smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCCl)nc32)[C@H](O)[C@@H]1O	12405633	DFVOGXXNMGOAJH-PFHKOEEOSA-N	408.846	-0.466	50	1	HBGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376897	RDUDGDPTEQRJME-RPOMRMIKSA-N	408.948	-0.247	50	1	HBGF	
CO[C@@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2[N@@]1C	1857627515	DUHLFGNRFQUYQV-NLDMMKNZSA-N	410.858	-0.025	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5[C@H](O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718514	XSWISPGHSBMOGN-BLFWJCBTSA-N	422.484	-0.987	50	1	HBGF	
CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCl)cn2C)cn1C	835067	GNPKJTQEKURPJD-UHFFFAOYSA-N	410.866	-0.125	50	1	HBGF	
CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NN	28816947	UGZKQEQKKSESBU-UHFFFAOYSA-N	414.473	-0.616	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	299804630	RDUDGDPTEQRJME-QKIJTERISA-N	408.948	-0.247	50	1	HBGF	
Cc1nc2c(cc1C(=O)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O)c(=O)n(C)c(=O)n2C	15974053	BUXPQUUIVMTUOT-CSKARUKUSA-N	412.362	-0.642	50	3	HBGF	
O=C1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@@H](O)[C@H]5N4C1=O)C(=O)N23	238745726	ICKHXBRXCAORGF-IMRAWGHTSA-N	424.500	-0.331	50	1	HBGF	
COC(=O)[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29486530	GMUPQHVLHDYXJW-IVZWLZJFSA-N	412.719	-0.065	50	1	HBGF	
CN(C)CCSSCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	618007663	DPUVWURFHLFIML-UHFFFAOYSA-N	414.557	-0.117	50	1	HBGF	
O=C(O)C[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29485339	OLKRUBDTCFHTEF-IVZWLZJFSA-N	412.719	-0.747	50	1	HBGF	
CC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl	40952379	VZVSKJZHTBAPSJ-WFASDCNBSA-N	424.885	-0.721	50	1	HBGF	
NCCN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1	472892169	RIKOBEQEAWCHEG-UHFFFAOYSA-N	410.218	-0.092	50	1	HBGF	
N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)/C=C\c1ccc(O)cc1	95913890	CUXBICPZQSXIEU-VSHANZFSSA-N	421.402	-0.785	50	1	HBGF	biogenic,in-vitro
O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO	95808870	BMSTUPDAASUHFD-CGWPXPJMSA-N	411.455	-0.152	50	1	HBGF	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCl)[C@H](OC(C)=O)[C@H]1OC(C)=O	253681873	FRQAGJSNWYVMNG-TXUJKZCJSA-N	423.802	-0.576	50	1	HBGF	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCl)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253681855	FRQAGJSNWYVMNG-AMMHQNNLSA-N	423.802	-0.576	50	1	HBGF	
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CBr)C(=O)O	169325069	UWIZQNBFXRLYCL-BBBLOLIVSA-N	409.281	-0.911	50	1	HBGF	
O=C(OC(=O)[C@H]1C=CCCC1=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508149	RCJQRJXIQCHVDY-OEBJXSKSSA-N	422.386	-0.916	50	1	HBGF	
CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@@H](NC(=O)C=CC=CC=O)C(=O)N1C	2356598559	UITINDVBHJVYAN-ZMSDIMECSA-N	406.483	-0.320	50	1	HBGF	
O=C1CC[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23	40380513	ICKHXBRXCAORGF-ZJNFRVSGSA-N	424.500	-0.331	50	1	HBGF	in-vitro
CS(=O)(=O)OCCN[P@@]1(=O)OCC[C@H](OO)N1CCOS(C)(=O)=O	169319589	XYBMTTGYIWALNI-GTUYJWLHSA-N	412.379	-0.826	50	1	HBGF	
[N-]=[N+]=N[C@@H](CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	32061641	PVPPTIPJUGDMDY-RBXMUDONSA-N	423.167	-0.036	50	1	HBGF	
Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1	13612946	HQTKUXAQQZUVLE-UHFFFAOYSA-N	412.449	-0.025	50	1	HBGF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@@H]1OC(=O)[C@]3(C)[C@H]1[C@@]2(C)[C@H](Cl)[C@H](O)[C@@H]3O	2356583588	YXBBICUKBZSIMJ-GXBACPKSSA-N	400.811	-0.733	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5C(=O)C=C[C@@H](O)[C@@H]5N4C1=O)C(=O)N23	169413733	RCODXLGTKJXDNC-FCKLEMRSSA-N	420.468	-0.779	50	1	HBGF	
