480 -0.226 50 40 HBGB N[C@H](CSS[C@H](C(=O)O)[C@H](SSC[C@H](N)C(=O)O)C(=O)O)C(=O)O 8665423 BDEWSTJYHYFZAW-FSIIMWSLSA-N 420.512 -0.521 50 40 HBGB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NNC(=O)CN1CCCCCC1=O 32845604 WBEPYTZPGRLHIW-UHFFFAOYSA-N 401.423 -0.370 50 40 HBGB O=C1O[C@H]([C@H](O)CO)C(O)=C1OC[N+]1(CCCl)CCN(CCCl)CC1 104193419 STQAMTVQFQWBFT-DGCLKSJQSA-O 400.279 -0.381 50 40 HBGB COCCN1C(=O)C[C@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3330603 QTAZFVIRAPEOKE-HNNXBMFYSA-N 424.479 -0.521 50 40 HBGB CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1cccs1 3769980 ZFWGRHSEKUIMIB-GYGFLDJKSA-N 402.457 -0.730 50 40 HBGB Cn1c(=O)c2c(nc(SCC(=O)NNC(=O)C3CCCCC3)n2C)n(C)c1=O 1222731 LNDMRXFULVJHRN-UHFFFAOYSA-N 408.484 -0.210 50 40 HBGB CN(C(=S)SS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 2437920 ZMCDPPMPXSJNGX-DTWKUNHWSA-N 407.582 -0.360 50 40 HBGB Cc1ccc(OCC(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc1 1898821 VYTLEODBYUCREL-QQTULTPQSA-N 423.429 -0.158 50 40 HBGB CN(C)Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnn1-c1nonc1N 2387571 SXIYRAFAQLUWTH-REZTVBANSA-N 400.359 -0.034 50 40 HBGB C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 24976245 NBOCSUIWYWQAOQ-JTQLQIEISA-N 418.385 -0.812 50 40 HBGB COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c1O 2381755 ADEURSIPLMBGKA-CNHKJKLMSA-N 401.387 -0.228 50 40 HBGB O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)c(O)c1 1994392 DGRLJOZMLUTUAL-UHFFFAOYSA-N 424.347 -0.053 50 40 HBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 58873510 VNPLBUPNABCQIR-CNPYVQQSSA-N 406.439 -0.427 50 40 HBGB C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 24976238 NBOCSUIWYWQAOQ-SNVBAGLBSA-N 418.385 -0.812 50 40 HBGB CN1C(=O)/C(=N\NC(=O)C(=O)N/N=C2/C(=O)N(C)c3ccccc32)c2ccccc21 105474584 HKQPSHLUABZXGD-KBNZVFGVSA-N 404.386 -0.020 50 40 HBGB Cn1c(=O)c2ncn(CC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)c2n(C)c1=O 16363781 BRWHJSALHSBYLW-NGYBGAFCSA-N 401.339 -0.802 50 40 HBGB Cc1nnc(NNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[nH]c1=O 14202377 SDQJJAJEFDYRDI-UHFFFAOYSA-N 417.451 -0.111 50 40 HBGB C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12946855 JIXRFYJODLYNCZ-SNVBAGLBSA-N 415.381 0.000 50 40 HBGB O=C(CCn1ccc([N+](=O)[O-])n1)NN[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 36611123 LMTMLABLTIXYPG-GFCCVEGCSA-N 416.350 -0.168 50 40 HBGB CN(CC(=O)NNC(=O)C(=O)NCc1ccco1)S(=O)(=O)c1cccs1 32741414 GAQVJAPTNMNXFM-UHFFFAOYSA-N 400.438 -0.575 50 40 HBGB CCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 6879441 UHUKVBDMHKJLDK-CIAFOILYSA-N 406.439 -0.091 50 40 HBGB CC[C@@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9223757 PFNVWUGMPUBOSL-DOMZBBRYSA-N 413.500 -0.154 50 40 HBGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccco2)cc1 9882937 QDNIJWPOCPHTFQ-UHFFFAOYSA-N 408.436 -0.214 50 40 HBGB Cc1cccc(OCC(=O)NCC(=O)N/N=C2/C(=O)N(CC(N)=O)c3ccccc32)c1 100146732 KRFYQZKUWYUZRT-LKUDQCMESA-N 423.429 -0.158 50 40 HBGB N[C@@H](CSS[C@H](C(=O)O)[C@H](SSC[C@H](N)C(=O)O)C(=O)O)C(=O)O 104309435 BDEWSTJYHYFZAW-BXKVDMCESA-N 420.512 -0.521 50 40 HBGB O=C(CC[C@@H]1NC(=O)NC1=O)NNS(=O)(=O)c1ccc(Br)cc1 13096682 ZDQDHRICVFYLCS-VIFPVBQESA-N 405.230 -0.253 50 40 HBGB CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9223758 PFNVWUGMPUBOSL-WFASDCNBSA-N 413.500 -0.154 50 40 HBGB CCn1nc(C(=O)NNC(=O)CCN2CCCS2(=O)=O)c2ccccc2c1=O 