smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	4703020	OZDMVEDVSJAEFH-IUPCOXQMSA-N	400.431	1.321	10	40	HDCB	
COC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	408954654	SEERCVVTRBDYLD-RIYZIHGNSA-N	424.365	1.634	10	40	HDCB	
CCOc1ccc(NC(=S)NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	8826444	INJCIWSVCVDJSR-UHFFFAOYSA-N	411.465	1.954	10	40	HDCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1O	41083974	VKWUUXGXNAKUIZ-XQVAPKGHSA-N	408.461	1.802	10	40	HDCB	
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)O)N[C@H]2c1ccc(O)cc1O	15276147	OJCKOGNRPLFIFF-GRXQJBFDSA-N	412.398	1.400	10	40	HDCB	
CN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N(C)C1=O	6878787	ZUYUTZJHPVBZIU-UHFFFAOYSA-N	410.415	1.840	10	40	HDCB	
COc1cccc(/C=C2/SC(=S)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)c1	8996055	XALJGRMCLDZFSQ-ACLQVGRQSA-N	424.525	1.323	10	40	HDCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	231643658	LULWQHAMBIMVJO-AXHMDWHKSA-N	405.520	1.293	10	40	HDCB	
NC(=O)CC[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O	8870070	RCUKURQFGHAFSM-GMCKNXKJSA-N	421.500	1.113	10	40	HDCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN[C@@]3(C)CCS(=O)(=O)C3)c2oc1=O	9183790	XSSNNPKGPIWNCX-IBGZPJMESA-N	409.460	1.189	10	40	HDCB	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC(=O)O)c4ccccc34)[C@@H]21	1616044656	OAVSTHSQAXYJJL-JOCHJYFZSA-N	418.453	1.989	10	40	HDCB	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCO)c4ccccc34)[C@@H]21	1616044672	PSDKTKJDWGBIAQ-JOCHJYFZSA-N	404.470	1.897	10	40	HDCB	
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	199281457	CWQHIGFGAZOTAL-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)cc1	916674	KBTZITVGBXALPZ-UHFFFAOYSA-N	403.504	1.810	10	40	HDCB	
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	13572786	CHJGTWWHJNTCPL-LUYHOPOFSA-N	414.555	1.765	10	40	HDCB	
CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1	22999029	HOGRWEJRMXLQOX-NRFANRHFSA-N	409.534	1.478	10	40	HDCB	
Cn1c(=O)c(C2=NNC(=O)/C2=C\Nc2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21	100261063	DPCMZBNPNWZTDT-UVTDQMKNSA-N	405.370	1.982	10	40	HDCB	
C[C@@H](Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O)C(=O)O	409192880	FOIFHEQRAHLGFY-GYBQTFJISA-N	424.365	1.934	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	575425775	WGHJNNQRFNAQJJ-SJORKVTESA-N	410.517	1.239	10	40	HDCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3)N3CCOCC3)ccc21	22734107	RZROPHSRVNORBM-OAQYLSRUSA-N	408.502	1.807	10	40	HDCB	
CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	4590479	PTMZIYMQPFYOSN-BJMVGYQFSA-N	412.851	1.547	10	40	HDCB	
Cc1ccc(S(=O)(=O)NCCC/N=[N+](\[O-])C2([N+](=O)[O-])COC(C)(C)OC2)cc1	22636790	ZBPQSGVGYKDFOG-ZPHPHTNESA-N	416.456	1.382	10	40	HDCB	
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1I	408911056	YIDFJZPEXRBJNE-UHFFFAOYSA-N	402.213	1.604	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H]3CSC[C@@H]3O)C2=O)cc1	36569477	JVMVQDJWPNFVLD-GVHCQATPSA-N	410.542	1.489	10	40	HDCB	
CC(=O)[C@@]1(/N=N\c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O	104123363	QVALLBLMUZACOI-WXVFVKJXSA-N	403.420	1.944	10	40	HDCB	
Cc1cc(C(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)n1-c1ccccn1	29187474	MSDYNPLFSANEJP-HZPDHXFCSA-N	420.535	1.658	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33539995	KJBNTUAMSROXQK-DELQEKLWSA-N	412.489	1.454	10	40	HDCB	
COC(=O)COc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC	107828452	XTNMDLQKWMQFFG-DHDCSXOGSA-N	412.398	1.717	10	40	HDCB	
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	408883809	QXVYPQYHVSPDSF-LVSMMTLPSA-N	414.458	1.663	10	40	HDCB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5004700	IYBYLAJBTFZVDV-JMIFQINSSA-N	407.379	1.757	10	40	HDCB	
COC(=O)[C@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	33551722	IMKCAPQPQNVWCE-CMHHUMAZSA-N	411.370	1.997	10	40	HDCB	
Cc1cc(C(=O)CN2CCC(C(N)=O)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	13041101	PGAAOUBZUYJKOC-UHFFFAOYSA-N	418.519	1.122	10	40	HDCB	
COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\C1=c2ccccc2=CC[C@H]1O	100276677	ZIVQSFSFSOWIFR-ZPWPBLDLSA-N	401.462	1.798	10	40	HDCB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1	9616336	XWQSIOKXKAVKKP-UHFFFAOYSA-N	408.480	1.372	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)C(=O)NC4=O)C2=O)cc1	408530552	METMGQBUPWJDIF-DHDCSXOGSA-N	406.354	1.158	10	40	HDCB	
COc1ccc(N2CCN3c4ccccc4CC4(C(=O)NC(=O)NC4=O)[C@@H]3C2)cc1	16993968	JVMGDUNMZYZFNT-SFHVURJKSA-N	406.442	1.299	10	40	HDCB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)[C@H]1C(=O)c3ccccc3C1=N2	649814	HJNYKJOKPSQEHB-JKSUJKDBSA-N	403.394	1.574	10	40	HDCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4856723	LULWQHAMBIMVJO-UIVXKWKOSA-N	405.520	1.293	10	40	HDCB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCCCC3)cc2)C1	30856639	AEAHXCYVDGRWDJ-GOSISDBHSA-N	408.568	1.812	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CSC[C@H]3O)C2=O)cc1	54361048	JVMVQDJWPNFVLD-IUBKPTGXSA-N	410.542	1.489	10	40	HDCB	
COCCNC(=O)Cn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2	604404918	JDVGOJVIIYYSRM-UHFFFAOYSA-N	422.437	1.993	10	40	HDCB	biogenic
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NN3CCN(C)CC3)C2=O)cc1	2228260	IEHLVONPMNGRQP-DTQAZKPQSA-N	404.561	1.865	10	40	HDCB	
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)NC(=S)NC3=O)c12	98170489	VNDUCFHXADKBIQ-UHFFFAOYSA-N	416.459	1.499	10	40	HDCB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\NCCN1CCOCC1	20023722	LNBBVXKARDEVIR-KAMYIIQDSA-N	412.368	1.094	10	40	HDCB	
COc1ccc(N2CCN(C3=N[C@H](CC(=O)Nc4ccccc4)C(=O)N3)CC2)cc1	13723001	YWNVUAFXPOFFHQ-LJQANCHMSA-N	407.474	1.700	10	40	HDCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(Br)o3)C(=O)N=C2S1	41077723	MCCJCJDIDPFTNW-JGDZXVCDSA-N	403.239	1.663	10	40	HDCB	
C[C@H](OC(=O)c1ccc(N)cc1)C(=O)OCCOC(=O)[C@H](C)Oc1ccc(N)cc1	2060993756	NAMWZNZGNXJTAC-KBPBESRZSA-N	416.430	1.950	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S	5348024	XXIRZYOLGUKTOW-RITGAEKQSA-N	414.530	1.515	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/NCCN3CCCCC3)C2=O)c1	19361855	NMTUXLAYQCSJBC-SQFISAMPSA-N	402.451	1.246	10	40	HDCB	
CCS(=O)(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	2972719	LRRYNXBVNDKKGG-FQEVSTJZSA-N	404.536	1.893	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(OC)c3O)CC2)cc1	3356824	UOOCRCNDGNXNMG-UHFFFAOYSA-N	400.431	1.915	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccco2)c2ccc(N(C)C)cc2)CC1	22594285	LOTMCUXWCJKSJV-FQEVSTJZSA-N	413.522	1.067	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33539996	KJBNTUAMSROXQK-ZTFCMROMSA-N	412.489	1.454	10	40	HDCB	
CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)s1	225271960	HDGBXPWAIZRZEI-UHFFFAOYSA-N	424.552	1.117	10	40	HDCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)O	4999330	FZXKKSGIQNWGCP-NTEUORMPSA-N	402.403	1.953	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@H]1C=CS(=O)(=O)C1	5345546	KJBNTUAMSROXQK-HKMIMPICSA-N	412.489	1.454	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	9216174	QEKQOFZJXUIMHL-LQKRPCLSSA-N	424.525	1.854	10	40	HDCB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)NC(C)(C)C)N3CCOCC3)ccc21	21887094	ONFWDMCKDMZGJP-IBGZPJMESA-N	402.539	1.473	10	40	HDCB	
N=c1nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])ss1	59488810	IBOLFDLYYIUUFW-UHFFFAOYSA-N	409.430	1.493	10	40	HDCB	
COC(=O)c1ccc(Cn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)o1	409394141	WGOVGQODFLIJAZ-UHFFFAOYSA-N	409.423	1.984	10	40	HDCB	
Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1	5929794	QVEKUVNVBYRXEL-UHFFFAOYSA-N	402.453	1.677	10	40	HDCB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCCC3)ccc21	9135622	HPBMZVZLBZAWLH-FPOVZHCZSA-N	414.550	1.617	10	40	HDCB	
CN1C(=O)C(=Cc2cn(CC(=O)N3CCCC3)c3ccccc23)C(=O)N(C)C1=S	6287786	BRODJAKXAKXTOX-UHFFFAOYSA-N	410.499	1.862	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)/C(=C/NCCCn3ccnc3)C(=O)NC2=S)c1	19997850	GKAQXXWXASMUMK-SDNWHVSQSA-N	415.475	1.212	10	40	HDCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	409058200	SCWKAPVPPDQHRK-OVCLIPMQSA-N	411.326	1.725	10	40	HDCB	
Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	575420452	ISDJTJZMFPAUTD-MNOVXSKESA-N	400.715	1.010	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)no1	10121082	MDNVMXCPNBBFMG-UHFFFAOYSA-N	407.404	1.916	10	40	HDCB	
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	257347896	YLAWLPSTXRACLD-UTSKFRMZSA-N	402.415	1.927	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H](C)Oc3ccc(-n4cnnn4)cc3)CC2)cc1	27976315	IGXAPBWHOGFFBZ-MRXNPFEDSA-N	408.462	1.787	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)CN(C)S(=O)(=O)c3ccccc3)cc2)CC1	225433991	IRXPWRMBMUALJN-UHFFFAOYSA-N	416.547	1.375	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	575425774	WGHJNNQRFNAQJJ-IRXDYDNUSA-N	410.517	1.239	10	40	HDCB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCCC3)ccc21	244970246	HPBMZVZLBZAWLH-TZIWHRDSSA-N	414.550	1.617	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1	94992960	JVMGGORLFRSNPJ-HXUWFJFHSA-N	422.485	1.875	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@H](C)c3ccccc3)CC2)cc1	56997806	YYPHSTWNYOCKPD-GOSISDBHSA-N	410.518	1.811	10	40	HDCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OC(C)=O	2773058	HUPYJBTVCXIQGZ-UHFFFAOYSA-N	411.208	1.817	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	9419566	BFYKMOZZAPONIA-NJQKBMNKSA-N	402.544	1.253	10	40	HDCB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccccc1	19818055	YNEWHQQBTHPRQB-UXHICEINSA-N	422.485	1.834	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(N)=O)c3)C2=O)cc1	409222781	CTMTVIYKGPMEPK-YBEGLDIGSA-N	423.381	1.004	10	40	HDCB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=S)NC2=O)c1C	408993449	DAVKRGJUNSENGL-UHFFFAOYSA-N	400.416	1.925	10	40	HDCB	
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C	575422068	LWNRUXDWSOKVEP-ZWKOTPCHSA-N	424.544	1.547	10	40	HDCB	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1	25284862	RGMLZEAGKJFMJH-UHFFFAOYSA-N	421.431	1.536	10	40	HDCB	
CCOC(=O)c1sc(N/C=C2\C(=O)NC(=O)N(C)C2=O)c(C(=O)OCC)c1C	408530611	JHYGVOGONQKSFL-VQHVLOKHSA-N	409.420	1.414	10	40	HDCB	
Cc1cc(O)nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])n1	409104442	ZSRYJBKNGUUZFU-UHFFFAOYSA-N	401.360	1.299	10	40	HDCB	
Cc1ccc(N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1CN1C(=O)c2ccccc2C1=O	408526138	AESIRQLEBXEBKD-LICLKQGHSA-N	418.409	1.795	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3C2)cc1	2258053	QWTNMHAYAIZNHH-ZCXUNETKSA-N	406.467	1.149	10	40	HDCB	
CN([C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O	260795983	NVSMSORATGDOHC-FQEVSTJZSA-N	417.531	1.772	10	40	HDCB	
COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C1=O)OCO2	408951892	MVCIZWAZFDCMJQ-UUILKARUSA-N	410.338	1.819	10	40	HDCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NCCc1c[nH]cn1	17089113	DLYNMKSDESRLAN-PDGQHHTCSA-N	412.406	1.690	10	40	HDCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O	23080930	NVGRQFUTVXXDEP-UHFFFAOYSA-N	414.506	1.736	10	40	HDCB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)NC1=S	409202821	SQKUVDVPOBZMRY-YHYXMXQVSA-N	415.265	1.697	10	40	HDCB	
COC(=O)c1cc2ccccc2c(CN2CCN(C(=O)N3CCOCC3)CC2)c1O	14199313	AUBJWLNIVMNBIJ-UHFFFAOYSA-N	413.474	1.902	10	40	HDCB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	20150483	LULWQHAMBIMVJO-ZKNHNOBHSA-N	405.520	1.293	10	40	HDCB	
COCCCN1C(=O)/C(=C\N2CCN(CCc3ccccn3)CC2)SC1=S	20625281	IDTSXETXQAPYHB-BMRADRMJSA-N	406.577	1.980	10	40	HDCB	
CCN(CC)CCN/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	100191263	PGIMHJBIMYXCGD-SDNWHVSQSA-N	409.284	1.847	10	40	HDCB	
Cc1ccc(C)n1-c1ccc(C(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1	24993484	IUKAZZYXMZSUOH-UHFFFAOYSA-N	418.501	1.963	10	40	HDCB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)NC1=S	409211907	KRMBLSKOXZDMDJ-YHYXMXQVSA-N	415.265	1.697	10	40	HDCB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21	22734909	BRUNIDVQGFZYEP-SFHVURJKSA-N	413.478	1.185	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	9253684	QZARJDVKCXBIOF-BKLZJWBFSA-N	416.571	1.643	10	40	HDCB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccco1	19818145	MVZVRFZXHYSXFJ-ROUUACIJSA-N	412.446	1.427	10	40	HDCB	
COc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc(Br)cc2)cc1	16955118	RERUIJCOUQTGHL-UHFFFAOYSA-N	424.280	1.912	10	40	HDCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccc(S(N)(=O)=O)cc1	100334444	REPFRJDEBJMEHB-ANNUQZOISA-N	415.431	1.752	10	40	HDCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(O)nc3O)cc2)n1	104090661	WBCQMIOWOGTBRI-DQRAZIAOSA-N	402.396	1.785	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	8514277	JVHLORLJLFCMDR-GJSJWPQCSA-N	412.514	1.688	10	40	HDCB	
COC(=O)c1ccc(Cl)cc1N/C=C1\C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C	13654931	JFIVWXLBNZSMNH-QENILXLESA-N	411.867	1.828	10	40	HDCB	
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1OC	575424997	WONRAIOUFRNEAU-WMZOPIPTSA-N	420.487	1.133	10	40	HDCB	
CNC(=S)N(C)CCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)[nH]c2ccccc12	5423195	QQZOBPDGLZIVMB-UHFFFAOYSA-N	413.503	1.580	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@H](C(=O)O)[C@@H]3C2=O)cc1	9450706	ZZRTYDXLUMXEMY-MHORFTMASA-N	424.409	1.472	10	40	HDCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3)N3CCOCC3)ccc21	22733859	GBGFNLBPYFEFLR-JOCHJYFZSA-N	422.529	1.485	10	40	HDCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O	8429332	JEUXXJKFUPWFKP-UHFFFAOYSA-N	400.479	1.346	10	40	HDCB	
Cn1cc(/C=C2/SC(=S)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cn1	2731086	ITSOBEAYZKSYAG-RIYZIHGNSA-N	408.530	1.511	10	40	HDCB	
COc1cccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c1O	106937941	SVCJZVBCCUKRQI-VGWMRTNUSA-N	400.362	1.443	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(F)c(F)c3)CC2)cc1	56997794	XYTRCZIUOFTGAZ-UHFFFAOYSA-N	418.444	1.850	10	40	HDCB	
CC(C)OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O	5789802	MZTPBYQORQYVLB-QGZVFWFLSA-N	412.446	1.555	10	40	HDCB	biogenic
COc1ccc(N2CCN(C(=O)CNC(=O)[C@H]3COc4ccccc4O3)CC2)cc1	13691835	NPZXQEQTWHNSPB-HXUWFJFHSA-N	411.458	1.300	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1	107863362	ZLLKGPPHKQKJRC-LICLKQGHSA-N	418.409	1.802	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	6660377	UQGDQBYMMKVNTA-QDVJXJBTSA-N	408.526	1.703	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33543564	KIQIWISVYRPQMB-GKWYLQRDSA-N	412.489	1.454	10	40	HDCB	
O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N1	409071903	QLWWPQDPWUDNIB-UHFFFAOYSA-N	406.803	1.857	10	40	HDCB	
Cn1c(/C=C2/SC(=S)N([C@@H](CCC(N)=O)C(=O)O)C2=O)nc2ccccc21	5235980	BMHSXMQTJMDARE-SERMCNLOSA-N	404.473	1.493	10	40	HDCB	
Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(O)c(O)ccc12	208195521	BOQVKKOXJFFZMT-UONOGXRCSA-N	422.437	1.863	10	40	HDCB	
CN([C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O	223745023	NVSMSORATGDOHC-HXUWFJFHSA-N	417.531	1.772	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1	4499938	GRSWUMQOQHCWGH-KSFYIVLOSA-N	414.506	1.845	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1O	13894636	JQGLGSRWBWZWOY-XVNBXDOJSA-N	418.212	1.262	10	40	HDCB	
COc1cc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)ccc1N1CCCC1	19715814	GBJANDPQMNFLCG-UHFFFAOYSA-N	408.568	1.754	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1	35392506	XGKXQTOMWZSTBL-JOCHJYFZSA-N	424.545	1.731	10	40	HDCB	
COC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	33661713	UYRQZMNSMIQQFO-DYTQJMLRSA-N	411.370	1.997	10	40	HDCB	
O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NCCCN1CCOCC1	20266288	CYJJBKDBLQVCGJ-BMRADRMJSA-N	406.552	1.316	10	40	HDCB	
COc1ccc(N2C(=O)/C(=C\NCCCN3CCOCC3)C(=O)N=C2S)cc1	102523328	JUVRFLFAVFRKMJ-SSZFMOIBSA-N	404.492	1.050	10	40	HDCB	
COc1cccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O	96299587	WSXGKZNFMSEMLJ-MPWIWIEXSA-N	410.426	1.342	10	40	HDCB	
O=C1Nc2ccc(Cl)cc2/C1=C1/SC(=S)N(CCS(=O)(=O)O)C1=O	5552919	PKBPXLBFTADRCM-KTKRTIGZSA-N	404.878	1.751	10	40	HDCB	
CN1C(=O)/C(=c2/s/c(=C3/N(C)c4ccccc4C3(C)C)c(=O)n2C)SC1=S	3042168	ZYIZQTVWXDEMBH-PZAFVPBJSA-N	417.581	1.581	10	40	HDCB	
COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1	18211851	PBTRMFPXAIATPQ-SUWCGCSTSA-N	410.426	1.690	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1	5350475	NAWBVSTYFDZHMR-ZWSXMNCCSA-N	414.530	1.516	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1	6043830	WCLURMIWBTWINM-MRXNPFEDSA-N	403.504	1.711	10	40	HDCB	
COc1ccc(N2CCN(Cc3coc(O)c(CN4CCOCC4)c3=O)CC2)cc1	101373074	XGRUCRHXVZPTCH-UHFFFAOYSA-N	415.490	1.508	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NN2CCOCC2)C1=O	4263398	UAMVNEHTLDQHDF-QINSGFPZSA-N	407.517	1.650	10	40	HDCB	
O=C1N=C(O)/C(=C\c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C(=O)N1	8860891	YUQCCWXVYPPNIZ-UHFFFAOYSA-N	417.355	1.952	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	5346266	XGWZHQUZUVGVAS-ISAHRAOESA-N	400.528	1.376	10	40	HDCB	
COc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc(I)c1O	15218993	LNZKYMWPACKUFT-CLTKARDFSA-N	402.144	1.097	10	40	HDCB	
COCCN1C(=O)/C(=C\Nc2sc3c(c2C(=O)OC)CCC3)C(=O)NC1=S	103840797	RROPWLCOSAZSII-NTMALXAHSA-N	409.489	1.209	10	40	HDCB	
Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1CC(=O)NCc1ccco1	8450551	GSSLGCBTYZOPCB-UHFFFAOYSA-N	422.466	1.773	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	9429207	SQVPWBOHUCNSKK-RGFOYQSGSA-N	424.569	1.922	10	40	HDCB	
CCOC(=O)C1CCN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1	95466754	DPXARPXNQQMTPQ-FQEVSTJZSA-N	405.539	1.453	10	40	HDCB	
CN1C(=O)C(=CNNc2ccc(I)cc2)C(=O)N(C)C1=O	408534866	RNUCQHOSNKSJJF-UHFFFAOYSA-N	400.176	1.142	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1	23135116	HJSJCQSSOUYNDY-UHFFFAOYSA-N	420.520	1.239	10	40	HDCB	
O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	33585242	RMBCEWPMTXZZCH-QONQRSDHSA-N	422.553	1.747	10	40	HDCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(I)c1O	1104061	PXUOFZRKEGUGRE-XBXARRHUSA-N	416.171	1.487	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CCCn3nnc4ccccc4c3=O)CC2)cc1	9303806	KPAVQKRXLDVONJ-UHFFFAOYSA-N	407.474	1.929	10	40	HDCB	
COc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1NS(C)(=O)=O	32088086	FVKDLCHWVNEQKY-UHFFFAOYSA-N	401.422	1.776	10	40	HDCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2)SC1=S	33544212	UZKNKKFQVOGWQG-FYQHACEVSA-N	410.542	1.777	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1	56997805	YYPHSTWNYOCKPD-SFHVURJKSA-N	410.518	1.811	10	40	HDCB	
COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)NN1CCOCC1	17090307	MDUJVYYZVCXKAQ-ATVHPVEESA-N	415.475	1.673	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S	36589989	XXIRZYOLGUKTOW-CHLKDNDDSA-N	414.530	1.515	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1	2750807	MSYXGAKOUNNMFK-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1	408535941	UTVKRHAFTXYHIZ-PTNGSMBKSA-N	421.413	1.464	10	40	HDCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCC2)N2CCOCC2)cc1	22998802	OJTXIMUHQIIVCP-FQEVSTJZSA-N	402.539	1.691	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\NCCN3CCCCC3)C2=O)c1	100792861	NMTUXLAYQCSJBC-FYWRMAATSA-N	402.451	1.246	10	40	HDCB	
CN1C(=O)/C(=C/c2ccc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2)SC1=S	9347941	UZKNKKFQVOGWQG-GFAPJHNFSA-N	410.542	1.777	10	40	HDCB	
CCOC(=O)C1CCN(c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cn2)CC1	20386839	PPVSQQCGPSXBHA-UHFFFAOYSA-N	400.435	1.295	10	40	HDCB	
O=C(O)CN1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	100864140	FKIGOHQDZSZCDB-XZBXBXBBSA-N	402.453	1.656	10	40	HDCB	
O=C1C(=O)C(Nc2ccc(CCO)cc2)=c2cc3cc([N+](=O)[O-])cc(O)c3cc2=C1O	1570003502	XEEAYPMDAIHMCV-UHFFFAOYSA-N	420.377	1.027	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COc3cc(-n4cccn4)nc(C)n3)CC2)cc1	90607708	WPNLZCQBJUKMOE-UHFFFAOYSA-N	408.462	1.707	10	40	HDCB	
COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3O)N[C@@](C)(C(=O)O)[C@@H]2C1=O	4594034	OJCKOGNRPLFIFF-NWZZKEMCSA-N	412.398	1.400	10	40	HDCB	
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(OCC(=O)N2CCOCC2)c1	33795788	VTKAIIDIQYPNIY-RGEXLXHISA-N	407.426	1.386	10	40	HDCB	
CN1CCN(c2ccc(CNS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)CC1	223708775	JVOWIPRHVKZHRR-UHFFFAOYSA-N	423.560	1.320	10	40	HDCB	
CCN(CC)c1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	224654090	DPZSILVDMLPWOB-UHFFFAOYSA-N	401.488	1.994	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33543246	XGWZHQUZUVGVAS-CAXXOGMASA-N	400.528	1.376	10	40	HDCB	
Oc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O	12484182	QCKNZAAAMJAOGR-FWKCKQQBSA-N	411.502	1.157	10	40	HDCB	biogenic,in-vitro
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1	10113352	CIRABLGSFYBLIV-UHFFFAOYSA-N	421.494	1.745	10	40	HDCB	
CN(C)CCCN/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O	2302421	NRPSGIKRFAPGGA-JLHYYAGUSA-N	400.426	1.878	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3O)cc2)nc(C)n1	104090418	RQJSHGPZNYSFHQ-VHXPQNKSSA-N	415.439	1.970	10	40	HDCB	
CCOc1cccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)c1OCC(=O)O	409212423	MDVXMZNNQJDJTK-UHFFFAOYSA-N	406.460	1.928	10	40	HDCB	
COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccc(C(=O)O)cc1	409187878	VLPYZQIMQATTQF-UHFFFAOYSA-N	412.423	1.887	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H]2CSC[C@H]2O)C1=O	54360885	DLLHUXSEOKCFML-SEGKOBENSA-N	410.542	1.489	10	40	HDCB	
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	9344271	XCUNKQJLUAYKQM-UHFFFAOYSA-N	411.447	1.816	10	40	HDCB	