Cn1cnc(C[C@H](N)C(=O)O)c1SSc1c(C[C@H](N)C(=O)O)ncn1C	14589075	WDDONTKXWRIRLZ-YUMQZZPRSA-N	400.486	-0.138	50	1	HBGF	biogenic
CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2[N@@]1C	1857627516	DUHLFGNRFQUYQV-QVWYDAJMSA-N	410.858	-0.025	50	1	HBGF	
CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C	238773458	UITINDVBHJVYAN-CAYPRPDESA-N	406.483	-0.320	50	1	HBGF	
CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)C=CC=CC=O)C(=O)N1C	2356598560	UITINDVBHJVYAN-ZOBUZTSGSA-N	406.483	-0.320	50	1	HBGF	
CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC/C=N/NC(=O)CN(C)C	13442654	LFNDYSQYDULBNL-UWSDUSPXSA-N	415.491	-0.092	50	1	HBGF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2N1C	139216951	DUHLFGNRFQUYQV-CEUWUCMESA-N	410.858	-0.439	50	1	HBGF	
O=C(CC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1	299829066	PLDNOPUDDWNKRD-JRGWAENISA-N	404.335	-0.089	50	1	HBGF	
COC(=O)N[C@H](C(=O)OC)[C@H](Cc1c(C)nc2n(C)c3[nH]cnc3c(=O)n12)OO	86004119	FRYWGCQTDZARGT-UWVGGRQHSA-N	408.371	-0.484	50	1	HBGF	endogenous,in-man
O=C1C=C[C@@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	195515221	RCODXLGTKJXDNC-BDFRELLZSA-N	420.468	-0.779	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	253706322	RDUDGDPTEQRJME-LIMHDUPSSA-N	408.948	-0.247	50	1	HBGF	
Nc1nc(/N=N/NC(=O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13517343	FRCZAXHJFIDTEK-UBEDBUPSSA-N	414.382	-0.551	50	1	HBGF	
COC(=O)N[C@H](C(=O)OC)[C@@H](Cc1c(C)nc2n(C)c3[nH]cnc3c(=O)n12)OO	86004121	FRYWGCQTDZARGT-ZJUUUORDSA-N	408.371	-0.484	50	1	HBGF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N1CCOCC1)B(O)O	195148104	OHCYWGHHMGJHHT-IRXDYDNUSA-N	407.276	-0.112	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	299804631	RDUDGDPTEQRJME-RJCFDSGOSA-N	408.948	-0.247	50	1	HBGF	
Cn1cnc(C[C@@H](N)C(=O)O)c1SSc1c(C[C@@H](N)C(=O)O)ncn1C	14589072	WDDONTKXWRIRLZ-HTQZYQBOSA-N	400.486	-0.138	50	1	HBGF	biogenic
N=c1[nH]c(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1	1857547156	CRMCREHLUPUQAV-UHFFFAOYSA-N	416.423	-0.206	50	1	HBGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	85859868	CUXBICPZQSXIEU-IMQPPKOLSA-N	421.402	-0.785	50	1	HBGF	in-man
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	253706325	RDUDGDPTEQRJME-MDMQBTJYSA-N	408.948	-0.247	50	1	HBGF	
C[C@@H]1CCC(=O)C[C@H](OOS(=O)(=O)O)[C@H](OCOS(=O)(=O)O)CC(=O)O1	2356637814	GUWUNAHQQYZJNO-QNSHHTMESA-N	422.386	-0.657	50	1	HBGF	
COC(=O)[P@@](=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO	33815356	CHYBWRIWMBQKNC-IVZWLZJFSA-N	412.719	-0.065	50	1	HBGF	
CS(=O)(=O)OCCN[P@]1(=O)OCC[C@H](OO)N1CCOS(C)(=O)=O	169319590	XYBMTTGYIWALNI-AUADJRAKSA-N	412.379	-0.826	50	1	HBGF	
C[C@H](Cl)[C@@]1(O)C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	238739215	CGCFGXYYCACKOW-RJBDXBTLSA-N	403.859	-0.423	50	1	HBGF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@H]12	2356565862	NYXRAMZXDCVANM-BHQCHZOVSA-N	424.446	-0.474	50	1	HBGF	
Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccccc1S(N)(=O)=O	13612943	WVGAHFJRSONPTP-UHFFFAOYSA-N	412.449	-0.025	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]2(O)CCl	2356426082	PFHOYQHWXNZFKM-HSGDGRRWSA-N	416.854	-0.336	50	1	HBGF	
NNC(=O)[C@H](O)[C@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657167	XRUWGVSNOIURGT-CABCVRRESA-N	404.329	-0.306	50	1	HBGF	
CSCC[C@H](N)C(=O)N[C@H](CNC(=O)CI)C(=O)O	26664114	XBUQXRXBWLDSLX-NKWVEPMBSA-N	403.242	-0.813	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@H]1C[C@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23	195515219	RCODXLGTKJXDNC-VSDMUNCGSA-N	420.468	-0.779	50	1	HBGF	