40150341 DOOBRAGJDDAFFR-UHFFFAOYSA-N 407.452 -0.397 50 40 HBGB COC(=O)NNC(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12623418 LUCKFSVBBMSDDJ-UHFFFAOYSA-N 402.454 -0.417 50 40 HBGB COc1cccc(/C=N/NC(=O)Cc2nnc(NC(=O)c3nc[nH]n3)s2)c1O 408731921 QUXOCUWVNKHJOT-UBKPWBPPSA-N 402.396 0.316 50 40 HBGB Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)NNC(=O)c1cccs1 22022926 WEDWVVKVFFCKAQ-UHFFFAOYSA-N 419.427 -0.799 50 40 HBGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H]2CCCCS2(=O)=O)c1 96013670 LIVPFGSNEMXSJL-CYBMUJFWSA-N 403.482 -0.335 50 40 HBGB COc1cc(/C=N/NC(=O)C(=O)NC(C)C)ccc1OCC(=O)N1CCOCC1 6327589 HHZCKZDDMMTUTQ-RGVLZGJSSA-N 406.439 -0.093 50 40 HBGB CNS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)NC)ccc1-2 3010374 IVIDPSPMOQANNU-UHFFFAOYSA-N 423.476 -0.096 50 40 HBGB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C1/C(=O)Nc2ccc(Cl)cc21 9358532 JHLRDNMJXQZGSS-UHFFFAOYSA-N 401.770 -0.451 50 40 HBGB Cc1c(C(=O)NNC(=O)c2nn(C)cc2Br)nnn1-c1nonc1N 3668328 FDQOLORYQPGEND-UHFFFAOYSA-N 411.180 -0.888 50 40 HBGB Cc1ccc(N2C(=O)[C@H](/C=N\NC(=O)CN3CCOCC3)C(=O)NC2=S)cc1 408756290 YPJOMMZOODWUMP-SAGYFLTASA-N 403.464 -0.207 50 40 HBGB O=C(CC[C@H]1NC(=O)NC1=O)NNS(=O)(=O)c1ccc(Br)cc1 13096683 ZDQDHRICVFYLCS-SECBINFHSA-N 405.230 -0.253 50 40 HBGB O[C@H](CI)[C@@H](O)[C@H](O)[C@@H](O)CI 4430165 VSJYBSKARROHOH-JGWLITMVSA-N 401.966 -0.700 50 40 HBGB O=C(CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1)NNC(=O)c1ccccc1 21704596 BAUBEIGDLUXJBO-UHFFFAOYSA-N 402.392 -0.479 50 40 HBGB CN(C)Cc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnn1-c1nonc1N 1899447 YREZGLMATCWINQ-REZTVBANSA-N 400.359 -0.034 50 40 HBGB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CNC(N)=O)c1 9507690 XZFBIZVVBDMECV-UHFFFAOYSA-N 421.435 -0.075 50 40 HBGB COc1cc(/C(C)=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O 8817437 YOEATUGHSSHHGE-KEBDBYFISA-N 400.395 -0.312 50 40 HBGB NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4904731 XMYWSKJGWVSJAD-IRXDYDNUSA-N 416.434 -0.303 50 40 HBGB O=C1O[C@@H]([C@H](O)CO)C(O)=C1OC[N+]1(CCCl)CCN(CCCl)CC1 104193415 STQAMTVQFQWBFT-YPMHNXCESA-O 400.279 -0.381 50 40 HBGB COc1cc(/C=N/NC(=O)C(=O)NC2CC2)ccc1OCC(=O)N1CCOCC1 8219140 XOWZNBDAKYJACR-RGVLZGJSSA-N 404.423 -0.339 50 40 HBGB Cc1ccc(S(=O)(=O)NCCC(=O)NN(C)C)c(C)c1N(C)S(C)(=O)=O 95117018 CSIJKAPJXSIOJK-UHFFFAOYSA-N 406.530 -0.040 50 40 HBGB O=C(Cc1nnc(NC(=O)c2cc(=O)[nH]c(O)n2)s1)N/N=C/c1ccncc1 35155104 CRFAMJHOHIVKPV-REZTVBANSA-N 400.380 -0.333 50 40 HBGB COCCN1C(=O)C[C@@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 101587191 QTAZFVIRAPEOKE-OAHLLOKOSA-N 424.479 -0.521 50 40 HBGB CN(NC(=O)C(Cl)Cl)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 4722149 BUPGZBIISSJERV-UHFFFAOYSA-N 406.274 -0.184 50 40 HBGB N[C@@H](CSS[C@@H](C(=O)O)[C@H](SSC[C@H](N)C(=O)O)C(=O)O)C(=O)O 5957145 BDEWSTJYHYFZAW-OMMKOOBNSA-N 420.512 -0.521 50 40 HBGB COc1ccc(/C(C)=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC 13661314 WONPOPMFJKATOH-SRZZPIQSSA-N 414.422 -0.009 50 40 HBGB COc1cccc(/C=N/NC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1OC 72324436 KIQCXUMNNODAFY-UFFVCSGVSA-N 414.422 -0.009 50 40 HBGB biogenic CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 6953854 YVCBFNGZXNCNQV-CIAFOILYSA-N 406.439 -0.091 50 40 HBGB COc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Cl)c1O 16363765 CSMIXVSZIRMIPC-CGOBSMCZSA-N 420.813 -0.048 50 40 HBGB