smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2(C#N)CCCCC2)n(C)c1=O	15181678	XCOXRPGLMQNLJR-UHFFFAOYSA-N	402.411	-0.680	30	40	HBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@H](O)[C@H]1C(=C)C(=O)OC)[C@@H](O)CO	252463651	NOGWCMMYTAXOCY-YPGIJBAISA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC[C@@H]4CCCO4)C3=O)N1C[C@@H]1N[C@@H]12	104213774	IBHSJZCRJYNJFO-NOPHWEFMSA-N	418.450	-0.841	30	40	HBEB	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1	32438626	HZBKXSSBIQBWQA-UHFFFAOYSA-N	424.460	-0.055	30	40	HBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@H](COS(C)(=O)=O)[C@@H]2O1	104090078	MXKFBKMOSNLGIG-USZNOCQGSA-N	418.486	-0.021	30	40	HBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H](COS(C)(=O)=O)[C@@H]2O1	104090082	MXKFBKMOSNLGIG-BJDJZHNGSA-N	418.486	-0.021	30	40	HBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	3830487	JFPVXVDWJQMJEE-FNJDJUNISA-N	424.391	-0.536	30	40	HBEB	in-man
C=CCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S	22172811	JJHZDSDBHZTDEF-DRXUAVOGSA-N	421.479	-0.222	30	40	HBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)c1=O	19318007	BKBKRWLNRFRJAR-NSHDSACASA-N	405.411	-0.938	30	40	HBEB	
CO[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104195577	UWDUPLJVBOJTCD-RGCMKSIDSA-N	423.465	-0.523	30	40	HBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	252463649	NOGWCMMYTAXOCY-HLVUYRRWSA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COCc2ccc3c(c2)OCO3)c1=O	31584757	IIJVIRRDRMXGRM-OAHLLOKOSA-N	417.418	-0.150	30	40	HBEB	
C[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)C(=O)NCc1cc(=O)n(C)c(=O)n1C	1615155005	GHZVLXDXOQKUCG-ZTMOJVSCSA-N	412.402	-0.636	30	40	HBEB	
C/C(=N\N[C@H](C)CS(=O)(=O)C[C@@H]1C[N+](C)(C)C[C@@H]1CS(=O)(=O)O)C(=O)O	16576600	FDTWLRXKVJMBTC-QDOBKIBLSA-O	414.526	-0.950	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	17950824	JERMDAVQYBUDDH-KJYCYCJSSA-N	418.450	-0.651	30	40	HBEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)cc1	12850871	ARHDPGHQGHNWQZ-AWEZNQCLSA-N	405.436	-0.621	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1	14414190	CAXLRAROZXYOHH-SYEQVDHESA-N	421.435	-0.258	30	40	HBEB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3[C@H](O)C[C@]4(CO4)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]312	1772592041	XRFJKTRXLRBRNF-QHMJKPMLSA-N	414.495	-0.606	30	40	HBEB	
CC(=O)OC1[C@H](OC(C)=O)[C@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	8602527	XVEACTPJNKPHGA-HSEDZPOISA-N	402.352	-0.573	30	40	HBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2C[C@@H](O)CO	9301800	RSPKERCHXRZIKS-LDFGVUFUSA-N	403.355	-0.869	30	40	HBEB	
C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	36626393	NDJXONGOGUDIAU-CQSZACIVSA-N	409.512	-0.419	30	40	HBEB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H]3O[S@](=O)O[C@H]32)c(=O)[nH]c1=O	12653681	QKUUEHXPYMSZND-JNFPEASJSA-N	408.388	-0.038	30	40	HBEB	biogenic
Nc1ncnc2c1nc(N/N=C/c1ccccc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8818327	NVRAPKHZDCSSSJ-KFFALWPESA-N	401.383	-0.828	30	40	HBEB	biogenic
O=S(=O)(O)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](O)S(=O)(=O)O	104271294	BAADKBLLDHCFHA-JCYAYHJZSA-N	422.224	-0.060	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc(O)c1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8964830	QVEZFXOWNFUOJL-VGKAJPLXSA-N	401.383	-0.828	30	40	HBEB	
COC(=O)/C=c1\s/c(=C(/C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O	7813373	BQKGRWFOQZTJSK-GJPSXPRMSA-N	408.233	-0.225	30	40	HBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O	22284739	UGLCEAPUWORTAI-UHFFFAOYSA-N	401.448	-0.052	30	40	HBEB	
Cn1c(=O)c2c(nc(N3CCCCC3)n2CC/N=C/N2CCOCC2)n(C)c1=O	3617713	DGCRTKVDBFCENY-XSFVSMFZSA-N	403.487	-0.216	30	40	HBEB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H]3O[S@@](=O)O[C@H]32)c(=O)[nH]c1=O	19703028	QKUUEHXPYMSZND-IAVSWCHLSA-N	408.388	-0.038	30	40	HBEB	biogenic
Cn1c(N)c(C(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	28960779	CJSJPTBDHZEACW-UHFFFAOYSA-N	410.478	-0.072	30	40	HBEB	
