smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22734997	YZFBIBZLZIHEOY-FQEVSTJZSA-N	401.555	1.000	10	40	HCCB	
COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1	23135119	GBSNSVLQCVGTIX-UHFFFAOYSA-N	415.479	0.572	10	40	HCCB	
CN1C(=O)NC(=O)/C(=C\Nc2cc3c(cc2Br)n(C)c(=O)n3C)C1=O	408537300	ZVWCHQQMPNYJMD-VOTSOKGWSA-N	408.212	0.644	10	40	HCCB	
CS(=O)(=O)CC[C@@H](N/C=C1\C(=O)N(c2ccc(F)cc2)C(=O)N=C1O)C(=O)O	102501444	ZNRQPEPPEXKKBY-NXIHDVOMSA-N	413.383	0.610	10	40	HCCB	
Cc1cc(=O)[nH]c(NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	3336497	FESIQYGJNBCYGK-UHFFFAOYSA-N	424.508	0.413	10	40	HCCB	
CN(C)c1ccc2c(c1)OCCN2C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	72303725	WNOZVTGKBKLBIG-CQSZACIVSA-N	420.491	0.644	10	40	HCCB	
CC(C)c1ccc(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)cc1	19994875	XKXKUXQAQXSAEV-GHRIWEEISA-N	401.536	0.936	10	40	HCCB	
CN1C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N(C)C1=O	2315135	AYRZIMKJUXZAEZ-UHFFFAOYSA-N	410.430	0.934	10	40	HCCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2nn[nH]n2)C1=O	408528214	HDDOZMGAPBPUHF-RMKNXTFCSA-N	406.200	1.103	10	40	HCCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/NCCN1CCOCC1	100778135	OYFMLCNJPFMNBH-SDNWHVSQSA-N	423.267	0.838	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@H](C(=O)N(C)C)C2)cc1	257339758	ZDBPHMGFZWIRMZ-IBGZPJMESA-N	414.510	0.955	10	40	HCCB	
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CC(N)=O)C(=O)O)C2=O)cc1	5374941	SMXKKFZPIDXMGG-GGQLTLKSSA-N	407.473	0.641	10	40	HCCB	
COc1ccccc1N1C(=O)/C(=C/NCCCN2CCOCC2)C(=O)NC1=S	20331502	MBTOVGDYVPDTQY-BUHFOSPRSA-N	404.492	0.639	10	40	HCCB	
CC(=O)N1CCN(CCN/C=C2/C(=O)N=C(S)N(c3ccc(C)cc3)C2=O)CC1	102500100	YVGFNJPJCJYIEE-LGMDPLHJSA-N	415.519	0.792	10	40	HCCB	
COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)CC2)cc1	7813658	ICABQCIBNQHFKZ-QGZVFWFLSA-N	406.483	0.970	10	40	HCCB	
COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@@H]2O	4804585	AEAWUUSSBHHSNE-LKASSIKMSA-N	422.386	0.424	10	40	HCCB	in-vitro
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NN3CCOCC3)C2=O)cc1OC	9358539	DMAPVBGIVIBPHQ-WYMLVPIESA-N	404.423	0.045	10	40	HCCB	
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc21	23114570	XNORZCOBZRYDRQ-UHFFFAOYSA-N	400.456	0.761	10	40	HCCB	
CCOc1ccc(N2C(=O)/C(=C\NCCN3CCNCC3)C(=O)N=C2S)cc1	102708711	VBZFVTIZRIDPRP-SSZFMOIBSA-N	403.508	0.623	10	40	HCCB	
Nc1ccc(CNCCN(Cc2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575419912	AOBCAHZECONZOV-UXHICEINSA-N	404.536	0.601	10	40	HCCB	
Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)no1	17025691	CVNDPROBVCUPAC-UHFFFAOYSA-N	407.433	0.611	10	40	HCCB	
COc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)cc1	13582141	FHCJXPZIUVTFFI-UHFFFAOYSA-N	416.459	0.736	10	40	HCCB	
Nc1ccc(CNCCN(Cc2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575419914	AOBCAHZECONZOV-WOJBJXKFSA-N	404.536	0.601	10	40	HCCB	
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@H]1O	299817703	PERPNFLGJXUDDW-JTHNCSCQSA-N	406.387	0.153	10	40	HCCB	biogenic,in-vitro
COc1ccc(N2CCN(C[C@H](O)CN3CCN(Cc4ccon4)CC3)CC2)cc1	95466759	MXXACFSAAGLVEJ-OAQYLSRUSA-N	415.538	0.984	10	40	HCCB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734471	KNYGBUKLMYFXME-HXUWFJFHSA-N	401.555	0.856	10	40	HCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(N)=O	409226821	XFAYFCTWYNKMFH-UHFFFAOYSA-N	414.237	0.236	10	40	HCCB	
COCCN1C(=O)/C(=C/c2c(N(C)CCO)nc3ccccn3c2=O)SC1=S	1812197	CTNFWOASBASMOX-QBFSEMIESA-N	420.516	0.971	10	40	HCCB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734474	KNYGBUKLMYFXME-FQEVSTJZSA-N	401.555	0.856	10	40	HCCB	
Cn1cc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1C(N)=O	32888267	DISANKVVBKZNGA-UHFFFAOYSA-N	418.519	0.825	10	40	HCCB	
COCCNC(=O)Cn1c(C)c(C=C2C(=O)NC(=S)NC2=O)c2ccccc21	2178842	ZOLNYQBBTBYJLW-UHFFFAOYSA-N	400.460	0.627	10	40	HCCB	