CO[C@@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2[N@]1C	1857627517	DUHLFGNRFQUYQV-WUGCPRDXSA-N	410.858	-0.025	50	1	HBGF	
O=C1C=C[C@@H](O)[C@@H]2[C@@H]1C[C@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	254078690	RCODXLGTKJXDNC-ASDFFWPPSA-N	420.468	-0.779	50	1	HBGF	
CC(C)(OO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C=C2[C@@]3(C)CC[C@@H](O)[C@]2(CC1)O3	2356365834	SOFQIRMVHXETIZ-OSSPHPIOSA-N	416.467	-0.468	50	1	HBGF	
Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1	13612932	LMEHBRGQNPRHBJ-UHFFFAOYSA-N	412.449	-0.025	50	1	HBGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291514	RDUDGDPTEQRJME-VSHRLESJSA-N	408.948	-0.247	50	1	HBGF	
O=C(OC(=O)[C@@H]1C=CCCC1=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238750245	RCJQRJXIQCHVDY-YVBYILNMSA-N	422.386	-0.916	50	1	HBGF	
NCCNCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1	1772620794	ZKLJHOBYRQJWEB-INIZCTEOSA-N	400.220	-0.371	50	1	HBGF	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	33857579	FRQAGJSNWYVMNG-YMILTQATSA-N	423.802	-0.576	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5[C@@H]([C@H](O)C=C[C@H]5O)N4C1=O)C(=O)N23	2356718513	XSWISPGHSBMOGN-ASNKKWNRSA-N	422.484	-0.987	50	1	HBGF	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253681861	FRQAGJSNWYVMNG-HSZNGYFJSA-N	423.802	-0.576	50	1	HBGF	
CC(C)(OO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C=C2[C@@]3(C)CC[C@H](O)[C@]2(CC1)O3	2356365832	SOFQIRMVHXETIZ-IDBPNDSKSA-N	416.467	-0.468	50	1	HBGF	
CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2[N@]1C	1857627514	DUHLFGNRFQUYQV-LMLNGYALSA-N	410.858	-0.025	50	1	HBGF	
N#CC(=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)COC(=O)C=Cc1ccc(O)cc1	2356671562	CUXBICPZQSXIEU-XZEJUNMKSA-N	421.402	-0.785	50	1	HBGF	
Cc1cn([C@@H]2C=C[C@H](COC(=O)CNNC(=O)c3ccncc3)O2)c(=O)[nH]c1=O	3639648	CSAAOMBCPFCSFJ-KGLIPLIRSA-N	401.379	-0.829	50	1	HBGF	
O=C1C=C[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	195515223	RCODXLGTKJXDNC-OABRHTCVSA-N	420.468	-0.779	50	1	HBGF	
CC1=C(C(=O)NNC(N)=S)C(c2ccco2)C(C(=O)NNC(N)=S)=C(C)N1	66073984	BXMIEEXAAHKKBQ-UHFFFAOYSA-N	409.497	-0.757	50	1	HBGF	
O=C1NC(NNC(=O)c2ccccc2)=N[C@@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1	103168207	CVEKAUBPQTVDAA-OXQOHEQNSA-N	412.450	-0.883	50	1	HBGF	
O=C1N2[C@@H]3[C@H](O)C=C[C@H](O)[C@@H]3C[C@@]23SS[C@@]12CC1=CC=C[C@@H](O)[C@H]1N2C3=O	2356581275	QQJSAUCLZJFHSB-GZVWQZOWSA-N	406.485	-0.246	50	1	HBGF	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	27987897	FRQAGJSNWYVMNG-GZFHQYITSA-N	423.802	-0.576	50	1	HBGF	
NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1	13612935	QVRLXHPRAMATGX-UHFFFAOYSA-N	416.412	-0.194	50	1	HBGF	
N#CC(=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)COC(=O)C=Cc1ccc(O)cc1	2356671561	CUXBICPZQSXIEU-MTEHYEEQSA-N	421.402	-0.785	50	1	HBGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2F)c1CN1CCOCC1	15994202	MJXABYHIOCWBSS-UKWGHVSLSA-N	415.389	-0.032	50	1	HBGF	
NC1=NON[C@@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1	28529847	HCKDRYSLMNQTIQ-RYSHLGEFSA-N	400.447	-0.429	50	1	HBGF	
NC1=NON[C@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1	28529845	HCKDRYSLMNQTIQ-HTSKKZFISA-N	400.447	-0.429	50	1	HBGF	
NC1=NON[C@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1	28529849	HCKDRYSLMNQTIQ-BSBIIUPLSA-N	400.447	-0.429	50	1	HBGF	
CC(C)(OO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C2[C@@]3(C)CC[C@@H](O)[C@]2(CC1)O3	2356365833	SOFQIRMVHXETIZ-KIIDJERFSA-N	416.467	-0.468	50	1	HBGF	
CCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O	169347647	HHBAWUXHCAQVDM-UBHSHLNASA-N	411.459	-0.730	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40685175	RDUDGDPTEQRJME-OAUVSVCCSA-N	408.948	-0.247	50	1	HBGF	
O=C1N2[C@@H]3[C@H](O)C=C[C@H](O)[C@@H]3C[C@@]23SS[C@@]12CC1=CC=C[C@H](O)[C@H]1N2C3=O	2356581278	QQJSAUCLZJFHSB-WQJZKWBDSA-N	406.485	-0.246	50	1	HBGF	
O=C1CC[C@H](O)[C@@H]2[C@@H]1C[C@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	2356718190	NOMAQNRAYYWNOP-BXOVPUPDSA-N	422.484	-0.555	50	1	HBGF	
CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	29048601	ICLQODHOJUDQPS-ALHMESIBSA-N	408.948	-0.343	50	1	HBGF	
O=C(OC(=O)[C@H]1C=CCCC1=O)c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508145	RCJQRJXIQCHVDY-KVXYCVLTSA-N	422.386	-0.916	50	1	HBGF	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	27987906	FRQAGJSNWYVMNG-ZIRHEVKLSA-N	423.802	-0.576	50	1	HBGF	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	27987891	FRQAGJSNWYVMNG-RBRCJPGISA-N	423.802	-0.576	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CO	85960214	WHILMLOPVJMGGT-ONCJGSTBSA-N	416.854	-0.334	50	1	HBGF	
CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1	3946251	ZNRASZDIBTZDBY-OCASPTHESA-N	409.819	-0.109	50	1	HBGF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCCl)C3=O)N1C[C@H]1N[C@H]12	101481293	TXYDZTOBPFDSEQ-XIVHWCCNSA-N	410.858	-0.391	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	105558574	RCODXLGTKJXDNC-BXOVPUPDSA-N	420.468	-0.779	50	1	HBGF	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	31416886	FRQAGJSNWYVMNG-JPIRQXTESA-N	423.802	-0.576	50	1	HBGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)COC(=O)/C=C/c1ccc(O)cc1	85859852	CUXBICPZQSXIEU-UINWTBEMSA-N	421.402	-0.785	50	1	HBGF	in-man
O=C1C=C[C@@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23	238759806	RCODXLGTKJXDNC-OUMCSONXSA-N	420.468	-0.779	50	1	HBGF	
CS(=O)(=O)OCCN[P@@]1(=O)OCC[C@@H](OO)N1CCOS(C)(=O)=O	169319584	XYBMTTGYIWALNI-PVBMHHQDSA-N	412.379	-0.826	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5[C@@H]([C@@H](O)C=C[C@H]5O)N4C1=O)C(=O)N23	2356718512	XSWISPGHSBMOGN-ANGHKVDMSA-N	422.484	-0.987	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5C(=O)CC[C@@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718191	NOMAQNRAYYWNOP-HYQVBZNGSA-N	422.484	-0.555	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	84603219	RCODXLGTKJXDNC-UORGKRBOSA-N	420.468	-0.779	50	1	HBGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291508	RDUDGDPTEQRJME-DDRSPRKVSA-N	408.948	-0.247	50	1	HBGF	
NNC(=O)[C@@H](O)[C@@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657170	XRUWGVSNOIURGT-LSDHHAIUSA-N	404.329	-0.306	50	1	HBGF	
CCOC(=O)[C@@H]1CC(=NNC(=O)CCn2ccc(O)nc2=O)C[C@H]1C(=O)OCC	653795098	IAKSDPDPCAPHPT-CHWSQXEVSA-N	408.411	-0.036	50	1	HBGF	
CC[C@H](C)C(C(=O)N/N=C1/SCC(=O)N1C)C(=O)N/N=C1/SCC(=O)N1C	6005272	NYNFYQSQKXBYMK-LGOARAKJSA-N	414.513	-0.167	50	1	HBGF	
CSCC[C@@H](N)C(=O)N[C@@H](CNC(=O)CI)C(=O)O	26664099	XBUQXRXBWLDSLX-RQJHMYQMSA-N	403.242	-0.813	50	1	HBGF	
NNC(=O)[C@@H](O)[C@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657168	XRUWGVSNOIURGT-GJZGRUSLSA-N	404.329	-0.306	50	1	HBGF	
Cc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	299819120	BFZAIBVHVHIVDR-LCVGJYILSA-N	416.430	-0.062	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl	523041568	MMJRTQVKSDYEAG-JWPSKLIISA-N	416.854	-0.334	50	1	HBGF	biogenic
C[C@H](O)[C@@H]1OC(=O)C=C2[C@]3(C)[C@H](Cl)[C@H](O)[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]34)[C@H]3O[C@@]213	2356583590	YXBBICUKBZSIMJ-VUMZZDFBSA-N	400.811	-0.733	50	1	HBGF	
CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@@H](NC(=O)C=CC=CC=O)C(=O)N1C	2356598557	UITINDVBHJVYAN-UXLLHSPISA-N	406.483	-0.320	50	1	HBGF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](CNC(=O)CI)O2)c(=O)[nH]c1=O	25999103	NWGXFMGORNLEMS-NQMVMOMDSA-N	409.180	-0.955	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl	2356426083	PFHOYQHWXNZFKM-PSYNWTARSA-N	416.854	-0.336	50	1	HBGF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@]3(C)[C@H]1[C@@]2(C)[C@H](Cl)[C@H](O)[C@@H]3O	2356583587	YXBBICUKBZSIMJ-BOPHJMDZSA-N	400.811	-0.733	50	1	HBGF	
CSCC[C@H](N)C(=O)N[C@@H](CNC(=O)CI)C(=O)O	26664104	XBUQXRXBWLDSLX-BQBZGAKWSA-N	403.242	-0.813	50	1	HBGF	
NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1	13612948	NNOQYOQAMVAXME-UHFFFAOYSA-N	416.412	-0.194	50	1	HBGF	
COC(=O)N[C@@H](C(=O)OC)[C@H](Cc1c(C)nc2n(C)c3[nH]cnc3c(=O)n12)OO	86004124	FRYWGCQTDZARGT-VHSXEESVSA-N	408.371	-0.484	50	1	HBGF	endogenous,in-man
C[C@@H]1CCC(=O)C[C@@H](OOS(=O)(=O)O)[C@H](OCOS(=O)(=O)O)CC(=O)O1	2356637815	GUWUNAHQQYZJNO-SZEHBUNVSA-N	422.386	-0.657	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl	523041570	MMJRTQVKSDYEAG-KPSOQAITSA-N	416.854	-0.334	50	1	HBGF	biogenic
Nc1ncnc2c1c(I)nn2[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	49031187	BAEHESBBPXNPGW-VITAEQTISA-N	411.587	-0.129	50	1	HBGF	
Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccc(S(N)(=O)=O)cc1	13612928	HAQVUCZGHWJLBX-UHFFFAOYSA-N	412.449	-0.025	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	299836016	XSWISPGHSBMOGN-UEEIMCCISA-N	422.484	-0.987	50	1	HBGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	257400319	CUXBICPZQSXIEU-YLWITVLDSA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40442339	RDUDGDPTEQRJME-TYDXYOLBSA-N	408.948	-0.247	50	1	HBGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)COC(=O)/C=C/c1ccc(O)cc1	85859859	CUXBICPZQSXIEU-UMDOPEMRSA-N	421.402	-0.785	50	1	HBGF	in-man
CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376895	RDUDGDPTEQRJME-ROAUBFLMSA-N	408.948	-0.247	50	1	HBGF	
O=C(N/N=C/c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299830479	WYCUAXOJMHRSFR-QFQZUDAASA-N	420.393	-0.232	50	1	HBGF	
CC(C)(OO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=C2[C@@]3(C)CC[C@H](O)[C@]2(CC1)O3	2356365835	SOFQIRMVHXETIZ-VYMOYBKPSA-N	416.467	-0.468	50	1	HBGF	
C[C@H](NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)CCc1ccccc1	45288291	AQRUGCSTLARDNR-AWEZNQCLSA-N	405.455	-0.605	50	1	HBGF	
CC(C)(OO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C=C2[C@@]3(C)CC[C@H](O)[C@]2(CC1)O3	70453998	SOFQIRMVHXETIZ-QTIXXKCTSA-N	416.467	-0.468	50	1	HBGF	biogenic,in-vitro
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	2356426081	PFHOYQHWXNZFKM-FADIKXTBSA-N	416.854	-0.336	50	1	HBGF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@]3(C)[C@H](Cl)[C@H](O)[C@H](O)[C@]4(C)C(=O)O[C@@H]([C@@H]5O[C@@]215)[C@H]34	2356583589	YXBBICUKBZSIMJ-LJSPXHQFSA-N	400.811	-0.733	50	1	HBGF	
Cc1cn([C@H]2C=C[C@@H](COC(=O)CNNC(=O)c3ccncc3)O2)c(=O)[nH]c1=O	28095912	CSAAOMBCPFCSFJ-UONOGXRCSA-N	401.379	-0.829	50	1	HBGF	
CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)C=CC=CC=O)C(=O)N1C	2356598558	UITINDVBHJVYAN-YQQAZPJKSA-N	406.483	-0.320	50	1	HBGF	
N#C/C(=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	14455134	CUXBICPZQSXIEU-JMTQLCOQSA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