COc1ccccc1N1C(=O)/C(=C/NCc2ccc3c(c2)OCO3)C(=O)NC1=S	101048210	AJXLCLDHGMNPAN-JLHYYAGUSA-N	411.439	1.845	10	40	HDCB	
COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	103596463	CTFRSMCCTGNKFV-IUUVDYQKSA-N	413.459	1.563	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NN1CCOCC1	2399611	UXHWMFCXLJMOIA-GDNBJRDFSA-N	421.500	1.370	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)SC1=S	32124631	BOHCTQMHPGHDLS-IZZDOVSWSA-N	400.459	1.965	10	40	HDCB	
Cn1c(=O)n(C)c2cc(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)ccc21	408953328	PTYKJANAQOJJPV-NTUHNPAUSA-N	420.381	1.272	10	40	HDCB	
CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F	11859292	HFPVHFKMWIGMJN-KWBADKCTSA-N	409.342	1.249	10	40	HDCB	
COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@@H]32)c1O	15319300	WSXGKZNFMSEMLJ-GEYWLOKFSA-N	410.426	1.342	10	40	HDCB	
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)C(=O)N1	59488774	DLPHTHOBYPXHCX-UHFFFAOYSA-N	421.413	1.671	10	40	HDCB	
CSCC[C@H](N/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O)C(=O)O	20463860	HLDOQWNOZOJFSL-OBIHZWKSSA-N	413.908	1.768	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(N)=O)C2=O)cc1	409222126	BLGZKCXUZJVFHE-XNTDXEJSSA-N	423.381	1.004	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	62825015	CHJGTWWHJNTCPL-GBKBBYRWSA-N	414.555	1.765	10	40	HDCB	
CC(C)c1ccc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)cc1	19950158	YBBMEQLZHGIXRI-GHRIWEEISA-N	402.520	1.363	10	40	HDCB	
CCOC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	4180380	JCMUWKAQICEVOL-UHFFFAOYSA-N	413.249	1.305	10	40	HDCB	
COc1cc(N2CN=c3s/c(=C\c4cccs4)c(=O)n3C2)cc(OC)c1OC	4889299	TZHOLHKHPQPLGC-SXGWCWSVSA-N	417.512	1.881	10	40	HDCB	
O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O	3650087	KQPFLOCEYZIIRD-ZDUSSCGKSA-N	418.402	1.292	10	40	HDCB	biogenic,in-vitro
CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(N)=O	83292768	XKLXSEMTCDDDJM-RIYZIHGNSA-N	413.386	1.204	10	40	HDCB	
COCCNC(=O)CNC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O	95475317	KCDPCPCYEXZXFT-UHFFFAOYSA-N	405.410	1.207	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3N)cc2)nc(C)n1	18097556	VBQNBAUWGLSJKJ-OCOZRVBESA-N	414.455	1.846	10	40	HDCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OS(=O)(=O)c1ccccc1	408890170	PBOKQIZCBMNVNL-UHFFFAOYSA-N	402.384	1.212	10	40	HDCB	
Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	409209403	FGDVTIZHEJLAIL-UHFFFAOYSA-N	423.450	1.705	10	40	HDCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1	409054349	FMVNUTWEXLWBCI-UHFFFAOYSA-N	409.398	1.852	10	40	HDCB	
CCCNC(=O)c1nsc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1N	67334891	PYPUODXHPBPVRY-UHFFFAOYSA-N	403.508	1.836	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	13575708	JENNURSIWWNZJG-BKLZJWBFSA-N	414.555	1.766	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccccc3)CC2)cc1	16187642	ODVOBVCBNTUWJG-UHFFFAOYSA-N	403.504	1.665	10	40	HDCB	
COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	13139916	XIJJZKASKOJNGG-YYQBIWNASA-N	422.503	1.631	10	40	HDCB	biogenic,in-vitro
CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)CC1	22594170	LNQPKAMVFABEDM-NRFANRHFSA-N	415.582	1.606	10	40	HDCB	
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1	13425308	JTVACSPCSGFZMD-AQTBWJFISA-N	408.439	1.586	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1	56997226	COTDGVXZQDEANP-UHFFFAOYSA-N	422.485	1.230	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33539413	QEKQOFZJXUIMHL-WJZSDJHHSA-N	424.525	1.854	10	40	HDCB	
O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCCCC1	20266041	ABONKPUNCQHWGK-GHRIWEEISA-N	404.511	1.919	10	40	HDCB	
COc1ccc(-n2nnnc2CNS(=O)(=O)c2cc(OC)ccc2OC)cc1	9571122	AMLSTMPVSNAKMW-UHFFFAOYSA-N	405.436	1.167	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)NCc2ccco2)c2ccc(N(C)C)cc2)CC1	22594290	LOTMCUXWCJKSJV-HXUWFJFHSA-N	413.522	1.067	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNC(=O)COc3cccc(OC)c3)CC2)cc1	9517185	ZLQDTJHNDSQAKP-UHFFFAOYSA-N	413.474	1.548	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)cc1	23134877	FVQPHALONGUUKY-KRWDZBQOSA-N	422.489	1.783	10	40	HDCB	
COc1ccc(N2CCN(C(=O)NCC(=O)N=c3[nH]c4ccccc4[nH]3)CC2)cc1	72405544	LJESKDFIWKOLRQ-UHFFFAOYSA-N	408.462	1.464	10	40	HDCB	
CCN1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)N(CC)C1=S	100782462	SOLGFBRQGHQONI-UHFFFAOYSA-N	413.503	1.776	10	40	HDCB	
O=C(O)CN1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	16805055	FKIGOHQDZSZCDB-KWKMDBODSA-N	402.453	1.656	10	40	HDCB	
C[C@H]1CN(c2ccc3c(c2)CN2CCC[C@@H]2C(=O)NCCOCCO3)C[C@@H](C)O1	643573201	OHYIGCSKTSNPKS-FUHIMQAGSA-N	403.523	1.790	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(F)c3)[C@H](C(N)=O)C2)cc1	257282412	OTQWJFXLLPBOBK-IBGZPJMESA-N	400.454	1.757	10	40	HDCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3N)cc2)n1	104090384	QOAAXULFSSJTQK-VHXPQNKSSA-N	400.428	1.538	10	40	HDCB	
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1	8964019	FWZVKWIZQZHVDW-NRFANRHFSA-N	423.517	1.995	10	40	HDCB	
COc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1[N+](=O)[O-]	59139295	KFUFUTQQLGWVEG-UHFFFAOYSA-N	414.237	1.965	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)[C@H](C)NC(=O)c3ccco3)CC2)cc1	39223273	IMFQUKCTRIWBFH-HNNXBMFYSA-N	415.446	1.299	10	40	HDCB	
CCOC(=O)C1CCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1	95466755	DPXARPXNQQMTPQ-HXUWFJFHSA-N	405.539	1.453	10	40	HDCB	
NC(=O)NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1	101268499	KOUMYOOAYVIZGI-UHFFFAOYSA-N	409.420	1.100	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)CC1	225425300	QPJKUPZRXZZUBT-UHFFFAOYSA-N	416.547	1.619	10	40	HDCB	
CCOc1ccc(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)cc1	102713581	OPECBINTGNTFSH-SSZFMOIBSA-N	404.492	1.050	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1	9419567	BFYKMOZZAPONIA-ISAHRAOESA-N	402.544	1.253	10	40	HDCB	
COC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC	409210591	JSCSVSBLYNHQME-QPEQYQDCSA-N	411.457	1.621	10	40	HDCB	
COc1ccc(-n2nnnc2CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1	9570423	FJYLUIUDUJLVOL-UHFFFAOYSA-N	423.401	1.597	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	13574018	WKVXPEGTFLUIMD-BYTJASKLSA-N	416.571	1.641	10	40	HDCB	
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	33539885	CHJGTWWHJNTCPL-HCPXXLAASA-N	414.555	1.765	10	40	HDCB	
CN1C(=O)C(=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)C(=O)N(C)C1=S	59139272	LAUBIRNAPVXULV-UHFFFAOYSA-N	400.210	1.662	10	40	HDCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(N)(=O)=O)cc1	100334442	REPFRJDEBJMEHB-WGLILOHCSA-N	415.431	1.752	10	40	HDCB	
Cc1nnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(O)nc3O)cc2)s1	104090639	XIQMBQJBWQQINB-HNENSFHCSA-N	408.425	1.846	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33588823	SQFXZLJHABZPEQ-GKWYLQRDSA-N	412.489	1.454	10	40	HDCB	
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	409004446	AANIEJFZDIYPJC-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1cccc(F)c1	658124	XGSSOHAYWSDJHT-UHFFFAOYSA-N	400.387	1.968	10	40	HDCB	
Cc1ccc(N(C[C@H](O)[C@H](O)[C@@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	15938553	OGHJAZSPZUUJID-HPNPIPNISA-N	420.422	1.110	10	40	HDCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC)c(OC)c3)C(=O)N=C2S1	41083954	PVRJGFHCWOKZOF-XQVAPKGHSA-N	408.461	1.715	10	40	HDCB	
CCCc1cc(=O)oc2c(CN3CCN(S(=O)(=O)N(C)C)CC3)c(O)ccc12	79476235	BZVCSXDPPYAAIZ-UHFFFAOYSA-N	409.508	1.375	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1C	409008524	XKOCYIJLQIYYMM-UHFFFAOYSA-N	409.398	1.771	10	40	HDCB	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NC1=NN(c2ccccc2)C(=O)C1	5272729	BOZABRXUUTUBFL-UHFFFAOYSA-N	412.427	1.088	10	40	HDCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@@]1(C)OC	5437624	MUMBPBZURIYBJJ-WLERDACDSA-N	412.394	1.993	10	40	HDCB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	9429210	SQVPWBOHUCNSKK-TYRKMKIJSA-N	424.569	1.922	10	40	HDCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OC	41077733	YXSLFLVGQLWUDU-FPLKVGGASA-N	424.460	1.334	10	40	HDCB	
COCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C(C(=O)OC)=C1C	2288137	MSMSWAXFLXELJI-PDGQHHTCSA-N	416.474	1.909	10	40	HDCB	
CN1C(=O)C(=Cc2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)N(C)C1=O	892905	PGWFAQSCFUNKHH-HNNXBMFYSA-N	424.457	1.370	10	40	HDCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)o1	107787000	MOZNOCJJQPUVGU-ATVHPVEESA-N	411.414	1.996	10	40	HDCB	
CN1CCN(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1	5376023	KHZWIQOGPJOIEC-NTCAYCPXSA-N	408.524	1.696	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1	8028620	VXXYCHDLNBPDHA-UHFFFAOYSA-N	407.467	1.461	10	40	HDCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	10907561	NOFZSESDOUGUEZ-UHFFFAOYSA-N	412.446	1.820	10	40	HDCB	
COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)NC(=O)N(C)C4=O)[C@@H]3C2)cc1	17014355	ZOBGHPFZCBVDNT-CVDCTZTESA-N	420.469	1.641	10	40	HDCB	
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	9253274	CHJGTWWHJNTCPL-FLHAYEKASA-N	414.555	1.765	10	40	HDCB	
CN1C(=O)/C(=C\c2ccc(C(=O)NCCCN3CCOCC3)cc2)SC1=S	20227154	PQDNWEULVHYHGL-DTQAZKPQSA-N	405.545	1.970	10	40	HDCB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	3067179	BJCMDLMDSJZRBZ-UHFFFAOYSA-N	416.484	1.623	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	5347712	LAPDSNKAOOKLGL-GFAPJHNFSA-N	410.542	1.533	10	40	HDCB	
CCCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)NN=C1C	33786535	OCWDQQPQQJBAQK-CBSGOVTASA-N	400.529	1.674	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1	408597740	XTNQMCKFSOGEFG-HNNXBMFYSA-N	421.494	1.850	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	54360679	UQGDQBYMMKVNTA-FRAQZXGJSA-N	408.526	1.703	10	40	HDCB	
Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)cc1	3067175	WJCVFFNBYCIHIJ-UHFFFAOYSA-N	416.484	1.623	10	40	HDCB	
CCOc1ccc(N2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1	89991133	WJJJXUPMMZFPCK-WMZOPIPTSA-N	409.552	1.241	10	40	HDCB	
N=c1nc(OCc2ccc(CNC(=O)Cc3ccc(O)c(O)c3)cc2)c2nc[nH]c2[nH]1	1857793612	CSEGVONUAGGYPM-UHFFFAOYSA-N	420.429	1.615	10	40	HDCB	
CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1I	408918226	HTPIHZJRLMVUGU-RMKNXTFCSA-N	416.240	1.946	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C	575421647	KLKZLMZLTHXJPD-ROUUACIJSA-N	410.517	1.239	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)cc1	23134874	FVQPHALONGUUKY-QGZVFWFLSA-N	422.489	1.783	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5[nH]cnc45)C3)CC2)cc1	9059693	VIMJQLLVNAQKBB-INIZCTEOSA-N	421.505	1.927	10	40	HDCB	
CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1	22999033	PTTGXSSYZILLRK-QFIPXVFZSA-N	423.561	1.868	10	40	HDCB	
CN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)SC1=S	3118561	CQBULWOPDQTAON-HYQBVQLESA-N	407.567	1.353	10	40	HDCB	
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)NC(=O)NC3=O)c12	9341978	SXXCMRROPGVPNC-UHFFFAOYSA-N	400.391	1.334	10	40	HDCB	
O=C(NCCc1ccc(O)c(O)c1)c1cc(Br)ccc1-n1cnnn1	20720216	NXPIUVQWJMPXGK-UHFFFAOYSA-N	404.224	1.809	10	40	HDCB	
COc1cccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)c1	8996056	XALJGRMCLDZFSQ-ZBQKXELDSA-N	424.525	1.323	10	40	HDCB	
COc1ccc(N2CCCN(CC3CCN(C(=O)Cn4cnnn4)CC3)CC2)cc1	12143948	ISSBBVJIHDRIQX-UHFFFAOYSA-N	413.526	1.133	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(N)(=O)=O)c3)CC2)cc1	7499687	HWQLDTMGELLUQH-UHFFFAOYSA-N	405.476	1.314	10	40	HDCB	
O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2	13617674	KGDLAIRVLPXZAY-IDUWFGFVSA-N	410.411	1.430	10	40	HDCB	
CC[C@H](C)N1C(=O)/C(=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S	101036317	BIPCSNFJNAODGX-YGRGUWMTSA-N	413.503	1.822	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccccc3C)CC2)cc1	4323100	QORFJQNKWXWPQO-UHFFFAOYSA-N	417.531	1.885	10	40	HDCB	
O=C1NC(=O)C(=CN2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1	1637197	PCGQGIYCBXXXPJ-YHYXMXQVSA-N	404.385	1.046	10	40	HDCB	
COCCN1C(=O)/C(=C/c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S	2352095	CGXNLRIHNJECDD-LCYFTJDESA-N	420.516	1.255	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C	575421642	KLKZLMZLTHXJPD-MSOLQXFVSA-N	410.517	1.239	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CCN3CCN(c4ncccn4)CC3)CC2)cc1	12545960	RFCGFGWYNPXMJJ-UHFFFAOYSA-N	410.522	1.346	10	40	HDCB	
COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1	20495280	UDRGNDZMMVVWHP-UHFFFAOYSA-N	404.488	1.929	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	8514280	JVHLORLJLFCMDR-VSXLWIIGSA-N	412.514	1.688	10	40	HDCB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1	8614282	OZAWGWHFLIAFTI-UHFFFAOYSA-N	424.910	1.895	10	40	HDCB	
Cc1cc(C(=O)CN(C)CC(=O)NC(C)C)c(C)n1-c1ccc(S(N)(=O)=O)cc1	15519917	BOCIYNVFNMCHHU-UHFFFAOYSA-N	420.535	1.381	10	40	HDCB	
COCCCN1C(=O)NC(=O)/C(=C\NC[C@H](CC(=O)O)c2ccc(Cl)cc2)C1=O	20623759	VCFFPLLZUVVTLQ-JMRXEAOASA-N	423.853	1.487	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(C)cc3)CC2)cc1	4323105	LOMUCMJOYOYFOP-UHFFFAOYSA-N	417.531	1.885	10	40	HDCB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)c(C)c1	408966296	ZJPBKGVPLXQBMK-MHWRWJLKSA-N	409.467	1.999	10	40	HDCB	
CNS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1	6064868	PTORMZYRJRKGNT-WJDWOHSUSA-N	414.443	1.482	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(C(=O)O)c3)C2=O)cc1	409042383	MQZGMKSOQRNWPW-GDNBJRDFSA-N	424.365	1.846	10	40	HDCB	
COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	409020350	OJGYBJFCTZMPGW-LICLKQGHSA-N	423.425	1.803	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC(=O)O)C2=O)cc1OC	8870117	GFTXXIVYUMPIIV-GXDHUFHOSA-N	424.500	1.886	10	40	HDCB	
Cc1cc(O)nc(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)n1	409095782	JDJVJOFPEICONU-UHFFFAOYSA-N	401.360	1.299	10	40	HDCB	
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	33538525	UQGDQBYMMKVNTA-BPWHYHOLSA-N	408.526	1.703	10	40	HDCB	
COC(=O)c1cccc(C(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1	51357035	NDYWDFWPRRITOV-UHFFFAOYSA-N	412.442	1.987	10	40	HDCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cccc(F)c1	10113380	BOVLXRRYXDOONI-UHFFFAOYSA-N	421.494	1.745	10	40	HDCB	
COCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	409212415	MBYZLPHATQBHOI-LGMDPLHJSA-N	419.503	1.712	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)C[C@@H](c4ccccc4)C3=O)CC2)cc1	95348674	AQMZYFFYJBXJBQ-FQEVSTJZSA-N	407.470	1.887	10	40	HDCB	
O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc(Br)cc1	16429103	PANYOJCCOOLVAX-GFCCVEGCSA-N	416.249	1.835	10	40	HDCB	
CCCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56945977	DEZVKECLDSNOAT-LJQANCHMSA-N	414.506	1.794	10	40	HDCB	
CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O	1132589	PPVGFQDKTFVAHJ-UHFFFAOYSA-N	408.458	1.681	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCc1c[nH]cn1	33545315	SSYHXMSALMAYRM-UUASQNMZSA-N	416.484	1.699	10	40	HDCB	
CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1	98087057	COOQHPVJQSBNAQ-UHFFFAOYSA-N	403.504	1.688	10	40	HDCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	408947305	BXPLTPDTJNLRCI-OVCLIPMQSA-N	424.365	1.634	10	40	HDCB	
Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1	409209066	FGQFUVCOGDKUSJ-UHFFFAOYSA-N	407.382	1.540	10	40	HDCB	
Cc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1	4057866	JPOHBVXGWQORGJ-KRWDZBQOSA-N	404.488	1.896	10	40	HDCB	
CCc1c(O)c2c(c(O)c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)O)c1C(=O)O)C2=O	3954476	RHAXKFFKGZJUOE-UHFFFAOYSA-N	414.322	1.740	10	40	HDCB	in-vitro
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	13646725	YXUCXRJUMDGLKK-KRWDZBQOSA-N	417.531	1.994	10	40	HDCB	
COC(=O)c1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1	4357027	WXDNJUSWWNEKBP-HQQGHWSLSA-N	409.441	1.992	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	95101423	JFMQMZPASRNGLJ-FQEVSTJZSA-N	423.469	1.936	10	40	HDCB	
Cn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc21	225677119	LKXJHRIKVOEIBP-UHFFFAOYSA-N	419.528	1.915	10	40	HDCB	
CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C(=O)O1	59488597	SWEWKPMBMINDIO-UHFFFAOYSA-N	403.391	1.516	10	40	HDCB	
CC1CCN(c2ccc([C@@H](C)NC(=O)CCC3C(=O)NC(=O)NC3=O)cc2)CC1	100781843	BTWSWSGGSJKUEE-CQSZACIVSA-N	400.479	1.863	10	40	HDCB	
O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	604381275	GNPFEYXWFYMWRL-LJQANCHMSA-N	409.486	1.509	10	40	HDCB	biogenic,in-vitro
COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NCCN1CCOCC1	19921397	SDNMMDOMIZWOGW-RGEXLXHISA-N	404.442	1.287	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2)c2ccc(N(C)C)cc2)CC1	22594116	VUGTYCXPIXAPNJ-JOCHJYFZSA-N	423.561	1.474	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@H]1CCS(=O)(=O)C1	13574202	CXLLXCQFORUTFR-BPLGCGBFSA-N	414.505	1.330	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)CC1	22594175	LNQPKAMVFABEDM-OAQYLSRUSA-N	415.582	1.606	10	40	HDCB	
CCOc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CCOCC3)C2=O)cc1	27530556	YGCYGKKZRGULDP-RVDMUPIBSA-N	407.517	1.650	10	40	HDCB	
CNC(=O)c1ccc(NC(=O)COc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1	32745278	GXGXYKCLLZWEFJ-UHFFFAOYSA-N	410.474	1.732	10	40	HDCB	
CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	107786962	VAIYVODPPQQUQW-GDNBJRDFSA-N	411.370	1.998	10	40	HDCB	
Cn1c(=O)n(C)c2cc(N/C=C3\C(=O)NC(=O)N(CCc4ccccc4)C3=O)ccc21	408533505	STDJYKFVRIFRKR-DTQAZKPQSA-N	419.441	1.494	10	40	HDCB	
COc1ccccc1/C=C1/SC(=S)N(CC(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O	9429892	FQKLDCPBEFRUKU-ACLQVGRQSA-N	424.525	1.323	10	40	HDCB	
COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br	59426351	GBOBECIFZRHLEH-UHFFFAOYSA-N	404.014	1.970	10	40	HDCB	
CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)c1	408962057	GCXCCSFBLOOSBG-LICLKQGHSA-N	409.398	1.616	10	40	HDCB	
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	575422820	CJMVRJSQBWAXFL-JKSUJKDBSA-N	416.908	1.275	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1	47340723	FBRKFAUSIOWETO-UHFFFAOYSA-N	403.504	1.624	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1	7284184	BGXDKYNPQBCRAN-UHFFFAOYSA-N	412.402	1.860	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c(OC)c1OC	35040665	OYEOTEXIDHPGMF-DHZHZOJOSA-N	419.502	1.801	10	40	HDCB	
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1[N+](=O)[O-]	408949357	HTLLOTBIJCAYEZ-WUXMJOGZSA-N	411.326	1.999	10	40	HDCB	
CNC(=O)c1cccc(NC(=O)COc2ccc(N3CCN(C(C)=O)CC3)cc2)c1	32745279	CZTBJIQVYODGQO-UHFFFAOYSA-N	410.474	1.732	10	40	HDCB	
CC(=O)N(C(C)=O)N1C(=O)/C(=C2/C(=O)N(C)c3ccc([N+](=O)[O-])cc32)SC1=S	15015782	KWXDDOUYXINZLV-SEYXRHQNSA-N	420.428	1.453	10	40	HDCB	
CCOc1ccc(N2CCN([C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	89991132	WJJJXUPMMZFPCK-SJLPKXTDSA-N	409.552	1.241	10	40	HDCB	
NC(=O)NCCCCCCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)OCO3)C1=O	9058718	VOAGDAAQLKQLKI-LCYFTJDESA-N	402.407	1.106	10	40	HDCB	biogenic
O=C(O)CN1C(=O)/C(=C\c2ccccc2OCC(=O)N2CCCC2)SC1=S	13058460	NMBFULSKCCPRIP-NTEUORMPSA-N	406.485	1.974	10	40	HDCB	
COc1ccc(CCN2C(=O)N=C(O)/C(=C/NC[C@H]3CCCO3)C2=O)cc1OC	103119781	YEDWGNBVTLBRSG-QAALXFNPSA-N	403.435	1.818	10	40	HDCB	
CCOC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F	11859291	HFPVHFKMWIGMJN-BREBYQMCSA-N	409.342	1.249	10	40	HDCB	
COc1ccc(CCN2C(=O)N=C(O)/C(=C/NC[C@@H]3CCCO3)C2=O)cc1OC	103119776	YEDWGNBVTLBRSG-UZFBZYOGSA-N	403.435	1.818	10	40	HDCB	
COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1	217018162	SQYNFCVFEHVQHZ-UHFFFAOYSA-N	417.531	1.845	10	40	HDCB	
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)c1	408964905	TWJIEDPCOGFXCA-LICLKQGHSA-N	409.467	1.999	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)cc1	6508638	LHAZRYBIUMXZBA-UHFFFAOYSA-N	409.895	1.958	10	40	HDCB	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	19848902	RJZPGXCJJLRMQE-YJXLLHPSSA-N	404.463	1.924	10	40	HDCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	575422798	CJMVRJSQBWAXFL-CVEARBPZSA-N	416.908	1.275	10	40	HDCB	
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC	575424994	WONRAIOUFRNEAU-FUHWJXTLSA-N	420.487	1.133	10	40	HDCB	
COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)NC(=O)N(C)C4=O)[C@H]3C2)cc1	9011937	ZOBGHPFZCBVDNT-XXBNENTESA-N	420.469	1.641	10	40	HDCB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)cc1	13944103	INTRPSYVRVQXSB-QPEQYQDCSA-N	424.481	1.880	10	40	HDCB	
COc1ccc([C@H](CC(=O)O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc12	20623685	INZVVERFLVZONR-INIZCTEOSA-N	411.414	1.888	10	40	HDCB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N(C)Cc1ccc(N2CCOCC2)cc1	10907556	BYSRRTOZVSFRLP-UHFFFAOYSA-N	409.494	1.361	10	40	HDCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	409052901	BJDJRANDWPWDEW-OQLLNIDSSA-N	411.326	1.725	10	40	HDCB	
CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)O1	643591	ATMDGOOPEVITFM-UHFFFAOYSA-N	404.404	1.409	10	40	HDCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1CN1C(=O)c2ccccc2C1=O	9327390	DOMHMGQJAMETPN-YBEGLDIGSA-N	419.393	1.583	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1	11615506	YFMSRKYSZKEKEL-UHFFFAOYSA-N	416.503	1.397	10	40	HDCB	
C[C@H]1CN[C@H](C)CN1C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O	4819760	MXTJRTHUUJUKEB-KGLIPLIRSA-N	407.470	1.689	10	40	HDCB	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1O	19848555	JBPCTPOQZMYGDS-GEYWLOKFSA-N	410.426	1.690	10	40	HDCB	
O=C1NC(=O)C(=Cc2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1	59488798	OEWGMJGXOGKKJE-UHFFFAOYSA-N	421.413	1.671	10	40	HDCB	