CCc1c2c(cc(=O)n1N1CCN(C)CC1)N[N@@H+](c1nc3ccccc3s1)C2=O	669638589	NZTATZGYYCOWNR-UHFFFAOYSA-O	411.511	0.601	10	40	HCCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCOCC3)ccc21	252427606	SRATWNNQPJACCB-UYAOXDASSA-N	416.522	0.464	10	40	HCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575424549	BDHGRLCDUORFRL-IAGOWNOFSA-N	412.489	0.631	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)Nc3c(C)nn(C)c3C)[C@@H](C(N)=O)C2)cc1	257203027	AOINISJFNAUZOS-QGZVFWFLSA-N	400.483	0.660	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)c1	102534472	AQNIBGKXNULPGQ-OWBHPGMISA-N	420.491	0.669	10	40	HCCB	
Oc1c(CN2CCOCC2)c(O)c(CN2CCOCC2)c(O)c1CN1CCOCC1	31924396	GJBUYLHYDJVZRG-UHFFFAOYSA-N	423.510	0.300	10	40	HCCB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CCCC2)cc1	22998783	TVCCXENJOQWNKM-HXUWFJFHSA-N	417.554	0.454	10	40	HCCB	
Cn1nnc(NC(=S)NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1	57316654	JDIYCDZADXGUGS-HWKANZROSA-N	418.439	0.481	10	40	HCCB	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1	96252964	ZAHNUPHJOFRXHK-WYMLVPIESA-N	414.443	0.958	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c1C2=O	14814268	DTTVUKLWJFJOHO-BBPFFOJJSA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
C[C@H](O)CN(Cc1cc(O)c(CN(C[C@@H](C)O)C[C@@H](C)O)cc1O)C[C@@H](C)O	4775229	PDMCCOZMSZMCBV-FPCVCCKLSA-N	400.516	0.225	10	40	HCCB	
CC(=O)OC[C@H]1O[C@@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8767064	DPAXDKFCBLGMIZ-RBGFHDKUSA-N	417.371	0.396	10	40	HCCB	biogenic,in-vitro
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3OC[C@@](O)(CO)[C@@H]3O)cc(O)c1C2=O	6501345	AEQMIFRODRFTJF-AQNXPRMDSA-N	402.355	0.001	10	40	HCCB	
CN1C(=O)C(=C[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)C(=O)N(C)C1=S	103855847	DVLNWJJKUHKMAP-JTQLQIEISA-N	402.457	0.192	10	40	HCCB	
NC(=O)CC[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O	5374862	SHPDEZPSKAKCRH-HQQGHWSLSA-N	407.473	0.723	10	40	HCCB	
COc1cc2c(cc1O)[C@@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@H]2O	4804582	AEAWUUSSBHHSNE-PFKHYPITSA-N	422.386	0.424	10	40	HCCB	in-vitro
COc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	9570404	MLKOLUTVIHWGID-UHFFFAOYSA-N	416.463	0.851	10	40	HCCB	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@H](C)O)CC2)cc1	4318055	RLYCPSRGNGQHBY-ZDUSSCGKSA-N	414.466	0.139	10	40	HCCB	
NC(=O)CC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O	5374860	SHPDEZPSKAKCRH-LCFDYFRESA-N	407.473	0.723	10	40	HCCB	
COc1cccc(N2C(=O)/C(=C/NCCCN3CCOCC3)C(=O)NC2=S)c1	20291352	VBJYXLWEBSUNQE-DTQAZKPQSA-N	404.492	0.639	10	40	HCCB	
COc1ccc(S(=O)(=O)Nc2ccc(O)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1	89434982	DBUFMEPXXAVTKE-UHFFFAOYSA-N	403.394	0.757	10	40	HCCB	
CC(=O)OC[C@@H]1O[C@@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8767057	DPAXDKFCBLGMIZ-UVPYHEFZSA-N	417.371	0.396	10	40	HCCB	biogenic,in-vitro
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc4c(c3)OCO4)CC2)cc1	36646451	ABXBLCGWMIJVGM-UHFFFAOYSA-N	418.475	0.823	10	40	HCCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	408905002	RSTXGXZRXCMEIN-VGOFMYFVSA-N	409.354	0.946	10	40	HCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)O	113832579	IBNSJSJXWJCPEL-UHFFFAOYSA-N	415.221	0.835	10	40	HCCB	
C[C@@H](O)CN(Cc1cc(O)c(CN(C[C@@H](C)O)C[C@@H](C)O)cc1O)C[C@@H](C)O	4775230	PDMCCOZMSZMCBV-KLHDSHLOSA-N	400.516	0.225	10	40	HCCB	
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(O)c(S(N)(=O)=O)c2)cc1	89490114	AAXFTILLCDIXEQ-UHFFFAOYSA-N	406.463	0.244	10	40	HCCB	
CN1C(=O)C(=CNc2cc3c(cc2Br)n(C)c(=O)n3C)C(=O)N(C)C1=O	408527198	CZOSWZVBALLYBO-UHFFFAOYSA-N	422.239	0.986	10	40	HCCB	
CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N(C)C1=S	409238686	KUQAFTGFEDAIAM-UHFFFAOYSA-N	403.460	0.523	10	40	HCCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)N1CCOCC1	4545615	WVJPHRLEIGCXSM-UHFFFAOYSA-N	419.459	0.237	10	40	HCCB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S	8659834	ROPGZSPNWASQKX-XNTDXEJSSA-N	412.471	0.757	10	40	HCCB	
COc1cc2c(cc1O)[C@@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@@H]2O	4804584	AEAWUUSSBHHSNE-KUVYRUGBSA-N	422.386	0.424	10	40	HCCB	in-vitro
COc1c2c(cc3c1[C@H](CN/C=C1\C(=O)NC(=O)N(C)C1=O)N(C)CC3)OCO2	20113588	XIZYIZJPUAYNGH-VNKGSWCUSA-N	402.407	0.135	10	40	HCCB	biogenic
CCN1C(=O)C(=CC2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S	984612	UKVHFOJFVAZTJW-UHFFFAOYSA-N	410.521	0.520	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)NCc3ccccn3)[C@@H](C(=O)N(C)C)C2)cc1	257213445	CHQQGVBUWUHFAF-HXUWFJFHSA-N	411.506	0.985	10	40	HCCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/NCCN1CCNCC1	19362684	IGBURRMRNMIFIZ-SDNWHVSQSA-N	422.283	0.411	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)c1	19950240	AARPKDZRYWGKSA-WYMLVPIESA-N	404.423	0.092	10	40	HCCB	
NC(=O)C[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O	5374906	LBYKRLFQPCJZGW-SERMCNLOSA-N	407.473	0.723	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)c1	19998000	AQNIBGKXNULPGQ-WYMLVPIESA-N	420.491	0.257	10	40	HCCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCCCN(C)C)C2=O)cc1OC	100929844	FFGIRUSSEVGZKZ-FYWRMAATSA-N	404.467	0.750	10	40	HCCB	
Nc1ccc(CNCCN(Cc2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575419913	AOBCAHZECONZOV-VQTJNVASSA-N	404.536	0.601	10	40	HCCB	
COc1ccc(N2CCN(C[C@@H](O)CN3CCN(Cc4ccon4)CC3)CC2)cc1	95466760	MXXACFSAAGLVEJ-NRFANRHFSA-N	415.538	0.984	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@@](O)(CO)[C@@H]3O)cc(O)c1C2=O	6501347	AEQMIFRODRFTJF-AABGKKOBSA-N	402.355	0.001	10	40	HCCB	biogenic
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1	20482203	TZNSIQUBUKHSMP-INIZCTEOSA-N	410.540	0.862	10	40	HCCB	
COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	21841361	JNECLSFFWVEUGK-UHFFFAOYSA-N	406.464	0.663	10	40	HCCB	
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H](CC(N)=O)C(=O)O)C2=O)cc1	5374938	SMXKKFZPIDXMGG-DREKTBMASA-N	407.473	0.641	10	40	HCCB	
CN1C(=O)C(=CNc2cc3nc(O)[nH]c3cc2N2CCOCC2)C(=O)N(C)C1=O	408531292	KGKZAMUBHHAIEA-UHFFFAOYSA-N	400.395	0.451	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O	13544887	DTTVUKLWJFJOHO-JGKOBSAESA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
N=C(N)NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1	101268500	KCBRSORSUFUYAX-UHFFFAOYSA-N	408.436	0.915	10	40	HCCB	
CC(=O)N1CCN(CCN/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)CC1	19361250	YVGFNJPJCJYIEE-GHRIWEEISA-N	415.519	0.380	10	40	HCCB	
COc1ccc(N2CCC(O)(CN(CCO)[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1	585282553	GRVYYZCMUCJRKQ-IBGZPJMESA-N	412.552	0.898	10	40	HCCB	
Cc1c2c(cc(=O)n1CCN1CCOCC1)N[N@@H+](c1nc3ccccc3s1)C2=O	669458774	FNLICUWTNXMWPL-UHFFFAOYSA-O	412.495	0.796	10	40	HCCB	
CN1CCN([C@@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)CC1	22594254	KUQFUMLQTVPIOL-PMACEKPBSA-N	417.554	0.453	10	40	HCCB	
OCCN1CCN(Cc2cc(Cl)cc(CN3CCN(CCO)CC3)c2O)CC1	19365171	RMJXZJOIRBELFC-UHFFFAOYSA-N	412.962	0.265	10	40	HCCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCO)c3ccco3)CC2)cc1	56946038	AJTAPGKMWPZZOS-GOSISDBHSA-N	416.478	0.376	10	40	HCCB	
COc1ccc(N2C(=O)/C(=C/NCCCN3CCOCC3)C(=O)NC2=S)cc1	20332648	JUVRFLFAVFRKMJ-DTQAZKPQSA-N	404.492	0.639	10	40	HCCB	
O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(c2ccccn2)CC1	4744341	CNLPWXRRBOOKRW-UHFFFAOYSA-N	418.457	0.899	10	40	HCCB	
CN1CCN([C@@H](CNC(=O)C(=O)NC(C)(C)C)c2ccc3c(c2)CCN3C)CC1	22734465	UHPRUSXIPUZVRK-IBGZPJMESA-N	401.555	0.998	10	40	HCCB	
Cn1c(N)c(/N=N\c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(C)c1=O	104090746	MNNMLRBRVKFNGX-MRCUWXFGSA-N	416.423	0.672	10	40	HCCB	