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc2c(c1)OCO2	5675164	SAIRETXKHWVUAK-MFCZKXCZSA-N	410.386	-0.341	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740504	UUWMKIXWBJBBFG-VGKAJPLXSA-N	401.383	-0.828	30	40	HBEB	
Cn1c(NCc2ccccc2S(=O)(=O)N2CCOCC2)c(C#N)c(=O)n(C)c1=O	14301913	VZGAAPLKMUXJNG-UHFFFAOYSA-N	419.463	-0.411	30	40	HBEB	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C	3870889	LMIQCBIEAHJAMZ-GUTXKFCHSA-N	415.535	-0.345	30	40	HBEB	in-vitro
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(OC)ccc2OC)CC1=O	8559078	FURARPOMTRMOKY-LBPRGKRZSA-N	403.391	-0.157	30	40	HBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H](COS(C)(=O)=O)[C@@H]2O1	104090075	MXKFBKMOSNLGIG-FIQHERPVSA-N	418.486	-0.021	30	40	HBEB	
CC1(C)OC[C@@H]([C@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)O1	104189385	GSDSCWGTQKUWGC-BJDJZHNGSA-N	418.486	-0.021	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1	22067032	CAXLRAROZXYOHH-ABYLEIOUSA-N	421.435	-0.258	30	40	HBEB	in-vitro
COc1ccc(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1C(N)=O	1775973757	YSIDJGQRMUSUCJ-UHFFFAOYSA-N	402.436	-0.035	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc(O)c1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8964831	QVEZFXOWNFUOJL-BSYMZFDZSA-N	401.383	-0.828	30	40	HBEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	22195310	WYDGEJSAHWCKJC-CYBMUJFWSA-N	420.495	-0.235	30	40	HBEB	
CN(C)S(=O)(=O)N1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21	96248735	YPRBWXRRBSDGOG-CABCVRRESA-N	400.482	-0.562	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1	4822295	CAXLRAROZXYOHH-MBMVNNNZSA-N	421.435	-0.258	30	40	HBEB	in-vitro
Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740506	UUWMKIXWBJBBFG-YGFHNYTESA-N	401.383	-0.828	30	40	HBEB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F	19800787	FAODJOVFCLFVEG-UAKXSSHOSA-N	412.214	-0.563	30	40	HBEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O	4539972	BQKGRWFOQZTJSK-MHILFYBOSA-N	408.233	-0.225	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740505	UUWMKIXWBJBBFG-BSYMZFDZSA-N	401.383	-0.828	30	40	HBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1	14235562	UAPKSBMHOHOREG-ZDUSSCGKSA-N	405.436	-0.621	30	40	HBEB	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NS(=O)(=O)c1cc(F)ccc1OC	41107668	JPMVHQYWXUWZHL-JTQLQIEISA-N	421.407	-0.470	30	40	HBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1OC	40387050	OFBDYBDUPOAYQN-UHFFFAOYSA-N	413.500	-0.510	30	40	HBEB	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCO	96503366	SDOHHKOXBMTMMG-UHFFFAOYSA-N	408.488	-0.255	30	40	HBEB	in-vitro
C[C@H]1CN(C(=O)CCOS(C)(=O)=O)[C@H](C)CN1C(=O)CCOS(C)(=O)=O	1690610	ATZPAHQHQBKEJW-TXEJJXNPSA-N	414.502	-0.833	30	40	HBEB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	3830484	JFPVXVDWJQMJEE-HOLUGQTGSA-N	424.391	-0.536	30	40	HBEB	in-man
CCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	254843952	DMXGKTWTDFFUGU-FSPSUXSGSA-N	403.407	-0.845	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1	104037380	JERMDAVQYBUDDH-UJVMKEPESA-N	418.450	-0.651	30	40	HBEB	
C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CCOCC1	583651378	MBONQQMPWIESDI-KRWDZBQOSA-N	405.476	-0.035	30	40	HBEB	
CCN1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1	1889091925	XEMIIRBFQACRPH-UHFFFAOYSA-N	403.527	-0.290	30	40	HBEB	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCCCC1	32876691	KNFKIPMWMVTHAK-GFCCVEGCSA-N	416.438	-0.292	30	40	HBEB	
O=S(=O)(N=C1NCN(CCN2CCOCC2)CN1)c1cccc2nsnc12	40387474	KBHWJGZOKOKDGQ-UHFFFAOYSA-N	411.513	-0.522	30	40	HBEB	
Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)CC2)o1	31917655	UCAHSJMAVBOBRC-UHFFFAOYSA-N	415.366	-0.628	30	40	HBEB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3[C@H](O)C[C@]4(CO4)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]312	1772592039	XRFJKTRXLRBRNF-KGOALHPDSA-N	414.495	-0.606	30	40	HBEB	
N#CCn1c(CN2CCN(CC(=O)N3CCOCC3)CC2)nc2ccccc2c1=O	23247975	GMNUAJKANJHHFJ-UHFFFAOYSA-N	410.478	-0.104	30	40	HBEB	