COc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc(C)cc(=O)n43)CC2)cc1	12236387	FQLFCEWQHMHAGG-INIZCTEOSA-N	400.504	1.946	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33543563	KIQIWISVYRPQMB-ALFJJAPYSA-N	412.489	1.454	10	40	HDCB	
C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(N)=O	108179797	RENZRDSLRZNPHW-BOPFTXTBSA-N	407.426	1.749	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	8994495	YOWBEDAQUKZGTA-QENILXLESA-N	424.525	1.323	10	40	HDCB	
COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)C(C(=O)OC)=C1C	408785238	VFZXLBFYWXHKOP-ATVHPVEESA-N	403.431	1.948	10	40	HDCB	
COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1	4620962	VYYZPGHLSMRHOV-RGEXLXHISA-N	407.426	1.771	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1	4499935	GRSWUMQOQHCWGH-ZHRRBRCNSA-N	414.506	1.845	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	6660378	UQGDQBYMMKVNTA-DQSJKYSDSA-N	408.526	1.703	10	40	HDCB	
COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)NC(=S)NC1=O	2749139	SAWXBOUBGWMQNT-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](C)C(=O)O)C2=O)cc1OC	8870121	VMFIUGSWWGWNOG-GMROUXNLSA-N	424.500	1.884	10	40	HDCB	
NC(=O)COc1ccc(/C=C2/SC(=S)N(CCN3CCOCC3)C2=O)cc1	96935909	VDGLBYUJBRTWMN-RVDMUPIBSA-N	407.517	1.084	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccccc3)CC2)cc1	9570093	JGQCXRJBJPMCLQ-UHFFFAOYSA-N	417.531	1.506	10	40	HDCB	
Cc1nc(S/C(=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C(=O)O)n[nH]1	409191250	FIESCJMRFDTALU-XNTDXEJSSA-N	404.452	1.991	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	409214735	YKAMAPMVLVNQAD-MDWZMJQESA-N	411.326	1.753	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C	575421646	KLKZLMZLTHXJPD-QZTJIDSGSA-N	410.517	1.239	10	40	HDCB	
C[C@H](OC(=O)c1ccc(N)cc1)C(=O)OCCOC(=O)[C@@H](C)Oc1ccc(N)cc1	2060993757	NAMWZNZGNXJTAC-KGLIPLIRSA-N	416.430	1.950	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S	5348021	XXIRZYOLGUKTOW-LAZWVFLGSA-N	414.530	1.515	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)O)N[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1	13555266	ZZRTYDXLUMXEMY-BDXSIMOUSA-N	424.409	1.472	10	40	HDCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NC[C@H]1CCCO1	17082346	JMRIRNQQECOEFY-PWDRBQJJSA-N	402.407	1.903	10	40	HDCB	
COc1cc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc(OC)c1OC	27533512	LERYHZSDWYSUJT-XYOKQWHBSA-N	419.502	1.801	10	40	HDCB	
CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1	53697261	UJPDGLPFHNLCCO-UHFFFAOYSA-N	410.517	1.405	10	40	HDCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1	408786329	PNUGFMKZXBVYQJ-FNTDYBJHSA-N	400.431	1.402	10	40	HDCB	
COc1ccccc1/C=C1/SC(=S)N(CC(=O)N[C@@H]2CSC[C@@H]2O)C1=O	9486080	DLLHUXSEOKCFML-JFPDNLAHSA-N	410.542	1.489	10	40	HDCB	
O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O	4102415	WNBVGSNESTZACV-LBPRGKRZSA-N	404.419	1.200	10	40	HDCB	biogenic,in-vitro
CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)SC1=S	3020697	FXPDYKLAJRHUAW-NFLUSIDLSA-N	421.594	1.743	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1	5346144	HWSQOPAFOSZINF-GJSJWPQCSA-N	414.530	1.516	10	40	HDCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1	13126100	NIJGYMNCBQYNEW-GDNBJRDFSA-N	400.416	1.221	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3CCC(Oc4cnccn4)CC3)CC2)cc1	19658139	FZPJAJUXDJVYKY-UHFFFAOYSA-N	411.506	1.677	10	40	HDCB	
Cc1nn(C)cc1/C=C1/SC(=S)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O	2732287	CSHSKCSWAOCWGB-OQLLNIDSSA-N	422.557	1.820	10	40	HDCB	
COc1ccc(N(CCC(N)=O)CC(=O)NCCc2ccc3c(c2)OCCO3)cc1	12824222	MFZLAVACDCYDHT-UHFFFAOYSA-N	413.474	1.507	10	40	HDCB	
COC(=O)c1ccc(Cl)cc1N/C=C1\C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C	13654929	JFIVWXLBNZSMNH-UGMNDJHYSA-N	411.867	1.828	10	40	HDCB	
O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	4703255	WIYRPSACFFMPBW-NTUHNPAUSA-N	410.338	1.545	10	40	HDCB	
CCN1/C(=c2/s/c(=C3/C(=O)NN=C3C)n(CC)c2=O)Sc2ccc(OC)cc21	28615405	ZIWSDOKIOVRPMN-CBSGOVTASA-N	416.528	1.293	10	40	HDCB	
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	408883810	QXVYPQYHVSPDSF-PBXDPIQXSA-N	414.458	1.663	10	40	HDCB	
CC1CCN(c2ccc([C@H](C)NC(=O)CCC3C(=O)NC(=O)NC3=O)cc2)CC1	100781845	BTWSWSGGSJKUEE-AWEZNQCLSA-N	400.479	1.863	10	40	HDCB	
NC(=O)COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	107916882	WTGKCFBPKPTUPB-SDQBBNPISA-N	416.777	1.574	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1	409004660	BAWZZPBZMVUVQZ-UHFFFAOYSA-N	409.398	1.771	10	40	HDCB	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)N1CCCC1	6351062	NLWBLURBNDTYHS-UHFFFAOYSA-N	415.446	1.520	10	40	HDCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)SC1=S	5374733	XCBPGQYGYYKEAR-OYGDSYQHSA-N	408.457	1.565	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)CC1	216944003	NQPTVCPXRPMGHT-UHFFFAOYSA-N	402.520	1.740	10	40	HDCB	
CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F	16844389	HFPVHFKMWIGMJN-CWSCBRNRSA-N	409.342	1.249	10	40	HDCB	
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	257347895	YLAWLPSTXRACLD-SIRPWMCASA-N	402.415	1.927	10	40	HDCB	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC(=O)O)c4ccccc34)[C@H]21	1616044657	OAVSTHSQAXYJJL-QFIPXVFZSA-N	418.453	1.989	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	8990680	JVHLORLJLFCMDR-NASPGAHYSA-N	412.514	1.688	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	5346267	XGWZHQUZUVGVAS-NJQKBMNKSA-N	400.528	1.376	10	40	HDCB	
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1cccc(F)c1	4829901	SNIGEWGATSDXKH-UHFFFAOYSA-N	409.421	1.863	10	40	HDCB	
CC(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	25666758	YLAWLPSTXRACLD-UHDSXZAQSA-N	402.415	1.927	10	40	HDCB	
O=C1OC[C@@H](COc2ccc(N(C[C@@H]3COC(=O)O3)C[C@@H]3COC(=O)O3)cc2)O1	149261806	AAWKZVNKVDGBLP-RBSFLKMASA-N	409.347	1.478	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NN1CCOCC1	2399610	UXHWMFCXLJMOIA-XNTDXEJSSA-N	421.500	1.370	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1	13575101	HMMAUQNXNMQUEE-CEXMDJMXSA-N	416.571	1.595	10	40	HDCB	
O=C(O)[C@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc(Br)cc1	16429106	PANYOJCCOOLVAX-LBPRGKRZSA-N	416.249	1.835	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)O)N[C@H](c4ccccc4O)[C@@H]3C2=O)cc1	9450711	ZZRTYDXLUMXEMY-TVFCKZIOSA-N	424.409	1.472	10	40	HDCB	
Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2c(O)c(O)ccc12	12895224	BOQVKKOXJFFZMT-KGLIPLIRSA-N	422.437	1.863	10	40	HDCB	biogenic
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1	16838421	IKYLOUATIAVNJX-HXUWFJFHSA-N	402.539	1.331	10	40	HDCB	
CCN(CC)CCOC(=O)c1ccc(N/C=C2\C(=O)NC(=S)N(CC)C2=O)cc1	19848346	QCTIAVXAVGGGFV-DTQAZKPQSA-N	418.519	1.744	10	40	HDCB	
CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350301	YIFPGTZKBWNFAM-QFIPXVFZSA-N	423.561	1.650	10	40	HDCB	
NC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21	107584199	BKNULSYARKDQRE-NTEUORMPSA-N	406.373	1.932	10	40	HDCB	
CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(N)=O	409199323	BZFRXFCOFYUXJJ-UHFFFAOYSA-N	405.476	1.328	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33527153	JENNURSIWWNZJG-MJWAUXSNSA-N	414.555	1.766	10	40	HDCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/NCCCn1ccnc1	19995658	TXUKCKQQBLZZTC-GXDHUFHOSA-N	418.251	1.792	10	40	HDCB	
Cc1c(C)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	79476746	CZJMABSBEOTCNW-HNNXBMFYSA-N	406.504	1.420	10	40	HDCB	biogenic
COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)cc1	409020774	TVMNUNWULWGELB-FOWTUZBSSA-N	413.455	1.956	10	40	HDCB	
O=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCC(=O)N1CCOCC1)c2[N+](=O)[O-]	9403424	NQOHXBCMHYAJOM-UHFFFAOYSA-N	424.365	1.386	10	40	HDCB	
Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1	22998792	YFTDZANGUTXANY-JOCHJYFZSA-N	424.545	1.867	10	40	HDCB	
CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)CC1	96247367	GXGRTZMQRDFBNY-RVDMUPIBSA-N	405.451	1.732	10	40	HDCB	
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C	575422066	LWNRUXDWSOKVEP-ROUUACIJSA-N	424.544	1.547	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	575425772	WGHJNNQRFNAQJJ-DLBZAZTESA-N	410.517	1.239	10	40	HDCB	
C[C@@H]1CN(c2ccc3c(c2)CN2CCC[C@@H]2C(=O)NCCOCCO3)C[C@@H](C)O1	643573211	OHYIGCSKTSNPKS-MBOZVWFJSA-N	403.523	1.790	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3sc(N(C)S(C)(=O)=O)nc3C)CC2)cc1	225883478	QHPFIRPHCHUIOM-UHFFFAOYSA-N	424.548	1.818	10	40	HDCB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1	95475779	WMLVGFGACXKGRC-UHFFFAOYSA-N	417.487	1.576	10	40	HDCB	
O=C1N=C(O)/C(=C/NCCN2CCNCC2)C(=O)N1c1cccc(C(F)(F)F)c1	102565783	WXNGUWJGXHGBFC-KAMYIIQDSA-N	411.384	1.507	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S)[C@@H]1CCS(=O)(=O)C1	5346143	HWSQOPAFOSZINF-VSXLWIIGSA-N	414.530	1.516	10	40	HDCB	
CN(C)C(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	7636139	MQVPRGRKPQNUNM-UHFFFAOYSA-N	414.483	1.951	10	40	HDCB	
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C	575422057	LWNRUXDWSOKVEP-MSOLQXFVSA-N	424.544	1.547	10	40	HDCB	
COc1ccc(N2CCN(C(=O)C3CCN(c4ncnc5[nH]cnc45)CC3)CC2)cc1	9059975	ROUSJWMHKAGLFE-UHFFFAOYSA-N	421.505	1.927	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)CC1	22594121	NHRJMFUEUBTSPA-FQEVSTJZSA-N	401.555	1.216	10	40	HDCB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S	33585554	XXIRZYOLGUKTOW-BOXMQNKESA-N	414.530	1.515	10	40	HDCB	
CCN1C(=O)C(=Cc2cccc(OC)c2O[C@H](C)C(=O)O)C(=O)N(CC)C1=S	409253263	ZIHNAWLFQGPFJC-LLVKDONJSA-N	406.460	1.926	10	40	HDCB	
CN1C(=O)C(=CNCCC2CCN(Cc3ccccc3)CC2)C(=O)N(C)C1=S	20623692	IFTQMBAVSWXNBT-UHFFFAOYSA-N	400.548	1.978	10	40	HDCB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCc2cc([N+](=O)[O-])ccc2O)c1	36654464	APPLDYUWAQZOIA-UHFFFAOYSA-N	421.431	1.488	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CSC[C@@H]3O)C2=O)cc1	54361046	JVMVQDJWPNFVLD-QNVQFBBUSA-N	410.542	1.489	10	40	HDCB	
O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(C[C@H](O)c2cccs2)nn1	390827330	GDHCKGJMQLCRQY-SFHVURJKSA-N	413.503	1.840	10	40	HDCB	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O	4580417	JBPCTPOQZMYGDS-DOWNOZBLSA-N	410.426	1.690	10	40	HDCB	
Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)no1	22733901	DZMGGVRJMPEYTR-GOSISDBHSA-N	413.478	1.104	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c(OC)c1	408963070	MFVRGMYDSPGIAQ-KPKJPENVSA-N	413.342	1.984	10	40	HDCB	
CS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2O)C1	9060563	XYMQAEZEUCXEIE-INIZCTEOSA-N	409.489	1.874	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(F)cc54)c(=O)n3C2)cc1	2441464	DZOGWZTXHLERRT-MSUUIHNZSA-N	410.430	1.263	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	13571574	KIQIWISVYRPQMB-BPLGCGBFSA-N	412.489	1.454	10	40	HDCB	
COC(=O)c1ccc(/C=C2/SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1	20648581	ALJVJNKDDJOREH-RVDMUPIBSA-N	419.528	1.448	10	40	HDCB	
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575425088	XFUOWWZUDFCQIA-MOPGFXCFSA-N	424.544	1.745	10	40	HDCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1	3067107	NPKSHIGHNZMMEZ-UHFFFAOYSA-N	402.457	1.314	10	40	HDCB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S	5348023	XXIRZYOLGUKTOW-ANVWZWGWSA-N	414.530	1.515	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COn3nnc4ccc(Cl)cc43)CC2)cc1	7370487	NMJDTQYQHYJQIP-UHFFFAOYSA-N	401.854	1.871	10	40	HDCB	
C/C(NN1CCN(C)CC1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)O	100430759	NKLYLVXPDSEESA-SFQUDFHCSA-N	414.491	1.500	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)O)c3)C2=O)cc1	409064377	GWPKWVOPSZAGBI-YBEGLDIGSA-N	424.365	1.603	10	40	HDCB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1NC(C)=O	257347502	JKBCJXZGNRPMFO-UHDSXZAQSA-N	402.415	1.927	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccc(C)c3)CC2)cc1	4323102	XIIQMYXXBLNSES-UHFFFAOYSA-N	417.531	1.885	10	40	HDCB	
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2n1	10165932	RDQOSNSYRDXYMF-UHFFFAOYSA-N	416.467	1.842	10	40	HDCB	
COC(=O)c1[nH]c2cc(OC)ccc2c1NC=C1C(=O)N(C)C(=S)N(C)C1=O	13625688	RDPDKMIKQJWTFT-UHFFFAOYSA-N	402.432	1.474	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	4581123	RJZPGXCJJLRMQE-VCAMNPENSA-N	404.463	1.924	10	40	HDCB	
C[C@@H]1CN(C(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)C[C@@H](C)O1	9403136	KBQUQCRHMRPBST-CHWSQXEVSA-N	422.437	1.837	10	40	HDCB	
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	408737777	XFNINJWTABFJNE-UHFFFAOYSA-N	402.453	1.677	10	40	HDCB	
COC(=O)c1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1	4357024	WXDNJUSWWNEKBP-LCFDYFRESA-N	409.441	1.992	10	40	HDCB	
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	108184862	SKUWVEXVAACGRO-COOUDCDJSA-N	411.370	1.997	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)cc1	5619193	JABKZYAOJHNCFU-UHFFFAOYSA-N	414.506	1.941	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@H](C(=O)O)[C@@H]3C2=O)cc1	35876518	ZZRTYDXLUMXEMY-MLHJIOFPSA-N	424.409	1.472	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1	7220034	QYTSBQFVURYVRX-UHFFFAOYSA-N	414.506	1.989	10	40	HDCB	
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1	1012888	XUMIDBHWHHBDQQ-GHRIWEEISA-N	417.487	1.418	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1	9703321	XHPABSQFPJVADN-UHFFFAOYSA-N	422.445	1.177	10	40	HDCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nn2c(C)nc3ccccc3c2=O)C1=O	408537342	ZZXAYYJILGJTGM-FOWTUZBSSA-N	417.425	1.978	10	40	HDCB	
COc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1	409377181	GPOCHYNHOPEQLG-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCN(C)C)C2=O)cc1OC	54361049	IMAJJUWUOBKXCJ-GDNBJRDFSA-N	409.533	1.583	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCC2)c2ccc3c(c2)CCN3C)CC1	22734199	VCWUFSVXPROPFJ-NRFANRHFSA-N	413.566	1.142	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	9576842	WZNJTIFEHRNSFA-NASPGAHYSA-N	414.530	1.564	10	40	HDCB	
CCN(CCO)C(=O)CN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S	4263415	QFYXIKPJROHWCQ-GDNBJRDFSA-N	410.517	1.746	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1	4896238	GOPFWQGIYIZWGX-UHFFFAOYSA-N	403.504	1.908	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1	9138122	KYFIQIPCRAOXDN-HXUWFJFHSA-N	402.539	1.475	10	40	HDCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NCC(OC)OC	17087288	QHTAXSOAFBBOGC-BOPFTXTBSA-N	406.395	1.343	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)CC2)cc1	223220531	LOADRXSLSMANHB-FQEVSTJZSA-N	417.531	1.977	10	40	HDCB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)n(C)c(=O)n3C)C1=O	408531152	NJLYRYONAZDRJB-SDNWHVSQSA-N	405.414	1.764	10	40	HDCB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)NC1=S	409208162	BNIUOZOMIFNUEQ-WTKPLQERSA-N	401.238	1.394	10	40	HDCB	
CN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)O)C(=O)N(C)C1=S	59140075	WAVCTWCAWTVMQC-UHFFFAOYSA-N	413.249	1.511	10	40	HDCB	
CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1O	409211610	MBUZRLRXFCSNBH-YHYXMXQVSA-N	415.265	1.784	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@@H](C(=O)O)[C@@H]3C2=O)cc1	102778884	ZZRTYDXLUMXEMY-BRSBDYLESA-N	424.409	1.472	10	40	HDCB	
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1	2366893	DJCQPMYITZZNPG-LCYFTJDESA-N	420.516	1.255	10	40	HDCB	
CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1	408755523	QPCQULYAAWHHAN-UHFFFAOYSA-N	409.398	1.852	10	40	HDCB	
CC(=O)[C@@]1(/N=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O	44201759	QVALLBLMUZACOI-XGIGFIBQSA-N	403.420	1.944	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)c3c(F)cccc3F)CC2)cc1	23134845	HITGGCDQRUQUIA-UHFFFAOYSA-N	414.416	1.907	10	40	HDCB	
CN1C(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)N(C)C1=S	408956565	ZGKRDXVCVRSCES-UHFFFAOYSA-N	414.281	1.477	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S)[C@@H]1CCS(=O)(=O)C1	5350472	NAWBVSTYFDZHMR-KAQJVSAMSA-N	414.530	1.516	10	40	HDCB	
CCNCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNCC)cc1C2=O	5760434	OWIKGBYLJUIGMT-UHFFFAOYSA-N	408.458	1.558	10	40	HDCB	
Cc1ccccc1N1C(=O)C(=CNNCCO)C(=O)N(c2ccccc2C)C1=S	6208486	QSQNIWMKDCGAOD-UHFFFAOYSA-N	410.499	1.939	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1	4499936	GRSWUMQOQHCWGH-AOMKIAJQSA-N	414.506	1.845	10	40	HDCB	
Cc1c(/C=C2/C(=O)NC(=O)N(C)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3	12664208	XRCKIUMZQDXNFP-YBEGLDIGSA-N	407.426	1.892	10	40	HDCB	biogenic
CN(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1	13769814	UDEZYVNOSFXTRS-PDGQHHTCSA-N	408.458	1.855	10	40	HDCB	
CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CCOCC3)C2=O)cc1	4174709	YGCYGKKZRGULDP-PTNGSMBKSA-N	407.517	1.650	10	40	HDCB	
C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	13646723	YXUCXRJUMDGLKK-QGZVFWFLSA-N	417.531	1.994	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	9420285	FDPNBOXCUBYBBE-WLRTZDKTSA-N	404.425	1.585	10	40	HDCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O	33536769	QPOONCZGFNAEQV-QPEQYQDCSA-N	401.806	1.674	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	33588918	SQVPWBOHUCNSKK-RFNPAYEOSA-N	424.569	1.922	10	40	HDCB	
CN(C)Cc1c(O)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O	936068979	VHEFULRTJCJADH-QFIPXVFZSA-N	407.426	1.457	10	40	HDCB	
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@@H]2C(=O)O)SC1=S	256055340	CMVLZVTYYYQYJH-CKXDQPNJSA-N	419.484	1.814	10	40	HDCB	
O=C(N1CCOCC1)N(Cc1cc[n+](C(=O)N2CCOCC2)cc1)C1CCCC1	6755767	MCPZGYKVKRDDMP-UHFFFAOYSA-N	403.503	1.471	10	40	HDCB	
COc1ccccc1NC(=O)COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	409369341	BCNZSUUEXNRSDT-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	9425720	QNDHRPCXPSVPTN-UHFFFAOYSA-N	416.240	1.899	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)NC2CCCC2)c2ccc3c(c2)CCN3C)CC1	22734202	VCWUFSVXPROPFJ-OAQYLSRUSA-N	413.566	1.142	10	40	HDCB	
COc1cc(N2CN=c3s/c(=C\c4ccc(C)o4)c(=O)n3C2)cc(OC)c1OC	2373021	FKCVUUBXZNXNGG-MFOYZWKCSA-N	415.471	1.721	10	40	HDCB	
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=S)Nc1ccccc1	9111545	WYRAPMJPTMATTR-XNTDXEJSSA-N	413.434	1.779	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	33542614	URJVUCLVSZVYMN-MFYHJKBNSA-N	424.569	1.923	10	40	HDCB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	47340724	JPWALZNPQDDEHO-UHFFFAOYSA-N	417.531	1.885	10	40	HDCB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc2nsnc12	19097006	MDSRGOWIGRIPFS-UHFFFAOYSA-N	424.529	1.693	10	40	HDCB	
COc1ccc(N2CCN(C(=O)NCC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	72405194	BCYXTHJJTZJNCK-UHFFFAOYSA-N	411.462	1.264	10	40	HDCB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nn3cnnc3)C2=O)c1C	408534355	QOAHAZIZASDAHX-BJMVGYQFSA-N	405.212	1.368	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCCCC3)C(=O)NC2=S)c1	19994640	CPIPHCZEMHKARK-FYWRMAATSA-N	418.519	1.411	10	40	HDCB	
COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	18276267	JFMQMZPASRNGLJ-HXUWFJFHSA-N	423.469	1.936	10	40	HDCB	
CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1)c1ccccc1	72344769	QKCCQHCUCUOIII-HNNXBMFYSA-N	420.473	1.800	10	40	HDCB	
COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)NC(=O)N(C)C4=O)[C@H]3C2)cc1	9011935	ZOBGHPFZCBVDNT-AUSIDOKSSA-N	420.469	1.641	10	40	HDCB	
COc1ccccc1N1C(=O)/C(=C\NCc2ccc3c(c2)OCO3)C(=O)NC1=S	5625679	AJXLCLDHGMNPAN-RAXLEYEMSA-N	411.439	1.845	10	40	HDCB	
CCOc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1	27530557	NBBKXMANKOWTTI-FOWTUZBSSA-N	420.560	1.565	10	40	HDCB	
CS(=O)(=O)N1CCN(C(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)CC1	29923866	OXEIHQKBGDCSHN-UHFFFAOYSA-N	421.441	1.442	10	40	HDCB	
O=C(O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1	409071493	RRLSNAIFKCFGBM-NVNXTCNLSA-N	411.326	1.725	10	40	HDCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N(C)C)ccc21	8963890	RYMYHSGLVLIQND-IBGZPJMESA-N	424.501	1.808	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@@H]2CSC[C@@H]2O)C1=O	54360882	DLLHUXSEOKCFML-OYPJRYJSSA-N	410.542	1.489	10	40	HDCB	
CCN1/C(=c2/o/c(=C3/SC(=S)N(C)C3=O)n(CC)c2=O)C=Cc2ccccc21	100505507	FUSGLEQMHZVOFQ-VNXILKCPSA-N	413.524	1.721	10	40	HDCB	
CCCC(=O)Oc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	1505840489	ZQFJEQZLWSEVQF-UHFFFAOYSA-N	411.208	1.913	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3cc(OC)ccc3C)[C@H](C(N)=O)C2)cc1	1848353993	AWQCEMAWLVDCOY-FQEVSTJZSA-N	412.490	1.627	10	40	HDCB	
COc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1	17052708	SCAGJWWUGVGQLY-INIZCTEOSA-N	420.473	1.957	10	40	HDCB	
Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)no1	22733904	DZMGGVRJMPEYTR-SFHVURJKSA-N	413.478	1.104	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1	687757	JGDUOPHPWDELFF-UHFFFAOYSA-N	409.552	1.938	10	40	HDCB	
COc1cc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc(I)c1O	9263229	JQGLGSRWBWZWOY-CLTKARDFSA-N	418.212	1.262	10	40	HDCB	
CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(=O)O)C1=O	16737387	FJHVHKCMQATUON-XFFZJAGNSA-N	404.473	1.801	10	40	HDCB	
COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1	2726931	SSDNYJMOGICCGC-UHFFFAOYSA-N	416.411	1.521	10	40	HDCB	
C[C@H]1CN(c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)C[C@@H](C)O1	643573213	OHYIGCSKTSNPKS-QKLQHJQFSA-N	403.523	1.790	10	40	HDCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nn3c(C)nc4ccccc4c3=O)C2=O)cc1	4739904	CKLMAWCVJGJPCC-WJDWOHSUSA-N	403.398	1.724	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	6267339	UGGHGGSDQUSSEE-UHFFFAOYSA-N	417.531	1.939	10	40	HDCB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	62825011	WKVXPEGTFLUIMD-KUMVTMCRSA-N	416.571	1.641	10	40	HDCB	
Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C=C1C(=O)NC(=O)NC1=O	408998775	SDPAMGDGIHTFIM-UHFFFAOYSA-N	400.307	1.055	10	40	HDCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NC[C@@H]1CCCO1	17082345	JMRIRNQQECOEFY-BRYHAGSVSA-N	402.407	1.903	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)oc(=O)n4C)C2=O)cc1	16364000	RORZDHNDWCYTCG-UVTDQMKNSA-N	408.370	1.719	10	40	HDCB	
COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)N1CCOCC1	409012445	KCSLXGQYCHYQMK-UHFFFAOYSA-N	405.403	1.152	10	40	HDCB	
CCOC(=O)COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC	409214828	YKSVOFMOMMGBPP-NTUHNPAUSA-N	411.457	1.923	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1	9253687	QZARJDVKCXBIOF-UVIKPUKZSA-N	416.571	1.643	10	40	HDCB	
C[C@H]1CN(C(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)C[C@@H](C)O1	12653073	KBQUQCRHMRPBST-BETUJISGSA-N	422.437	1.837	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(N)=O	408967322	UXMPBMZCEFHTKM-OQLLNIDSSA-N	409.398	1.534	10	40	HDCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCCOCCO)nc12	2339376	QWZQRKSHEJRHAN-RAXLEYEMSA-N	420.516	1.255	10	40	HDCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCC(=O)OC	6537326	KHQJFNHYGJCDBE-BJMVGYQFSA-N	412.851	1.547	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	8514553	BFYKMOZZAPONIA-VKRGWIQLSA-N	402.544	1.253	10	40	HDCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCC(=O)Nc2cccc(C)c2)c1	409046285	JTZPTQFDQFZQQK-UHFFFAOYSA-N	409.398	1.771	10	40	HDCB	
O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	9348675	RMBCEWPMTXZZCH-ZNSDBITHSA-N	422.553	1.747	10	40	HDCB	
CC(=O)NC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	25666752	YLAWLPSTXRACLD-BQJWPVKWSA-N	402.415	1.927	10	40	HDCB	
CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(O)c(O)c3)C(=O)N=C2S1	41085297	IUVFRROIASFEGE-SPHOJFBGSA-N	408.461	1.745	10	40	HDCB	
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@H]2C(=O)O)SC1=S	256055341	CMVLZVTYYYQYJH-GFAPJHNFSA-N	419.484	1.814	10	40	HDCB	
O=C1CN(c2ccc(CNC(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)cc2)CCN1	48247926	JGARPGMMRDAVJD-SFHVURJKSA-N	413.522	1.167	10	40	HDCB	
C[C@H](Oc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O)C(=O)O	409192883	FOIFHEQRAHLGFY-KYJZABPNSA-N	424.365	1.934	10	40	HDCB	
CCOc1ccc(N2CCN([C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	89991131	WJJJXUPMMZFPCK-FUHWJXTLSA-N	409.552	1.241	10	40	HDCB	
CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O	44201761	QVALLBLMUZACOI-MBOBHEEDSA-N	403.420	1.944	10	40	HDCB	
COc1ccc2c3c(n(CCS(N)(=O)=O)c(=O)c2c1OC)-c1ccccc1C3=O	604404409	GNJBMGSNAAPXQM-UHFFFAOYSA-N	414.439	1.519	10	40	HDCB	biogenic
CN(Cc1ccc(N(C)C)cc1)C(=O)CCNC1=NS(=O)(=O)c2ccccc21	12632087	LDVJTPWRFDNFQX-UHFFFAOYSA-N	400.504	1.840	10	40	HDCB	
NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1	409217197	AJNCWSGVSBPUTK-DHDCSXOGSA-N	410.342	1.125	10	40	HDCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCOCC2)o1	863725	BYQGCCZUWCOBPW-GXDHUFHOSA-N	411.370	1.511	10	40	HDCB	
CCOC(=O)COc1cc(Cl)c(C=C2C(=O)NC(=S)NC2=O)cc1OCC	2799772	SJGICSXKIDVHPX-UHFFFAOYSA-N	412.851	1.595	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1F	5000375	FGMADPOTURLJHF-UHFFFAOYSA-N	413.361	1.601	10	40	HDCB	
CN1CCN(C[C@@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)CC1	604418991	CSXZHSSXWMPEIH-MRXNPFEDSA-N	403.482	1.821	10	40	HDCB	
Cc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1	4057865	JPOHBVXGWQORGJ-QGZVFWFLSA-N	404.488	1.896	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC(=O)O)C2=O)cc1OC	5374970	VWXREYLTJPJRNR-MDWZMJQESA-N	410.473	1.496	10	40	HDCB	
Cc1cccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)c1	627720	MRFXQGMQWKPFLZ-DTQAZKPQSA-N	424.482	1.678	10	40	HDCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	4852156	ITNRZTOIGSEDBJ-GDNBJRDFSA-N	400.416	1.221	10	40	HDCB	
Cc1ccc(C)n1-c1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N=C1O)[C@@H]1CN(C)CCN21	20566890	BYMOYMOIOGVOJB-SFHVURJKSA-N	407.474	1.963	10	40	HDCB	
CN(c1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	10113386	QRKBRFPNLBJWBY-UHFFFAOYSA-N	403.504	1.849	10	40	HDCB	
COC(=O)c1c(NC=C2C(=O)NC(=S)NC2=O)sc(C(=O)OC(C)C)c1C	40476920	UNRDVDSFKJDBMG-UHFFFAOYSA-N	411.461	1.235	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@H](c4ccccc4O)[C@@H]3C2=O)cc1	102778889	ZZRTYDXLUMXEMY-XMTFNYHQSA-N	424.409	1.472	10	40	HDCB	
Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	575420454	ISDJTJZMFPAUTD-WDEREUQCSA-N	400.715	1.010	10	40	HDCB	
CCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S	5857794	ZXDOWFLSRPNBEV-ACCUITESSA-N	402.501	1.752	10	40	HDCB	
CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1	4174711	NBBKXMANKOWTTI-VBKFSLOCSA-N	420.560	1.565	10	40	HDCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1	13566773	JIRNJXRNKWBJIX-PTNGSMBKSA-N	405.414	1.764	10	40	HDCB	
C[C@@H](C(=O)NC1=NN(c2ccccc2)C(=O)C1)N1C(=O)c2ccccc2S1(=O)=O	4940834	BYVGMKOFZYMWQB-LBPRGKRZSA-N	412.427	1.086	10	40	HDCB	
CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OC	12854386	NNNLJIPRXCAGNK-UHFFFAOYSA-N	419.503	1.574	10	40	HDCB	
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1I	4713915	PIMVFONDJXQWQF-UHFFFAOYSA-N	400.172	1.734	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	13691834	NPZXQEQTWHNSPB-FQEVSTJZSA-N	411.458	1.300	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3nc(-c4cccs4)oc3=O)CC2)cc1	30971457	ZXCUBXHXTHMEGP-UHFFFAOYSA-N	400.460	1.922	10	40	HDCB	
CS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2O)C1	9060564	XYMQAEZEUCXEIE-MRXNPFEDSA-N	409.489	1.874	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	13139913	XIJJZKASKOJNGG-VPCSNGCSSA-N	422.503	1.631	10	40	HDCB	biogenic,in-vitro
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33527154	JENNURSIWWNZJG-ZDIKFAODSA-N	414.555	1.766	10	40	HDCB	
COc1ccc(N2CCN(CCCn3c(NN)nc4ccsc4c3=O)CC2)cc1	4767841	PLTWYBZCIGDWRD-UHFFFAOYSA-N	414.535	1.965	10	40	HDCB	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1N1C(=O)CCC1=O	224403420	OMWOHLCSTTZVQM-UHFFFAOYSA-N	404.400	1.878	10	40	HDCB	
COc1cccc([C@H]2N[C@@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	13139914	XIJJZKASKOJNGG-UJKGCTCZSA-N	422.503	1.631	10	40	HDCB	biogenic,in-vitro
O=C(O)CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S	36613132	BMHDKJSDABIFOA-JMUHATKESA-N	412.401	1.820	10	40	HDCB	
COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(N)=O	108976330	VDXSOTKXQSGHJW-ZSOIEALJSA-N	401.806	1.674	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)O	4723862	ZEKUJFGZJINHMU-NTEUORMPSA-N	412.423	1.990	10	40	HDCB	
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	409185133	JPTMQIFLECIFOA-YBEGLDIGSA-N	409.398	1.495	10	40	HDCB	
CCOc1ccc(N2CN=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3C2)cc1	9542322	KBVXVRVJSRZIOD-HNENSFHCSA-N	420.494	1.539	10	40	HDCB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1C	408587971	ATLLRUIZFDEQNR-VGOFMYFVSA-N	414.374	1.988	10	40	HDCB	
COc1cc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc(OC)c1OC	38154000	MFCPOAYMWYJMOX-IUXPMGMMSA-N	412.471	1.214	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc2c1OCO2	408946457	AHEPQSIUBNPGMV-UUILKARUSA-N	410.338	1.819	10	40	HDCB	
O=C1CN(c2ccc(CNC(=O)c3nc(N4CCCC4)ncc3Cl)cc2)CCN1	44522473	ILQXSYMYGYNQNH-UHFFFAOYSA-N	414.897	1.596	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccs3)CC2)cc1	4323109	WFXIYSRQJPJPPZ-UHFFFAOYSA-N	409.533	1.639	10	40	HDCB	
CCOc1ccc(OCCNC(=O)CN(CCC(N)=O)c2ccc(OC)cc2)cc1	8708241	VJVQLGGYMLANCJ-UHFFFAOYSA-N	415.490	1.971	10	40	HDCB	
O=C1OC[C@H](COc2ccc(N(C[C@H]3COC(=O)O3)C[C@H]3COC(=O)O3)cc2)O1	627276189	AAWKZVNKVDGBLP-KKUMJFAQSA-N	409.347	1.478	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccco3)CC2)cc1	11796554	NYDHJIZEUKGJMU-UHFFFAOYSA-N	407.492	1.560	10	40	HDCB	
COc1ccc(N(CC(=O)O)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1	34926452	SJGLEGHQJKJLGX-UHFFFAOYSA-N	402.447	1.962	10	40	HDCB	
CN1CCN(C[C@H](O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)CC1	604418990	CSXZHSSXWMPEIH-INIZCTEOSA-N	403.482	1.821	10	40	HDCB	
CN1C(=O)C(=Cc2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N(C)C1=O	8663738	KREZDXAZBFBYHN-UHFFFAOYSA-N	420.425	1.985	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3cnc4ccc([N+](=O)[O-])cc4c3=O)CC2)cc1	8826384	MNMZTRNSCGCKJS-UHFFFAOYSA-N	423.429	1.662	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1	23134842	JXUBDZVLCFLLGT-UHFFFAOYSA-N	422.445	1.358	10	40	HDCB	
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(C(=O)O)N[C@H]2c1ccc(O)cc1O	33713543	OJCKOGNRPLFIFF-DLRJPAPCSA-N	412.398	1.400	10	40	HDCB	
O=C1NC(=O)C(=Cc2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)C(=O)N1	408890280	QTLXEGMPGTZQQK-UHFFFAOYSA-N	417.355	1.112	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c(OC)c1OC	8821582	OYEOTEXIDHPGMF-FLIBITNWSA-N	419.502	1.801	10	40	HDCB	
Cn1c(N)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(=O)n(C)c1=O	17719578	NATXRYYJPJNDGJ-QZQOTICOSA-N	415.435	1.277	10	40	HDCB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC(C)(C)C)N3CCOCC3)ccc21	21887092	ONFWDMCKDMZGJP-LJQANCHMSA-N	402.539	1.473	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1	916679	DLCFALOZYZOIDA-UHFFFAOYSA-N	421.494	1.949	10	40	HDCB	
COCCCN1C(=O)NC(=O)/C(=C\NC[C@@H](CC(=O)O)c2ccc(Cl)cc2)C1=O	20623756	VCFFPLLZUVVTLQ-WDGDVPDHSA-N	423.853	1.487	10	40	HDCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCC(=O)O	59139774	ZHQBJXJJFWLJBX-UHFFFAOYSA-N	412.851	1.801	10	40	HDCB	
CN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1	217029423	ZRCKRIXSKMXVID-UHFFFAOYSA-N	404.492	1.966	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccc(F)c3)CC2)cc1	4323108	VOCFBTASXJYODM-UHFFFAOYSA-N	421.494	1.716	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2)c2ccc(N(C)C)cc2)CC1	22822581	YOGAPBACGXTLQO-OAQYLSRUSA-N	409.534	1.796	10	40	HDCB	
COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	408946734	AWQTUMUOHSOEEF-NTUHNPAUSA-N	411.326	1.999	10	40	HDCB	
Cc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	13671960	GKSYJNSASGCOEY-UHFFFAOYSA-N	417.531	1.914	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3nc(S(C)(=O)=O)ncc3Cl)CC2)cc1	16751846	MDJZGCONWNPTFH-UHFFFAOYSA-N	410.883	1.505	10	40	HDCB	
COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NC4CC4)co3)CC2)cc1	36357291	UVOFKQBSGDRQPA-UHFFFAOYSA-N	413.474	1.628	10	40	HDCB	
O=C1CN(c2ccc(CNC(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)cc2)CCN1	48247922	JGARPGMMRDAVJD-GOSISDBHSA-N	413.522	1.167	10	40	HDCB	
CCn1cc(/C=C2/SC(=S)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cn1	2730892	OPVFKQVFNUZBBN-OQLLNIDSSA-N	422.557	1.994	10	40	HDCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCCC2)cc1	4330708	QQUKETPNCYXFQT-FQEVSTJZSA-N	423.517	1.743	10	40	HDCB	
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C	575422065	LWNRUXDWSOKVEP-QZTJIDSGSA-N	424.544	1.547	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	33585010	LAPDSNKAOOKLGL-OZYJXZHSSA-N	410.542	1.533	10	40	HDCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(N)=O	4999334	VYEGAISMFISZQC-NTEUORMPSA-N	401.419	1.354	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3cccs3)CC2)cc1	6365573	DJPKQCZCFXLMCD-UHFFFAOYSA-N	417.487	1.379	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)NN3CCN(C)CC3)C2=O)cc1	33330321	KJNSZVPZYGVCFK-DTQAZKPQSA-N	420.560	1.565	10	40	HDCB	
COC(=O)[C@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	33661711	UYRQZMNSMIQQFO-GQVHDAKQSA-N	411.370	1.997	10	40	HDCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	409224229	JDNWZFAFDLRMAC-OQLLNIDSSA-N	410.342	1.125	10	40	HDCB	
O=C1c2ccccc2C(=O)c2c1c(C(=O)NCCN1CCOCC1)c1ccccn21	95472787	IUCFTGLRKIZWTR-UHFFFAOYSA-N	403.438	1.777	10	40	HDCB	
O=C(COc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1	866373	AOPZILCKEIPSCA-XUTLUUPISA-N	404.448	1.901	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccccc3F)CC2)cc1	5262151	IKLVMIZOTPINGB-OAHLLOKOSA-N	421.494	1.850	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	9253278	CHJGTWWHJNTCPL-BYTJASKLSA-N	414.555	1.765	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3c[nH]c(=O)n(Cc4ccco4)c3=O)CC2)cc1	77099838	WCTAWCPGQVXWPU-UHFFFAOYSA-N	410.430	1.149	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCOCC3)C2=O)cc1OC	27530633	MEQIQBBEGZXVPC-XNTDXEJSSA-N	408.501	1.764	10	40	HDCB	
Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1	4057877	YSNIWNDBSPWLQA-UHFFFAOYSA-N	410.430	1.113	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(F)cc3)CC2)cc1	5302281	LNQCTJSIPSAHNP-UHFFFAOYSA-N	421.494	1.716	10	40	HDCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCc3cccnc3)C2=O)cc1OC	5845361	PFECLHMPDMURHL-DTQAZKPQSA-N	410.430	1.393	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1nc(Cl)ncc1F	5675541	DJDAMKGWCFYRNL-UHFFFAOYSA-N	408.798	1.984	10	40	HDCB	
CCOC(=O)C1CCN(c2ncc(C=C3C(=O)N(C)C(=O)N(C)C3=O)s2)CC1	12859819	YYSIWNQVBWIXGW-UHFFFAOYSA-N	406.464	1.356	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	54360678	UQGDQBYMMKVNTA-JXJJBPLZSA-N	408.526	1.703	10	40	HDCB	
CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)CC1	96247368	QUKZJHKLQJNZMS-FOWTUZBSSA-N	401.488	1.902	10	40	HDCB	
CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O	5789804	MZTPBYQORQYVLB-KRWDZBQOSA-N	412.446	1.555	10	40	HDCB	biogenic
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	12428925	RTHMLNZCPJOROH-VGOFMYFVSA-N	410.338	1.545	10	40	HDCB	
O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(C[C@@H](O)c2cccs2)nn1	390827329	GDHCKGJMQLCRQY-GOSISDBHSA-N	413.503	1.840	10	40	HDCB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)[C@@H]1C(=O)c3ccccc3C1=N2	649816	HJNYKJOKPSQEHB-HOTGVXAUSA-N	403.394	1.574	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)cc1	5708493	RSIUEDQPRMYZSW-UHFFFAOYSA-N	411.458	1.317	10	40	HDCB	
O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33543763	GRNATHLCMCIJGP-QFNZTKGDSA-N	420.537	1.871	10	40	HDCB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-n2c(C)ccc2C)cc1	6589140	LOKKITWRRNKHJU-GOSISDBHSA-N	417.531	1.860	10	40	HDCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3)N3CCOCC3)ccc21	22733862	GBGFNLBPYFEFLR-QFIPXVFZSA-N	422.529	1.485	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@@H](C(=O)O)[C@H]3C2=O)cc1	102778892	ZZRTYDXLUMXEMY-WNRNVDISSA-N	424.409	1.472	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	33545090	DXFRUWXGEONVMX-PCRWRXJSSA-N	410.542	1.581	10	40	HDCB	
CCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1OCC(=O)OC	2333473	RIYMXXRRAPRVCW-LFIBNONCSA-N	406.460	1.940	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC1=S	9311769	QHVLCZOJMMRACO-MDWZMJQESA-N	409.445	1.717	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3)CC2)cc1	23233470	MAYYSNRCYNBXJU-UHFFFAOYSA-N	408.462	1.394	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C1=O	33545093	FQKLDCPBEFRUKU-UGMNDJHYSA-N	424.525	1.323	10	40	HDCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C\Nc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1	100478180	DQUXFDAIJWQFLM-RVDMUPIBSA-N	405.414	1.764	10	40	HDCB	
O=C(O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1	409067535	RETNHYOIFCRJQS-DHDCSXOGSA-N	411.326	1.725	10	40	HDCB	
COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(N)=O	6229837	VDXSOTKXQSGHJW-RIYZIHGNSA-N	401.806	1.674	10	40	HDCB	
O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O	1156163	JFXJLGZXFZYGEL-LFIBNONCSA-N	412.373	1.994	10	40	HDCB	
C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	12117816	VYNMRTLPRJZESW-QGZVFWFLSA-N	411.550	1.993	10	40	HDCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\Nc3ccccc3N)C2=O)cc1OC	5703506	NPHNKGAKVGXDID-WYMLVPIESA-N	410.430	1.903	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)c(OC)c1	54361055	USJJDBAYYYRWLC-YBEGLDIGSA-N	421.544	1.679	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1	13555271	ZZRTYDXLUMXEMY-VSZNYVQBSA-N	424.409	1.472	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(N)=O	408961576	NKXSQMLAJDQQKS-CXUHLZMHSA-N	423.425	1.843	10	40	HDCB	
O=C(O)CCN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	51330780	XWDMGPUFSRHYJZ-AUWJEWJLSA-N	418.452	1.975	10	40	HDCB	
COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	409010744	DKYHOPDUSPHCKO-GZTJUZNOSA-N	423.425	1.837	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3snc(C(=O)NC(C)C)c3N)CC2)cc1	62006834	BZBQRBCBPHEGPW-UHFFFAOYSA-N	403.508	1.835	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)/C(=C\NCCN3CCCCC3)C(=O)N=C2S)c1	102504481	CPIPHCZEMHKARK-SQFISAMPSA-N	418.519	1.822	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4ncnc5[nH]cnc45)C3)CC2)cc1	9059692	VIMJQLLVNAQKBB-MRXNPFEDSA-N	421.505	1.927	10	40	HDCB	
COC(=O)c1c(NC(=O)C[C@H]2SC(N3CCOCC3)=NC2=O)sc2c1CCC2	12391047	QBMYJSINVVBNEY-GFCCVEGCSA-N	423.516	1.682	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	33545459	WZNJTIFEHRNSFA-GJSJWPQCSA-N	414.530	1.564	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@H]3O)C2=O)cc1	54361047	JVMVQDJWPNFVLD-PETVBWCUSA-N	410.542	1.489	10	40	HDCB	
NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	409219925	WQBIZQGHHYCVHZ-RIYZIHGNSA-N	410.342	1.125	10	40	HDCB	
Cc1nnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3O)cc2)s1	104090629	RIQDSLDAAFAIQO-VXPUYCOJSA-N	407.441	1.723	10	40	HDCB	
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(N)=O)C(=O)O)C2=O)cc1	8870089	RAIIJIYJGPFQTK-OXBCTQFSSA-N	421.500	1.031	10	40	HDCB	
CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1	22999027	HOGRWEJRMXLQOX-OAQYLSRUSA-N	409.534	1.478	10	40	HDCB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C\Nc1ccc(Cn2cncn2)cc1	9060888	WYTWSHQNYLJYSZ-UNOMPAQXSA-N	416.441	1.943	10	40	HDCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1CN1C(=O)c2ccccc2C1=O	9137373	GSZVYGOMGGLKPT-UHFFFAOYSA-N	405.366	1.241	10	40	HDCB	
COc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	9571118	LWRYUPFHIQPYFX-UHFFFAOYSA-N	405.436	1.167	10	40	HDCB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S	36589990	XXIRZYOLGUKTOW-LBSFFPRJSA-N	414.530	1.515	10	40	HDCB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(N3CCOCC3)cc2)NC(=O)N[C@]1(O)C(F)(F)F	35023425	WXXDDGMKZINWGD-JJRVBVJISA-N	417.384	1.307	10	40	HDCB	
O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc3c(cc2O)OCO3)CC1	27493653	XPAQSOZHTYGURN-UHFFFAOYSA-N	412.414	1.906	10	40	HDCB	
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575426617	WXVSBSVTIJBZEB-IAGOWNOFSA-N	410.517	1.239	10	40	HDCB	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1ccc(Cn2cncn2)cc1	9305775	UMWBPNVKEBXYMC-ZDLGFXPLSA-N	402.414	1.901	10	40	HDCB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/NCCN1CCOCC1	100788971	LNBBVXKARDEVIR-SDNWHVSQSA-N	412.368	1.094	10	40	HDCB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=S)N(CC(=O)O)C1=O	13079739	GQPFFTYFFJUNDP-IUIMMGEKSA-N	415.518	1.145	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	33544719	ZLTCIXZGXNVGQT-AYYGCFCKSA-N	424.569	1.923	10	40	HDCB	
O=C(C1CC1)N(CCN1CCOCC1)C1CCN(c2ccc3c(c2)OCO3)CC1	19346163	YXMIRIYFSUEHIQ-UHFFFAOYSA-N	401.507	1.955	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O	33545092	FQKLDCPBEFRUKU-QENILXLESA-N	424.525	1.323	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)NCc3cccs3)CC2)cc1	56997788	RUUXOVPFUFZWIZ-UHFFFAOYSA-N	402.520	1.311	10	40	HDCB	
CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(N(C)C)cc3)CN21	22936695	OTWODJOEDQXANS-SXLOBPIMSA-N	401.555	1.088	10	40	HDCB	biogenic,in-vitro
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1O	20207245	HQDNKNWVPQJKIY-GDWDSQERSA-N	408.461	1.801	10	40	HDCB	
CCN1C(=O)C(=CNC[C@H](c2ccc(OC)cc2)N(C)C)C(=O)N(CC)C1=S	25436532	KPMPLIJHUWZHPA-QGZVFWFLSA-N	404.536	1.767	10	40	HDCB	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	36384066	DQOKYLMVPVMBPM-UHFFFAOYSA-N	410.518	1.711	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(N)=O	408963255	YLXPIDYJULFRQO-RIYZIHGNSA-N	413.361	1.365	10	40	HDCB	
CCc1n[nH]c(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C(=O)OC	48991618	DWDVBLXOAGVLDY-UHFFFAOYSA-N	408.480	1.278	10	40	HDCB	
COc1ccc(-n2nnnc2SCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1	8436817	KZKKASRETMZFJP-UHFFFAOYSA-N	423.458	1.630	10	40	HDCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1Br	9311650	XIYUUEGTIWLMPF-WEVVVXLNSA-N	413.249	1.257	10	40	HDCB	
CN1CCN(c2ccc(/C=C/c3nc(O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1	19804688	WKRPMJFFYWUCQE-DUXPYHPUSA-N	402.367	1.214	10	40	HDCB	biogenic,in-vitro
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1	409224430	KBQCKDQOMVXNLY-MHWRWJLKSA-N	423.381	1.004	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H]3CSC[C@H]3O)C2=O)cc1	36569479	JVMVQDJWPNFVLD-SBDSJIHDSA-N	410.542	1.489	10	40	HDCB	
C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)OCCOC(=O)[C@@H](C)Oc1ccc(N)cc1	2060993759	NAMWZNZGNXJTAC-ZIAGYGMSSA-N	416.430	1.950	10	40	HDCB	
NC(=O)C1(N2CCOCC2)CCN(Cc2ccc(N3CCCCC3)cc2F)CC1	19658187	LLLXXENTJKUZTK-UHFFFAOYSA-N	404.530	1.968	10	40	HDCB	
CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(c3cccc(OC)c3)C2=O)CC1	96254777	ATLHRWVPKDJTLI-FOWTUZBSSA-N	417.487	1.602	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1	6043766	WCLURMIWBTWINM-INIZCTEOSA-N	403.504	1.711	10	40	HDCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	20150485	LULWQHAMBIMVJO-ZFCANOHDSA-N	405.520	1.293	10	40	HDCB	
COc1ccc(N2CCN(Cc3c(O)occ(CN4CCOCC4)c3=O)CC2)cc1	101409957	ZWJSBYPFPSMQGD-UHFFFAOYSA-N	415.490	1.508	10	40	HDCB	
Cc1ccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)cc1	103682006	YROUIWVMKOCMRK-DTQAZKPQSA-N	424.482	1.678	10	40	HDCB	
COc1ccc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc1I	4723839	HOEODVLFWNDQMB-YVMONPNESA-N	402.213	1.556	10	40	HDCB	