N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	9185592	BNHUKQZSNOYGSJ-DHIYZDIGSA-N	415.431	0.966	10	40	HCCB	
COc1ccc(N2CCC(O)(CN3CCN(C)C[C@@H](C(=O)N(C)C)C3)CC2)cc1	585282544	GLGNTJOWHWFHGW-GOSISDBHSA-N	404.555	0.978	10	40	HCCB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCN(C(C)=O)C1	585282861	IRUJHFBDLGCBNR-GOSISDBHSA-N	418.538	0.553	10	40	HCCB	
CC(=O)OC[C@H]1O[C@@H](OCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	35848767	DPAXDKFCBLGMIZ-IBEHDNSVSA-N	417.371	0.396	10	40	HCCB	in-vitro
NC(=O)C[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)O	5374907	LBYKRLFQPCJZGW-OYGDSYQHSA-N	407.473	0.723	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c1C2=O	106402640	DTTVUKLWJFJOHO-PFCZIJAMSA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
CCCCCCN1C(=O)/C(=C/N[C@@H](CCS(C)(=O)=O)C(=O)O)C(=O)NC1=S	20463105	IGOUEDXQVBTQMR-IIANPFDCSA-N	419.525	0.171	10	40	HCCB	
NC(=O)C1(N2CCOCC2)CCN(Cc2ccc(N3CCOCC3)c(F)c2)CC1	19658373	ONWRBNWITHJCIM-UHFFFAOYSA-N	406.502	0.814	10	40	HCCB	
O=C1c2c(O)cc(S(=O)(=O)O)c([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21	20192027	GGNWFGMEEKCPDG-UHFFFAOYSA-N	410.272	0.936	10	40	HCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575424551	BDHGRLCDUORFRL-SJORKVTESA-N	412.489	0.631	10	40	HCCB	
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NN1CCN(C)CC1	20157186	LCIBJXREBYOAFS-RGEXLXHISA-N	401.467	0.987	10	40	HCCB	
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1	2145136	UOPYQTDFDHPPFX-UHFFFAOYSA-N	419.440	0.686	10	40	HCCB	
CNC(=S)N(C)CCc1cc2c(c(OC)c1/C=C1\C(=O)NC(=O)N=C1O)OCO2	2381589	UDMCBZSWIQMBOA-UHFFFAOYSA-N	420.447	0.992	10	40	HCCB	
N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	102562937	BNHUKQZSNOYGSJ-SUCZFMDKSA-N	415.431	0.966	10	40	HCCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc2)SC1=S	5374735	UPYPPZWNKLUBDR-SERMCNLOSA-N	407.473	0.966	10	40	HCCB	
O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21	5390507	ZDHVBUZVBKISRJ-UHFFFAOYSA-N	412.490	0.450	10	40	HCCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NC[C@H]3CCCO3)C2=O)cc1OC	5703488	YEDWGNBVTLBRSG-FQZGENGWSA-N	403.435	0.977	10	40	HCCB	
Cc1cc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1NS(C)(=O)=O	12747121	FXVVAFSZFARVHV-UHFFFAOYSA-N	419.506	0.815	10	40	HCCB	
O=C1NC(=O)C(=Cc2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C(=O)N1	409183824	TUCZLVSZBNLCJV-UHFFFAOYSA-N	416.777	0.937	10	40	HCCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCOCC3)ccc21	252427605	SRATWNNQPJACCB-QUCCMNQESA-N	416.522	0.464	10	40	HCCB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccon2)c2ccc3c(c2)CCN3C)CC1	22734295	TYEBYJMARWMTRV-GOSISDBHSA-N	412.494	0.710	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	31425373	DTTVUKLWJFJOHO-CQYCCUBQSA-N	416.382	0.388	10	40	HCCB	biogenic,in-vitro
Oc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1CN1CCOCC1	31924776	XMPGJPGKKFHMHT-UHFFFAOYSA-N	407.511	0.594	10	40	HCCB	
Cn1c(N)c(/N=N/c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(C)c1=O	18182725	MNNMLRBRVKFNGX-QZQOTICOSA-N	416.423	0.672	10	40	HCCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NN1CCOCC1	112125774	VFQYCMQSMPEQQI-ATVHPVEESA-N	403.395	0.971	10	40	HCCB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CCCC2)cc1	22998785	TVCCXENJOQWNKM-FQEVSTJZSA-N	417.554	0.454	10	40	HCCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C/NCCCN(C)C)C2=O)cc1OC	1828137	FFGIRUSSEVGZKZ-SQFISAMPSA-N	404.467	0.750	10	40	HCCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCO)c3ccco3)CC2)cc1	56946037	AJTAPGKMWPZZOS-SFHVURJKSA-N	416.478	0.376	10	40	HCCB	
COc1c2c(cc3c1[C@@H](CN/C=C1\C(=O)N(C)C(=O)N=C1O)N(C)CC3)OCO2	104153121	XIZYIZJPUAYNGH-SEVUFMINSA-N	402.407	0.975	10	40	HCCB	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](C)O)CC2)cc1	4318056	RLYCPSRGNGQHBY-CYBMUJFWSA-N	414.466	0.139	10	40	HCCB	
CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N/C=C3\C(=O)NC(=O)N(C)C3=O)cc21	408526365	BEMAIAMMGCSCRZ-CMDGGOBGSA-N	402.367	0.755	10	40	HCCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NC[C@@H]3CCCO3)C2=O)cc1OC	5703482	YEDWGNBVTLBRSG-YEQVNJDRSA-N	403.435	0.977	10	40	HCCB	
CN1CCN(N/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)CC1	20327004	FDAICASSXUZNBT-JLHYYAGUSA-N	408.256	0.872	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)/C(=C\NCCN3CCNCC3)C(=O)N=C2S)c1	103111150	LNALEUPPICYLPS-OWBHPGMISA-N	419.507	0.242	10	40	HCCB	
OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@@H](O)[C@H](O)[C@H]1O	504736081	PERPNFLGJXUDDW-FSONJKCJSA-N	406.387	0.153	10	40	HCCB	
COc1ccc(N2CCC(O)(CN3CCN(C)C[C@H](C(=O)N(C)C)C3)CC2)cc1	585282545	GLGNTJOWHWFHGW-SFHVURJKSA-N	404.555	0.978	10	40	HCCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(N)=O	34807620	QFPNAYPTZQPSFL-QPEQYQDCSA-N	412.358	0.929	10	40	HCCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCOCC3)ccc21	22734076	SRATWNNQPJACCB-AZUAARDMSA-N	416.522	0.464	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)N=C(O)/C(=C/NCCN3CCOCC3)C2=O)c1	102690570	AARPKDZRYWGKSA-OWBHPGMISA-N	404.423	0.933	10	40	HCCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\NCCCN3CCOCC3)C2=O)c1	20292111	WQFJUYAYCJAUFX-FYWRMAATSA-N	418.450	0.482	10	40	HCCB	
CN1CCN([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)CC1	22594264	KUQFUMLQTVPIOL-UXHICEINSA-N	417.554	0.453	10	40	HCCB	
CN1CCN([C@H](CNC(=O)C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)CC1	22594269	KUQFUMLQTVPIOL-WOJBJXKFSA-N	417.554	0.453	10	40	HCCB	
CNC(=O)[C@H]1CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2O1	58379217	PWOKOWFWDJKILB-OAHLLOKOSA-N	402.432	0.024	10	40	HCCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	10907312	HUSWIHTXXIGOEX-UHFFFAOYSA-N	416.503	0.979	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@@H]3O)cc(O)c1C2=O	14814258	AEQMIFRODRFTJF-HSALFYBXSA-N	402.355	0.001	10	40	HCCB	biogenic
S=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1	9708806	LWRCSYYTKRIRBW-UHFFFAOYSA-N	416.511	0.858	10	40	HCCB	
COc1ccc(N2CCN(C(=O)c3snc4c(=O)n(C)c(=O)[nH]c34)CC2)cc1	49409772	UWSMPBFNJPEYSF-UHFFFAOYSA-N	401.448	0.654	10	40	HCCB	
COc1c2c(cc3c1[C@H](CN/C=C1\C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2	100757733	DVAHYNACRKHJMN-VNKGSWCUSA-N	418.475	0.300	10	40	HCCB	biogenic
COc1cc(N2C(=O)/C(=C\NCCN(C)C)C(=O)N=C2S)cc(OC)c1OC	103114365	SXDBZYYBNNSEKN-BENRWUELSA-N	408.480	0.907	10	40	HCCB	
CC(C)c1ccc(N2C(=O)/C(=C\NCCN3CCNCC3)C(=O)NC2=S)cc1	101362432	XKXKUXQAQXSAEV-LGMDPLHJSA-N	401.536	0.936	10	40	HCCB	
CN1CCN(N/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)CC1	2376172	FDAICASSXUZNBT-RAXLEYEMSA-N	408.256	0.668	10	40	HCCB	
COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@H]2O	4804583	AEAWUUSSBHHSNE-ZUVQBVFVSA-N	422.386	0.424	10	40	HCCB	in-vitro
CC1=NN(c2ccc(Br)c(C)c2C)C(=O)/C1=C\NC(CO)(CO)CO	408532151	MATNAOUPNLWORB-MLPAPPSSSA-N	412.284	0.978	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c1C2=O	253477262	DTTVUKLWJFJOHO-JYALATTJSA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
Nc1ccc(CNCCN(Cc2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575419911	AOBCAHZECONZOV-PMACEKPBSA-N	404.536	0.601	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O	79669766	AEQMIFRODRFTJF-XUVXKRRUSA-N	402.355	0.001	10	40	HCCB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)NC3=O)cc2)n1	17174118	NJOVIQBZPGLYOP-UHFFFAOYSA-N	416.419	0.556	10	40	HCCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\Nc3nn[nH]n3)C2=O)c(C)cc1Br	408526273	BJRSIJLWQSIEIB-VMPITWQZSA-N	406.200	1.158	10	40	HCCB	
Cc1cccc2c(=O)c(/C=C3\C(=O)N[C@@H](NN)N(c4ccccc4)C3=O)c(O)[nH]c12	19168431	FGPNHTBMVCYSKJ-VPFXQZGESA-N	405.414	0.835	10	40	HCCB	
COC(=O)[C@@H]1CN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C[C@@H](C)O1	95996073	OMLAUOKUGWHOQG-POAQFYNOSA-N	407.511	0.440	10	40	HCCB	