COc1cccc2c1[C@H](OC)[C@]13O[C@@]1(C2=O)[C@H](O)[C@H](C)[C@@](O)(C(=O)[C@@H]1O[C@H]1C)[C@@H]3O	6041493	WWNXYRCJJRRWAQ-ALCXHWRFSA-N	420.414	-0.454	30	40	HBEB	biogenic,in-vitro
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)NCCN)C(C)(C)C	98183472	LMIQCBIEAHJAMZ-NFAWXSAZSA-N	415.535	-0.345	30	40	HBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	271775161	JFPVXVDWJQMJEE-YGRLFVJLSA-N	424.391	-0.536	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	247997937	CAXLRAROZXYOHH-VYHVBIQSSA-N	421.435	-0.258	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	4403684	JERMDAVQYBUDDH-ZACWIKIRSA-N	418.450	-0.651	30	40	HBEB	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12	33833910	SIOXYUXOHTZOOM-FOCBMKBOSA-N	424.446	-0.126	30	40	HBEB	biogenic,in-vitro
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)NC(N)=O)S2)c(C(=O)O)c1OC	9489427	GAYXAGXKWOAZCN-GIGVHJDUSA-N	423.407	-0.092	30	40	HBEB	
CS(=O)(=O)OCC1CC(COS(C)(=O)=O)CC(COS(C)(=O)=O)C1	1602092	AQPMHPJUVUFUBY-UHFFFAOYSA-N	408.516	-0.053	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	8740490	FKUNDSQGUUSYPH-XTRHNGARSA-N	415.410	-0.525	30	40	HBEB	
C=C(C(=O)O[C@H]1C[C@@]2(C)[C@@H](O)CCC(=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271303	NOGWCMMYTAXOCY-WNTNUOBASA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O	100362602	CNHOKOAQPTUOAD-VIFPVBQESA-N	416.391	-0.427	30	40	HBEB	
Cn1c(Oc2ccccc2/N=C/c2c(N)n(C)c(=O)n(C)c2=O)cc(=O)n(C)c1=O	1240757	BVCAFHZFIONYMH-UFFVCSGVSA-N	412.406	-0.394	30	40	HBEB	
O=c1c(=NC(=N/O)/C(N=c2c(=O)c3ccccc3c2=O)=N\O)c(=O)c2ccccc12	6864779	RMUQSKXVCUHGHX-BLVCXSLXSA-N	402.322	-0.738	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc(O)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9322304	QVEZFXOWNFUOJL-KFFALWPESA-N	401.383	-0.828	30	40	HBEB	biogenic
N/C(=N\[N+](=O)[O-])NCCC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	27562881	GQVYMRCXBVXSDC-GFCCVEGCSA-N	410.387	-0.642	30	40	HBEB	
O=S(=O)(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@H](O)S(=O)(=O)O	104271290	BAADKBLLDHCFHA-XIXRPRMCSA-N	422.224	-0.060	30	40	HBEB	
COc1ccccc1/C=N/Nc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16228350	LZAHGSLOYOAQKB-DXALFEDPSA-N	416.394	-0.814	30	40	HBEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	12909399	BSVOALPJRWNEGL-UHFFFAOYSA-N	408.440	-0.929	30	40	HBEB	
C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5220194	SPMOJIMKIOIXRO-JMIFQINSSA-N	415.395	-0.238	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	169682707	SPMOJIMKIOIXRO-QYXWGXCQSA-N	415.395	-0.238	30	40	HBEB	
CCn1c(=O)c(=O)n(CC(=O)NCCC#N)c2cc(S(=O)(=O)N(C)C)ccc21	12915710	SSYAJHVJPGAZOB-UHFFFAOYSA-N	407.452	-0.537	30	40	HBEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	22195312	WYDGEJSAHWCKJC-ZDUSSCGKSA-N	420.495	-0.235	30	40	HBEB	
CCNC(=O)C[C@@H]1S/C(=N\N=C2\NC(=O)[C@H](CC(=O)NCC)S2)NC1=O	16681657	DUTLZGMRMZXWNE-YUMQZZPRSA-N	400.486	-0.871	30	40	HBEB	
CS(=O)(=O)OCCN(Cc1ccc(OS(C)(=O)=O)cc1)S(C)(=O)=O	1730257	CPLZJYJRSWJXLA-UHFFFAOYSA-N	401.484	-0.237	30	40	HBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc3n(C)c(=O)c4ccccc4n23)c1=O	23297485	RVMHOZOFLDMMBU-UHFFFAOYSA-N	421.417	-0.513	30	40	HBEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1	19330307	FNTRWBBFVSHPLY-UHFFFAOYSA-N	424.527	-0.178	30	40	HBEB	
C#CCN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	585117879	RFTVVQFTXLBNDD-UHFFFAOYSA-N	404.492	-0.412	30	40	HBEB	
CO[C@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104195580	UWDUPLJVBOJTCD-CXTNEJHOSA-N	423.465	-0.523	30	40	HBEB	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CC[C@@H]12	1772591773	OWBOBWLOKJCIJH-AOQCQSMISA-N	424.446	-0.126	30	40	HBEB	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)NC(=O)N=C3O)n2Cc2ccccc2)n(C)c1=O	17250054	PDTNDQIFNRLPGD-UHFFFAOYSA-N	424.377	-0.544	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8964843	NVRAPKHZDCSSSJ-BSYMZFDZSA-N	401.383	-0.828	30	40	HBEB	
O=C1C=CC(=O)N1C[C@H]1CC[C@H](C(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)CC1	514280155	FPKVOQKZMBDBKP-DCAQKATOSA-N	414.392	-0.809	30	40	HBEB	