Cc1ccc(NC(=O)/C(NNC(=O)C[N+](C)(C)C)=C2/N=c3ccccc3=NC2=O)cc1	38167907	UIQUMZQHLXMEIJ-UHFFFAOYSA-O	421.481	-0.048	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	299804632	RDUDGDPTEQRJME-XCPFYNSGSA-N	408.948	-0.247	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5[C@H](O)C=C[C@@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718515	XSWISPGHSBMOGN-WWAQSEHTSA-N	422.484	-0.987	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@H]1C[C@]13SS[C@]4(C[C@H]5C(=O)C=C[C@@H](O)[C@@H]5N4C1=O)C(=O)N23	195515218	RCODXLGTKJXDNC-XXMGMCBQSA-N	420.468	-0.779	50	1	HBGF	
Cc1cn([C@@H]2C=C[C@@H](COC(=O)CNNC(=O)c3ccncc3)O2)c(=O)[nH]c1=O	28095917	CSAAOMBCPFCSFJ-KBPBESRZSA-N	401.379	-0.829	50	1	HBGF	
CS(=O)(=O)OCCN[P@]1(=O)OCC[C@@H](OO)N1CCOS(C)(=O)=O	169319587	XYBMTTGYIWALNI-CLTRCRFRSA-N	412.379	-0.826	50	1	HBGF	
CSCC[C@@H](N)C(=O)N[C@H](CNC(=O)CI)C(=O)O	26664109	XBUQXRXBWLDSLX-RNFRBKRXSA-N	403.242	-0.813	50	1	HBGF	
C/C(=N\NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(=N)[nH]1)c1ccncc1	1857605530	GMKRIMHCHCHCCT-UFFVCSGVSA-N	400.424	-0.124	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5C(=O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23	2356718192	NOMAQNRAYYWNOP-LYHHUQLASA-N	422.484	-0.555	50	1	HBGF	
CCOC(=O)[C@H]1CC(=NNC(=O)CCn2ccc(O)nc2=O)C[C@H]1C(=O)OCC	653798227	IAKSDPDPCAPHPT-BETUJISGSA-N	408.411	-0.036	50	1	HBGF	
Cn1c(=O)c2c(ncn2CC(=O)NN/C=C2\C=NN=C2c2ccc(F)cc2)n(C)c1=O	13132473	NNSIMRVECZXSLP-KPKJPENVSA-N	424.396	-0.434	50	3	HBGF	
NNC(=O)[C@H](O)[C@@H](O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657169	XRUWGVSNOIURGT-HUUCEWRRSA-N	404.329	-0.306	50	1	HBGF	
O=C(OC(=O)[C@@H]1C=CCCC1=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508148	RCJQRJXIQCHVDY-MAOBWNHYSA-N	422.386	-0.916	50	1	HBGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291504	RDUDGDPTEQRJME-WNHKVWTESA-N	408.948	-0.247	50	1	HBGF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCCl)C3=O)N1C[C@H]1N[C@H]12	101481291	TXYDZTOBPFDSEQ-GGOTUNQTSA-N	410.858	-0.391	50	1	HBGF	
CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1	13908168	ZNRASZDIBTZDBY-VEVAPSHJSA-N	409.819	-0.109	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]2(O)CCl	2356426084	PFHOYQHWXNZFKM-WDEXMCMFSA-N	416.854	-0.336	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@@H]5N4C1=O)C(=O)N23	254078693	RCODXLGTKJXDNC-KOAUMQQGSA-N	420.468	-0.779	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23	299831118	NOMAQNRAYYWNOP-IMHILIGISA-N	422.484	-0.555	50	1	HBGF	
O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO	95809021	BMSTUPDAASUHFD-HTDWRCPXSA-N	411.455	-0.152	50	1	HBGF	
CC[C@@H](C)C(C(=O)N/N=C1/SCC(=O)N1C)C(=O)N/N=C1/SCC(=O)N1C	6005271	NYNFYQSQKXBYMK-UIYRJNGCSA-N	414.513	-0.167	50	1	HBGF	
CC1=C(C(=O)NNC(N)=S)C(c2ccccc2)C(C(=O)NNC(N)=S)=C(C)N1	66073985	HZLKJUOCNGZYCG-UHFFFAOYSA-N	419.536	-0.350	50	1	HBGF	
NC1=NON[C@@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@@H]1CN1CCCCC1	28529843	HCKDRYSLMNQTIQ-LHHXSVIOSA-N	400.447	-0.429	50	1	HBGF	
C=CCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1	40810464	ZWSKXIXCOOLUTG-VZFXHFQQSA-N	417.407	-0.948	50	1	HBGF	
C[C@@H](O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@@H](O)[C@@H]3Cl)[C@H]3O[C@@]231	144204014	YXBBICUKBZSIMJ-JKMAYAQTSA-N	400.811	-0.733	50	1	HBGF	
CC1(C)[C@@H](O)[C@H](Cl)[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](O)[C@]3(C[C@@]4(C)O)[C@H](O)[C@@H](O)[C@@]21O	1857578075	LRYDFYCMDMTCOY-ROALEBRCSA-N	420.930	-0.644	50	1	HBGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2CC3CCN2CC3)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	253706328	RDUDGDPTEQRJME-PZHNYZIQSA-N	408.948	-0.247	50	1	HBGF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C=O)CC[C@@H]12	238740079	NYXRAMZXDCVANM-ZZUDKBFTSA-N	424.446	-0.474	50	1	HBGF	