CCOC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F	34909265	HFPVHFKMWIGMJN-GIPNMCIBSA-N	409.342	1.249	10	40	HDCB	
CN(C)c1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCCC4)N3C2)cc1	22936717	DEVQMOUKTGKQFI-TYPHKJRUSA-N	413.566	1.186	10	40	HDCB	biogenic,in-vitro
COc1ccc(N2CCN(CCCNC(=O)c3cc4c(=O)[nH]c(C)cn4n3)CC2)cc1	206635115	XPIWZOZSUOUEKB-UHFFFAOYSA-N	424.505	1.282	10	40	HDCB	
Cc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1	408752207	CDNKIRYVMKYWGA-UHFFFAOYSA-N	402.453	1.677	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccco4)cc(N)c3=O)CC2)cc1	12146673	NOTMSZVCLICMQQ-UHFFFAOYSA-N	409.446	1.443	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2)c2ccc(N(C)C)cc2)CC1	22822578	YOGAPBACGXTLQO-NRFANRHFSA-N	409.534	1.796	10	40	HDCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OC(C)=O	96193610	PBJLGYPPXUKQAZ-UHFFFAOYSA-N	413.249	1.687	10	40	HDCB	
CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\SC(=S)N(C)C1=O	101955427	HBISVEKMYDOZJX-IDLVQZBLSA-N	421.594	1.836	10	40	HDCB	
Cn1cc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(C)c1=O	216356174	AKGIPWYIVGYFHI-UHFFFAOYSA-N	412.880	1.662	10	40	HDCB	
CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3O)C2)c1	9517149	TVQHOPIDQNDAFU-MRXNPFEDSA-N	409.489	1.874	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)NCCc3ccccc3)CC2)cc1	23135251	GLKQCVDDNAYYNP-UHFFFAOYSA-N	421.505	1.741	10	40	HDCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C/N[C@H](CO)Cc3ccccc3)C2=O)cc1	20624176	LMADHOOQJBCEDG-LSPINASFSA-N	409.442	1.351	10	40	HDCB	
COc1ccc(N2C(=O)/C(=C\NCc3ccc4c(c3)OCO4)C(=O)NC2=S)cc1	5625631	DSVIYKHWWOWBKN-GDNBJRDFSA-N	411.439	1.845	10	40	HDCB	
COc1ccc(OC)c(/C=C2/SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)c1	20663583	WFKZEOVEPUTPSD-LFIBNONCSA-N	421.544	1.679	10	40	HDCB	
COc1ccc2cc(/C=C3\SC(=S)N(N4CCOCC4)C3=O)c(=O)[nH]c2c1	102738943	PWRHQGJNQXOJKT-DHDCSXOGSA-N	403.485	1.985	10	40	HDCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@@H](C(=O)O)[C@@H]3C2=O)cc1	102778887	ZZRTYDXLUMXEMY-BSDSXHPESA-N	424.409	1.472	10	40	HDCB	
COCCNc1cc(N2CCN(CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O	20588593	IIDPYGVTGDTQPK-UHFFFAOYSA-N	424.501	1.217	10	40	HDCB	
CCNC(=S)NCCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)[nH]c2ccccc12	13865175	HXDRDICGPDBLBO-UHFFFAOYSA-N	413.503	1.628	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC4CC4)o3)CC2)cc1	35597421	IBLHZBIUJQFCPC-UHFFFAOYSA-N	405.476	1.691	10	40	HDCB	
CCn1c(=O)[nH]c2c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)snc2c1=O	49409798	JUOKNJSYIUZKJH-UHFFFAOYSA-N	415.475	1.137	10	40	HDCB	
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c1	8964020	FWZVKWIZQZHVDW-OAQYLSRUSA-N	423.517	1.995	10	40	HDCB	
Cc1cc(CCNC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1	12775379	JBRJJRQCJYEGRD-ZHACJKMWSA-N	406.486	1.864	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCOCC3)C2=O)cc1OC	4263411	MEQIQBBEGZXVPC-GDNBJRDFSA-N	408.501	1.764	10	40	HDCB	
COc1cccc(N2C(=O)/C(=C\NCc3ccc4c(c3)OCO4)C(=O)NC2=S)c1	5926238	AFWVMOWGMMOVHR-GDNBJRDFSA-N	411.439	1.845	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	6660847	SQFXZLJHABZPEQ-BFTHVDOESA-N	412.489	1.454	10	40	HDCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCC2)N2CCOCC2)cc1	22998800	OJTXIMUHQIIVCP-HXUWFJFHSA-N	402.539	1.691	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3sc(NS(C)(=O)=O)nc3C)CC2)cc1	225878683	DMGSPJDNLMJNGB-UHFFFAOYSA-N	410.521	1.794	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCc3c[nH]cn3)C2=O)cc1	5208384	JMFRHDBKCZNRGO-NVNXTCNLSA-N	402.501	1.978	10	40	HDCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NC(C)C)c3ccco3)CC2)cc1	56946218	SGZLNJDCVYOGIU-IBGZPJMESA-N	414.506	1.792	10	40	HDCB	
Cc1cc(O)nc(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)NC2=O)n1	409090517	QZGISZVWKFPHRM-UHFFFAOYSA-N	417.428	1.464	10	40	HDCB	
COCCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21	5022346	OOPODMNZAQMABL-UHFFFAOYSA-N	412.446	1.228	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	6660319	QYDTYQOLWMHWHN-BFTHVDOESA-N	414.505	1.330	10	40	HDCB	
O=C(O)CCN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S	9419934	FFTGFRZQLLMVHZ-WLRTZDKTSA-N	404.425	1.933	10	40	HDCB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1	38176753	VESWUYPPQLTGGL-ZROIWOOFSA-N	420.834	1.566	10	40	HDCB	
CC(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	34722096	YLAWLPSTXRACLD-JSRQGNBESA-N	402.415	1.927	10	40	HDCB	
O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	13573403	GRNATHLCMCIJGP-BTRCSAGASA-N	420.537	1.871	10	40	HDCB	
COc1ccc2cc(/C=C3/SC(=S)N(N4CCOCC4)C3=O)c(=O)[nH]c2c1	13693021	PWRHQGJNQXOJKT-OQLLNIDSSA-N	403.485	1.985	10	40	HDCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(Sc2ncccn2)o1	409092574	XBWAVDGENUOJLM-UHFFFAOYSA-N	411.262	1.898	10	40	HDCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/NCCN1CCCCC1	2299753	HUTVWXBFTADYPO-NTCAYCPXSA-N	421.295	1.991	10	40	HDCB	
Cc1nnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3O)cc2)s1	17021127	RIQDSLDAAFAIQO-FMQUCBEESA-N	407.441	1.723	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	9348374	WKVXPEGTFLUIMD-RVHFJXANSA-N	416.571	1.641	10	40	HDCB	
COC(=O)c1ccc(Cl)cc1N/C=C1/C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C	101480660	JFIVWXLBNZSMNH-ZBQKXELDSA-N	411.867	1.828	10	40	HDCB	
COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c2ccccc21	409393701	SBADMMAXXAIMRJ-MHWRWJLKSA-N	404.382	1.876	10	40	HDCB	
CCN(CC)CCCN/C=C1\C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O	1854978	RQMMRCPOHHBEEF-FYWRMAATSA-N	404.467	1.492	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	8090188	UPIYBAVZPLZCBP-FQEVSTJZSA-N	412.442	1.727	10	40	HDCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N(C)C)ccc21	8963897	WNDVUCSITCIZHM-LJQANCHMSA-N	424.501	1.443	10	40	HDCB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCC3)N3CCOCC3)ccc21	21886973	SDUJAHRQRLHCPC-OAQYLSRUSA-N	414.550	1.617	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(-n4cnnn4)cc3)CC2)cc1	27976318	IGXAPBWHOGFFBZ-INIZCTEOSA-N	408.462	1.787	10	40	HDCB	
COc1ccc(N2C(=O)/C(=C/NCc3ccc4c(c3)OCO4)C(=O)NC2=S)cc1	101036685	DSVIYKHWWOWBKN-XNTDXEJSSA-N	411.439	1.845	10	40	HDCB	
CN(Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc12)[C@@H]1CCS(=O)(=O)C1	27167666	HAKKPTREZUBZFW-MRXNPFEDSA-N	418.515	1.637	10	40	HDCB	
CN1C(=O)C(=Cc2cnc(N3CCN(c4ccccc4)CC3)s2)C(=O)N(C)C1=O	1393754	VNDOYYSKZCPXKW-UHFFFAOYSA-N	411.487	1.904	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	8990679	JVHLORLJLFCMDR-KWJWQAOWSA-N	412.514	1.688	10	40	HDCB	
CN(C)c1ccc(/C=C(\C(=O)NCCCN2CCOCC2)n2ccccc2=O)cc1	20123610	DEIIMCDJGNPSGB-DYTRJAOYSA-N	410.518	1.751	10	40	HDCB	
Cc1ccc(C)n1-c1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N=C1O)[C@H]1CN(C)CCN21	18176815	BYMOYMOIOGVOJB-GOSISDBHSA-N	407.474	1.963	10	40	HDCB	
COc1cc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc(OC)c1O	27533515	QOAQBZMOJFLLFQ-YRNVUSSQSA-N	405.475	1.498	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	113833279	WHOOMNCEYDSFRQ-UHFFFAOYSA-N	416.411	1.521	10	40	HDCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	12496047	LULWQHAMBIMVJO-QCBUCWTNSA-N	405.520	1.293	10	40	HDCB	
COCCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cc1	28643212	QQFKZFXMVGCMLR-UHFFFAOYSA-N	405.520	1.950	10	40	HDCB	
COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCC(N)=O	13547133	XWSQEAKJTHJQJT-PWDRSIHYSA-N	408.501	1.940	10	40	HDCB	
CN(C)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1	2420765	UDEZYVNOSFXTRS-LDADJPATSA-N	408.458	1.855	10	40	HDCB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCCC3)ccc21	9135620	HPBMZVZLBZAWLH-PZJWPPBQSA-N	414.550	1.617	10	40	HDCB	
Cc1cccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)c1	3067176	KHDXCCJTHOMKGG-UHFFFAOYSA-N	416.484	1.623	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@@H]2CSC[C@H]2O)C1=O	54360884	DLLHUXSEOKCFML-NLPBANIMSA-N	410.542	1.489	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3CCN([C@H]4CCSC4)CC3)CC2)cc1	79025700	SORDAVCVMCIDPS-IBGZPJMESA-N	404.580	1.467	10	40	HDCB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1	4330470	KGWFPDRIEKACEN-LJQANCHMSA-N	412.490	1.897	10	40	HDCB	
CCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56945975	DEZVKECLDSNOAT-IBGZPJMESA-N	414.506	1.794	10	40	HDCB	
CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56946216	OHOBKQUIZQHSSM-GOSISDBHSA-N	400.479	1.404	10	40	HDCB	
CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1	225592846	LNKZRVRVGYGBRU-UHFFFAOYSA-N	411.509	1.202	10	40	HDCB	
CCOC(=O)c1cnc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N	97944951	QBLNUAVIIRTMDF-QZQOTICOSA-N	404.412	1.133	10	40	HDCB	
CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)NC1=S	4690509	OTIHWZPGVJIHKB-LFIBNONCSA-N	409.467	1.944	10	40	HDCB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccccc1	19818053	YNEWHQQBTHPRQB-VQTJNVASSA-N	422.485	1.834	10	40	HDCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc4c(c3)C(=O)NC4=O)C2=O)c(C)c1	408526415	BGRLWJBPUWJXON-OQLLNIDSSA-N	404.382	1.766	10	40	HDCB	
COc1ccccc1N1C(=O)/C(=C\NCCCN2CCOCC2)C(=O)N=C1S	102484930	MBTOVGDYVPDTQY-YPKPFQOOSA-N	404.492	1.050	10	40	HDCB	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)C)CC2)cc1	17113342	MARIEGUMXQROEZ-UHFFFAOYSA-N	412.494	1.415	10	40	HDCB	
COc1ccc([C@@H](CC(=O)O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc12	20623681	INZVVERFLVZONR-MRXNPFEDSA-N	411.414	1.888	10	40	HDCB	
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	96034845	OVEZMVONEJMGLZ-VNHYZAJKSA-N	400.505	1.172	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)CC1	216940146	HGILLYUSHKCRBP-UHFFFAOYSA-N	402.520	1.740	10	40	HDCB	
Cc1cc(O)n2ncc(C(=O)N3C[C@@H](c4ccccc4)[C@H]4[C@H]3CNCC[C@H]4O)c2n1	257224066	FAEKGBNIQFMZSU-XFKSJGNHSA-N	407.474	1.322	10	40	HDCB	
CCN(CC)c1cc2c(cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O)n(C)c(=O)n2C	408526554	CLGJRSFKJHYTGK-UHFFFAOYSA-N	414.466	1.069	10	40	HDCB	
O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	604381205	FQVUTGKROKKWKJ-GOSISDBHSA-N	411.477	1.943	10	40	HDCB	biogenic,in-vitro
Cc1cc(C(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1ccccn1	29187478	MSDYNPLFSANEJP-HOTGVXAUSA-N	420.535	1.658	10	40	HDCB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1C	408596422	ZAPSYZVFMKWULM-VGOFMYFVSA-N	414.374	1.988	10	40	HDCB	
COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2	95929233	QUKQQVRNGNTVQD-UHFFFAOYSA-N	409.416	1.949	10	40	HDCB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccccc1	19818056	YNEWHQQBTHPRQB-PMACEKPBSA-N	422.485	1.834	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1	57840698	YQEQPZULVVZSRY-UHFFFAOYSA-N	422.441	1.437	10	40	HDCB	
CN(CCO)c1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)cc1	72396685	FGQSBZPILDFEAE-HNNXBMFYSA-N	410.565	1.750	10	40	HDCB	
O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	36601537	GRNATHLCMCIJGP-QONQRSDHSA-N	420.537	1.871	10	40	HDCB	
CC(C)Nc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CC(=O)O)C1=O	26895282	FJHVHKCMQATUON-YRNVUSSQSA-N	404.473	1.801	10	40	HDCB	
Nc1ccc(OC(=O)COC(=O)CCC(=O)OCC(=O)Oc2ccc(N)cc2)cc1	217682945	YALFWZZETMSOGO-UHFFFAOYSA-N	416.386	1.229	10	40	HDCB	
NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	409223449	HTBWUACMUMRCQP-NTEUORMPSA-N	410.342	1.125	10	40	HDCB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC=C1C(=O)N(C)C(=S)N(C)C1=O	9306185	UMBOTLIFTUIYRT-UHFFFAOYSA-N	402.432	1.474	10	40	HDCB	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\N[C@@H](Cc1ccc(O)cc1)C(=O)O	20567577	YJGVMEPNWDRSLH-QZFKAFNDSA-N	411.439	1.309	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1	54285171	IIUGHRYLZWUZHX-UHFFFAOYSA-N	417.531	1.769	10	40	HDCB	
O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C/[C@@H]1C(=O)N(c2ccccc2)N=C1C(=O)O	3845636	SUNPFJQXTKZFCI-AYYGCFCKSA-N	418.365	1.504	10	40	HDCB	
CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc1	5333954	HNDVNEIPSCOXDS-SSZFMOIBSA-N	401.467	1.443	10	40	HDCB	
Cc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	13646486	YVIPPJMITKCROP-UHFFFAOYSA-N	417.531	1.914	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1	23134892	NRAXUNQQJQNODO-UHFFFAOYSA-N	410.453	1.697	10	40	HDCB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(N3CCCCC3)cc2OC)C1=O	408547866	ALMDMNRJNVQJIE-NTEUORMPSA-N	403.435	1.760	10	40	HDCB	
COc1cc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc(OC)c1OC	2331598	RWIBHRVLPNFJSG-IDUWFGFVSA-N	412.471	1.214	10	40	HDCB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5004702	IYBYLAJBTFZVDV-UJHHCITNSA-N	407.379	1.757	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	51330776	FDPNBOXCUBYBBE-ACAGNQJTSA-N	404.425	1.585	10	40	HDCB	
COc1cc(Br)cc([C@H]2NC(=O)c3ccccc3N2CC(N)=O)c1O	1615627145	DAQMTODICJMVPH-INIZCTEOSA-N	406.236	1.897	10	40	HDCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3)N3CCOCC3)ccc21	22734111	RZROPHSRVNORBM-NRFANRHFSA-N	408.502	1.807	10	40	HDCB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21	22734906	BRUNIDVQGFZYEP-GOSISDBHSA-N	413.478	1.185	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)cc1	2252805	QXCFFJPTTIHJHP-ZPHPHTNESA-N	420.494	1.741	10	40	HDCB	
Cn1c(N)c(/N=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(C)c1=O	17426531	ZGICVIYWKXQXOW-HNENSFHCSA-N	421.464	1.339	10	40	HDCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3N)cc2)n1	18068878	QOAAXULFSSJTQK-WCWDXBQESA-N	400.428	1.538	10	40	HDCB	
COc1ccc(N2CCN(C3=N[C@@H](CC(=O)Nc4ccccc4)C(=O)N3)CC2)cc1	13723004	YWNVUAFXPOFFHQ-IBGZPJMESA-N	407.474	1.700	10	40	HDCB	
O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCc1ccc2c(c1)OCO2	101034967	AVWBDTSGDBMBDL-OQLLNIDSSA-N	413.430	1.971	10	40	HDCB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O	408549751	YFADAPOBWVSIEN-MHWRWJLKSA-N	411.414	1.946	10	40	HDCB	
O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	514288847	FYMMGWQVXHTDAV-NHCUHLMSSA-N	407.514	1.467	10	40	HDCB	biogenic,in-vitro
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OC	41077899	QOWCOIAFKVFOAK-FPLKVGGASA-N	424.460	1.334	10	40	HDCB	
CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc21	408533571	SZGXEEPAULGBFB-UHFFFAOYSA-N	416.394	1.097	10	40	HDCB	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1	1428377	GMWSQAMYWBFCTF-UHFFFAOYSA-N	420.443	1.697	10	40	HDCB	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1	538480	UCFGDBYHRUNTLO-HSZRJFAPSA-N	421.453	1.847	10	40	HDCB	biogenic,in-vitro
CN1CCCc2cc([C@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCCC3)ccc21	244970245	HPBMZVZLBZAWLH-CTNGQTDRSA-N	414.550	1.617	10	40	HDCB	
Cc1nnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)[nH]c(=O)[nH]c3=O)cc2)s1	18159071	XIQMBQJBWQQINB-VHEBQXMUSA-N	408.425	1.022	10	40	HDCB	
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	33539886	CHJGTWWHJNTCPL-KUMVTMCRSA-N	414.555	1.765	10	40	HDCB	
CC(C)Nc1cc(N2CCN(CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O	20573106	JZVWKTITXCJMSR-UHFFFAOYSA-N	408.502	1.979	10	40	HDCB	
CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1)c1ccccc1	72344770	QKCCQHCUCUOIII-OAHLLOKOSA-N	420.473	1.800	10	40	HDCB	
COCCCN1C(=O)/C(=C/c2c(N(C)C)nc3ccccn3c2=O)SC1=S	16734057	FEQGXWQILYPWJA-QBFSEMIESA-N	404.517	1.998	10	40	HDCB	
CC(=O)N1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21	8821617	GPCONGMFCIEUNN-QXMHVHEDSA-N	412.470	1.039	10	40	HDCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(N)=O	409215172	XVCMFSCBDGQBEL-GDNBJRDFSA-N	409.398	1.616	10	40	HDCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1	13667895	KPVCYXZEAIANIH-UHFFFAOYSA-N	403.504	1.606	10	40	HDCB	
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC	575424995	WONRAIOUFRNEAU-SJLPKXTDSA-N	420.487	1.133	10	40	HDCB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	13590380	YVIFBUHKRIWXJW-ZROIWOOFSA-N	420.834	1.566	10	40	HDCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3O)cc2)n1	104090411	JRWJXACUBJIMLZ-FCQUAONHSA-N	401.412	1.661	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC1=S	9310329	MWJHHQLDTTZVHD-MDWZMJQESA-N	409.445	1.717	10	40	HDCB	
COc1cccc(N2C(=O)/C(=C/NCc3ccc4c(c3)OCO4)C(=O)NC2=S)c1	101090075	AFWVMOWGMMOVHR-XNTDXEJSSA-N	411.439	1.845	10	40	HDCB	
O=S1(=O)CCO[C@H]2CN(Cc3ccc(O)c(O)c3)C[C@H]2N1Cc1cccc(F)c1	1534645841	KDAJBGKJKIVDEE-XLIONFOSSA-N	422.478	1.652	10	40	HDCB	
CNS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1	4852158	GKLJKXWGIYGIKN-WJDWOHSUSA-N	414.443	1.482	10	40	HDCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3O)cc2)n1	17021112	JRWJXACUBJIMLZ-GHVJWSGMSA-N	401.412	1.661	10	40	HDCB	
CCOC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1	57478159	IYFGBAOORFEOAC-UHFFFAOYSA-N	408.480	1.116	10	40	HDCB	
COc1ccc(-n2nnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1	17052713	SCAGJWWUGVGQLY-MRXNPFEDSA-N	420.473	1.957	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	62825014	CHJGTWWHJNTCPL-RUJTVUFUSA-N	414.555	1.765	10	40	HDCB	
Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n(N)c1=O	6546502	YLDXGVRNJYSPTF-UHFFFAOYSA-N	413.459	1.772	10	40	HDCB	
CN(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	54284260	CVXPQNKHKONJJP-UHFFFAOYSA-N	403.504	1.460	10	40	HDCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C/N[C@@H](CO)Cc3ccccc3)C2=O)cc1	20624173	LMADHOOQJBCEDG-UEXNTNOUSA-N	409.442	1.351	10	40	HDCB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(C)=O	4565699	JKBCJXZGNRPMFO-DRRXZNNHSA-N	402.415	1.927	10	40	HDCB	
CCNc1nc(NCC)n2c(SCC(=O)NCCc3ccc(F)cc3)nnc2n1	40158924	HNVKTUOHKHKYCZ-UHFFFAOYSA-N	418.502	1.973	10	40	HDCB	
Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	4142281	OGHJAZSPZUUJID-OMASJSRASA-N	420.422	1.110	10	40	HDCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1	54361040	ALJVJNKDDJOREH-PTNGSMBKSA-N	419.528	1.448	10	40	HDCB	
CCN(CC)CCCN/C=C1/C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O	19990064	BMXCOBWOGFQFMN-SQFISAMPSA-N	420.535	1.657	10	40	HDCB	
COc1cc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)ccc1OCC(N)=O	9189389	QXMJSQQLJUTNIP-JYRVWZFOSA-N	410.473	1.625	10	40	HDCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1	56946226	RCFWBZHHDHEINY-LJQANCHMSA-N	412.490	1.546	10	40	HDCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N(C)C)ccc21	8963898	WNDVUCSITCIZHM-IBGZPJMESA-N	424.501	1.443	10	40	HDCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	409223660	HMYQAHWYRDYCTE-OVCLIPMQSA-N	410.342	1.125	10	40	HDCB	
O=C1NC(=O)C(=Cc2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)C(=O)N1	408766115	OZILABJIARRGQO-UHFFFAOYSA-N	417.355	1.112	10	40	HDCB	
Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)c1C	4738904	WDEANYRDWPMRGA-MHWRWJLKSA-N	409.467	1.999	10	40	HDCB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc21	12652806	CVGZYKKWZYUQCA-NYYWCZLTSA-N	408.417	1.071	10	40	HDCB	
NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1	409222980	FTEMDWIMXNTUMJ-NVNXTCNLSA-N	410.342	1.125	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1	35335142	SJHRQJYHHNCBBT-UHFFFAOYSA-N	415.494	1.103	10	40	HDCB	
O=C1N=C(S)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCCCN1CCOCC1	102540157	SXKDLRQMEORYNZ-VBKFSLOCSA-N	406.483	1.176	10	40	HDCB	
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CC(N)=O)C(=O)O)C2=O)cc1	8870090	RAIIJIYJGPFQTK-FMNNIJNLSA-N	421.500	1.031	10	40	HDCB	
Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1	22998794	YFTDZANGUTXANY-QFIPXVFZSA-N	424.545	1.867	10	40	HDCB	
COc1ccc(N(CCC(N)=O)CC(=O)NCC(=O)Nc2cccc(C)c2C)cc1	12522026	SVYMUDXWVDDJRF-UHFFFAOYSA-N	412.490	1.749	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](C)NC(=O)c3ccco3)CC2)cc1	39223275	IMFQUKCTRIWBFH-OAHLLOKOSA-N	415.446	1.299	10	40	HDCB	
COC(=O)c1[nH]c2cc(OC)ccc2c1N/C=C1/C(=O)NC(=S)N(C(C)C)C1=O	13629458	YMCOTKNAVSHFLN-WQLSENKSSA-N	416.459	1.911	10	40	HDCB	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/NC12CN3CN(CN(C3)C1)C2	101113004	OONQALVUQUPCLO-OMCISZLKSA-N	417.311	1.203	10	40	HDCB	
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408968390	YJXKBJSYCIKYSJ-UHFFFAOYSA-N	416.459	1.175	10	40	HDCB	
COc1ccc(N2CCN(C(=O)C[C@@H]3CSc4nc(C)cc(=O)n43)CC2)cc1	12236383	FQLFCEWQHMHAGG-MRXNPFEDSA-N	400.504	1.946	10	40	HDCB	
CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O	8660965	DLZGFVWDKVMOKT-ZXMBATIKSA-N	424.457	1.418	10	40	HDCB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	13575058	SQVPWBOHUCNSKK-LHVWTWQCSA-N	424.569	1.922	10	40	HDCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N2CCOCC2)cc1	22998819	ACXNAQUPPORICS-IBGZPJMESA-N	416.547	1.620	10	40	HDCB	
COc1cc(/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc(OC)c1OC	12274923	LERYHZSDWYSUJT-WQLSENKSSA-N	419.502	1.801	10	40	HDCB	
COc1ccc(NC(=O)N/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	408536765	AZCKITFNPCFEKP-WJDWOHSUSA-N	410.386	1.992	10	40	HDCB	
Cn1c(N)c(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(=O)n(C)c1=O	104090750	NATXRYYJPJNDGJ-MRCUWXFGSA-N	415.435	1.277	10	40	HDCB	
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	6660375	UQGDQBYMMKVNTA-MYKGNYMYSA-N	408.526	1.703	10	40	HDCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N(C)C)ccc21	8963877	YPEKXSUFCXIEDN-GOSISDBHSA-N	410.474	1.765	10	40	HDCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1O	3068599	WSXQBCPODGHUAX-UHFFFAOYSA-N	416.171	1.439	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1	58158774	XMJWECDWAJXFTO-UHFFFAOYSA-N	404.492	1.103	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	5345058	QAVKZOMHSFNHNQ-PCRWRXJSSA-N	408.526	1.705	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)CC1	216938789	IRPPDVZJACMYHD-UHFFFAOYSA-N	416.547	1.764	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1OC	20227382	APGRFCWLAZPGAY-WJDWOHSUSA-N	421.544	1.679	10	40	HDCB	