CO[C@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104195574	UWDUPLJVBOJTCD-BHPKHCPMSA-N	423.465	-0.523	30	40	HBEB	
[N-]=[N+]=NCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O	888086809	PKNZIAMWWCOXMJ-UHFFFAOYSA-N	418.403	-0.013	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	4403685	JERMDAVQYBUDDH-OHNWUGPBSA-N	418.450	-0.651	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1	4822289	CAXLRAROZXYOHH-PLNCSYRRSA-N	421.435	-0.258	30	40	HBEB	
C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)CC1	1656641444	DGJRTEGIAOYHGV-UHFFFAOYSA-N	420.444	-0.184	30	40	HBEB	
C[C](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C)C(=O)NCCN	1560407444	DJQOHCJKQRSNRW-UKRRQHHQSA-N	414.527	-0.182	30	40	HBEB	
COC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@@H]1[C@]16CCC(=O)[C@]1(O6)[C@H]5[C@@]2(C(=O)OC)[C@H]4[C@@]12CCC(=O)[C@]31O2	104288802	OKIWCPAREPOUJH-BMVNTMPOSA-N	412.394	-0.188	30	40	HBEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	271775157	JFPVXVDWJQMJEE-IINYFYTJSA-N	424.391	-0.536	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245230485	SPMOJIMKIOIXRO-RIUYPTKQSA-N	415.395	-0.238	30	40	HBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	254005599	JFPVXVDWJQMJEE-QMTHXVAHSA-N	424.391	-0.536	30	40	HBEB	investigational
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	245227133	BPWKNGFHWPRFQU-GBSAAQIZSA-N	409.442	-0.159	30	40	HBEB	
N#Cc1c2n(c(=O)n(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c1=O)CCC2	8276613	UIOOFSRFZYZOAQ-AWEZNQCLSA-N	420.491	-0.214	30	40	HBEB	
C[C@@H]1CN(C(=O)CCOS(C)(=O)=O)[C@H](C)CN1C(=O)CCOS(C)(=O)=O	104385208	ATZPAHQHQBKEJW-VXGBXAGGSA-N	414.502	-0.833	30	40	HBEB	
C=CCO[C@H]1O[C@H](CS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5882546	HCZLEHRZDJJULM-KHMAMNHCSA-N	410.397	-0.403	30	40	HBEB	
C=C1C(=O)O[C@H]2CC(C)=CCCC(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CC[C@@H]12	1772591775	OWBOBWLOKJCIJH-FGGHVJNJSA-N	424.446	-0.126	30	40	HBEB	
CN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(C)C1=O	13121965	JKRMWIJNNQUWGL-UHFFFAOYSA-N	409.424	-0.474	30	40	HBEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccc([N+](=O)[O-])cc1	13785087	NPFIXZWZKHHJOZ-XGCXUPMPSA-N	417.382	-0.479	30	40	HBEB	
Cn1cc(N2CCC(NS(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	1889148984	NZMODVGNABIOTP-UHFFFAOYSA-N	403.464	-0.097	30	40	HBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1	14235565	UAPKSBMHOHOREG-CYBMUJFWSA-N	405.436	-0.621	30	40	HBEB	
OCc1cn([C@H]2CCCN(CC#CCN3CCC[C@@H](n4cc(CO)nn4)C3)C2)nn1	1117706610	LNHHHRDMXNGCOL-BGYRXZFFSA-N	414.514	-0.168	30	40	HBEB	
CCNC(=O)C[C@@H]1S/C(=N\N=C2\NC(=O)[C@@H](CC(=O)NCC)S2)NC1=O	16681659	DUTLZGMRMZXWNE-OCAPTIKFSA-N	400.486	-0.871	30	40	HBEB	
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c1=O)CCC2	9253809	XCLCGDADHCNUFG-UHFFFAOYSA-N	411.374	-0.053	30	40	HBEB	
CS(=O)(=O)OCC1=C(COS(C)(=O)=O)C(=O)c2c(O)ccc(O)c2C1=O	73410928	BLJTZLUTXMKDEX-UHFFFAOYSA-N	406.390	-0.274	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1	104037373	JERMDAVQYBUDDH-XODNNFAESA-N	418.450	-0.651	30	40	HBEB	
O=c1[nH]cnc2c1nc(N/N=C/C=C/c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16450889	JXYFXCHMFWLJEK-XDIRNCTESA-N	412.406	-0.158	30	40	HBEB	
CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)N(CCN)[C@@H](C)C(N)=O)C(C)(C)C	1776011190	JQXFTFYLJUNJLZ-KCQAQPDRSA-N	415.535	-0.264	30	40	HBEB	
N#Cc1cccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCOCC4)[C@H]32)c1	8636499	VXBRXFHTKIRNDF-HHARLNAUSA-N	402.476	-0.410	30	40	HBEB	biogenic,in-vitro
Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740507	UUWMKIXWBJBBFG-VDTYJOMKSA-N	401.383	-0.828	30	40	HBEB	
CN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(C)C1=O	3180264	TVGLJMXVRPSIPI-UHFFFAOYSA-N	409.424	-0.474	30	40	HBEB	
CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1	225455429	BUHZTPLXMFRPCK-MBYZHAKNSA-N	424.446	-0.784	30	40	HBEB	biogenic,in-vitro
N#Cc1cccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575424883	VMUXPTUWEAJERH-ZIAGYGMSSA-N	418.518	-0.077	30	40	HBEB	