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	13833688	BAEHESBBPXNPGW-BHBWVORQSA-N	411.587	-0.129	50	1	HBGF	
CO[C@H](CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6483258	GOBHCHXDANJDHX-SGIHWFKDSA-N	412.180	-0.700	50	1	HBGF	
Cn1c(=O)n(C)c(=O)n(CCCCCCCCCC[S@](=O)CC(=O)NN)c1=O	84704385	CVUHKHMQXSXTTQ-MUUNZHRXSA-N	417.532	-0.895	50	1	HBGF	
O=C1N2[C@@H]3C(=CC=C[C@H]3O)C[C@@]23SS[C@@]12C[C@H]1[C@@H](O)C=C[C@@H](O)[C@H]1N2C3=O	2356581277	QQJSAUCLZJFHSB-JMLDYYOESA-N	406.485	-0.246	50	1	HBGF	
N#C/C(=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	14455132	CUXBICPZQSXIEU-ZLRKTCLMSA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26291512	RDUDGDPTEQRJME-PSPXDGAGSA-N	408.948	-0.247	50	1	HBGF	
NC1=NON[C@@H]1N1N=N[C@H](C(=O)N/N=C/c2ccncc2)[C@H]1CN1CCCCC1	35983668	HCKDRYSLMNQTIQ-ANZZEEFVSA-N	400.447	-0.429	50	1	HBGF	
O=C(N/N=C/c1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299827003	ONCIISAWBILEON-CGRBCIRLSA-N	402.403	-0.371	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	238754252	PFHOYQHWXNZFKM-VIDAOURHSA-N	416.854	-0.336	50	1	HBGF	
O=C1N2[C@@H]3C(=CC=C[C@@H]3O)C[C@@]23SS[C@@]12C[C@H]1[C@@H](O)C=C[C@@H](O)[C@H]1N2C3=O	2356581276	QQJSAUCLZJFHSB-JEHMZFCXSA-N	406.485	-0.246	50	1	HBGF	
C[C@H]1OC2=C(C(=O)[C@]3(O)C[C@@]45SS[C@@](CO)(NC4=O)C(=O)N5[C@@H]3C2)C1(C)C	14653156	OSRGMDLTJLMMIF-KCJKAOPISA-N	412.489	-0.100	50	1	HBGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	14455131	CUXBICPZQSXIEU-GJLLESIPSA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253681867	FRQAGJSNWYVMNG-LNNMMNKASA-N	423.802	-0.576	50	1	HBGF	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O	95808338	IIIUQVNIBYOFQD-QQTVIOLOSA-N	411.455	-0.153	50	1	HBGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	14455133	CUXBICPZQSXIEU-RVKXVVCASA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](C)NC(C)=O	64447844	CLIQFSKAZWONHK-GVXVVHGQSA-N	420.894	-0.801	50	1	HBGF	
COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@H]3O)CCCC2)c1	36092986	QVKRFRPFNMDNDV-XJKSGUPXSA-N	405.407	-0.233	50	1	HBGF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NNc1ccccc1)C(C)C	64600145	CFJWEIGSIJDXMY-QRTARXTBSA-N	420.514	-0.371	50	1	HBGF	
O=C1CC[C@@H](O)[C@@H]2[C@@H]1C[C@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	2356718193	NOMAQNRAYYWNOP-WCQDMMRMSA-N	422.484	-0.555	50	1	HBGF	
C=C1C(=O)O[C@@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@H]12	2356565865	NYXRAMZXDCVANM-RJJZMVLGSA-N	424.446	-0.474	50	1	HBGF	
[N-]=[N+]=N[C@@H](CI)c1cn(COC(CO)CO)c(=O)[nH]c1=O	27418211	DOOKZEDIWWHIBW-QMMMGPOBSA-N	411.156	-0.350	50	1	HBGF	
O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23	85558720	RCODXLGTKJXDNC-ODWYQEHYSA-N	420.468	-0.779	50	1	HBGF	
[N-]=[N+]=N[C@H](CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	17217922	PVPPTIPJUGDMDY-BZNPZCIMSA-N	423.167	-0.036	50	1	HBGF	
Cn1c(=O)n(C)c(=O)n(CCCCCCCCCC[S@@](=O)CC(=O)NN)c1=O	84704382	CVUHKHMQXSXTTQ-NDEPHWFRSA-N	417.532	-0.895	50	1	HBGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	257400320	CUXBICPZQSXIEU-YSNBJGHDSA-N	421.402	-0.785	50	1	HBGF	endogenous,in-man
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCl)C3=O)N1C[C@@H]1[C@H]2N1C	139216837	DUHLFGNRFQUYQV-SZGJUBACSA-N	410.858	-0.439	50	1	HBGF	
C=C1C(=O)O[C@@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@@H]12	2356565863	NYXRAMZXDCVANM-CESLEGSUSA-N	424.446	-0.474	50	1	HBGF	
COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@@H]3O)CCCC2)c1	36092985	QVKRFRPFNMDNDV-BBRMVZONSA-N	405.407	-0.233	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CO	85960218	WHILMLOPVJMGGT-BQPPTCRNSA-N	416.854	-0.334	50	1	HBGF	
C[C@@H]1CCC(=O)C[C@H](OOS(=O)(=O)O)[C@@H](OCOS(=O)(=O)O)CC(=O)O1	238763493	GUWUNAHQQYZJNO-JEZHCXPESA-N	422.386	-0.657	50	1	HBGF	
N=c1[nH]c(C(=O)N/N=C/c2ccc(O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1	1857603754	YINDRUSRMMISNK-DJKKODMXSA-N	401.408	-0.203	50	1	HBGF	
CO[C@@H](CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6483164	GOBHCHXDANJDHX-AXTSPUMRSA-N	412.180	-0.700	50	1	HBGF	
O=C(OC(=O)[C@@H]1C=CCCC1=O)c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508150	RCJQRJXIQCHVDY-WRTJMXRUSA-N	422.386	-0.916	50	1	HBGF	
O=C1NC(NNC(=O)c2ccccc2)=N[C@@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1	169301798	CVEKAUBPQTVDAA-UZLBHIALSA-N	412.450	-0.883	50	1	HBGF	
CN(NC(=O)CC(=O)NN(C)C(=S)c1cnn(C)c1)C(=S)c1cnn(C)c1	96929521	IJEHVWVSRWPHHN-UHFFFAOYSA-N	408.513	-0.479	50	1	HBGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376894	RDUDGDPTEQRJME-HTMOYYQRSA-N	408.948	-0.247	50	1	HBGF	
O=C1N2[C@@H]3[C@@H](O)C=C[C@H](O)[C@H]3C[C@]23SS[C@]12CC1=CC=C[C@H](O)[C@H]1N2C3=O	1857569268	QQJSAUCLZJFHSB-ZOSOKUFGSA-N	406.485	-0.246	50	1	HBGF	
O=C1NC(NNC(=O)c2ccccc2)=N[C@H]2C1=C1CCCN1[C@@]2(O)N1CCOCC1	169301799	CVEKAUBPQTVDAA-JXFKEZNVSA-N	412.450	-0.883	50	1	HBGF	
C[C@@H]1CCC(=O)C[C@@H](OOS(=O)(=O)O)[C@@H](OCOS(=O)(=O)O)CC(=O)O1	2356637813	GUWUNAHQQYZJNO-FKTZTGRPSA-N	422.386	-0.657	50	1	HBGF	
N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)/C=C/c1ccc(O)cc1	137748234	CUXBICPZQSXIEU-UWJUNBCGSA-N	421.402	-0.785	50	1	HBGF	
CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)NN	28816942	DMGIJRJGSKIPRS-UHFFFAOYSA-N	418.892	-0.325	50	1	HBGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)[C@H]2CC3CCN2CC3)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376899	RDUDGDPTEQRJME-OZOOROLRSA-N	408.948	-0.247	50	1	HBGF	
CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O	26403426	CSUCOOVIFGNVNZ-RVBZMBCESA-N	412.270	-0.016	50	1	HBGF	
Cn1cnc(C[C@H](N)C(=O)O)c1SSc1c(C[C@@H](N)C(=O)O)ncn1C	14589074	WDDONTKXWRIRLZ-OCAPTIKFSA-N	400.486	-0.138	50	1	HBGF	biogenic
CN(C)CCSSCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	618007597	BKPZUFQMBVHTEF-UHFFFAOYSA-N	400.530	-0.507	50	1	HBGF	
O=C(CC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O	299828617	ODAVFFOQFBBXOX-JRGWAENISA-N	404.335	-0.089	50	1	HBGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]2(O)CCl	40423345	MMJRTQVKSDYEAG-FWZIYDMOSA-N	416.854	-0.334	50	1	HBGF	
Cc1cn([C@H]2C=C[C@H](COC(=O)CNNC(=O)c3ccncc3)O2)c(=O)[nH]c1=O	28095902	CSAAOMBCPFCSFJ-ZIAGYGMSSA-N	401.379	-0.829	50	1	HBGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)COC(=O)/C=C/c1ccc(O)cc1	85859864	CUXBICPZQSXIEU-RFMGPGQISA-N	421.402	-0.785	50	1	HBGF	in-man
COC(=O)N[C@@H](C(=O)OC)[C@@H](Cc1c(C)nc2n(C)c3[nH]cnc3c(=O)n12)OO	86004125	FRYWGCQTDZARGT-NXEZZACHSA-N	408.371	-0.484	50	1	HBGF	endogenous,in-man
[N-]=[N+]=N[C@H](CI)c1cn(COC(CO)CO)c(=O)[nH]c1=O	27418207	DOOKZEDIWWHIBW-MRVPVSSYSA-N	411.156	-0.350	50	1	HBGF	
Cn1c(=O)c2c(ncn2CCCC(=O)N/N=C/c2ccc(O)cc2O)n(C)c1=O	1857641404	JIUKADOINSQWMP-AWQFTUOYSA-N	400.395	-0.225	50	1	HBGF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@@H]12	2356565864	NYXRAMZXDCVANM-MIKCSNIASA-N	424.446	-0.474	50	1	HBGF	
NC1=NON[C@@H]1N1N=N[C@@H](C(=O)N/N=C/c2ccncc2)[C@H]1CN1CCCCC1	35983669	HCKDRYSLMNQTIQ-LESPXGBMSA-N	400.447	-0.429	50	1	HBGF	
O=C1NC(NNC(=O)c2ccccc2)=N[C@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1	103168209	CVEKAUBPQTVDAA-OXJNMPFZSA-N	412.450	-0.883	50	1	HBGF