CS(=O)(=O)CC[C@H](N/C=C1\C(=O)N(c2ccc(F)cc2)C(=O)N=C1O)C(=O)O	102501438	ZNRQPEPPEXKKBY-KGTBHZDVSA-N	413.383	0.610	10	40	HCCB	
CN1CCN([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)CC1	22594259	KUQFUMLQTVPIOL-VQTJNVASSA-N	417.554	0.453	10	40	HCCB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3c(N)[nH]c(=O)[nH]c3=O)cc2)n1	18098358	WBCQMIOWOGTBRI-QURGRASLSA-N	402.396	0.960	10	40	HCCB	
COc1ccc(CCN2C(=O)/C(=C/NN3CCN(C)CC3)C(=O)N=C2O)cc1OC	20357428	BGWAKEJUGDCNPH-FYWRMAATSA-N	417.466	0.165	10	40	HCCB	
COc1c2c(cc3c1[C@H](CN/C=C1\C(=O)N(C)C(=O)N=C1O)N(C)CC3)OCO2	104153116	XIZYIZJPUAYNGH-RDQDRAATSA-N	402.407	0.975	10	40	HCCB	
CN(C)c1ccc2c(c1)OCCN2C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	72303726	WNOZVTGKBKLBIG-AWEZNQCLSA-N	420.491	0.644	10	40	HCCB	
C[C@H](O)CN(Cc1cc(O)c(CN(C[C@H](C)O)C[C@@H](C)O)cc1O)C[C@@H](C)O	4775231	PDMCCOZMSZMCBV-GEEKYZPCSA-N	400.516	0.225	10	40	HCCB	
O=C1c2ccccc2C(=O)C1(O)N1CCN(C2(O)C(=O)c3ccccc3C2=O)CC1	19362413	DUTWRLYJLOJLHP-UHFFFAOYSA-N	406.394	0.140	10	40	HCCB	
CN1C(=O)C(=C[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)C(=O)N(C)C1=S	103855843	DVLNWJJKUHKMAP-SNVBAGLBSA-N	402.457	0.192	10	40	HCCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NN1CCN(C)CC1	112287013	GFAMMCQGBRBFHZ-AQTBWJFISA-N	416.438	0.887	10	40	HCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575424548	BDHGRLCDUORFRL-DLBZAZTESA-N	412.489	0.631	10	40	HCCB	
Cc1ccc(N2N=C(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)NCC2=O)cc1	58420043	GLSXCXZBQFUPED-UHFFFAOYSA-N	420.473	0.497	10	40	HCCB	
NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)NC2=O)CC1	59488596	VMRWXXGZVUJYCV-UHFFFAOYSA-N	403.420	0.211	10	40	HCCB	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/c2nonc2/[N+]([O-])=N\c2nonc2N)CO1	44932710	OWGIZQPPDDXGFT-LOEKEGPCSA-N	400.268	0.310	10	40	HCCB	
O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1	20325530	SXKDLRQMEORYNZ-FOWTUZBSSA-N	406.483	0.765	10	40	HCCB	
COCCN1C(=O)CO[C@H]2CN(CC3(O)CCN(c4ccc(OC)cc4)CC3)C[C@@H]21	585282486	DYPPIBFIBQLPCQ-PMACEKPBSA-N	419.522	0.585	10	40	HCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1	17174257	ZPSNNQDIMNTLSB-UHFFFAOYSA-N	409.474	0.771	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c1C2=O	14814264	DTTVUKLWJFJOHO-ISDABALGSA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735238	VSWKVUCUMNMXFU-FQEVSTJZSA-N	401.555	0.998	10	40	HCCB	
CCCCCCN1C(=O)/C(=C/N[C@H](CCS(C)(=O)=O)C(=O)O)C(=O)NC1=S	20463109	IGOUEDXQVBTQMR-HCRIHEDKSA-N	419.525	0.171	10	40	HCCB	
Cc1cccc2c(=O)c(/C=C3\C(=O)N[C@H](NN)N(c4ccccc4)C3=O)c(O)[nH]c12	19168434	FGPNHTBMVCYSKJ-XISXUPMFSA-N	405.414	0.835	10	40	HCCB	
CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735235	VSWKVUCUMNMXFU-HXUWFJFHSA-N	401.555	0.998	10	40	HCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1	3067180	RLKJNDGTKNSXSK-UHFFFAOYSA-N	416.484	0.992	10	40	HCCB	
COCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(C)C2=O)c2ccccc21	409143821	IJPJEBALQSXVFT-ZROIWOOFSA-N	400.460	0.660	10	40	HCCB	
O=C1c2ccccc2C(=O)c2c3c(cc(NCCNCCO)c21)N(CCO)CCN3	5370857	NRNLGFHOVQJINB-UHFFFAOYSA-N	410.474	0.680	10	40	HCCB	
CN(C(=O)C1=NN(c2ccccc2)C(=O)C1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257333498	YBUWAHLTEXMYCM-QWFCFKBJSA-N	400.479	0.852	10	40	HCCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CCC(N)=O)C(=O)O)cc2)SC1=S	5374737	UPYPPZWNKLUBDR-OYGDSYQHSA-N	407.473	0.966	10	40	HCCB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)CC1	79486500	OHYLVNQWWXPSNA-UHFFFAOYSA-N	407.492	0.911	10	40	HCCB	
Cc1cc(O)n2ncc(C(=O)N3CCC[C@](O)(CN4CCN(C)CC4)CC3)c2n1	257202980	AODPPFBZTQFPBL-HXUWFJFHSA-N	402.499	0.348	10	40	HCCB	
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1	16838410	SFVGTJKYEDNUNO-IBGZPJMESA-N	404.511	0.321	10	40	HCCB	