N#CCCN1CCN(CN2CCN(CN3CCN(CCC#N)CC3)C2=S)CC1	19313315	JFOYTBXSMQTCFS-UHFFFAOYSA-N	404.588	-0.134	30	40	HBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@@H]([C@H](OS(C)(=O)=O)[C@H]2COC(C)(C)O2)O1	104189387	GSDSCWGTQKUWGC-NOOOWODRSA-N	418.486	-0.021	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	8740487	FKUNDSQGUUSYPH-BOLDKVPESA-N	415.410	-0.525	30	40	HBEB	
COCCOCCOCCOCCOCCOCCOCCOS(C)(=O)=O	114708141	ABSVPRBGVPHWDJ-UHFFFAOYSA-N	418.505	-0.291	30	40	HBEB	
CCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O	254843950	DMXGKTWTDFFUGU-CQLYOCRWSA-N	403.407	-0.845	30	40	HBEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	24699134	IEVRWXPBWJCEOL-MRXNPFEDSA-N	421.523	-0.038	30	40	HBEB	
C=CCNC(=O)NC(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC	21760397	RXZJCGCRXADNEZ-UHFFFAOYSA-N	409.395	-0.345	30	40	HBEB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	3830486	JFPVXVDWJQMJEE-SFOLUKAXSA-N	424.391	-0.536	30	40	HBEB	in-man
Cn1c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(=O)n(C)c1=O	25107045	QKFKWEHRUCSPLE-UHFFFAOYSA-N	403.464	-0.538	30	40	HBEB	
C=CCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5882542	HCZLEHRZDJJULM-RYPNDVFKSA-N	410.397	-0.403	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	104037368	JERMDAVQYBUDDH-AKANNTOXSA-N	418.450	-0.651	30	40	HBEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCN(C(=S)NC)CC2)C1=O	20327510	NUGIJVGFOGMITD-BUHFOSPRSA-N	408.528	-0.374	30	40	HBEB	
C=C(C(=O)OC)[C@@H]1[C@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@@H]1O	252463648	NOGWCMMYTAXOCY-CLWWOQLESA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)c1=O	19318005	BKBKRWLNRFRJAR-LLVKDONJSA-N	405.411	-0.938	30	40	HBEB	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CC[C@H]12	1772591776	OWBOBWLOKJCIJH-SDQRJTSNSA-N	424.446	-0.126	30	40	HBEB	
O=S(=O)(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@H](O)S(=O)(=O)O	104271287	BAADKBLLDHCFHA-LWMBPPNESA-N	422.224	-0.060	30	40	HBEB	
NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)O	39811036	NTUPOKHATNSWCY-OWCLPIDISA-N	418.498	-0.830	30	40	HBEB	
C=CCNC(=O)N1C[C@@H]2Oc3ccccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1	1534612811	KNDNNRLACMSTPN-LZWOXQAQSA-N	410.496	-0.402	30	40	HBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@@H]([C@@H](OS(C)(=O)=O)[C@H]2COC(C)(C)O2)O1	100052505	GSDSCWGTQKUWGC-RHYQMDGZSA-N	418.486	-0.021	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8964893	IEPYODNCPLXUPY-RDWCFVGKSA-N	424.421	-0.053	30	40	HBEB	biogenic
N#C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	102949718	JICJGRCOBBGRFJ-KGENOOAVSA-N	422.448	-0.088	30	40	HBEB	
OCc1cn([C@@H]2CCCN(CC#CCN3CCC[C@@H](n4cc(CO)nn4)C3)C2)nn1	1117706615	LNHHHRDMXNGCOL-WOJBJXKFSA-N	414.514	-0.168	30	40	HBEB	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NCCN)C(C)(C)C	37858643	LMIQCBIEAHJAMZ-UMVBOHGHSA-N	415.535	-0.345	30	40	HBEB	in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COCc2ccc3c(c2)OCO3)c1=O	31584761	IIJVIRRDRMXGRM-HNNXBMFYSA-N	417.418	-0.150	30	40	HBEB	
CC(=O)OC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	8602528	XVEACTPJNKPHGA-UWZVFTLLSA-N	402.352	-0.573	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1	247997932	CAXLRAROZXYOHH-DPYKFYPSSA-N	421.435	-0.258	30	40	HBEB	
CCOC(=O)N[C@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)NC(=O)OCC	100342263	CSWRQKKEMDJIQS-AOOOYVTPSA-N	420.462	-0.832	30	40	HBEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)cc1	12850877	ARHDPGHQGHNWQZ-CQSZACIVSA-N	405.436	-0.621	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8964845	NVRAPKHZDCSSSJ-VDTYJOMKSA-N	401.383	-0.828	30	40	HBEB	
C=C(C)C(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O	5220193	SPMOJIMKIOIXRO-RPUYLAQPSA-N	415.395	-0.238	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1OC	15219174	MKXZBCYVHJHQQO-VXLYETTFSA-N	402.411	-0.111	30	40	HBEB	biogenic