COC(=O)c1cc2ccccc2c(CN2CCN(S(=O)(=O)N(C)C)CC2)c1O	26648822	JTBSRMBRZLDYAD-UHFFFAOYSA-N	407.492	1.256	10	40	HDCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)SC1=S	5374732	XCBPGQYGYYKEAR-SERMCNLOSA-N	408.457	1.565	10	40	HDCB	
O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c1)OCO2	5626262	AVWBDTSGDBMBDL-DHDCSXOGSA-N	413.430	1.971	10	40	HDCB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1	4330472	KGWFPDRIEKACEN-IBGZPJMESA-N	412.490	1.897	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)cc1	8991948	JVMVQDJWPNFVLD-SNSDMREKSA-N	410.542	1.489	10	40	HDCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\N2CCOCC2)C1=O	408530950	JWAGKCOUJRYOLS-JLHYYAGUSA-N	408.252	1.810	10	40	HDCB	
COC(=O)Cc1c(C)c2cc(CNCCN3CCOCC3)c(O)c(C)c2oc1=O	20622893	JJPDLLYUCXJTLZ-UHFFFAOYSA-N	404.463	1.253	10	40	HDCB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	36593265	SQVPWBOHUCNSKK-ZVTCHVPKSA-N	424.569	1.922	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1	3555617	QUXAAHFZJWWXMJ-UHFFFAOYSA-N	400.479	1.599	10	40	HDCB	
O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	5249793	BIYKXUFMSOPFAO-FOWTUZBSSA-N	404.448	1.734	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3c(N)[nH]c(=O)[nH]c3=O)cc2)nc(C)n1	18068589	JEUWXUVCLNYZIZ-GHVJWSGMSA-N	416.423	1.268	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	54360613	QEKQOFZJXUIMHL-UFYWQVTDSA-N	424.525	1.854	10	40	HDCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(O)c(Br)c1	59426354	IWEMRLDXULCSJJ-UHFFFAOYSA-N	406.055	1.832	10	40	HDCB	
Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\NCCCN2CCOCC2)C1=O	20502631	OZOAEQNXFCIYHK-NTCAYCPXSA-N	406.870	1.427	10	40	HDCB	
CCn1c(=O)n(CC)c2cc(NC=C3C(=O)NC(=O)NC3=O)c(Br)cc21	408527540	DQIKUAVPSHRONK-UHFFFAOYSA-N	422.239	1.267	10	40	HDCB	
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575425089	XFUOWWZUDFCQIA-OALUTQOASA-N	424.544	1.745	10	40	HDCB	
CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C(=N)N21	20207085	MFLXELAYKGUGFE-WAVHHOPUSA-N	411.421	1.835	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NN2CCN(C)CC2)C1=O	4263399	FHIZIZNDGSCWHS-SSZFMOIBSA-N	420.560	1.565	10	40	HDCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NCCO)cc1	95470931	ZJWJNYPVBHGSFX-UYRXBGFRSA-N	414.487	1.984	10	40	HDCB	
COc1ccc(N2CCN(C3=NC(=O)C[C@H](C(=O)Nc4ccccc4)N3)CC2)cc1	4914870	WPIUUCZYLANQRH-LJQANCHMSA-N	407.474	1.700	10	40	HDCB	
CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC(=O)N1CCOCC1	40942137	YPELGFWNIHYEFU-XNTDXEJSSA-N	408.501	1.812	10	40	HDCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1C(=O)O	409044521	VQJISPIRWNXKBV-ZROIWOOFSA-N	411.326	1.968	10	40	HDCB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735241	KCLKQTQUSBXGBD-OAQYLSRUSA-N	415.582	1.246	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1	23134848	LYDMTHSXCIRBPQ-UHFFFAOYSA-N	414.416	1.907	10	40	HDCB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O	107807029	XAZCMLXDSYSFHL-LICLKQGHSA-N	411.414	1.946	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	575425773	WGHJNNQRFNAQJJ-IAGOWNOFSA-N	410.517	1.239	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)[C@H]3COc4ccccc4O3)CC2)cc1	8090190	UPIYBAVZPLZCBP-HXUWFJFHSA-N	412.442	1.727	10	40	HDCB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)NC1=S	6630139	OPEHOUVYKODUBB-XNTDXEJSSA-N	414.487	1.051	10	40	HDCB	
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)C2=O)cc1	8870078	PFHDAOJSFIKPNG-OXBCTQFSSA-N	421.500	1.031	10	40	HDCB	
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575425090	XFUOWWZUDFCQIA-RBUKOAKNSA-N	424.544	1.745	10	40	HDCB	
COc1ccc(N2CCCN(CC3CCN(C(=O)c4nonc4N)CC3)CC2)cc1	72338558	WMUSXSOCNQGEEV-UHFFFAOYSA-N	414.510	1.725	10	40	HDCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)CCO)cc1	6196339	JQWBSJDAEQTQFV-VBKFSLOCSA-N	415.427	1.031	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N[C@H]1CSC[C@H]1O	36569730	UXDGQDPPXXWJCH-VEYMCRPASA-N	424.525	1.209	10	40	HDCB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	62825010	WKVXPEGTFLUIMD-HCPXXLAASA-N	416.571	1.641	10	40	HDCB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1	11906370	KRPBIZHCDDPFCY-UHFFFAOYSA-N	410.429	1.283	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	33582621	YOWBEDAQUKZGTA-ACLQVGRQSA-N	424.525	1.323	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)CC2)cc1	12323040	SRYHAKHONPOOBW-UHFFFAOYSA-N	410.521	1.415	10	40	HDCB	
CCOc1ccc(N2CCN([C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1	89991134	WJJJXUPMMZFPCK-AEFFLSMTSA-N	409.552	1.241	10	40	HDCB	
Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(=O)n(-c2ccccc2)n1C	100791359	QZQXPZOXGBADOG-LFIBNONCSA-N	421.413	1.652	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33543247	XGWZHQUZUVGVAS-VKRGWIQLSA-N	400.528	1.376	10	40	HDCB	
CCOc1cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)ccc1OCC(=O)O	409217838	XHEIQODQKJNARG-QPEQYQDCSA-N	411.457	1.923	10	40	HDCB	
CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O	4565700	JKBCJXZGNRPMFO-ZHCJQAHYSA-N	402.415	1.927	10	40	HDCB	
Cc1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)n1-c1ccc2c(c1)OCCO2	29807890	KHJPFSAHQIWUJY-UHFFFAOYSA-N	424.457	1.680	10	40	HDCB	
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	4142253	OGHJAZSPZUUJID-CGSBWCHPSA-N	420.422	1.110	10	40	HDCB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCCCC3)cc2)C1	30856646	AEAHXCYVDGRWDJ-SFHVURJKSA-N	408.568	1.812	10	40	HDCB	
CCN(CC)CCN/C=C1/C(=O)N=C(S)N(c2cc(OC)ccc2OC)C1=O	102528308	CEZFXIYEBKAYHP-OWBHPGMISA-N	406.508	1.678	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)CC2)cc1	223220476	LOADRXSLSMANHB-HXUWFJFHSA-N	417.531	1.977	10	40	HDCB	
COc1cc(/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc(OC)c1O	9972485	QOAQBZMOJFLLFQ-XFFZJAGNSA-N	405.475	1.498	10	40	HDCB	
CCN(CC)c1ccc(CN(C)C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1	12606969	RXYKOZZRVAFQKB-UHFFFAOYSA-N	409.490	1.751	10	40	HDCB	
Cc1c(C)c2ccc(O)c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	79476742	CZJMABSBEOTCNW-OAHLLOKOSA-N	406.504	1.420	10	40	HDCB	biogenic
C[C@@H](Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1)C(=O)O	12381028	HSNFDVHQWJDGPX-SHLUWWQESA-N	424.365	1.934	10	40	HDCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(S(N)(=O)=O)cc1	100334440	REPFRJDEBJMEHB-MSVBSMQLSA-N	415.431	1.752	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S)[C@H]1CCS(=O)(=O)C1	13575104	HMMAUQNXNMQUEE-QVIVLVACSA-N	416.571	1.595	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	6660320	QYDTYQOLWMHWHN-BPLGCGBFSA-N	414.505	1.330	10	40	HDCB	
COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)Nc4ccncc4)n3)CC2)cc1	61719006	YNFXRBKESYMGNM-UHFFFAOYSA-N	420.473	1.612	10	40	HDCB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc21	15009340	CVGZYKKWZYUQCA-WCIBSUBMSA-N	408.417	1.071	10	40	HDCB	
CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F	34909260	HFPVHFKMWIGMJN-OUJBWJOFSA-N	409.342	1.249	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1	408597741	XTNQMCKFSOGEFG-OAHLLOKOSA-N	421.494	1.850	10	40	HDCB	
COc1cc(Br)cc([C@@H]2NC(=O)c3ccccc3N2CC(N)=O)c1O	1615627146	DAQMTODICJMVPH-MRXNPFEDSA-N	406.236	1.897	10	40	HDCB	
O=C(O)CCN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S	51330778	FFTGFRZQLLMVHZ-ACAGNQJTSA-N	404.425	1.933	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	9253786	URJVUCLVSZVYMN-MKRLJBPISA-N	424.569	1.923	10	40	HDCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)C(=O)NC3=O)C1=O	408539528	WYYUHRHOSQAPIR-XNTDXEJSSA-N	404.382	1.711	10	40	HDCB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	5004701	IYBYLAJBTFZVDV-WXQHOCMDSA-N	407.379	1.757	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	409140151	FBRCMVGYZWKODQ-UHFFFAOYSA-N	423.922	1.976	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1OC	27530640	APGRFCWLAZPGAY-LFIBNONCSA-N	421.544	1.679	10	40	HDCB	
CCc1cccc2c(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)cn(CC(N)=O)c12	409149697	NUGYWEMKWAMFIT-RQZCQDPDSA-N	420.425	1.944	10	40	HDCB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-n2c(C)ccc2C)cc1	6589141	LOKKITWRRNKHJU-SFHVURJKSA-N	417.531	1.860	10	40	HDCB	
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC	575424989	WONRAIOUFRNEAU-AEFFLSMTSA-N	420.487	1.133	10	40	HDCB	
CN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	12861306	OLZHOSMVHYABCE-CLFYSBASSA-N	405.764	1.690	10	40	HDCB	
COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1	96318674	ISICJZJHKFVIDX-LJQANCHMSA-N	423.469	1.921	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S	33585553	XXIRZYOLGUKTOW-BOSVEMQVSA-N	414.530	1.515	10	40	HDCB	
O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	514288844	FYMMGWQVXHTDAV-LEWJYISDSA-N	407.514	1.467	10	40	HDCB	biogenic,in-vitro
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4856717	LULWQHAMBIMVJO-NARAOEGZSA-N	405.520	1.293	10	40	HDCB	
CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2nncn2C)C(=O)N(C)C1=O	59488635	PIXXXLNIKHLRHW-UHFFFAOYSA-N	402.392	1.308	10	40	HDCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]1(O)C[C@H]3O[C@]1(C)OC	104189863	MUMBPBZURIYBJJ-BXXRTBDISA-N	412.394	1.993	10	40	HDCB	
CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)N1CCOCC1	409011691	HEHBMLRQOAWOAT-UHFFFAOYSA-N	419.430	1.542	10	40	HDCB	
O=C1N=C(S)N(CCC2=CCCCC2)C(=O)/C1=C\NCCCN1CCOCC1	103108744	CYJJBKDBLQVCGJ-ICFOKQHNSA-N	406.552	1.727	10	40	HDCB	
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCN(c2ccc3c(c2)OCO3)CC1	408547079	RUTBMTFVSMIZQG-VBKFSLOCSA-N	424.413	1.293	10	40	HDCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	575422819	CJMVRJSQBWAXFL-HZPDHXFCSA-N	416.908	1.275	10	40	HDCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(N)=O	408966247	ODQFJKVPWVRJLF-MHWRWJLKSA-N	423.425	1.924	10	40	HDCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(N2CCOCC2)o1	4837036	BYQGCCZUWCOBPW-UVTDQMKNSA-N	411.370	1.511	10	40	HDCB	
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)CC2)cc1	5262150	IKLVMIZOTPINGB-HNNXBMFYSA-N	421.494	1.850	10	40	HDCB	
CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56946214	OHOBKQUIZQHSSM-SFHVURJKSA-N	400.479	1.404	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)[C@@H](C(=O)N(C)C)C2)cc1	257298340	RLGQXGUYTKUCQA-QGZVFWFLSA-N	417.535	1.678	10	40	HDCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2cccs2)N2CCOCC2)cc1	22998816	ACXNAQUPPORICS-LJQANCHMSA-N	416.547	1.620	10	40	HDCB	
COc1ccc(N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1	19556598	QXPYNKKEXAFBSF-UHFFFAOYSA-N	408.462	1.781	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350309	LBHXNSCAHCELPV-OAQYLSRUSA-N	410.518	1.735	10	40	HDCB	
O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	9303047	GRNATHLCMCIJGP-ZNSDBITHSA-N	420.537	1.871	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	5350886	DXFRUWXGEONVMX-JFBXQDQPSA-N	410.542	1.581	10	40	HDCB	
O=C1NC(=O)C(=CNc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C(=O)N1	8512547	QJGDUXGPACDUOI-UHFFFAOYSA-N	412.855	1.176	10	40	HDCB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nccs3)cc2)CC1	32932242	PIBQHCFCKOCKDS-UHFFFAOYSA-N	412.562	1.810	10	40	HDCB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	408532928	RODZMRIQPKWJJV-UHFFFAOYSA-N	420.491	1.516	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	9348217	YOWBEDAQUKZGTA-UGMNDJHYSA-N	424.525	1.323	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NCCCN1CCOCC1	20226856	BFRBIOUKIHOTFN-FYWRMAATSA-N	409.533	1.709	10	40	HDCB	
COc1ccc(N2CCN(CCCNS(=O)(=O)N3CCC[C@H](C)C3)CC2)cc1	40086217	QACYBIURWZIQRO-SFHVURJKSA-N	410.584	1.774	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCN1CCOCC1	20226852	UZPQORUPHKQMER-SDNWHVSQSA-N	411.574	1.788	10	40	HDCB	
CCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	2344049	YPEZFPJUQUFZSZ-QBFSEMIESA-N	420.516	1.336	10	40	HDCB	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	25593700	VGYJWDMNIZLGHT-UHFFFAOYSA-N	410.518	1.711	10	40	HDCB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccco1	19818141	MVZVRFZXHYSXFJ-QZTJIDSGSA-N	412.446	1.427	10	40	HDCB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)[C@@H]1C(=O)c3ccccc3C1=N2	649818	HJNYKJOKPSQEHB-CVEARBPZSA-N	403.394	1.574	10	40	HDCB	
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1	850348	BTJIBMSPYCCFTA-LQTLECTNSA-N	418.475	1.992	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3cccs3)CC2)cc1	23135254	ZXUIKTKAJLQULF-UHFFFAOYSA-N	413.507	1.760	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3N)cc2)nc(C)n1	104090390	VBQNBAUWGLSJKJ-IZHYLOQSSA-N	414.455	1.846	10	40	HDCB	
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C	575421648	KLKZLMZLTHXJPD-ZWKOTPCHSA-N	410.517	1.239	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)cc1	54361045	JVMVQDJWPNFVLD-QWXIZGFTSA-N	410.542	1.489	10	40	HDCB	
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1	4672034	BTJIBMSPYCCFTA-HYHOCUEZSA-N	418.475	1.992	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O	4687098	WSXGKZNFMSEMLJ-TXXWUTRGSA-N	410.426	1.342	10	40	HDCB	
CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O	5867621	FRCIRTCKXOQGCB-LFIBNONCSA-N	412.446	1.276	10	40	HDCB	
O=C(O)CN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S	9310531	COTQQIYOVPVECZ-NTEUORMPSA-N	422.484	1.210	10	40	HDCB	
COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(N)=O	13547131	XWSQEAKJTHJQJT-IYVNWDGISA-N	408.501	1.940	10	40	HDCB	
O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	36601686	RMBCEWPMTXZZCH-QFNZTKGDSA-N	422.553	1.747	10	40	HDCB	
O=S1(=O)CCO[C@H]2CN(Cc3ccccc3O)C[C@H]2N1Cc1cccc(F)c1	1534645965	ZWOLHEAKQILPFD-QUCCMNQESA-N	406.479	1.946	10	40	HDCB	
CN1C(=O)C(=Cc2ccc(OCC(=O)O)c(Br)c2)C(=O)N(C)C1=S	9311467	PJRWCEZPEQUINA-UHFFFAOYSA-N	413.249	1.511	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	13575062	SQVPWBOHUCNSKK-GVQJTDQKSA-N	424.569	1.922	10	40	HDCB	
CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)NC1=S	6544010	OTIHWZPGVJIHKB-WJDWOHSUSA-N	409.467	1.944	10	40	HDCB	
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575426618	WXVSBSVTIJBZEB-IRXDYDNUSA-N	410.517	1.239	10	40	HDCB	
NC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br	33735716	XCOFGXFBQAYPKK-JYRVWZFOSA-N	416.231	1.775	10	40	HDCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1	13566769	DQUXFDAIJWQFLM-PTNGSMBKSA-N	405.414	1.764	10	40	HDCB	
O=C1c2ccccc2C(=O)c2c1c(C(=O)N1CCN(CCO)CC1)c1ccccn21	35327540	QKTGGUYSGVGCET-UHFFFAOYSA-N	403.438	1.465	10	40	HDCB	
Cc1ccc(-c2n[nH]c(SCC(=O)NCCN3C(=O)CSC3=S)n2)cc1	8507648	BWSSQDMIGFIKPF-UHFFFAOYSA-N	407.546	1.849	10	40	HDCB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NCCCN1CCOCC1	20393600	DOJBSSLZQABJNE-OBGWFSINSA-N	408.458	1.618	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	33542615	URJVUCLVSZVYMN-GWQWUEFDSA-N	424.569	1.923	10	40	HDCB	
COCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21	6287794	YTTFVZMETNQPNF-UHFFFAOYSA-N	414.487	1.003	10	40	HDCB	
CCc1cc(=O)oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(O)ccc12	95479441	LOYXUKIVSCXBOA-HNNXBMFYSA-N	406.504	1.366	10	40	HDCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC	993884	ANNQMAWKFKXQRY-UHFFFAOYSA-N	416.171	1.448	10	40	HDCB	
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	575422818	CJMVRJSQBWAXFL-HOTGVXAUSA-N	416.908	1.275	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2)c2ccc(N(C)C)cc2)CC1	22594111	VUGTYCXPIXAPNJ-QFIPXVFZSA-N	423.561	1.474	10	40	HDCB	
C[C@H]1CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)[C@@H](C)CN1	4819766	MXTJRTHUUJUKEB-KBPBESRZSA-N	407.470	1.689	10	40	HDCB	
O=C(O)CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S	36613131	BMHDKJSDABIFOA-KIFNTFBYSA-N	412.401	1.820	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)O	2976911	WIJIZQOTOUBYQI-NTUHNPAUSA-N	400.343	1.414	10	40	HDCB	
CC[C@@H](C)N1C(=O)/C(=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S	101036316	BIPCSNFJNAODGX-PKVLTRFUSA-N	413.503	1.822	10	40	HDCB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\N3CCN(C)CC3)C2=O)c1C	408533054	NZJUOLGRQGXFAX-JLHYYAGUSA-N	421.295	1.780	10	40	HDCB	
O=C1CN(c2ccc(CNC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)cc2)CCN1	32915690	JQWGJOQMAOLRBS-HXUWFJFHSA-N	420.513	1.330	10	40	HDCB	
CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(=O)O	4723938	JULLMLQJHYKRJI-UHFFFAOYSA-N	406.460	1.928	10	40	HDCB	
c1cc(CN2CCCN(c3ccc4c(c3)OCCO4)CC2)nc(N2CCOCC2)n1	72338386	QZAQOVBIBMPYQD-UHFFFAOYSA-N	411.506	1.797	10	40	HDCB	
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575426619	WXVSBSVTIJBZEB-SJORKVTESA-N	410.517	1.239	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	33544718	ZLTCIXZGXNVGQT-XDPMZMSMSA-N	424.569	1.923	10	40	HDCB	
CCOc1cc(I)cc(C=C2C(=O)NC(=S)NC2=O)c1	408878501	BNFQIILVGDEIEH-UHFFFAOYSA-N	402.213	1.604	10	40	HDCB	
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	409201203	KOJCWPDMRQGKOW-VBKFSLOCSA-N	405.476	1.322	10	40	HDCB	
CCOC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F	34909261	HFPVHFKMWIGMJN-GBIKHYSHSA-N	409.342	1.249	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)N=C(O)/C(=C/NCCCN3CCOCC3)C2=O)c1	103097292	WQFJUYAYCJAUFX-SQFISAMPSA-N	418.450	1.323	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	5350895	DXFRUWXGEONVMX-ODUNQGDFSA-N	410.542	1.581	10	40	HDCB	
CCOC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F	11859293	HFPVHFKMWIGMJN-NRUUGDAUSA-N	409.342	1.249	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S)[C@@H]1CCS(=O)(=O)C1	5346204	VLWMOKXMRJDOBV-CEXMDJMXSA-N	400.503	1.126	10	40	HDCB	
CCOC(=O)CCN/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	6594730	BKROYGYYUWROAH-FMIVXFBMSA-N	410.224	1.459	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1	5346205	VLWMOKXMRJDOBV-QVIVLVACSA-N	400.503	1.126	10	40	HDCB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CCCC3)N3CCOCC3)ccc21	21886975	SDUJAHRQRLHCPC-NRFANRHFSA-N	414.550	1.617	10	40	HDCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OS(=O)(=O)c2ccc(C)cc2)c1	408891102	LMQLLJIHNXKYKW-UHFFFAOYSA-N	416.411	1.521	10	40	HDCB	
CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350306	YIFPGTZKBWNFAM-JOCHJYFZSA-N	423.561	1.650	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	9253281	CHJGTWWHJNTCPL-RVHFJXANSA-N	414.555	1.765	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	13569765	WZNJTIFEHRNSFA-KWJWQAOWSA-N	414.530	1.564	10	40	HDCB	
CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	19848297	OWIJSTYTQSDOEI-UHFFFAOYSA-N	402.451	1.531	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33588822	SQFXZLJHABZPEQ-ALFJJAPYSA-N	412.489	1.454	10	40	HDCB	
COc1ccc(CN2[C@@H]3CN(Cc4ccccc4O)C[C@@H]3OCCS2(=O)=O)cc1	1534645914	SROPLRAHWRBDQI-CTNGQTDRSA-N	418.515	1.816	10	40	HDCB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)cc1C	1407315	VDMIYMDPEHWQMF-LICLKQGHSA-N	409.467	1.999	10	40	HDCB	
CSCC[C@@H](N/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O)C(=O)O	1868866	HLDOQWNOZOJFSL-JATZPVMKSA-N	413.908	1.768	10	40	HDCB	
O=C(CN1C(=O)CSC1=S)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1	218285410	WNSRHYLCPDEAJX-GFCCVEGCSA-N	404.473	1.522	10	40	HDCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(C(=O)N2CCOCC2)cc1	97944367	ZBWTYWJCJZVSGE-JXAWBTAJSA-N	420.425	1.738	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(c3cccc(F)c3)S(C)(=O)=O)CC2)cc1	802971	ZXGVSODRDZTYSO-UHFFFAOYSA-N	421.494	1.949	10	40	HDCB	
COC(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1	223856866	PCQLCXNDGMWBGV-UHFFFAOYSA-N	403.504	1.704	10	40	HDCB	
CC(C)c1ccc(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)cc1	102484804	YBBMEQLZHGIXRI-LGMDPLHJSA-N	402.520	1.775	10	40	HDCB	
COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)NCCN1C(=O)CSC1=S)CC2	5450737	OQVCWVIEXANSNU-GFCCVEGCSA-N	423.560	1.599	10	40	HDCB	
Cc1cccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	13647308	OVYVZIQAHNCHOQ-UHFFFAOYSA-N	417.531	1.914	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1	35392507	XGKXQTOMWZSTBL-QFIPXVFZSA-N	424.545	1.731	10	40	HDCB	
CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)s1	224886328	IBKAOCRAAOPANF-UHFFFAOYSA-N	411.509	1.406	10	40	HDCB	
CCOC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	33551673	LJZXXNZBPBMPEQ-PTNGSMBKSA-N	411.370	1.998	10	40	HDCB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(C=O)cc(OC)c3O)CC2)cc1	1738810422	IITWCQPWAYIGDF-UHFFFAOYSA-N	420.487	1.728	10	40	HDCB	
CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	1090800	YDBPVMPIZYDZCL-UHFFFAOYSA-N	416.171	1.448	10	40	HDCB	
O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(I)o1	409239294	MNHAILPBUFMWPR-UXBLZVDNSA-N	409.139	1.946	10	40	HDCB	
O=C1CN(c2ccc(CNC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)cc2)CCN1	32915689	JQWGJOQMAOLRBS-FQEVSTJZSA-N	420.513	1.330	10	40	HDCB	
COC(=O)COc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139543	HRVFWEZMDIBCSM-UHFFFAOYSA-N	412.851	1.499	10	40	HDCB	
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	4703021	OZDMVEDVSJAEFH-FNTDYBJHSA-N	400.431	1.321	10	40	HDCB	
CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OCC)c1C	17297266	JEOHBPZRQRULSO-UHFFFAOYSA-N	411.461	1.237	10	40	HDCB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	33583654	WKVXPEGTFLUIMD-GBKBBYRWSA-N	416.571	1.641	10	40	HDCB	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H]2CSC[C@@H]2O)C1=O	54360883	DLLHUXSEOKCFML-OSQPMKLMSA-N	410.542	1.489	10	40	HDCB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc(N2CCOCC2)cc1	10907908	YMKPEAWXSTZJJU-UHFFFAOYSA-N	419.503	1.451	10	40	HDCB	
CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1	8964022	UEBBUTQWMUIINY-OAQYLSRUSA-N	423.517	1.995	10	40	HDCB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=S)N(CC(=O)O)C1=O	13079738	GQPFFTYFFJUNDP-CGYDICSFSA-N	415.518	1.145	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1	225978082	YGGFUCRLQXONRA-UHFFFAOYSA-N	417.531	1.982	10	40	HDCB	
CC(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1	13057041	ZFBUJGGCTIRWIP-UHFFFAOYSA-N	418.519	1.088	10	40	HDCB	
CCN(CC)CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(CC)C2=O)cc1	100116780	QCTIAVXAVGGGFV-SSZFMOIBSA-N	418.519	1.744	10	40	HDCB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC=C1C(=O)NC(=O)NC1=O	8485252	ZZPJJQADGGCUPF-UHFFFAOYSA-N	406.464	1.302	10	40	HDCB	
COC(=O)c1ccc(Cl)cc1N/C=C1/C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C	101480662	JFIVWXLBNZSMNH-ACLQVGRQSA-N	411.867	1.828	10	40	HDCB	
CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCO)c4ccccc34)[C@H]21	1616044673	PSDKTKJDWGBIAQ-QFIPXVFZSA-N	404.470	1.897	10	40	HDCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)O	35351241	HFKYXDDSTIDGLY-QPEQYQDCSA-N	413.342	1.528	10	40	HDCB	
COc1cccc([C@H]2N[C@@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	4581120	XIJJZKASKOJNGG-IGMJJTELSA-N	422.503	1.631	10	40	HDCB	biogenic,in-vitro
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	5004703	IYBYLAJBTFZVDV-FDPKGLCPSA-N	407.379	1.757	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	5345055	QAVKZOMHSFNHNQ-LFGHMXSPSA-N	408.526	1.705	10	40	HDCB	
CCOC(=O)C(=[N+]=[N-])C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br	5457434	DYRFIMHLBIHGHC-UHFFFAOYSA-N	406.196	1.167	10	40	HDCB	
COC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	106744639	QZSICQXZMCBPDW-ZROIWOOFSA-N	407.404	1.641	10	40	HDCB	
CCN1C(=O)C(=Cc2cccc(OC)c2O[C@@H](C)C(=O)O)C(=O)N(CC)C1=S	409253523	ZIHNAWLFQGPFJC-NSHDSACASA-N	406.460	1.926	10	40	HDCB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O	408548368	GYGXXIKYMHWXJG-LICLKQGHSA-N	411.414	1.946	10	40	HDCB	
CCN1CCN(c2ccc(CNC(=O)c3ccc(S(C)(=O)=O)nc3)cc2F)CC1	1125976428	YAWKLGUCOKZXQA-UHFFFAOYSA-N	420.510	1.696	10	40	HDCB	
COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3O)N[C@](C)(C(=O)O)[C@@H]2C1=O	4594036	OJCKOGNRPLFIFF-IAGYGMIVSA-N	412.398	1.400	10	40	HDCB	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Oc1nc(Cl)ncc1F	5880364	FBHKFTDLGIFOOQ-UHFFFAOYSA-N	408.798	1.984	10	40	HDCB	
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NN3CCN(C)CC3)C2=O)cc1	2228262	IEHLVONPMNGRQP-SSZFMOIBSA-N	404.561	1.865	10	40	HDCB	
Cc1cc(C)nc(NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	3308704	IZRRWUSYUIWXGM-UHFFFAOYSA-N	422.536	1.428	10	40	HDCB	
O=C(O)CCNC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1	19079936	KWHYMXJQORVHJF-UHFFFAOYSA-N	406.445	1.697	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)N(C)c5ccc(C)cc54)c(=O)n3C2)cc1	2251732	WBAMXNXVSPFSFU-HNENSFHCSA-N	420.494	1.457	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)CCn3c(C)csc3=O)CC2)cc1	7737158	FPEWVQCZXPUICP-UHFFFAOYSA-N	419.503	1.509	10	40	HDCB	
C[C@@H]1CN(c2ccc3c(c2)CN2CCC[C@H]2C(=O)NCCOCCO3)C[C@@H](C)O1	643573206	OHYIGCSKTSNPKS-HLIPFELVSA-N	403.523	1.790	10	40	HDCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N(C)C)cc1	5340311	DLVPVFOEGYGHPI-GOSISDBHSA-N	412.490	1.517	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(OC)cc54)c(=O)n3C2)cc1	2223044	PQYLQIPNJCZXIP-ZCXUNETKSA-N	422.466	1.133	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	5347710	LAPDSNKAOOKLGL-CKXDQPNJSA-N	410.542	1.533	10	40	HDCB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OC	7468781	BWDFETDMDQLJGM-UHFFFAOYSA-N	419.503	1.574	10	40	HDCB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1	101083146	NSJVKVBOFWCDRD-UHFFFAOYSA-N	406.464	1.302	10	40	HDCB	
NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	409226586	VBRQHUQXEDFQEM-RIYZIHGNSA-N	415.789	1.576	10	40	HDCB	
O=C1c2c(O)ccc(N3CCOCC3)c2C(=O)c2c(N3CCOCC3)ccc(O)c21	4830834	UMSXAPJZHXRRJB-UHFFFAOYSA-N	410.426	1.546	10	40	HDCB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	36593263	SQVPWBOHUCNSKK-QNGDKKGPSA-N	424.569	1.922	10	40	HDCB	
C[C@H](Oc1ccc(N)cc1)C(=O)OCCOC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1	2060993758	NAMWZNZGNXJTAC-UONOGXRCSA-N	416.430	1.950	10	40	HDCB	
Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	4142231	OGHJAZSPZUUJID-FDUSRNQMSA-N	420.422	1.110	10	40	HDCB	
CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/NCCN1CCN(C(C)=O)CC1	96602833	GBZPTSIPTJAIBC-XDJHFCHBSA-N	401.486	1.966	10	40	HDCB	
COc1ccc(C(=O)OCCN(C)S(=O)(=O)N(C)C)cc1-n1c(C)ccc1C	97230543	RKOFUFQWWSLPAO-UHFFFAOYSA-N	409.508	1.998	10	40	HDCB	
COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(N)=O	409263037	LIILAYOFADVEFV-ZROIWOOFSA-N	411.439	1.391	10	40	HDCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl	409226762	WQRVKCVMPTVHOX-NTUHNPAUSA-N	415.789	1.576	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1	9138125	KYFIQIPCRAOXDN-FQEVSTJZSA-N	402.539	1.475	10	40	HDCB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	35144993	SXPGBEHHBVFJCH-WJDWOHSUSA-N	411.370	1.998	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1	35310475	MKJALFONUFPNAG-UHFFFAOYSA-N	421.501	1.712	10	40	HDCB	
CNS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	6792518	ZAEQFOMGVILKTP-PTNGSMBKSA-N	400.416	1.174	10	40	HDCB	
CN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	33585011	LAPDSNKAOOKLGL-FYQHACEVSA-N	410.542	1.533	10	40	HDCB	
CNS(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1	225415768	XYZXRNBIGVAJRC-UHFFFAOYSA-N	402.520	1.277	10	40	HDCB	
COc1ccc(N2CCN(CCCNS(=O)(=O)N3CCC[C@@H](C)C3)CC2)cc1	40086216	QACYBIURWZIQRO-GOSISDBHSA-N	410.584	1.774	10	40	HDCB	
CN(C)c1ccc(CN(C)S(=O)(=O)CCn2nnc(-c3ccccc3)n2)cc1	10514378	YOTTURAEPPCQOJ-UHFFFAOYSA-N	400.508	1.868	10	40	HDCB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC)c(O)ccc3nc2-1	34036070	ZWUJOGCYOWLZFL-QFIPXVFZSA-N	407.426	1.505	10	40	HDCB	in-vitro
S=C(NNc1nc(N2CCCC2)nc(N2CCOCC2)n1)Nc1ccccc1	408725647	NCGYDHNUPOHQLZ-UHFFFAOYSA-N	400.512	1.622	10	40	HDCB	
CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc3nsnc23)c1	19079774	BHALTXRQAUPJRC-UHFFFAOYSA-N	414.490	1.448	10	40	HDCB	
CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1C	408600637	BNEQFPSJTRKTNF-UHFFFAOYSA-N	403.504	1.874	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	408739926	GSOVXKYUNQVKJJ-NTUHNPAUSA-N	413.342	1.984	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3c(=O)n(C)c(=O)c4sccc43)CC2)cc1	57426472	BCVDVNLWKNIOSW-UHFFFAOYSA-N	414.487	1.119	10	40	HDCB	
CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O	5025253	AQTIOANXHLOZDH-UHFFFAOYSA-N	409.486	1.938	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)c(Br)c1O	997865	UZWXGPTYKXQYFP-UHFFFAOYSA-N	420.013	1.675	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	33582623	YOWBEDAQUKZGTA-ZBQKXELDSA-N	424.525	1.323	10	40	HDCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])c(O)cc1O	408854990	LMTMNUMRJPHTII-XCVCLJGOSA-N	413.298	1.401	10	40	HDCB	
CCN1C(=O)C(=Cc2ccc(O[C@H](C)C(=O)O)c(OC)c2)C(=O)N(CC)C1=S	409019447	JGJYYAMQMHERRF-LLVKDONJSA-N	406.460	1.926	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)CN3CCCCCC3=O)CC2)cc1	5540193	JNAVPRGKSOPWRF-UHFFFAOYSA-N	403.479	1.290	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCN(C)C)C2=O)cc1OC	13691593	IMAJJUWUOBKXCJ-XNTDXEJSSA-N	409.533	1.583	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N[C@H]1CSC[C@@H]1O	36569728	UXDGQDPPXXWJCH-LGOSECQCSA-N	424.525	1.209	10	40	HDCB	
CN1C(=O)/C(=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21	2451253	DNTNVUFHTFVOQF-LRZCVGBLSA-N	406.441	1.552	10	40	HDCB	
CN1C(=O)C(=Cc2cc(I)c(O)cc2O)C(=O)N(C)C1=S	59139217	WTYOGEPMTJZHIJ-UHFFFAOYSA-N	418.212	1.301	10	40	HDCB	
COc1cccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O	4687099	WSXGKZNFMSEMLJ-NRVIRDBHSA-N	410.426	1.342	10	40	HDCB	
Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc2c(c1)OCCO2	5897546	DCAJVWLFNJCBRP-UHFFFAOYSA-N	411.414	1.857	10	40	HDCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)N1CCCC1	6625603	JTRMUQDOYZEMQG-UHFFFAOYSA-N	401.419	1.130	10	40	HDCB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccco1	19818144	MVZVRFZXHYSXFJ-MSOLQXFVSA-N	412.446	1.427	10	40	HDCB	
Cc1nnc(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2[N+](=O)[O-])s1	408989515	HYXVMMJXPUEADS-UHFFFAOYSA-N	407.458	1.820	10	40	HDCB	
COC(=O)c1[nH]c2cc(OC)ccc2c1N/C=C1/C(=O)NC(=S)N(C2CC2)C1=O	13570199	VIULZCCUFNAEJJ-WQLSENKSSA-N	414.443	1.665	10	40	HDCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1	56946225	RCFWBZHHDHEINY-IBGZPJMESA-N	412.490	1.546	10	40	HDCB	
Cn1c(N)c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(C)c1=O	104090721	ZGICVIYWKXQXOW-VHEBQXMUSA-N	421.464	1.339	10	40	HDCB	
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CCC(N)=O)C(=O)O)C2=O)cc1	8870079	PFHDAOJSFIKPNG-FMNNIJNLSA-N	421.500	1.031	10	40	HDCB	
Cc1cc(C(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c(C)n1-c1ccccn1	29187476	MSDYNPLFSANEJP-IYBDPMFKSA-N	420.535	1.658	10	40	HDCB	
COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NCCCN1CCOCC1	19921403	PFYZWODFVSFCRG-HKWRFOASSA-N	418.469	1.677	10	40	HDCB	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1	105964468	MQSHSDADITVFIS-FYWRMAATSA-N	410.455	1.369	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)O	409047104	NBJDOFIIIMXPLA-RIYZIHGNSA-N	412.354	1.531	10	40	HDCB	
C[C@H]1CN(C(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)C[C@H](C)O1	9403135	KBQUQCRHMRPBST-STQMWFEESA-N	422.437	1.837	10	40	HDCB	
CN1C(=O)/C(=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21	2451249	DNTNVUFHTFVOQF-ZFEMDRMUSA-N	406.441	1.552	10	40	HDCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@]1(C)OC	5437625	MUMBPBZURIYBJJ-DPZGYPSCSA-N	412.394	1.993	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)[C@H]4CCCN4c4ncccc43)CC2)cc1	19556390	WISUUHZICJLQJJ-HXUWFJFHSA-N	421.501	1.754	10	40	HDCB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(C)=O	4565695	JKBCJXZGNRPMFO-JSRQGNBESA-N	402.415	1.927	10	40	HDCB	
O=C1OC[C@H](COc2ccc(N(C[C@H]3COC(=O)O3)C[C@@H]3COC(=O)O3)cc2)O1	149262403	AAWKZVNKVDGBLP-ZNMIVQPWSA-N	409.347	1.478	10	40	HDCB	
CN1C(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(C)C1=O	12139196	HKXIIHLTCUQIEC-UHFFFAOYSA-N	421.460	1.290	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	13575839	ZLTCIXZGXNVGQT-XFNCEPBJSA-N	424.569	1.923	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	6660846	SQFXZLJHABZPEQ-BPLGCGBFSA-N	412.489	1.454	10	40	HDCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\NCCCN3CCOCC3)C2=O)cc1Cl	20478161	ZVUPSDAECKDCLU-NTCAYCPXSA-N	406.870	1.427	10	40	HDCB	
C[C@H](C(=O)NC1=NN(c2ccccc2)C(=O)C1)N1C(=O)c2ccccc2S1(=O)=O	4940835	BYVGMKOFZYMWQB-GFCCVEGCSA-N	412.427	1.086	10	40	HDCB	
COC(=O)c1c(NC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)sc2c1CCC2	12391046	QBMYJSINVVBNEY-LBPRGKRZSA-N	423.516	1.682	10	40	HDCB	
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575425091	XFUOWWZUDFCQIA-RTBURBONSA-N	424.544	1.745	10	40	HDCB	
Cn1c(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)nc2ccccc21	5235981	BMHSXMQTJMDARE-OYGDSYQHSA-N	404.473	1.493	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNC(=O)c3cc(OC)cc(OC)c3)CC2)cc1	8028771	AISJCZCXZXVHJS-UHFFFAOYSA-N	413.474	1.791	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CCCc3nnc4ccc(OC)nn34)CC2)cc1	95476322	WRTAVMPCYJDRHN-UHFFFAOYSA-N	410.478	1.813	10	40	HDCB	
CC1=NN(c2nnn[nH]2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1	44400073	ZCVWVVPNNARZOV-JYRVWZFOSA-N	400.376	1.513	10	40	HDCB	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1Br	4704497	JIORDFFQWDSLFP-UXBLZVDNSA-N	411.208	1.483	10	40	HDCB	
COc1cc2c(cc1OC)[C@H](C)N(CC(=O)NCCN1C(=O)CSC1=S)CC2	5450738	OQVCWVIEXANSNU-LBPRGKRZSA-N	423.560	1.599	10	40	HDCB	
O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C\NNC(=S)Nc1ccccc1	13511060	LPHLSYMJOBMONL-KAMYIIQDSA-N	403.533	1.938	10	40	HDCB	
CCOc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1O	41084491	DDNYMMBGDUXESZ-DTPIYVASSA-N	401.448	1.700	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Cn3c(=O)n(C)c(=O)c4ccccc43)CC2)cc1	57525657	NXDANIXZABBMOW-UHFFFAOYSA-N	408.458	1.058	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)NN3CCOCC3)C2=O)cc1OC	8819401	FZRJOEXJKIQMBZ-GDNBJRDFSA-N	423.516	1.268	10	40	HDCB	
CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	9253788	URJVUCLVSZVYMN-QTNMRXCUSA-N	424.569	1.923	10	40	HDCB	
CCN(CCO)C(=O)CN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S	27530662	QFYXIKPJROHWCQ-XNTDXEJSSA-N	410.517	1.746	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CSc3nc(C)c(CC(N)=O)s3)CC2)cc1	32871337	QUHGXJSNQRVJCJ-UHFFFAOYSA-N	420.560	1.929	10	40	HDCB	
CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O	8660964	DLZGFVWDKVMOKT-ADFUCPMPSA-N	424.457	1.418	10	40	HDCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCCC2)cc1	4330701	QQUKETPNCYXFQT-HXUWFJFHSA-N	423.517	1.743	10	40	HDCB	
CN(CCOc1ccc(S(N)(=O)=O)cc1)Cc1ccc(N2CCOCC2)cc1	32851044	WEJOBDZCLUJDSP-UHFFFAOYSA-N	405.520	1.681	10	40	HDCB	
NC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1[N+](=O)[O-]	107888456	IHDKPYGCJOXAJC-QPEQYQDCSA-N	416.777	1.574	10	40	HDCB	
COc1ccc(N(CCC(N)=O)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1	12511427	ZJXUNFOVBNSFPN-UHFFFAOYSA-N	420.416	1.410	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCc3c[nH]cn3)C2=O)cc1	33539744	JMFRHDBKCZNRGO-OVCLIPMQSA-N	402.501	1.978	10	40	HDCB	
NC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	34715460	IVRDDLMBFINXMP-ZROIWOOFSA-N	416.231	1.775	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1	3547544	MZYQOLRGMDOTAN-UHFFFAOYSA-N	403.504	1.908	10	40	HDCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(N)=O	409225509	QKHRSLLBMFVYDA-CXUHLZMHSA-N	423.425	1.843	10	40	HDCB	
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1	8514556	BFYKMOZZAPONIA-CAXXOGMASA-N	402.544	1.253	10	40	HDCB	
COc1ccc(N(CCC(N)=O)CC(=O)NCC(=O)Nc2c(C)cccc2C)cc1	12545418	VKUVAFRGEVJTEZ-UHFFFAOYSA-N	412.490	1.749	10	40	HDCB	
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c([N+](=O)[O-])c1	408718538	WCYRSTKMXYAWTD-UHFFFAOYSA-N	415.383	1.946	10	40	HDCB	
CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1	22999031	PTTGXSSYZILLRK-JOCHJYFZSA-N	423.561	1.868	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CCOCC3)C2=O)cc1OC	27530639	FZRJOEXJKIQMBZ-XNTDXEJSSA-N	423.516	1.268	10	40	HDCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1sccc1-n1cnnn1	58939101	XMKKDDGDBOTUEG-UHFFFAOYSA-N	400.464	1.605	10	40	HDCB	
COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4O)C3)C2)cc1	604381773	NVBYYWBHJNQILA-HXUWFJFHSA-N	423.513	1.812	10	40	HDCB	biogenic,in-vitro
COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)NC4CCCC4)n3)CC2)cc1	61719860	BYIJYKWYJWNXEF-UHFFFAOYSA-N	411.506	1.637	10	40	HDCB	
CCCn1c(=O)/c(=C2/C=Cc3ccccc3N2C)s/c1=C1\SC(=S)NC1=O	100181176	OJZPBHWFTNHTEV-JRDADBJUSA-N	415.565	1.847	10	40	HDCB	
Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1S(=O)(=O)N1CCOCC1	3279615	WBXDXJPOEGJLEU-UHFFFAOYSA-N	420.487	1.400	10	40	HDCB	
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	4142298	OGHJAZSPZUUJID-LKPPKRJZSA-N	420.422	1.110	10	40	HDCB	
C[C@H]1CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)[C@H](C)CN1	4819762	MXTJRTHUUJUKEB-UONOGXRCSA-N	407.470	1.689	10	40	HDCB	
Cn1c(=O)n(N)c(=O)c2c(-c3ccc(F)cc3F)c3c(nc21)-c1ccccc1C3=O	5517384	ISDMJMUHVUXBSV-UHFFFAOYSA-N	406.348	1.966	10	40	HDCB	
CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1	8964021	UEBBUTQWMUIINY-NRFANRHFSA-N	423.517	1.995	10	40	HDCB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(N3CCOCC3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	19898491	WXXDDGMKZINWGD-VBQJREDUSA-N	417.384	1.307	10	40	HDCB	
CCOC(=O)[C@@H]1[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N[C@]1(O)C(F)(F)F	35023418	WXXDDGMKZINWGD-GRDNDAEWSA-N	417.384	1.307	10	40	HDCB	
CCc1cc(=O)oc2c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(O)ccc12	95479440	LOYXUKIVSCXBOA-OAHLLOKOSA-N	406.504	1.366	10	40	HDCB	
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	96034846	OVEZMVONEJMGLZ-KCQAQPDRSA-N	400.505	1.172	10	40	HDCB	
COCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350313	LBHXNSCAHCELPV-NRFANRHFSA-N	410.518	1.735	10	40	HDCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N(C)C)ccc21	8963889	RYMYHSGLVLIQND-LJQANCHMSA-N	424.501	1.808	10	40	HDCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\NCCN1CCCCC1	22807201	HUTVWXBFTADYPO-QINSGFPZSA-N	421.295	1.991	10	40	HDCB	
O=C1N=C(O)/C(=C/NCCN2CCNCC2)C(=O)N1c1ccc(Br)cc1	103105582	IGBURRMRNMIFIZ-KAMYIIQDSA-N	422.283	1.251	10	40	HDCB	
Nc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	575420453	ISDJTJZMFPAUTD-QWRGUYRKSA-N	400.715	1.010	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3cc(OC)ccc3C)[C@@H](C(N)=O)C2)cc1	1848353994	AWQCEMAWLVDCOY-HXUWFJFHSA-N	412.490	1.627	10	40	HDCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN(C)C)C2=O)cc1	9576687	XTHONEKRVVJYPB-PTNGSMBKSA-N	421.544	1.742	10	40	HDCB	
CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	89977540	CDTAGRZABRFBSG-UHFFFAOYSA-N	403.504	1.956	10	40	HDCB	
O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(I)o1	409389499	BPIIDVFXPXXXJH-JXMROGBWSA-N	409.139	1.946	10	40	HDCB	
CCOc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3C2)cc1	2240710	KRZMJCLNKJARBV-ZCXUNETKSA-N	406.467	1.514	10	40	HDCB	
CCOC(=O)[C@@H]1[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	19898495	WXXDDGMKZINWGD-ZQIUZPCESA-N	417.384	1.307	10	40	HDCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1	23134922	AUSWMJXCCVUYMJ-UHFFFAOYSA-N	414.416	1.907	10	40	HDCB	
COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1	876034	BDTAWFFFOYHBIU-DHDCSXOGSA-N	412.398	1.960	10	40	HDCB	
CCN1C(=O)C(=CNc2cc(S(=O)(=O)CC)ccc2O)C(=O)N(CC)C1=S	8484633	YQHROERYLQPVJH-UHFFFAOYSA-N	411.505	1.477	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3cccs3)CC2)cc1	9570099	JBPAMHMPQAIPLU-UHFFFAOYSA-N	423.560	1.567	10	40	HDCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C/Nc3cc(C)on3)C2=O)cc1OC	13628831	LQCCKWPEAVNLTK-RAXLEYEMSA-N	400.391	1.617	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	13574197	CXLLXCQFORUTFR-BFTHVDOESA-N	414.505	1.330	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	5345547	KJBNTUAMSROXQK-NUBYWOLOSA-N	412.489	1.454	10	40	HDCB	
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(N(C)C)cc3)CN21	22936978	HBRPHZGSUJGYHX-TYPHKJRUSA-N	415.582	1.432	10	40	HDCB	biogenic,in-vitro
COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)c1	33558569	XALJGRMCLDZFSQ-UGMNDJHYSA-N	424.525	1.323	10	40	HDCB	
O=C1NC(=O)C(=Cc2ccccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	408763547	GASZNVQEJUFFNT-UHFFFAOYSA-N	417.355	1.112	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1	4502431	FCKKJKZOLQEFJA-UHFFFAOYSA-N	402.384	1.212	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCN(C)C)C2=O)c(OC)c1	54361054	GINYDFUFWNBRFD-DHDCSXOGSA-N	409.533	1.583	10	40	HDCB	
CC(=O)NN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	13733585	RKSPVLXEVXOZQN-MKMNVTDBSA-N	403.441	1.552	10	40	HDCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1	13810098	PRCUEBLQEJRVIJ-QINSGFPZSA-N	420.512	1.923	10	40	HDCB	
CC(=O)NN1C(=O)/C(=C/c2cc3cc4c(cc3nc2O)OCCO4)SC1=S	102740083	RKSPVLXEVXOZQN-NSIKDUERSA-N	403.441	1.964	10	40	HDCB	
NC(=O)CC[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O	8870069	RCUKURQFGHAFSM-CVCOIXHCSA-N	421.500	1.113	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)c3ccccc3NS(C)(=O)=O)cc2)CC1	216940048	VYVZTFVBNDSRED-UHFFFAOYSA-N	402.520	1.740	10	40	HDCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1	408904111	DYDPJVGXTGMUJD-GZTJUZNOSA-N	409.398	1.616	10	40	HDCB	
Cc1ccc(N(C[C@H](O)[C@@H](O)[C@@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	15938549	OGHJAZSPZUUJID-GCLSIZFMSA-N	420.422	1.110	10	40	HDCB	
COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)c1	33558568	XALJGRMCLDZFSQ-QENILXLESA-N	424.525	1.323	10	40	HDCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N(C)C)cc1	4330432	AAOQPPDIICNNDU-GOSISDBHSA-N	412.490	1.881	10	40	HDCB	
Cc1cc(/C=C2\C(=O)NC(=S)N=C2O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	4107040	FCNISABBHZYNJS-UHFFFAOYSA-N	404.473	1.496	10	40	HDCB	
CCN(CC)CCN/C=C1\C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O	19371617	CEZFXIYEBKAYHP-WYMLVPIESA-N	406.508	1.267	10	40	HDCB	
COC(=O)c1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1	27530436	WXDNJUSWWNEKBP-SERMCNLOSA-N	409.441	1.992	10	40	HDCB	
CC(=O)N[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@@H](OCc2ccccc2)[C@H]1NC(C)=O	257347501	JKBCJXZGNRPMFO-OVYGPGRDSA-N	402.415	1.927	10	40	HDCB	
CNC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	7636137	GZHSWNMBAQEMLC-UHFFFAOYSA-N	400.456	1.609	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(F)c3)[C@@H](C(N)=O)C2)cc1	257282413	OTQWJFXLLPBOBK-LJQANCHMSA-N	400.454	1.757	10	40	HDCB	
CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	9429854	ZLTCIXZGXNVGQT-ADVGAGMGSA-N	424.569	1.923	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccccc3)CC2)cc1	4330290	JKHKKKKWRRKDSX-UHFFFAOYSA-N	403.504	1.577	10	40	HDCB	
COc1ccc(N2CCN(C(=O)C(=O)Nc3n[nH]c4nc(C)cc(C)c34)CC2)cc1	9421196	AAEWXQCBLBRHFS-UHFFFAOYSA-N	408.462	1.871	10	40	HDCB	
Cc1c(/C=C2/SC(=S)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cnn1C	2731535	HVWVLWSHWVBLBI-OQLLNIDSSA-N	422.557	1.820	10	40	HDCB	
CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F	34909263	HFPVHFKMWIGMJN-OPQQBVKSSA-N	409.342	1.249	10	40	HDCB	
Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1	6867039	IAYOFFFXWJXDOY-UVTDQMKNSA-N	415.544	1.586	10	40	HDCB	
CCC(=O)N1CCN(CCN/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1	95108928	XENPCTITNMITSJ-JXAWBTAJSA-N	414.466	1.345	10	40	HDCB	
COc1c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cccc1[N+](=O)[O-]	408857672	VQRGYVSITFWIMQ-KPKJPENVSA-N	411.326	1.999	10	40	HDCB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S	5348026	XXIRZYOLGUKTOW-CHHQANOXSA-N	414.530	1.515	10	40	HDCB	
CN1C(=O)C(=Cc2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C(=O)N(C)C1=O	6136035	PGWFAQSCFUNKHH-OAHLLOKOSA-N	424.457	1.370	10	40	HDCB	
COc1ccccc1/C=C1/SC(=S)N(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C1=O	9429893	FQKLDCPBEFRUKU-ZBQKXELDSA-N	424.525	1.323	10	40	HDCB	
CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1	48991412	GWNUGYSCBCGRQF-UHFFFAOYSA-N	408.480	1.414	10	40	HDCB	
COc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n3C2)cc1	783135	HYGAJIJCXYAYIG-ZCXUNETKSA-N	406.467	1.433	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNc3nc(Cl)nc4[nH]cnc34)CC2)cc1	8991231	JNELVBQNMMYMOK-UHFFFAOYSA-N	401.858	1.776	10	40	HDCB	
COc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(OC)cc3)CC2)cc1	23134836	CNFDCNLDQPCUMI-UHFFFAOYSA-N	408.462	1.638	10	40	HDCB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O	16363863	HQPCTOMAFOUROY-JLHYYAGUSA-N	406.398	1.552	10	40	HDCB	
CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1	105740649	GTARMXFKFJJCII-UBTMQFKDSA-N	417.487	1.406	10	40	HDCB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735244	KCLKQTQUSBXGBD-NRFANRHFSA-N	415.582	1.246	10	40	HDCB	
CN1C(=O)C(=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	59488520	UKPCVGHGUNVQMH-UHFFFAOYSA-N	402.392	1.308	10	40	HDCB	
COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1	18249748	ISICJZJHKFVIDX-IBGZPJMESA-N	423.469	1.921	10	40	HDCB	
COc1ccc(OC)c(N2C(=O)/C(=C\NCCCn3ccnc3)C(=O)N=C2S)c1	103112478	GKAQXXWXASMUMK-KAMYIIQDSA-N	415.475	1.623	10	40	HDCB	
Nc1nc(N)c(/N=N\c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)c(O)n1	104054763	ICCJTKXQWZHRIO-FCQUAONHSA-N	413.419	1.881	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3CSC[C@H]3O)C2=O)cc1	36569478	JVMVQDJWPNFVLD-MJSVBIRZSA-N	410.542	1.489	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	33545091	DXFRUWXGEONVMX-LFGHMXSPSA-N	410.542	1.581	10	40	HDCB	
COc1ccc(/C=C2\SC(=S)N(CCC(=O)NN3CCN(C)CC3)C2=O)cc1	1252286	KJNSZVPZYGVCFK-SSZFMOIBSA-N	420.560	1.565	10	40	HDCB	
CC(=O)N[C@H]1[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@H]1OCc1ccccc1	4565696	JKBCJXZGNRPMFO-BPKGMFCQSA-N	402.415	1.927	10	40	HDCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1	13546371	ZKFYJEMAPLVOJT-RIYZIHGNSA-N	413.342	1.984	10	40	HDCB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)n(C)c(=O)n3C)C1=O	408530131	LGYFCAGCWIOTRU-ACCUITESSA-N	421.413	1.464	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	4581118	XIJJZKASKOJNGG-OHNQJVKOSA-N	422.503	1.631	10	40	HDCB	biogenic,in-vitro
COC(=O)c1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1	27530437	WXDNJUSWWNEKBP-OYGDSYQHSA-N	409.441	1.992	10	40	HDCB	
COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCOCC1	409208301	ALUVIBZBNPXZOS-XNTDXEJSSA-N	408.501	1.764	10	40	HDCB	
COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1	4580475	PBTRMFPXAIATPQ-ORGXJRBJSA-N	410.426	1.690	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2)c2ccc3c(c2)CCN3C)CC1	22734432	CXKDNGLUYNBVJN-JOCHJYFZSA-N	421.545	1.722	10	40	HDCB	
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC(=O)O)C2=O)cc1OC	8870144	KRXBFDRTPLXGHG-NTEUORMPSA-N	424.500	1.886	10	40	HDCB	
CCN1CCN(CC(=O)NCc2ccc(N(C)C3CCCCC3)cc2)C(=O)C1=O	70038802	OGZMCIYRUBROPM-UHFFFAOYSA-N	400.523	1.762	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)C[C@H](c4ccccc4)C3=O)CC2)cc1	100751651	AQMZYFFYJBXJBQ-HXUWFJFHSA-N	407.470	1.887	10	40	HDCB	
COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1Cl	408908459	CPTDKSWZDXMQRF-FPYGCLRLSA-N	403.243	1.802	10	40	HDCB	
CCOc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n3C2)cc1	2237178	ZRPFZHBHXSLJPF-HNENSFHCSA-N	420.494	1.823	10	40	HDCB	
COc1ccc(-n2nnnc2CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1	9570420	VOASHNHKICVQHF-UHFFFAOYSA-N	420.429	1.364	10	40	HDCB	
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	33545458	WZNJTIFEHRNSFA-VSXLWIIGSA-N	414.530	1.564	10	40	HDCB	
Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C=C1C(=O)NC(=S)NC1=O	408996563	IUJBPVLXBQWIIS-UHFFFAOYSA-N	416.375	1.220	10	40	HDCB	
COc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC	4550791	OZGRYIMVODWLOW-UHFFFAOYSA-N	412.398	1.911	10	40	HDCB	
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S	6660376	UQGDQBYMMKVNTA-DMIYIMGGSA-N	408.526	1.703	10	40	HDCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1	408786330	PNUGFMKZXBVYQJ-IUPCOXQMSA-N	400.431	1.402	10	40	HDCB	
C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	12117817	VYNMRTLPRJZESW-KRWDZBQOSA-N	411.550	1.993	10	40	HDCB	
O=C1OC[C@H](COc2ccc(N(C[C@@H]3COC(=O)O3)C[C@@H]3COC(=O)O3)cc2)O1	149262000	AAWKZVNKVDGBLP-KFWWJZLASA-N	409.347	1.478	10	40	HDCB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2)c2ccc3c(c2)CCN3C)CC1	22734430	CXKDNGLUYNBVJN-QFIPXVFZSA-N	421.545	1.722	10	40	HDCB	
COc1ccc(N(CC(=O)O)CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	34926556	FVXAAHQVOGNGJT-UHFFFAOYSA-N	407.467	1.666	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCN(C)C)C2=O)c(OC)c1	9547672	GINYDFUFWNBRFD-OQLLNIDSSA-N	409.533	1.583	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N[C@@H]1CSC[C@@H]1O	12409091	UXDGQDPPXXWJCH-ZUXWQGMJSA-N	424.525	1.209	10	40	HDCB	
COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)NCCCO)CC2)cc1	25183898	UEYWHNQMPFFXIY-UHFFFAOYSA-N	420.495	1.013	10	40	HDCB	
COc1ccc(N2CCN(C3=NC(=O)C[C@@H](C(=O)Nc4ccccc4)N3)CC2)cc1	4914880	WPIUUCZYLANQRH-IBGZPJMESA-N	407.474	1.700	10	40	HDCB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c1	54285163	RWVNAYSEZCUTTN-UHFFFAOYSA-N	403.504	1.704	10	40	HDCB	
CN1CCN([C@H](CNC(=O)C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)CC1	22594126	NHRJMFUEUBTSPA-HXUWFJFHSA-N	401.555	1.216	10	40	HDCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3CCN(C)CC3)nc12	1255049	QKHHEDLWKPLLPT-SDNWHVSQSA-N	415.544	1.586	10	40	HDCB	
CCCCN1C(=O)/C(=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S	100793253	ZWKWOBMEPPGUTC-NTCAYCPXSA-N	413.503	1.824	10	40	HDCB	
CN(Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc12)[C@H]1CCS(=O)(=O)C1	27167671	HAKKPTREZUBZFW-INIZCTEOSA-N	418.515	1.637	10	40	HDCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(I)c1O	408928094	WHJLBMDXKHKFIG-UHFFFAOYSA-N	408.604	1.565	10	40	HDCB	
O=C1O/C(=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)c2ccccc21	4744438	JHMMTADZXOEVGE-PFONDFGASA-N	404.469	1.635	10	40	HDCB	
COc1ccc(N2CCN(C(=O)COC(=O)Cn3c(C)csc3=O)CC2)cc1	7985855	MJTJASYCYONFCC-UHFFFAOYSA-N	405.476	1.119	10	40	HDCB	
COCC(=O)N(CCN1CCOCC1)C1CCN(c2ccc3c(c2)OCO3)CC1	72342232	UPOMWILRAYCHQR-UHFFFAOYSA-N	405.495	1.191	10	40	HDCB	
COC(=O)Cc1c(C)c2ccc(O)c(CNCCCN3CCCC3=O)c2oc1=O	8770003	SHBYDFXSNSOODB-UHFFFAOYSA-N	402.447	1.625	10	40	HDCB	biogenic
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	13574023	WKVXPEGTFLUIMD-LUYHOPOFSA-N	416.571	1.641	10	40	HDCB	
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCCN1CCOCC1	19921394	JTUHNKFIOYIRDU-HKWRFOASSA-N	416.478	1.157	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)CC2)cc1	3555652	PBFDWPVXWUTFBA-UHFFFAOYSA-N	414.506	1.989	10	40	HDCB	
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c1)OCO2	5763410	VMQCDHZIZSZRRG-WJDWOHSUSA-N	411.389	1.849	10	40	HDCB	aggregator
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1	16838423	IKYLOUATIAVNJX-FQEVSTJZSA-N	402.539	1.331	10	40	HDCB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2sc3nc(C)cc(C)c3c2N)CC1	29033422	ILSJWDAWMUNXAR-UHFFFAOYSA-N	420.491	1.953	10	40	HDCB	
COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NCCCN1CCOCC1	19899356	BZMNAICZTJQPAG-SILNSSARSA-N	400.479	1.538	10	40	HDCB	
O=C(CCN1C(=O)/C(=C\c2cccc3c2OCO3)SC1=S)NN1CCOCC1	8820678	YCYFYMFMVFNEAN-GXDHUFHOSA-N	421.500	1.370	10	40	HDCB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)cc1	408963357	NLOVUBHAXPOAEF-GZTJUZNOSA-N	409.467	1.944	10	40	HDCB	
CCN(CC)CCNN/C=C1\C(=O)N=C(O)N(c2ccc(Br)cc2)C1=O	17195559	WFSNOISFCPCPHC-SDNWHVSQSA-N	424.299	1.556	10	40	HDCB	
Nc1ccc(OCC(=O)OCCOCCOC(=O)COc2ccc(N)cc2)cc1	247636280	DOYSOUZWOVZROQ-UHFFFAOYSA-N	404.419	1.412	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNc3ccccc3C(=O)NCCO)CC2)cc1	78803134	FFXKBUAEULGWIG-UHFFFAOYSA-N	412.490	1.178	10	40	HDCB	
O=C(CSc1nnc(O)nc1O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	13638193	QGWYRCYMVUUWQS-UHFFFAOYSA-N	408.395	1.789	10	40	HDCB	
CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(O)c(O)c3)C(=N)N21	20207100	QXJKJNQPMGVMJK-SPHOJFBGSA-N	408.461	1.745	10	40	HDCB	
NN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S	28640950	VRHPZZFWEDLOLH-BENRWUELSA-N	403.532	1.780	10	40	HDCB	
CCOc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)OC	409329541	FNUOUNNOSNXDGQ-QPEQYQDCSA-N	411.457	1.923	10	40	HDCB	
O=C1c2ccccc2C(=O)c2c(NCCOCCO)ccc(NCCOCCO)c21	5387081	DIDIQVVJJPBEGG-UHFFFAOYSA-N	414.458	1.304	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	13571577	KIQIWISVYRPQMB-BFTHVDOESA-N	412.489	1.454	10	40	HDCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N(C)C)ccc21	8963878	YPEKXSUFCXIEDN-SFHVURJKSA-N	410.474	1.765	10	40	HDCB	
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	33538523	UQGDQBYMMKVNTA-MFPQNIKASA-N	408.526	1.703	10	40	HDCB	
Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3ccc(O)c(O)c3)CCOCC2)o1	1547138608	CYSAKGNSIPTEFE-UHFFFAOYSA-N	403.431	1.862	10	40	HDCB	biogenic
O=C(O)CCN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	9419902	XWDMGPUFSRHYJZ-VGOFMYFVSA-N	418.452	1.975	10	40	HDCB	
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	257347897	YLAWLPSTXRACLD-VIQHNZTISA-N	402.415	1.927	10	40	HDCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1	2287192	UDXGQNHQRSCBFQ-GZTJUZNOSA-N	412.373	1.994	10	40	HDCB	
COC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(C)C1=O	408915505	WNXJHQWUVQMKEO-UXBLZVDNSA-N	413.249	1.257	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3CCC(O)(c4nccn4C)CC3)CC2)cc1	12114528	OKIKUXHSZIQQKY-UHFFFAOYSA-N	413.522	1.061	10	40	HDCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1	56997781	QCVKVOCBIOPZSA-UHFFFAOYSA-N	414.481	1.389	10	40	HDCB	
Cc1nn(C)c(C)c1/C=C/C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8072160	NPRVYHJTKOSSAN-ZHACJKMWSA-N	408.462	1.194	10	40	HDCB	
O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N[C@@H]1CSC[C@H]1O	36569729	UXDGQDPPXXWJCH-WZSGLNRCSA-N	424.525	1.209	10	40	HDCB	
O=C1NC(=O)C(=Cc2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	409067594	FVNBLMHQIGGVHV-UHFFFAOYSA-N	406.803	1.857	10	40	HDCB	
O=C(O)C1=NN(c2ccccc2)C(=O)/C1=C/[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)O	24717028	SUNPFJQXTKZFCI-XDPMZMSMSA-N	418.365	1.504	10	40	HDCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NC(C)C)c3ccco3)CC2)cc1	56946220	SGZLNJDCVYOGIU-LJQANCHMSA-N	414.506	1.792	10	40	HDCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(N)(=O)=O)cc1	100334447	REPFRJDEBJMEHB-IWKHNONTSA-N	415.431	1.752	10	40	HDCB	
Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3O)cc2)nc(C)n1	17021115	RQJSHGPZNYSFHQ-WCWDXBQESA-N	415.439	1.970	10	40	HDCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21	10907859	VJOFFVQKLRMZQM-UHFFFAOYSA-N	422.485	1.575	10	40	HDCB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(N4CCOCC4)=NC3=O)o2)cc1	26770733	VANROZRIWOYRPT-LFIBNONCSA-N	419.484	1.897	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O	96299586	WSXGKZNFMSEMLJ-ACTFIFLWSA-N	410.426	1.342	10	40	HDCB	
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4O)C3)C2)c1	604382207	KTQDYPZAAXIHIP-HXUWFJFHSA-N	423.513	1.812	10	40	HDCB	biogenic,in-vitro
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	257347894	YLAWLPSTXRACLD-NNXHMXCWSA-N	402.415	1.927	10	40	HDCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]1(O)C[C@H]3O[C@@]1(C)OC	104189860	MUMBPBZURIYBJJ-ZWVWPOJTSA-N	412.394	1.993	10	40	HDCB	
COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1	4362630	KSTKOKZUPNITEY-UHFFFAOYSA-N	405.520	1.934	10	40	HDCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2)SC1=S	33544211	UZKNKKFQVOGWQG-OZYJXZHSSA-N	410.542	1.777	10	40	HDCB	
O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	9348676	RMBCEWPMTXZZCH-BTRCSAGASA-N	422.553	1.747	10	40	HDCB	
COc1cc(N2CN=c3s/c(=C\c4ccco4)c(=O)n3C2)cc(OC)c1OC	2329403	MKPJHRVEPWYWAD-SXGWCWSVSA-N	401.444	1.412	10	40	HDCB	
CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3O)C2)c1	9517148	TVQHOPIDQNDAFU-INIZCTEOSA-N	409.489	1.874	10	40	HDCB	
COc1ccc(N2CCN(C(=O)c3cc4c(=O)n(C)c(=O)n(C)c4s3)CC2)cc1	12422770	SKSMXIDUBYDNNE-UHFFFAOYSA-N	414.487	1.270	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	9216177	QEKQOFZJXUIMHL-OWXVBBHLSA-N	424.525	1.854	10	40	HDCB	
O=[N+]([O-])c1cc2c(cc1N1CCN(S(=O)(=O)c3cccs3)CC1)OCCO2	9378862	HPKDYRALROQJKW-UHFFFAOYSA-N	411.461	1.938	10	40	HDCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)Cc1ccccc1	225251291	MRPRTANLUBYSSY-UHFFFAOYSA-N	417.531	1.601	10	40	HDCB	
CN1C(=O)/C(=C/c2ccc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2)SC1=S	9347940	UZKNKKFQVOGWQG-CKXDQPNJSA-N	410.542	1.777	10	40	HDCB	
C[C@@H]1CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)[C@H](C)CN1	4819758	MXTJRTHUUJUKEB-ZIAGYGMSSA-N	407.470	1.689	10	40	HDCB	
COC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	33551720	IMKCAPQPQNVWCE-QJMZJAKPSA-N	411.370	1.997	10	40	HDCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN[C@]3(C)CCS(=O)(=O)C3)c2oc1=O	9183789	XSSNNPKGPIWNCX-LJQANCHMSA-N	409.460	1.189	10	40	HDCB	
COc1ccc(N(CC(=O)O)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	34926573	FIUAKHXUWJOBGM-UHFFFAOYSA-N	401.419	1.164	10	40	HDCB	
CC(=O)[C@]1(/N=N\c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O	104123367	QVALLBLMUZACOI-SLNYWTKHSA-N	403.420	1.944	10	40	HDCB	
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575426616	WXVSBSVTIJBZEB-DLBZAZTESA-N	410.517	1.239	10	40	HDCB	
CCNC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	7636138	BRROREVCWXFOMK-UHFFFAOYSA-N	414.483	1.999	10	40	HDCB	
COc1cccc(N2C(=O)/C(=C\NCCCN3CCOCC3)C(=O)N=C2S)c1	102516466	VBJYXLWEBSUNQE-SSZFMOIBSA-N	404.492	1.050	10	40	HDCB	
CN1C(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2O)C(=O)N(C)C1=S	408959986	BLWRQNWOSLOKSE-UHFFFAOYSA-N	400.210	1.662	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(OC)cc3)CC2)cc1	6953178	BYKWPBFCXFUDKY-UHFFFAOYSA-N	419.503	1.331	10	40	HDCB	
CN(CCO)c1ccc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc1	19586128	FGQSBZPILDFEAE-OAHLLOKOSA-N	410.565	1.750	10	40	HDCB	
COC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	13801542	MXKVLMQFCUJSOK-GDNBJRDFSA-N	410.382	1.913	10	40	HDCB	
COc1cccc([C@@H]2N[C@@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	19848901	RJZPGXCJJLRMQE-KGWSRGFLSA-N	404.463	1.924	10	40	HDCB	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccc(S(=O)(=O)NCCO)cc1	101124980	VGVPJAPTXIQPTD-LDADJPATSA-N	418.450	1.815	10	40	HDCB	
CN(C)c1cc2[nH]c(O)nc2cc1N/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	408536584	WTGGQRFVOMMVKL-ZRDIBKRKSA-N	406.402	1.913	10	40	HDCB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S	9348376	WKVXPEGTFLUIMD-FLHAYEKASA-N	416.571	1.641	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1	3239414	ASUNVZUANXFREK-UHFFFAOYSA-N	409.398	1.771	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1	4499937	GRSWUMQOQHCWGH-OPAMFIHVSA-N	414.506	1.845	10	40	HDCB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccco1	19818142	MVZVRFZXHYSXFJ-ZWKOTPCHSA-N	412.446	1.427	10	40	HDCB	
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	108184857	SKUWVEXVAACGRO-IEMQHYRPSA-N	411.370	1.997	10	40	HDCB	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\N[C@H](Cc1ccc(O)cc1)C(=O)O	20567576	YJGVMEPNWDRSLH-UVQBRAAOSA-N	411.439	1.309	10	40	HDCB	
COc1cc(N2CCCCC2)ccc1CN1CCC(C(N)=O)(N2CCOCC2)CC1	19656971	MMBYULOUCHPOJH-UHFFFAOYSA-N	416.566	1.838	10	40	HDCB	
COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1	408866278	DQOFWNZJVZWCKY-MHWRWJLKSA-N	402.428	1.718	10	40	HDCB	
O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	13575705	JENNURSIWWNZJG-UVIKPUKZSA-N	414.555	1.766	10	40	HDCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(Br)o3)C(=N)N21	20206050	GFLUTTLRMDGIOW-JGDZXVCDSA-N	403.239	1.663	10	40	HDCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(C(=O)O)o1	4739814	FTSPJMAYPYMMCH-UHFFFAOYSA-N	402.384	1.480	10	40	HDCB	
COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	5176762	CTFRSMCCTGNKFV-KPZJPCGCSA-N	413.459	1.563	10	40	HDCB	
CCN1C(=O)C(=CNC[C@@H](c2ccc(OC)cc2)N(C)C)C(=O)N(CC)C1=S	25436535	KPMPLIJHUWZHPA-KRWDZBQOSA-N	404.536	1.767	10	40	HDCB	
Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc4c(c1)OCO4)CN=3)C(=O)N2	2263318	LAJNKUCTRBMBMA-ZCXUNETKSA-N	420.450	1.153	10	40	HDCB	
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NC1CCN(Cc2ccccc2)CC1	2306519	WNERIQYJISLTIF-CPNJWEJPSA-N	408.458	1.996	10	40	HDCB	
CCOc1cc(/C=C2/SC(=S)N(CCO)C2=O)c(Cl)cc1OCC(N)=O	2798862	MNDLCIQBDBSYSD-AWNIVKPZSA-N	416.908	1.796	10	40	HDCB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccccc1	19818052	YNEWHQQBTHPRQB-WOJBJXKFSA-N	422.485	1.834	10	40	HDCB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	33583652	WKVXPEGTFLUIMD-RUJTVUFUSA-N	416.571	1.641	10	40	HDCB	
CCN1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)O)c(OC)c2)C(=O)N(CC)C1=S	409019448	JGJYYAMQMHERRF-NSHDSACASA-N	406.460	1.926	10	40	HDCB	
COCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)NC1=S	6288633	ODZYJKGMBJNVNH-NTEUORMPSA-N	401.444	1.087	10	40	HDCB	
O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409403624	AGDXTMKJMOPXRY-RGEXLXHISA-N	407.426	1.386	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccccc3F)CC2)cc1	9570068	NTOMCCOIPLZKRO-UHFFFAOYSA-N	421.494	1.716	10	40	HDCB	
O=C(CN1C(=O)CSC1=S)Nc1cnn(C[C@H]2COc3ccccc3O2)c1	218285350	WNSRHYLCPDEAJX-LBPRGKRZSA-N	404.473	1.522	10	40	HDCB	
CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(OCC(=O)OC)cc1	408781742	FODXQYYVHNWUSG-ATVHPVEESA-N	403.431	1.948	10	40	HDCB	
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CC3CCCC3)CC2)cc1	9570056	QDTNQFUMKSJUQA-UHFFFAOYSA-N	409.552	1.844	10	40	HDCB	
Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1CN1C(=O)c2ccccc2C1=O	95471078	CLXKOWIWEFRMBQ-UHFFFAOYSA-N	420.450	1.618	10	40	HDCB	
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)[C@H](C(=O)N(C)C)C2)cc1	257298339	RLGQXGUYTKUCQA-KRWDZBQOSA-N	417.535	1.678	10	40	HDCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](C)C(=O)O)C2=O)cc1OC	8870120	VMFIUGSWWGWNOG-RSYJBZMQSA-N	424.500	1.884	10	40	HDCB	
Cc1cc(/C=C2/C(=O)N(C)C(=O)N=C2O)c(C)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	26779945	FHPPOISOHSQHMR-RIYZIHGNSA-N	424.413	1.669	10	40	HDCB	
COc1ccc(N2CCN(C(=O)CN3CCN([C@@H]4CCSC4)CC3)CC2)cc1	79025695	SORDAVCVMCIDPS-LJQANCHMSA-N	404.580	1.467	10	40	HDCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N(C)C)cc1	5340317	DLVPVFOEGYGHPI-SFHVURJKSA-N	412.490	1.517	10	40	HDCB	
O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ccc3c(c2)OCO3)CC1	11867219	JFDUGWKVEXSSBJ-UHFFFAOYSA-N	406.442	1.864	10	40	HDCB	
CCOc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1	13810430	SHPBXAKXZUFQKP-OCKHKDLRSA-N	409.467	1.921	10	40	HDCB	
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	96034843	OVEZMVONEJMGLZ-IPYPFGDCSA-N	400.505	1.172	10	40	HDCB	
CN1CCN(c2ccc(CNC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1	219022153	MILFXYDPMXYWCK-BGYRXZFFSA-N	410.518	1.396	10	40	HDCB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)[C@H]1C(=O)c3ccccc3C1=N2	649817	HJNYKJOKPSQEHB-HZPDHXFCSA-N	403.394	1.574	10	40	HDCB	
COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	4581124	RJZPGXCJJLRMQE-OSAWLIQMSA-N	404.463	1.924	10	40	HDCB	
NS(=O)(=O)c1ccc(NNS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1	16428658	JQQNVCNYABFFGI-UHFFFAOYSA-N	412.276	1.652	10	40	HDCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N(C)C)cc1	4330435	AAOQPPDIICNNDU-SFHVURJKSA-N	412.490	1.881	10	40	HDCB	
CC(=O)NC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	34722098	YLAWLPSTXRACLD-QUSNUVHPSA-N	402.415	1.927	10	40	HDCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1	408948248	FDOZGNDODQSAPP-GZTJUZNOSA-N	421.409	1.918	10	40	HDCB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	33588919	SQVPWBOHUCNSKK-XBGOXGAMSA-N	424.569	1.922	10	40	HDCB	
COc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225091530	FIASWQNODBRRKD-UHFFFAOYSA-N	417.487	1.763	10	40	HDCB	
Cc1cc(O)nc(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2[N+](=O)[O-])n1	409097770	OATIRKNUSPPNQK-UHFFFAOYSA-N	417.428	1.464	10	40	HDCB	
COCCN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S	1777674	CGMAVCGRXRQCRW-QBFSEMIESA-N	420.516	1.336	10	40	HDCB	
CCS(=O)(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	2972722	LRRYNXBVNDKKGG-HXUWFJFHSA-N	404.536	1.893	10	40	HDCB	
COCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)C1=O	12550378	GKQRCMUAHZRCKD-UHFFFAOYSA-N	401.394	1.853	10	40	HDCB	
COc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1	107650028	VXKULLZADNBXQN-UHFFFAOYSA-N	411.439	1.627	10	40	HDCB	
Nc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	575420451	ISDJTJZMFPAUTD-GHMZBOCLSA-N	400.715	1.010	10	40	HDCB