CN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	2324348	OBGLQMQWGFAIMJ-BENRWUELSA-N	406.489	0.946	10	40	HCCB	
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1	16838408	SFVGTJKYEDNUNO-LJQANCHMSA-N	404.511	0.321	10	40	HCCB	
CC(=O)N1CCN(CCN/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)CC1	2591075	SAJFDIKLMXIWCK-FOWTUZBSSA-N	419.482	0.211	10	40	HCCB	
CC(=O)OC[C@@H]1O[C@@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12364534	DPAXDKFCBLGMIZ-XFIYOXNOSA-N	417.371	0.396	10	40	HCCB	biogenic,in-vitro
CCOc1ccc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)cc1	20025730	OPECBINTGNTFSH-DTQAZKPQSA-N	404.492	0.639	10	40	HCCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1	20482201	TZNSIQUBUKHSMP-MRXNPFEDSA-N	410.540	0.862	10	40	HCCB	
COc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9571117	RWZOGJNFCSIHRJ-UHFFFAOYSA-N	403.420	0.921	10	40	HCCB	
Cc1cc(O)n2ncc(C(=O)N3CCC[C@@](O)(CN4CCN(C)CC4)CC3)c2n1	257202979	AODPPFBZTQFPBL-FQEVSTJZSA-N	402.499	0.348	10	40	HCCB	
COc1ccc(CCN2C(=O)N=C(O)/C(=C/NN3CCN(C)CC3)C2=O)cc1OC	38181257	BGWAKEJUGDCNPH-SQFISAMPSA-N	417.466	0.801	10	40	HCCB	
CC(=O)N1CCN(CCN/C=C2/C(=O)N=C(S)N(c3ccc(F)cc3)C2=O)CC1	103104048	SAJFDIKLMXIWCK-VBKFSLOCSA-N	419.482	0.622	10	40	HCCB	
Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408595954	YCISLRGAOZILSL-OVCLIPMQSA-N	418.431	0.719	10	40	HCCB	
CNC(=O)[C@@H]1CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2O1	58379215	PWOKOWFWDJKILB-HNNXBMFYSA-N	402.432	0.024	10	40	HCCB	
COc1c2c(cc3c1[C@@H](CN/C=C1\C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2	20412184	DVAHYNACRKHJMN-YTRUQHMWSA-N	418.475	0.300	10	40	HCCB	biogenic
CN1CCN([C@H](CNC(=O)C(=O)NC(C)(C)C)c2ccc3c(c2)CCN3C)CC1	22734468	UHPRUSXIPUZVRK-LJQANCHMSA-N	401.555	0.998	10	40	HCCB	
COc1ccc(CCN2C(=O)N=C(O)/C(=C/NN3CCOCC3)C2=O)cc1OC	34237062	DMAPVBGIVIBPHQ-OWBHPGMISA-N	404.423	0.886	10	40	HCCB	
O=C1c2ccccc2C(=O)c2c(O)c(NCCCN(CCO)CCO)cc(O)c21	5393058	PYKCJLACRZVGNR-UHFFFAOYSA-N	400.431	0.962	10	40	HCCB	in-vivo
Nc1c(N2CCN(CCO)CC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O	20572336	PZKZQRMIXXDGHK-UHFFFAOYSA-N	410.474	0.563	10	40	HCCB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccon2)c2ccc3c(c2)CCN3C)CC1	22734292	TYEBYJMARWMTRV-SFHVURJKSA-N	412.494	0.710	10	40	HCCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\NCCN1CCOCC1	19360687	OYFMLCNJPFMNBH-KAMYIIQDSA-N	423.267	0.838	10	40	HCCB	
Cc1ccc(S(=O)(=O)NCC/N=[N+](\[O-])C2([N+](=O)[O-])COC(C)(C)OC2)cc1	22636785	PIVLLLVVYDKYFO-VLGSPTGOSA-N	402.429	0.992	10	40	HCCB	
CCc1cccc2c(/C=C3\C(=O)NC(=S)N(CCOC)C3=O)cn(CC(N)=O)c12	6285444	VJZLPYCBNYJHTG-OQLLNIDSSA-N	414.487	0.962	10	40	HCCB	
COc1ccc(N2CCC(O)(CN(CCO)[C@]3(C)CCS(=O)(=O)C3)CC2)cc1	585282554	GRVYYZCMUCJRKQ-LJQANCHMSA-N	412.552	0.898	10	40	HCCB	
CN1C(=O)C(=Cc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)C(=O)N(C)C1=O	4426531	JVEKZMSWGZQYGH-UHFFFAOYSA-N	410.386	0.554	10	40	HCCB	
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735032	UFGVRKMLIRRGSU-FQEVSTJZSA-N	417.554	0.236	10	40	HCCB	
CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C(=O)N(C)C1=O	4030404	AKUILZCAGOWXSQ-UHFFFAOYSA-N	415.406	0.730	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c1C2=O	6501346	AEQMIFRODRFTJF-UFYCRDLUSA-N	402.355	0.001	10	40	HCCB	biogenic
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1	20442173	DCQLMQXOWJNVTO-SAPNQHFASA-N	404.442	0.642	10	40	HCCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCOCC3)ccc21	22734079	SRATWNNQPJACCB-ICSRJNTNSA-N	416.522	0.464	10	40	HCCB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCN(C(C)=O)C1	585282870	IRUJHFBDLGCBNR-SFHVURJKSA-N	418.538	0.553	10	40	HCCB	
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735029	UFGVRKMLIRRGSU-HXUWFJFHSA-N	417.554	0.236	10	40	HCCB	
CC(=O)OC[C@H]1O[C@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13425107	DPAXDKFCBLGMIZ-OWYFMNJBSA-N	417.371	0.396	10	40	HCCB	in-vitro