C=C(C(=O)O[C@H]1C[C@]2(C)[C@@H](O)CCC(=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271307	NOGWCMMYTAXOCY-NHAGCDNQSA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
Nc1ncnc2c1nc(N/N=C/c1cccc(O)c1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8964832	QVEZFXOWNFUOJL-YGFHNYTESA-N	401.383	-0.828	30	40	HBEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	97046592	IEVRWXPBWJCEOL-INIZCTEOSA-N	421.523	-0.038	30	40	HBEB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)n(C)c1=O	90607636	PAWIBPBVRRVJBU-UHFFFAOYSA-N	423.433	-0.230	30	40	HBEB	
O=C1N[C@H]2CS[C@@H](CCCCC(=O)ON3C(=O)C[C@@H](S(=O)(=O)O)C3=O)[C@@H]2N1	100484570	YCZTUBHUGXHSKE-APOZVJGGSA-N	421.453	-0.814	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1	4822297	CAXLRAROZXYOHH-XZBIERFOSA-N	421.435	-0.258	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	16215955	QUMSVHCSVAWZHA-DXALFEDPSA-N	416.394	-0.814	30	40	HBEB	
O=C1C=CC(=O)N1C[C@H]1CC[C@H](C(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)CC1	514280156	FPKVOQKZMBDBKP-GMTAPVOTSA-N	414.392	-0.809	30	40	HBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cc(OC)ccc2OC)CC1=O	8559081	FURARPOMTRMOKY-GFCCVEGCSA-N	403.391	-0.157	30	40	HBEB	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238761665	PMGQCIZHFNQTAO-LWJKYDNQSA-N	412.479	-0.018	30	40	HBEB	biogenic,in-vitro
CC1(C)O[C@H]2[C@H](COS(C)(=O)=O)OC(C)(C)O[C@@H]2[C@@H](COS(C)(=O)=O)O1	104090072	MXKFBKMOSNLGIG-IWDIQUIJSA-N	418.486	-0.021	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	8837024	FKUNDSQGUUSYPH-LKCJKRFLSA-N	415.410	-0.525	30	40	HBEB	biogenic
N#Cc1cccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575424877	VMUXPTUWEAJERH-KBPBESRZSA-N	418.518	-0.077	30	40	HBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)CO	252463650	NOGWCMMYTAXOCY-ODRPDRGCSA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21	100875749	XDWROAMCUAQPOX-VLGSPTGOSA-N	406.445	-0.440	30	40	HBEB	
CC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	17823775	XVEACTPJNKPHGA-DITZSBANSA-N	402.352	-0.573	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1	105106208	CAXLRAROZXYOHH-YSLLHCQFSA-N	421.435	-0.258	30	40	HBEB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCCCC1	32876692	KNFKIPMWMVTHAK-LBPRGKRZSA-N	416.438	-0.292	30	40	HBEB	
C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	36626392	NDJXONGOGUDIAU-AWEZNQCLSA-N	409.512	-0.419	30	40	HBEB	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cccc(C#N)c1	12825124	POCNZZAQJDDXTG-LLVKDONJSA-N	410.390	-0.124	30	40	HBEB	
N#Cc1c2n(c(=O)n(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)c1=O)CCC2	10974311	LGXONNDVGFQOFY-UHFFFAOYSA-N	400.395	-0.886	30	40	HBEB	
CCOC(=O)N[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)NC(=O)OCC	100342272	CSWRQKKEMDJIQS-UWVGGRQHSA-N	420.462	-0.832	30	40	HBEB	
OCc1cn([C@H]2CCCN(CC#CCN3CCC[C@H](n4cc(CO)nn4)C3)C2)nn1	1117706613	LNHHHRDMXNGCOL-PMACEKPBSA-N	414.514	-0.168	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(C)=O	5220190	SPMOJIMKIOIXRO-QXUSFIETSA-N	415.395	-0.238	30	40	HBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1	4822286	CAXLRAROZXYOHH-LRCAOYNASA-N	421.435	-0.258	30	40	HBEB	in-vitro
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3[C@H](O)C[C@]4(CO4)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]312	1772592040	XRFJKTRXLRBRNF-NEBIXPNSSA-N	414.495	-0.606	30	40	HBEB	
CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	104034587	XVEACTPJNKPHGA-MLCRCIAVSA-N	402.352	-0.573	30	40	HBEB	
CCOC(=O)N[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)NC(=O)OCC	100342267	CSWRQKKEMDJIQS-NXEZZACHSA-N	420.462	-0.832	30	40	HBEB	
C=CCO[C@H]1O[C@@H](CS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5882540	HCZLEHRZDJJULM-AHDPXTMNSA-N	410.397	-0.403	30	40	HBEB	
Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1COC(C)(C)C2	20650087	GUENYKNPHGOHKE-UHFFFAOYSA-N	401.467	-0.130	30	40	HBEB	
C#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CCOCC1	583651381	MBONQQMPWIESDI-QGZVFWFLSA-N	405.476	-0.035	30	40	HBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	100466302	BPWKNGFHWPRFQU-CDNTWCJUSA-N	409.442	-0.159	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5220198	SPMOJIMKIOIXRO-UJHHCITNSA-N	415.395	-0.238	30	40	HBEB	
O=C1CSC(=S)N1NCOCC#CCOCNN1C(=O)CSC1=S	3140808	NDGNOAKVYPNDGT-UHFFFAOYSA-N	406.536	-0.332	30	40	HBEB	
CN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1(C#N)CCCCC1	9666655	CWNWSXYXSBWNQK-UHFFFAOYSA-N	416.438	-0.338	30	40	HBEB	
N#Cc1ccc(CN2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22804802	MKPIWSLKNOLIHK-QGZVFWFLSA-N	419.507	-0.311	30	40	HBEB	
CCNC(=O)C[C@H]1S/C(=N\N=C2\NC(=O)[C@@H](CC(=O)NCC)S2)NC1=O	16681660	DUTLZGMRMZXWNE-HTQZYQBOSA-N	400.486	-0.871	30	40	HBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@@H](O)CCC(=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271311	NOGWCMMYTAXOCY-SETMLFJESA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
C[C@H]1CN(C(=O)CCOS(C)(=O)=O)[C@@H](C)CN1C(=O)CCOS(C)(=O)=O	104385218	ATZPAHQHQBKEJW-RYUDHWBXSA-N	414.502	-0.833	30	40	HBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	4403687	JERMDAVQYBUDDH-YFXIJQFYSA-N	418.450	-0.651	30	40	HBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2C[C@H](O)CO	5358143	RSPKERCHXRZIKS-HMVWTOQKSA-N	403.355	-0.869	30	40	HBEB	
C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F	3378609	JNOZQENOFZDQOR-UHFFFAOYSA-N	409.342	-0.063	30	40	HBEB	
Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12878835	PQWFGPBQEDWMIE-UHFFFAOYSA-N	407.481	-0.293	30	40	HBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	3830485	JFPVXVDWJQMJEE-SWWZKJRFSA-N	424.391	-0.536	30	40	HBEB	biogenic,in-man
C/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40423387	FCGCMRDADMTJIM-LFDIKFNASA-N	417.414	-0.387	30	40	HBEB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2C[C@@H](O)CO	8926085	PTLRDVACQVQHML-LDFGVUFUSA-N	403.355	-0.869	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	8740491	FKUNDSQGUUSYPH-ANOYREHASA-N	415.410	-0.525	30	40	HBEB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cccc(C#N)c1	12825126	POCNZZAQJDDXTG-NSHDSACASA-N	410.390	-0.124	30	40	HBEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	271775151	JFPVXVDWJQMJEE-HZMBPMFUSA-N	424.391	-0.536	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc(O)c1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8964833	QVEZFXOWNFUOJL-VDTYJOMKSA-N	401.383	-0.828	30	40	HBEB	
Cc1nc(CN2CCN(CC#CCN3CCN(Cc4n[nH]c(C)n4)CC3)CC2)n[nH]1	671242468	YOTITBXOHOFPTF-UHFFFAOYSA-N	412.546	-0.522	30	40	HBEB	
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(NN)nc(NN)n1)[N+](=O)[O-]	13892861	ZRHIUTMJZXUYJL-UHFFFAOYSA-N	400.396	-0.402	30	40	HBEB	
CCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@H]1O	254843953	DMXGKTWTDFFUGU-ZPFNRVMVSA-N	403.407	-0.845	30	40	HBEB	
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)c1	20463927	CUEFDEDNWARIDO-ZQOJQMTGSA-N	415.450	-0.270	30	40	HBEB	biogenic,in-vitro
Cc1cc(C)nc(/N=C(\N)N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)n1	54263505	HWORNXARAZSHSH-UHFFFAOYSA-N	412.458	-0.864	30	40	HBEB	
COC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@]16O[C@]1(CCC6=O)[C@H]5[C@]2(C(=O)OC)[C@H]4[C@]12O[C@@]31CCC2=O	104288812	OKIWCPAREPOUJH-WTLOIPQKSA-N	412.394	-0.188	30	40	HBEB	
CCCCn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)[nH]c(=O)n2C	10272098	UXFUDRVJAJNMIO-UHFFFAOYSA-N	404.387	-0.958	30	40	HBEB	
C=CCO[C@H]1O[C@@H](CS(=O)(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5882538	HCZLEHRZDJJULM-JARUQAPTSA-N	410.397	-0.403	30	40	HBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	8740488	FKUNDSQGUUSYPH-KYFREVNRSA-N	415.410	-0.525	30	40	HBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2C[C@H](O)CO	8926084	PTLRDVACQVQHML-HMVWTOQKSA-N	403.355	-0.869	30	40	HBEB	
COCCNC(=O)CN(CC(=O)NCCOC)S(=O)(=O)c1ccc(C#N)cc1	12696734	CTXRJXWCRSPEBE-UHFFFAOYSA-N	412.468	-0.926	30	40	HBEB	