COc1ccc(N2CCN3c4ccc(N)cc4CC4(C(=O)NC(=O)NC4=O)[C@@H]3C2)cc1	17027241	MRPSAKVJZBWHAN-SFHVURJKSA-N	421.457	0.881	10	40	HCCB	
CCCCCCN1C(=O)/C(=C\N[C@H](CCS(C)(=O)=O)C(=O)O)C(=O)N=C1S	103019511	IGOUEDXQVBTQMR-NLYDNYMLSA-N	419.525	0.583	10	40	HCCB	
COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575424550	BDHGRLCDUORFRL-IRXDYDNUSA-N	412.489	0.631	10	40	HCCB	
CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22734994	YZFBIBZLZIHEOY-HXUWFJFHSA-N	401.555	1.000	10	40	HCCB	
COc1ccc(-c2noc(CNC=C3C(=O)N(C)C(=S)N(C)C3=O)n2)cc1OC	20622542	HUTFTFYHOJLJQA-UHFFFAOYSA-N	417.447	0.943	10	40	HCCB	
CCc1cc(CN2CCN(CCO)CC2)c(O)c(CN2CCN(CCO)CC2)c1	22863045	UYYLUJHJTWTVPK-UHFFFAOYSA-N	406.571	0.174	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)NCc3ccccn3)[C@H](C(=O)N(C)C)C2)cc1	257213444	CHQQGVBUWUHFAF-FQEVSTJZSA-N	411.506	0.985	10	40	HCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O	1580990	DTPKHLIHZPJSFQ-UHFFFAOYSA-N	404.185	0.920	10	40	HCCB	
CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	5867615	KHHBGZHENGXACM-LFIBNONCSA-N	410.430	0.982	10	40	HCCB	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC	4115748	STWLDDHSRULJQM-AJNGGQMLSA-N	409.391	0.177	10	40	HCCB	
COc1c2c(cc3c1[C@@H](CN/C=C1\C(=O)NC(=O)N(C)C1=O)N(C)CC3)OCO2	20113591	XIZYIZJPUAYNGH-YTRUQHMWSA-N	402.407	0.135	10	40	HCCB	biogenic
COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3cnccn3)CC2)cc1	11796597	LYPYGSFHHDBVQK-UHFFFAOYSA-N	419.507	0.757	10	40	HCCB	
COc1cc(N2C(=O)/C(=C/NCCN(C)C)C(=O)NC2=S)cc(OC)c1OC	2303497	SXDBZYYBNNSEKN-ZRDIBKRKSA-N	408.480	0.495	10	40	HCCB	
CN1C(=O)C(=CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C)C1=O	9126915	PSVFTGZIANEBOK-UHFFFAOYSA-N	416.419	0.624	10	40	HCCB	
CCOc1ccc(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)cc1	19994834	VBZFVTIZRIDPRP-DTQAZKPQSA-N	403.508	0.212	10	40	HCCB	
Cc1ccc(S(=O)(=O)c2ccc(NNC=C3C(=O)NC(=O)NC3=O)cc2)cc1	6561605	VORTZHAOXCFACR-UHFFFAOYSA-N	400.416	0.994	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@@H](C(=O)N(C)C)C2)cc1	257339759	ZDBPHMGFZWIRMZ-LJQANCHMSA-N	414.510	0.955	10	40	HCCB	
CCOC(=O)c1cnc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]n2c1N	97944948	HZKHSZNLENQIFM-FMQUCBEESA-N	405.396	0.844	10	40	HCCB	
NS(=O)(=O)c1ccc(NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1	16428572	DBLRBOXRIWDMIW-UHFFFAOYSA-N	401.495	0.295	10	40	HCCB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/NCCN1CCNCC1	20188725	WXNGUWJGXHGBFC-SDNWHVSQSA-N	411.384	0.667	10	40	HCCB	
COc1ccc(N2CCN(CC(=O)Nc3c(C)nn(C)c3C)[C@H](C(N)=O)C2)cc1	257203026	AOINISJFNAUZOS-KRWDZBQOSA-N	400.483	0.660	10	40	HCCB	
CCCCCCN1C(=O)/C(=C\N[C@@H](CCS(C)(=O)=O)C(=O)O)C(=O)N=C1S	103019510	IGOUEDXQVBTQMR-WEHUKYGOSA-N	419.525	0.583	10	40	HCCB	
COc1ccc(N(CCC(N)=O)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1	12513716	HHRJLDMBYDOWGY-UHFFFAOYSA-N	417.466	0.663	10	40	HCCB	
Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1CN1CCOCC1	31624105	MNKGHMTYKRGTBW-UHFFFAOYSA-N	407.511	0.594	10	40	HCCB	
O=C1Nc2ccc(F)cc2/C1=c1/sc2n(c1=O)CN(c1ccc3c(c1)OCO3)CN=2	2341252	ZDQPADFFKIIHPG-MSUUIHNZSA-N	424.413	0.984	10	40	HCCB	
COC(=O)[C@H]1CN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C[C@@H](C)O1	95996072	OMLAUOKUGWHOQG-YVWKXTFCSA-N	407.511	0.440	10	40	HCCB	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	253477263	DTTVUKLWJFJOHO-YRXDMGLSSA-N	416.382	0.388	10	40	HCCB	endogenous,in-man
COCCNC(=O)Cn1nc(N2CCN(c3ccc(OC)cc3)CC2)ccc1=O	61720803	WASZZFBAJXYHGC-UHFFFAOYSA-N	401.467	0.341	10	40	HCCB	
CC(=O)OC[C@H]1O[C@@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	12364532	DPAXDKFCBLGMIZ-OLMNGRFOSA-N	417.371	0.396	10	40	HCCB	biogenic,in-vitro
COc1ccc(N2CCN(C(=O)COC(=O)[C@H](CC(C)C)NC(N)=O)CC2)cc1	7813657	ICABQCIBNQHFKZ-KRWDZBQOSA-N	406.483	0.970	10	40	HCCB