O=C(ON1C(=O)CCC1=O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1	144440377	XQKWMVCLKMJNNJ-UHFFFAOYSA-N	409.310	-0.234	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8964844	NVRAPKHZDCSSSJ-YGFHNYTESA-N	401.383	-0.828	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	229845356	SPMOJIMKIOIXRO-ORDFZIBCSA-N	415.395	-0.238	30	40	HBEB	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)OC)N(C(=O)CSC)C1	3838877	NIMFZYDQDNLSFK-MJBXVCDLSA-N	412.512	-0.032	30	40	HBEB	biogenic,in-vitro
Cc1c(Cc2c(C)c(C#N)c(=O)n(CCO)c2O)c(O)n(CCO)c(=O)c1C#N	3174174	NYWXVKARNNFLTM-UHFFFAOYSA-N	400.391	-0.643	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8964842	NVRAPKHZDCSSSJ-VGKAJPLXSA-N	401.383	-0.828	30	40	HBEB	
N#Cc1cccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575424882	VMUXPTUWEAJERH-OKILXGFUSA-N	418.518	-0.077	30	40	HBEB	
CO[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104195582	UWDUPLJVBOJTCD-GUIRCDHDSA-N	423.465	-0.523	30	40	HBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	245227134	BPWKNGFHWPRFQU-JVOBEXOSSA-N	409.442	-0.159	30	40	HBEB	
COC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@]16O[C@]1(CCC6=O)[C@H]5[C@@]2(C(=O)OC)[C@H]4[C@]12O[C@@]31CCC2=O	104288815	OKIWCPAREPOUJH-ZSWCYOCLSA-N	412.394	-0.188	30	40	HBEB	
N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O	27562884	GQVYMRCXBVXSDC-LBPRGKRZSA-N	410.387	-0.642	30	40	HBEB	
COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NS(=O)(=O)c1cc(F)ccc1OC	41107670	JPMVHQYWXUWZHL-SNVBAGLBSA-N	421.407	-0.470	30	40	HBEB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1	57964177	LMJCEMYLNIURGI-UHFFFAOYSA-N	403.468	-0.110	30	40	HBEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)NC(N)=O)S2)c(C(=O)O)c1OC	2552096	GAYXAGXKWOAZCN-YSITYURMSA-N	423.407	-0.092	30	40	HBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	4388730	BPWKNGFHWPRFQU-RSVWRCHESA-N	409.442	-0.159	30	40	HBEB	
N#Cc1c2n(c(=O)n(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c1=O)CCC2	8276608	UIOOFSRFZYZOAQ-CQSZACIVSA-N	420.491	-0.214	30	40	HBEB	
COc1cc(/C=C/C(=O)c2ccnn2C)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	85878197	WVLVJNLKKCZBSY-VNDLDURKSA-N	420.418	-0.497	30	40	HBEB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1	19330316	NJYHMCNFOPGLPT-UHFFFAOYSA-N	410.500	-0.568	30	40	HBEB	
CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C#N)c3)[C@H]3CO[C@@H]2O3)CC1	20463699	UMSWTDYBKNQLEK-IEWDOMPSSA-N	415.450	-0.303	30	40	HBEB	biogenic,in-vitro
C#CCNS(=O)(=O)c1cccc(C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)c1	18393757	YBWOERQPXUDHKA-UHFFFAOYSA-N	421.431	-0.115	30	40	HBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8836576	UUWMKIXWBJBBFG-KFFALWPESA-N	401.383	-0.828	30	40	HBEB	biogenic
C[C](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)NO)CC(C)C)C(C)(C)C)C(=O)NCCN	1560407442	DJQOHCJKQRSNRW-DZGCQCFKSA-N	414.527	-0.182	30	40	HBEB	
COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]([C@]67CCC(=O)[C@]6(O7)[C@H]51)[C@@]2(C(=O)OC)[C@H]4[C@]12O[C@@]31CCC2=O	104288808	OKIWCPAREPOUJH-GXFSRQPUSA-N	412.394	-0.188	30	40	HBEB	
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@@H](O)CCC(=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271315	NOGWCMMYTAXOCY-VDXLYRIFSA-N	412.435	-0.736	30	40	HBEB	biogenic,in-vitro
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O	58157405	XKEFVJHOOLJMRG-UHFFFAOYSA-N	424.435	-0.139	30	40	HBEB	
Cc1ccc(S(=O)(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1	1621276	KDRHRBJZVCMOOL-UHFFFAOYSA-N	415.511	-0.062	30	40	HBEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O	13811088	BQKGRWFOQZTJSK-FDCMAIFOSA-N	408.233	-0.225	30	40	HBEB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC/N=C2\CCCCCN2)n(C)c1=O	1068182	NXGZPRNYVOUPMD-UHFFFAOYSA-N	403.487	-0.168	30	40	HBEB	
CC1(C)OC[C@@H]([C@@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)O1	104189389	GSDSCWGTQKUWGC-FIQHERPVSA-N	418.486	-0.021	30	40	HBEB	
C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	245230484	SPMOJIMKIOIXRO-AAEZLKGMSA-N	415.395	-0.238	30	40	HBEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccc([N+](=O)[O-])cc1	13785089	NPFIXZWZKHHJOZ-CATAHAEOSA-N	417.382	-0.479	30	40	HBEB	
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